[xcrysden] PWSCF 3.0 and XCrysDen 1.4.1

Nichols A. Romero xcrysden@democritos.it
Thu, 26 Jan 2006 17:25:38 -0500


------=_Part_2444_15345920.1138314338369
Content-Type: text/plain; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
Content-Disposition: inline

Hi,

Is there a size limit on the PWSCF output files that XCrysDen can read
using the command?

xcrysden --pw_out filename

I was able to do this succesfully with a file which only had 30 or so
relaxation steps. This one has about 100. I see the awk script running
in the background when I type 'top'. For the output file which contain
only 30 relaxation steps, XCrysDen loaded the data in less than a
minute. In this latter case which has about 1000 relaxation steps, the
awk script has been running for 30 minutes.

Could someone else try this with my output file and see if they could
get it to work?

I am using PWSCF 3.0 and XCrysDen 1.4.1 statically linked binary
(linux) from the web site.

Thanks,
--
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)

------=_Part_2444_15345920.1138314338369
Content-Type: application/octet-stream; name=nitromethane_0kbar.out
Content-Transfer-Encoding: 7bit
Content-Disposition: attachment; filename="nitromethane_0kbar.out"


     Program PWSCF     v.3.0    starts ...
     Today is 26Jan2006 at 15: 2:28 

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  proc/pool =   16

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     Planes per process (thick) : nr3 = 72 npp =   5 ncplane = 1920
 
 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1      5     91   3969    5     91   3969   25    553
  2      5     91   3969    5     91   3969   25    553
  3      5     92   3972    5     92   3972   25    553
  4      5     92   3972    5     92   3972   25    553
  5      5     92   3972    5     92   3972   25    551
  6      5     91   3969    5     91   3969   25    551
  7      5     91   3969    5     91   3969   25    551
  8      5     91   3969    5     91   3969   25    551
  9      4     91   3969    4     91   3969   24    548
 10      4     91   3969    4     91   3969   24    548
 11      4     91   3969    4     91   3969   24    548
 12      4     92   3972    4     92   3972   24    548
 13      4     92   3972    4     92   3972   24    548
 14      4     93   3969    4     93   3969   24    548
 15      4     92   3968    4     92   3968   24    548
 16      4     92   3968    4     92   3968   25    553
  0     72   1465  63517   72   1465  63517  393   8805
 

     Title: 
     nitromethane                                                               


     bravais-lattice index     =            0
     lattice parameter (a_0)   =       9.7945  a.u.
     unit-cell volume          =    1857.9239 (a.u.)^3
     number of atoms/cell      =           28
     number of atomic types    =            4
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     160.0000  Ry
     convergence threshold     =      1.0E-11
     beta                      =       0.8000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     nstep                     =          500

     celldm(1)=   9.794500  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.000000  0.000000  0.000000 )  
               a(2) = (  0.000000  1.203200  0.000000 )  
               a(3) = (  0.000000  0.000000  1.643400 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  0.831117  0.000000 )  
               b(3) = (  0.000000  0.000000  0.608495 )  


     PSEUDO 1 is C  (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   627 points
     The pseudopotential has  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000
                                                       0.000   0.000

     PSEUDO 2 is H  (US)    zval =  1.0   lmax= 1   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of  1061 points
     The pseudopotential has  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000


     PSEUDO 3 is N  (US)    zval =  5.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of  1257 points
     The pseudopotential has  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000
                                                       0.000   0.000

     PSEUDO 4 is O  (US)    zval =  6.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of  1269 points
     The pseudopotential has  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000   0.000
                                                       0.000   0.000

     atomic species   valence    mass     pseudopotential
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)
        N              5.00    14.00670     N ( 1.00)
        O              6.00    15.99940     O ( 1.00)

      cell mass =  18.55394 AMU 

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           C   tau(  1) = (   0.6330000   0.5356646   1.0235095  )
         2           C   tau(  2) = (   0.8670000   0.6675354   0.2018095  )
         3           C   tau(  3) = (   0.3670000   1.1372646   1.4415905  )
         4           C   tau(  4) = (   0.1330000   0.0659354   0.6198905  )
         5           N   tau(  5) = (   0.8626000   0.7055565   1.0272893  )
         6           N   tau(  6) = (   0.6374000   0.4976435   0.2055893  )
         7           N   tau(  7) = (   0.1374000   0.1039565   1.4378107  )
         8           N   tau(  8) = (   0.3626000   1.0992435   0.6161107  )
         9           O   tau(  9) = (   0.0179000   0.6893133   0.8539106  )
        10           O   tau( 10) = (   0.8817000   0.8607693   1.2039548  )
        11           O   tau( 11) = (   0.4821000   0.5138867   0.0322106  )
        12           O   tau( 12) = (   0.6183000   0.3424307   0.3822548  )
        13           O   tau( 13) = (   0.9821000   0.0877133   1.6111894  )
        14           O   tau( 14) = (   0.1183000   0.2591693   1.2611452  )
        15           O   tau( 15) = (   0.5179000   1.1154867   0.7894894  )
        16           O   tau( 16) = (   0.3817000   0.9440307   0.4394452  )
        17           H   tau( 17) = (   0.5755000   0.5031782   1.2198958  )
        18           H   tau( 18) = (   0.4844000   0.6332442   0.9170172  )
        19           H   tau( 19) = (   0.6975000   0.3583130   0.9309861  )
        20           H   tau( 20) = (   0.9245000   0.7000218   0.3981958  )
        21           H   tau( 21) = (   0.0156000   0.5699558   0.0953172  )
        22           H   tau( 22) = (   0.8025000   0.8448870   0.1092861  )
        23           H   tau( 23) = (   0.4245000   1.1047782   1.2452042  )
        24           H   tau( 24) = (   0.5156000   0.0316442   1.5480828  )
        25           H   tau( 25) = (   0.3025000   0.9599130   1.5341139  )
        26           H   tau( 26) = (   0.0755000   0.0984218   0.4235042  )
        27           H   tau( 27) = (   0.9844000   1.1715558   0.7263828  )
        28           H   tau( 28) = (   0.1975000   0.2432870   0.7124139  )

     number of k points=    4
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.2500000   0.2077793   0.1521236), wk =   0.5000000
        k(    2) = (   0.2500000   0.2077793  -0.1521236), wk =   0.5000000
        k(    3) = (   0.2500000  -0.2077793   0.1521236), wk =   0.5000000
        k(    4) = (   0.2500000  -0.2077793  -0.1521236), wk =   0.5000000

     G cutoff =  388.7987  (  63517 G-vectors)     FFT grid: ( 40, 48, 72)

     nbndx  =   192  nbnd   =    48  natomwfc =    76  npwx   =     495
     nelec  =  96.00  nkb   =   152  ngl    =    3969

     Initial potential from superposition of free atoms

     starting charge   94.84529, renormalised to   96.00000
     Starting wfc are random

     total cpu time spent up to now is      3.48 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  7.5

     total cpu time spent up to now is      7.98 secs

     total energy              =  -390.80098807 ryd
     estimated scf accuracy    <     7.01636108 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.31E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     10.22 secs

     total energy              =  -392.01625296 ryd
     estimated scf accuracy    <     6.63232496 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.91E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is     12.04 secs

     total energy              =  -393.51293499 ryd
     estimated scf accuracy    <     0.14846057 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-04,  avg # of iterations =  4.0

     total cpu time spent up to now is     14.39 secs

     total energy              =  -393.52597534 ryd
     estimated scf accuracy    <     0.19468326 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-04,  avg # of iterations =  4.0

     total cpu time spent up to now is     16.37 secs

     total energy              =  -393.56598231 ryd
     estimated scf accuracy    <     0.03280146 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.42E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     17.99 secs

     total energy              =  -393.57141532 ryd
     estimated scf accuracy    <     0.00280696 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.92E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is     19.86 secs

     total energy              =  -393.57196621 ryd
     estimated scf accuracy    <     0.00029173 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.04E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     21.93 secs

     total energy              =  -393.57200248 ryd
     estimated scf accuracy    <     0.00039963 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.04E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     23.62 secs

     total energy              =  -393.57206866 ryd
     estimated scf accuracy    <     0.00000870 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.06E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     25.47 secs

     total energy              =  -393.57207047 ryd
     estimated scf accuracy    <     0.00000082 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.59E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     27.62 secs

     total energy              =  -393.57207062 ryd
     estimated scf accuracy    <     0.00000048 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.04E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     29.36 secs

     total energy              =  -393.57207070 ryd
     estimated scf accuracy    <     0.00000019 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.03E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     31.10 secs

     total energy              =  -393.57207073 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.05E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     33.32 secs

     total energy              =  -393.57207074 ryd
     estimated scf accuracy    <        4.1E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.23E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     35.09 secs

     total energy              =  -393.57207074 ryd
     estimated scf accuracy    <        1.7E-09 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.81E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     36.76 secs

     total energy              =  -393.57207074 ryd
     estimated scf accuracy    <        9.1E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.51E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is     38.81 secs

     total energy              =  -393.57207074 ryd
     estimated scf accuracy    <        1.7E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.78E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is     40.77 secs

     End of self-consistent calculation

!    total energy              =  -393.57207074 ryd
     estimated scf accuracy    <        5.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.03369655   -0.02304801    0.00013397
     atom   2 type  1   force =    -0.03369654    0.02304799    0.00013402
     atom   3 type  1   force =    -0.03369656   -0.02304802   -0.00013396
     atom   4 type  1   force =     0.03369654    0.02304797   -0.00013403
     atom   5 type  3   force =    -0.05138958   -0.00412384    0.03104281
     atom   6 type  3   force =     0.05138947    0.00412403    0.03104244
     atom   7 type  3   force =     0.05138959   -0.00412383   -0.03104284
     atom   8 type  3   force =    -0.05138945    0.00412394   -0.03104253
     atom   9 type  4   force =     0.05455508   -0.01292898   -0.07061673
     atom  10 type  4   force =     0.00287450    0.03291686    0.04180699
     atom  11 type  4   force =    -0.05455511    0.01292893   -0.07061668
     atom  12 type  4   force =    -0.00287450   -0.03291692    0.04180701
     atom  13 type  4   force =    -0.05455510   -0.01292898    0.07061673
     atom  14 type  4   force =    -0.00287450    0.03291686   -0.04180696
     atom  15 type  4   force =     0.05455513    0.01292894    0.07061673
     atom  16 type  4   force =     0.00287445   -0.03291686   -0.04180703
     atom  17 type  2   force =    -0.00859867   -0.00108166    0.02027188
     atom  18 type  2   force =    -0.01757725    0.01122916   -0.01627592
     atom  19 type  2   force =    -0.01201688   -0.00304037   -0.00490927
     atom  20 type  2   force =     0.00859867    0.00108164    0.02027196
     atom  21 type  2   force =     0.01757726   -0.01122923   -0.01627586
     atom  22 type  2   force =     0.01201686    0.00304044   -0.00490923
     atom  23 type  2   force =     0.00859866   -0.00108166   -0.02027185
     atom  24 type  2   force =     0.01757724    0.01122915    0.01627593
     atom  25 type  2   force =     0.01201687   -0.00304036    0.00490928
     atom  26 type  2   force =    -0.00859866    0.00108162   -0.02027189
     atom  27 type  2   force =    -0.01757722   -0.01122919    0.01627582
     atom  28 type  2   force =    -0.01201689    0.00304038    0.00490919

     Total force =     0.265494     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   59.80
   0.00032261   0.00000000   0.00000000         47.46      0.00      0.00
   0.00000000   0.00028573   0.00000000          0.00     42.03      0.00
   0.00000000   0.00000000   0.00061126          0.00      0.00     89.92


     Parrinello-Rahman Damped Cell-Dynamics Minimization
     convergence thresholds: EPSE = 0.10E-05  EPSF = 0.10E-02  EPSP = 0.50E+00

     Entering Dynamics;  it =     1   time =  0.00000 pico-seconds

  new lattice vectors (alat unit) :
   1.000221700   0.000000000   0.000000000
   0.000000000   1.203363196   0.000000000
   0.000000001   0.000000000   1.643655603
  new unit-cell volume =   1858.8769 (a.u.)^3
  new positions in cryst coord
C        0.633188579   0.445092798   0.622800456
C        0.866811421   0.554907202   0.122800456
C        0.366811421   0.945092798   0.877199544
C        0.133188579   0.054907202   0.377199544
N        0.862353388   0.586383552   0.625190648
N        0.637646612   0.413616448   0.125190647
N        0.137646612   0.086383552   0.874809352
N        0.362353388   0.913616448   0.374809353
O        0.018129196   0.572854856   0.519419475
O        0.881712076   0.715514935   0.732706875
O        0.481870804   0.427145144   0.019419476
O        0.618287924   0.284485065   0.232706875
O        0.981870804   0.072854856   0.980580525
O        0.118287924   0.215514935   0.767293125
O        0.518129196   0.927145144   0.480580525
O        0.381712076   0.784485065   0.267293125
H        0.574926581   0.418140050   0.743122605
H        0.483227827   0.526922373   0.557339545
H        0.696698631   0.297631489   0.566300788
H        0.925073419   0.581859949   0.243122609
H        0.016772174   0.473077624   0.057339547
H        0.803301368   0.702368516   0.066300790
H        0.425073418   0.918140049   0.756877396
H        0.516772173   0.026922372   0.942660455
H        0.303301369   0.797631489   0.933699212
H        0.074926581   0.081859949   0.256877394
H        0.983227829   0.973077626   0.442660451
H        0.196698631   0.202368512   0.433699208
  new positions in cart coord (alat unit)
C        0.633328957   0.535608292   1.023669460
C        0.867003594   0.667754904   0.201841658
C        0.366892744   1.137289890   1.441813945
C        0.133218107   0.066073306   0.619986143
N        0.862544572   0.705632386   1.027598112
N        0.637787978   0.497730811   0.205770308
N        0.137677129   0.103950788   1.437885293
N        0.362433722   1.099412409   0.616057493
O        0.018133216   0.689352450   0.853746731
O        0.881907552   0.861024339   1.204317761
O        0.481977635   0.514010745   0.031918930
O        0.618424998   0.342338857   0.382489960
O        0.982088485   0.087670853   1.611736674
O        0.118314149   0.259342741   1.261165644
O        0.518244066   1.115692343   0.789908872
O        0.381796702   0.944020455   0.439337842
H        0.575054043   0.503174346   1.221437634
H        0.483334959   0.634078990   0.916074266
H        0.696853090   0.358158780   0.930803464
H        0.925278508   0.700188848   0.399609838
H        0.016775893   0.569284201   0.094246468
H        0.803479460   0.845204422   0.108975666
H        0.425167657   1.104855944   1.244045773
H        0.516886741   0.032397392   1.549409139
H        0.303368611   0.959840378   1.534679941
H        0.074943193   0.098507249   0.422217968
H        0.983445811   1.170965802   0.727581331
H        0.196742239   0.243522819   0.712852134

     Ekin =     0.00000000 Ryd   T =    0.0 K  Etot =  -393.57207074

     NEW-OLD atomic charge density approx. for the potential
  NEW K-POINTS
   0.2499446   0.2077511   0.1521000   0.5000000
   0.2499446   0.2077511  -0.1521000   0.5000000
   0.2499446  -0.2077511   0.1521000   0.5000000
   0.2499446  -0.2077511  -0.1521000   0.5000000

     extrapolated charge   96.04863, renormalised to   96.00000

     total cpu time spent up to now is     46.11 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is     47.79 secs

     total energy              =  -393.57719027 ryd
     estimated scf accuracy    <     0.00134479 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.40E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is     49.76 secs

     total energy              =  -393.57765400 ryd
     estimated scf accuracy    <     0.00091830 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.57E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is     51.36 secs

     total energy              =  -393.57781580 ryd
     estimated scf accuracy    <     0.00000586 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.11E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     53.64 secs

     total energy              =  -393.57781906 ryd
     estimated scf accuracy    <     0.00000279 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     55.53 secs

     total energy              =  -393.57781967 ryd
     estimated scf accuracy    <     0.00000027 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     57.56 secs

     total energy              =  -393.57781971 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.56E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     59.66 secs

     total energy              =  -393.57781972 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.95E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     61.37 secs

     total energy              =  -393.57781973 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.05E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     63.15 secs

     total energy              =  -393.57781974 ryd
     estimated scf accuracy    <        7.1E-11 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.40E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is     65.24 secs

     End of self-consistent calculation

!    total energy              =  -393.57781974 ryd
     estimated scf accuracy    <        8.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.01997398   -0.01753929    0.00307943
     atom   2 type  1   force =    -0.01997399    0.01753932    0.00307941
     atom   3 type  1   force =    -0.01997399   -0.01753928   -0.00307942
     atom   4 type  1   force =     0.01997401    0.01753931   -0.00307941
     atom   5 type  3   force =    -0.04412749   -0.00334266    0.02622994
     atom   6 type  3   force =     0.04412761    0.00334256    0.02623020
     atom   7 type  3   force =     0.04412747   -0.00334267   -0.02622991
     atom   8 type  3   force =    -0.04412761    0.00334256   -0.02623019
     atom   9 type  4   force =     0.04783970   -0.01205185   -0.06319519
     atom  10 type  4   force =     0.00232757    0.03031629    0.03870786
     atom  11 type  4   force =    -0.04783977    0.01205189   -0.06319526
     atom  12 type  4   force =    -0.00232758   -0.03031626    0.03870782
     atom  13 type  4   force =    -0.04783969   -0.01205185    0.06319518
     atom  14 type  4   force =    -0.00232757    0.03031630   -0.03870786
     atom  15 type  4   force =     0.04783976    0.01205189    0.06319526
     atom  16 type  4   force =     0.00232759   -0.03031626   -0.03870782
     atom  17 type  2   force =    -0.00567230    0.00053290    0.00990952
     atom  18 type  2   force =    -0.00776124    0.00500885   -0.00865000
     atom  19 type  2   force =    -0.01099907   -0.00310633   -0.00469331
     atom  20 type  2   force =     0.00567229   -0.00053289    0.00990947
     atom  21 type  2   force =     0.00776125   -0.00500883   -0.00865007
     atom  22 type  2   force =     0.01099908    0.00310628   -0.00469336
     atom  23 type  2   force =     0.00567230    0.00053290   -0.00990954
     atom  24 type  2   force =     0.00776124    0.00500886    0.00864999
     atom  25 type  2   force =     0.01099907   -0.00310633    0.00469331
     atom  26 type  2   force =    -0.00567229   -0.00053289   -0.00990950
     atom  27 type  2   force =    -0.00776128   -0.00500884    0.00865008
     atom  28 type  2   force =    -0.01099907    0.00310631    0.00469338

     Total force =     0.225000     Total SCF correction =     0.000008


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   51.22
   0.00026918   0.00000000   0.00000000         39.60      0.00      0.00
   0.00000000   0.00026147   0.00000000          0.00     38.46      0.00
   0.00000000   0.00000000   0.00051383          0.00      0.00     75.59


     Entering Dynamics;  it =     2   time =  0.00145 pico-seconds

  new lattice vectors (alat unit) :
   1.000723436   0.000000000   0.000000000
   0.000000000   1.203751011   0.000000000
   0.000000000   0.000000000   1.644235391
  new unit-cell volume =   1861.0650 (a.u.)^3
  new positions in cryst coord
C        0.633519073   0.444843798   0.622835811
C        0.866480928   0.555156203   0.122835811
C        0.366480927   0.944843798   0.877164189
C        0.133519073   0.055156202   0.377164189
N        0.861788158   0.586348181   0.625394806
N        0.638211841   0.413651818   0.125394806
N        0.138211842   0.086348181   0.874605194
N        0.361788159   0.913651818   0.374605194
O        0.018655484   0.572743896   0.518995346
O        0.881736933   0.715788124   0.732962368
O        0.481344516   0.427256104   0.018995346
O        0.618263066   0.284211876   0.232962368
O        0.981344516   0.072743896   0.981004654
O        0.118263067   0.215788124   0.767037632
O        0.518655484   0.927256105   0.481004654
O        0.381736933   0.784211876   0.267037632
H        0.573602064   0.418269868   0.744477658
H        0.481399504   0.527905439   0.556064962
H        0.694811110   0.297183317   0.565808292
H        0.926397940   0.581730132   0.244477659
H        0.018600495   0.472094567   0.056064956
H        0.805188889   0.702816679   0.065808288
H        0.426397934   0.918269868   0.755522343
H        0.518600496   0.027905440   0.943935038
H        0.305188890   0.797183317   0.934191708
H        0.073602063   0.081730133   0.255522344
H        0.981399508   0.972094569   0.443935041
H        0.194811113   0.202816681   0.434191712
  new positions in cart coord (alat unit)
C        0.633977383   0.535481171   1.024088683
C        0.867107771   0.668269840   0.201970987
C        0.366746053   1.137356677   1.442264404
C        0.133615665   0.066394334   0.620146708
N        0.862411606   0.705817216   1.028296273
N        0.638673546   0.497933795   0.206178578
N        0.138311830   0.103941710   1.438056814
N        0.362049890   1.099809300   0.615939117
O        0.018668980   0.689441044   0.853350516
O        0.882374814   0.861630678   1.205162666
O        0.481692738   0.514309968   0.031232821
O        0.618710340   0.342120333   0.383044971
O        0.982054456   0.087565538   1.613002570
O        0.118348623   0.259755172   1.261190421
O        0.519030698   1.116185474   0.790884875
O        0.382013096   0.943995839   0.439072725
H        0.574017028   0.503492777   1.224096512
H        0.481747765   0.635466707   0.914301690
H        0.695313761   0.357734718   0.930322019
H        0.927068130   0.700258234   0.401978820
H        0.018613951   0.568284313   0.092183985
H        0.805771392   0.846016288   0.108204317
H        0.426706405   1.105368282   1.242256576
H        0.518975670   0.033591201   1.552051396
H        0.305409675   0.959610224   1.536031068
H        0.073655310   0.098382730   0.420138880
H        0.982109488   1.170159820   0.729933706
H        0.194952047   0.244140785   0.713913380

     Ekin =     0.00580144 Ryd   T =   21.1 K  Etot =  -393.57201830

     first order charge density extrapolation
  NEW K-POINTS
   0.2498193   0.2076841   0.1520464   0.5000000
   0.2498193   0.2076841  -0.1520464   0.5000000
   0.2498193  -0.2076841   0.1520464   0.5000000
   0.2498193  -0.2076841  -0.1520464   0.5000000

     extrapolated charge   96.17440, renormalised to   96.00000
     first order wave-functions extrapolation

     total cpu time spent up to now is     70.79 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is     72.56 secs

     total energy              =  -393.58242930 ryd
     estimated scf accuracy    <     0.00222139 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.31E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is     74.77 secs

     total energy              =  -393.58419814 ryd
     estimated scf accuracy    <     0.00392229 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.31E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is     76.39 secs

     total energy              =  -393.58448883 ryd
     estimated scf accuracy    <     0.00027626 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.88E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     78.33 secs

     total energy              =  -393.58454965 ryd
     estimated scf accuracy    <     0.00001542 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.61E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is     80.11 secs

     total energy              =  -393.58455137 ryd
     estimated scf accuracy    <     0.00000241 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.51E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     82.24 secs

     total energy              =  -393.58455055 ryd
     estimated scf accuracy    <     0.00000437 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.51E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     84.30 secs

     total energy              =  -393.58455159 ryd
     estimated scf accuracy    <     0.00000078 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.08E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     85.94 secs

     total energy              =  -393.58455166 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     87.60 secs

     total energy              =  -393.58455169 ryd
     estimated scf accuracy    <        6.5E-10 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.75E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     90.02 secs

     total energy              =  -393.58455169 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.75E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     91.79 secs

     total energy              =  -393.58455169 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     93.32 secs

     End of self-consistent calculation

!    total energy              =  -393.58455169 ryd
     estimated scf accuracy    <        8.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00230872   -0.00852441    0.00679472
     atom   2 type  1   force =     0.00230876    0.00852434    0.00679486
     atom   3 type  1   force =     0.00230871   -0.00852441   -0.00679470
     atom   4 type  1   force =    -0.00230872    0.00852438   -0.00679484
     atom   5 type  3   force =    -0.02792957   -0.00150721    0.01589854
     atom   6 type  3   force =     0.02792952    0.00150730    0.01589836
     atom   7 type  3   force =     0.02792958   -0.00150721   -0.01589856
     atom   8 type  3   force =    -0.02792953    0.00150731   -0.01589835
     atom   9 type  4   force =     0.03284730   -0.01007924   -0.04665991
     atom  10 type  4   force =     0.00101804    0.02416527    0.03145511
     atom  11 type  4   force =    -0.03284712    0.01007934   -0.04665966
     atom  12 type  4   force =    -0.00101802   -0.02416539    0.03145514
     atom  13 type  4   force =    -0.03284731   -0.01007923    0.04665991
     atom  14 type  4   force =    -0.00101804    0.02416527   -0.03145511
     atom  15 type  4   force =     0.03284708    0.01007932    0.04665965
     atom  16 type  4   force =     0.00101803   -0.02416540   -0.03145513
     atom  17 type  2   force =    -0.00081772    0.00276065   -0.00635432
     atom  18 type  2   force =     0.00770849   -0.00462718    0.00369059
     atom  19 type  2   force =    -0.00887753   -0.00255418   -0.00359229
     atom  20 type  2   force =     0.00081770   -0.00276070   -0.00635428
     atom  21 type  2   force =    -0.00770848    0.00462713    0.00369070
     atom  22 type  2   force =     0.00887754    0.00255428   -0.00359218
     atom  23 type  2   force =     0.00081773    0.00276064    0.00635431
     atom  24 type  2   force =    -0.00770848   -0.00462719   -0.00369059
     atom  25 type  2   force =     0.00887753   -0.00255418    0.00359229
     atom  26 type  2   force =    -0.00081771   -0.00276069    0.00635424
     atom  27 type  2   force =     0.00770845    0.00462712   -0.00369068
     atom  28 type  2   force =    -0.00887754    0.00255426    0.00359217

     Total force =     0.159157     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   34.81
   0.00016880   0.00000000   0.00000000         24.83      0.00      0.00
   0.00000000   0.00021124   0.00000000          0.00     31.07      0.00
   0.00000000   0.00000000   0.00032988          0.00      0.00     48.53


     Entering Dynamics;  it =     3   time =  0.00290 pico-seconds

  new lattice vectors (alat unit) :
   1.001404819   0.000000000   0.000000000
   0.000000000   1.204321170   0.000000000
   0.000000001   0.000000000   1.645026144
  new unit-cell volume =   1864.1103 (a.u.)^3
  new positions in cryst coord
C        0.633426953   0.444672079   0.622945593
C        0.866573048   0.555327917   0.122945594
C        0.366573047   0.944672079   0.877054407
C        0.133426954   0.055327919   0.377054406
N        0.861016042   0.586314485   0.625661813
N        0.638983958   0.413685517   0.125661811
N        0.138983958   0.086314485   0.874338187
N        0.361016042   0.913685517   0.374338189
O        0.019358869   0.572561853   0.518383356
O        0.881755831   0.716184208   0.733340262
O        0.480641132   0.427438149   0.018383357
O        0.618244170   0.283815791   0.233340262
O        0.980641131   0.072561854   0.981616644
O        0.118244170   0.216184208   0.766659738
O        0.519358868   0.927438149   0.481616644
O        0.381755830   0.783815791   0.266659738
H        0.573643178   0.418415304   0.744118775
H        0.482043717   0.527579276   0.556303031
H        0.692024538   0.296515222   0.565123865
H        0.926356825   0.581584693   0.244118779
H        0.017956282   0.472420728   0.056303030
H        0.807975464   0.703484801   0.065123883
H        0.426356820   0.918415303   0.755881226
H        0.517956283   0.027579276   0.943696969
H        0.307975462   0.796515222   0.934876135
H        0.073643178   0.081584695   0.255881223
H        0.982043720   0.972420728   0.443696968
H        0.192024536   0.203484797   0.434876115
  new positions in cart coord (alat unit)
C        0.634316804   0.535527998   1.024761787
C        0.867790426   0.668793167   0.202248717
C        0.367088016   1.137688583   1.442777429
C        0.133614395   0.066632584   0.620264355
N        0.862225615   0.706110946   1.029230040
N        0.639881615   0.498210226   0.206716965
N        0.139179205   0.103950361   1.438309176
N        0.361523205   1.100370811   0.615796108
O        0.019386065   0.689548361   0.852754173
O        0.882994539   0.862515803   1.206363904
O        0.481316346   0.514772812   0.030241103
O        0.619112691   0.341805365   0.383850832
O        0.982018755   0.087387777   1.614785043
O        0.118410282   0.260355218   1.261175312
O        0.520088473   1.116933397   0.792271970
O        0.382292129   0.943965950   0.438662241
H        0.574449043   0.503906408   1.224094839
H        0.482720902   0.635374891   0.915133030
H        0.692996708   0.357099559   0.929643532
H        0.927658190   0.700414758   0.401581774
H        0.017981507   0.568946283   0.092619956
H        0.809110524   0.847221639   0.107130491
H        0.426955775   1.106066992   1.243444379
H        0.518683918   0.033214306   1.552406186
H        0.308408112   0.959260144   1.537895684
H        0.073746633   0.098254175   0.420931301
H        0.983423315   1.171106869   0.729893112
H        0.192294296   0.245061049   0.715382579

     Ekin =     0.01281841 Ryd   T =   33.8 K  Etot =  -393.57173328

     second order charge density extrapolation
  NEW K-POINTS
   0.2496493   0.2075858   0.1519733   0.5000000
   0.2496493   0.2075858  -0.1519733   0.5000000
   0.2496493  -0.2075858   0.1519733   0.5000000
   0.2496493  -0.2075858  -0.1519733   0.5000000

     extrapolated charge   95.89892, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is     98.71 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.99E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    101.51 secs

     total energy              =  -393.59004739 ryd
     estimated scf accuracy    <     0.00029900 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.11E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is    104.13 secs

     total energy              =  -393.59034895 ryd
     estimated scf accuracy    <     0.00080160 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.11E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    105.81 secs

     total energy              =  -393.59036502 ryd
     estimated scf accuracy    <     0.00010064 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    107.48 secs

     total energy              =  -393.59038308 ryd
     estimated scf accuracy    <     0.00001060 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.10E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is    109.70 secs

     total energy              =  -393.59038631 ryd
     estimated scf accuracy    <     0.00000431 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.49E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    111.32 secs

     total energy              =  -393.59038672 ryd
     estimated scf accuracy    <     0.00000039 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.04E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    113.02 secs

     total energy              =  -393.59038675 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.37E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    115.47 secs

     total energy              =  -393.59038676 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.37E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    117.12 secs

     total energy              =  -393.59038677 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.66E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    119.01 secs

     total energy              =  -393.59038677 ryd
     estimated scf accuracy    <        6.6E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.92E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    120.68 secs

     total energy              =  -393.59038677 ryd
     estimated scf accuracy    <        1.7E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.78E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    122.94 secs

     End of self-consistent calculation

!    total energy              =  -393.59038677 ryd
     estimated scf accuracy    <        4.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00041599   -0.01007043    0.00272840
     atom   2 type  1   force =    -0.00041604    0.01007051    0.00272845
     atom   3 type  1   force =    -0.00041602   -0.01007044   -0.00272836
     atom   4 type  1   force =     0.00041607    0.01007047   -0.00272843
     atom   5 type  3   force =    -0.00631622    0.00170486    0.00248670
     atom   6 type  3   force =     0.00631614   -0.00170487    0.00248666
     atom   7 type  3   force =     0.00631627    0.00170494   -0.00248683
     atom   8 type  3   force =    -0.00631616   -0.00170492   -0.00248671
     atom   9 type  4   force =     0.01295155   -0.00743147   -0.02459233
     atom  10 type  4   force =    -0.00084694    0.01513424    0.02126273
     atom  11 type  4   force =    -0.01295156    0.00743155   -0.02459239
     atom  12 type  4   force =     0.00084698   -0.01513423    0.02126274
     atom  13 type  4   force =    -0.01295154   -0.00743148    0.02459234
     atom  14 type  4   force =     0.00084693    0.01513423   -0.02126268
     atom  15 type  4   force =     0.01295155    0.00743156    0.02459242
     atom  16 type  4   force =    -0.00084699   -0.01513423   -0.02126274
     atom  17 type  2   force =    -0.00221816    0.00167091   -0.00174436
     atom  18 type  2   force =     0.00425867   -0.00183717    0.00227845
     atom  19 type  2   force =    -0.00670727    0.00053270   -0.00138391
     atom  20 type  2   force =     0.00221809   -0.00167095   -0.00174444
     atom  21 type  2   force =    -0.00425877    0.00183717    0.00227850
     atom  22 type  2   force =     0.00670726   -0.00053281   -0.00138385
     atom  23 type  2   force =     0.00221817    0.00167089    0.00174437
     atom  24 type  2   force =    -0.00425866   -0.00183718   -0.00227842
     atom  25 type  2   force =     0.00670725    0.00053272    0.00138392
     atom  26 type  2   force =    -0.00221810   -0.00167095    0.00174442
     atom  27 type  2   force =     0.00425875    0.00183717   -0.00227848
     atom  28 type  2   force =    -0.00670724   -0.00053281    0.00138386

     Total force =     0.083721     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   25.04
   0.00011718   0.00000000   0.00000000         17.24      0.00      0.00
   0.00000000   0.00016422   0.00000000          0.00     24.16      0.00
   0.00000000   0.00000000   0.00022928          0.00      0.00     33.73


     Entering Dynamics;  it =     4   time =  0.00436 pico-seconds

  new lattice vectors (alat unit) :
   1.002213652   0.000000000   0.000000001
   0.000000000   1.205033665   0.000000000
   0.000000001   0.000000000   1.645965408
  new unit-cell volume =   1867.7855 (a.u.)^3
  new positions in cryst coord
C        0.633444533   0.444406579   0.622994107
C        0.866555466   0.555593414   0.122994107
C        0.366555466   0.944406579   0.877005895
C        0.133444536   0.055593417   0.377005892
N        0.860215066   0.586509117   0.625850123
N        0.639784930   0.413490881   0.125850120
N        0.139784928   0.086509123   0.874149869
N        0.360215073   0.913490878   0.374149877
O        0.019983327   0.572253601   0.517646550
O        0.881722448   0.716638072   0.733808911
O        0.480016675   0.427746404   0.017646552
O        0.618277554   0.283361927   0.233808911
O        0.980016673   0.072253601   0.982353450
O        0.118277552   0.216638072   0.766191089
O        0.519983324   0.927746404   0.482353449
O        0.381722446   0.783361928   0.266191089
H        0.573121507   0.418711712   0.743928378
H        0.483165958   0.527194683   0.556673176
H        0.688542986   0.296795932   0.564705484
H        0.926878490   0.581288271   0.243928365
H        0.016834028   0.472805317   0.056673178
H        0.811456990   0.703204045   0.064705523
H        0.426878494   0.918711707   0.756071625
H        0.516834043   0.027194679   0.943326828
H        0.311457009   0.796795939   0.935294521
H        0.073121513   0.081288275   0.256071633
H        0.983165970   0.972805318   0.443326822
H        0.188543011   0.203204041   0.435294480
  new positions in cart coord (alat unit)
C        0.634846760   0.535524888   1.025426749
C        0.868473718   0.669508768   0.202444046
C        0.367366893   1.138041720   1.443521366
C        0.133739936   0.066991939   0.620538658
N        0.862119284   0.706763231   1.030127654
N        0.641201192   0.498270432   0.207144945
N        0.140094364   0.104246405   1.438820446
N        0.361012464   1.100787261   0.615837755
O        0.020027564   0.689584854   0.852028315
O        0.883674275   0.863573002   1.207824085
O        0.481079265   0.515448816   0.029045614
O        0.619646206   0.341460662   0.384841381
O        0.982186090   0.087068022   1.616919798
O        0.118539378   0.261056170   1.261124029
O        0.521134387   1.117965649   0.793937092
O        0.382567447   0.943977494   0.438141324
H        0.574390199   0.504561709   1.224480376
H        0.484235520   0.635287341   0.916264792
H        0.690067181   0.357649090   0.929485693
H        0.928930277   0.700471936   0.401497651
H        0.016871293   0.569746324   0.093282090
H        0.813253274   0.847384547   0.106503053
H        0.427823455   1.107078536   1.244467741
H        0.517978134   0.032770504   1.552683329
H        0.312146468   0.960165930   1.539462429
H        0.073283379   0.097955108   0.421485049
H        0.985342359   1.172263158   0.729700614
H        0.188960380   0.244867710   0.716479656

     Ekin =     0.01527342 Ryd   T =   41.0 K  Etot =  -393.57511335

     second order charge density extrapolation
  NEW K-POINTS
   0.2494478   0.2074631   0.1518865   0.5000000
   0.2494478   0.2074631  -0.1518865   0.5000000
   0.2494478  -0.2074631   0.1518865   0.5000000
   0.2494478  -0.2074631  -0.1518865   0.5000000

     extrapolated charge   96.22227, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    128.32 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    130.00 secs

     total energy              =  -393.59079393 ryd
     estimated scf accuracy    <     0.00176731 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.84E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    132.58 secs

     total energy              =  -393.59278734 ryd
     estimated scf accuracy    <     0.00538305 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.84E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    134.45 secs

     total energy              =  -393.59306900 ryd
     estimated scf accuracy    <     0.00059151 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.16E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    135.91 secs

     total energy              =  -393.59306374 ryd
     estimated scf accuracy    <     0.00010764 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    137.89 secs

     total energy              =  -393.59309939 ryd
     estimated scf accuracy    <     0.00000315 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.28E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    139.67 secs

     total energy              =  -393.59309957 ryd
     estimated scf accuracy    <     0.00000090 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.40E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    141.51 secs

     total energy              =  -393.59309971 ryd
     estimated scf accuracy    <     0.00000031 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.28E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    143.24 secs

     total energy              =  -393.59309976 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.19E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    145.28 secs

     total energy              =  -393.59309976 ryd
     estimated scf accuracy    <        5.8E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.09E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    147.05 secs

     total energy              =  -393.59309976 ryd
     estimated scf accuracy    <        2.0E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.10E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    148.74 secs

     total energy              =  -393.59309976 ryd
     estimated scf accuracy    <        3.4E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.57E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    150.83 secs

     total energy              =  -393.59309976 ryd
     estimated scf accuracy    <        1.0E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    152.88 secs

     total energy              =  -393.59309976 ryd
     estimated scf accuracy    <        1.4E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    154.67 secs

     End of self-consistent calculation

!    total energy              =  -393.59309976 ryd
     estimated scf accuracy    <        2.0E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00063092   -0.00392647    0.00719392
     atom   2 type  1   force =    -0.00063097    0.00392627    0.00719402
     atom   3 type  1   force =    -0.00063092   -0.00392642   -0.00719399
     atom   4 type  1   force =     0.00063095    0.00392625   -0.00719398
     atom   5 type  3   force =     0.01381171    0.00340471   -0.00838174
     atom   6 type  3   force =    -0.01381164   -0.00340478   -0.00838155
     atom   7 type  3   force =    -0.01381165    0.00340461    0.00838183
     atom   8 type  3   force =     0.01381162   -0.00340466    0.00838170
     atom   9 type  4   force =    -0.00578390   -0.00372950   -0.00306791
     atom  10 type  4   force =    -0.00235323    0.00556176    0.00933265
     atom  11 type  4   force =     0.00578387    0.00372952   -0.00306795
     atom  12 type  4   force =     0.00235317   -0.00556180    0.00933265
     atom  13 type  4   force =     0.00578394   -0.00372950    0.00306785
     atom  14 type  4   force =     0.00235317    0.00556189   -0.00933276
     atom  15 type  4   force =    -0.00578382    0.00372946    0.00306794
     atom  16 type  4   force =    -0.00235322   -0.00556179   -0.00933268
     atom  17 type  2   force =    -0.00215540    0.00097609   -0.00027194
     atom  18 type  2   force =    -0.00124351    0.00219091   -0.00054207
     atom  19 type  2   force =    -0.00134358   -0.00470299   -0.00339859
     atom  20 type  2   force =     0.00215545   -0.00097607   -0.00027179
     atom  21 type  2   force =     0.00124355   -0.00219093   -0.00054213
     atom  22 type  2   force =     0.00134353    0.00470323   -0.00339875
     atom  23 type  2   force =     0.00215541    0.00097607    0.00027197
     atom  24 type  2   force =     0.00124349    0.00219090    0.00054206
     atom  25 type  2   force =     0.00134357   -0.00470300    0.00339859
     atom  26 type  2   force =    -0.00215545   -0.00097607    0.00027182
     atom  27 type  2   force =    -0.00124354   -0.00219092    0.00054211
     atom  28 type  2   force =    -0.00134353    0.00470324    0.00339874

     Total force =     0.047678     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   16.76
   0.00007614   0.00000000   0.00000000         11.20      0.00      0.00
   0.00000000   0.00014424   0.00000000          0.00     21.22      0.00
   0.00000000   0.00000000   0.00012138          0.00      0.00     17.86


     Entering Dynamics;  it =     5   time =  0.00581 pico-seconds

  new lattice vectors (alat unit) :
   1.003107644   0.000000000   0.000000001
   0.000000000   1.205872049   0.000000000
   0.000000002   0.000000000   1.646986052
  new unit-cell volume =   1871.9123 (a.u.)^3
  new positions in cryst coord
C        0.633466985   0.444299750   0.623152589
C        0.866533013   0.555700234   0.123152587
C        0.366533015   0.944299753   0.876847413
C        0.133466988   0.055700237   0.376847412
N        0.860289447   0.586520797   0.625823779
N        0.639710550   0.413479201   0.125823777
N        0.139710547   0.086520802   0.874176213
N        0.360289452   0.913479199   0.374176220
O        0.019819222   0.572183204   0.517618514
O        0.881504401   0.717048129   0.734317675
O        0.480180789   0.427816806   0.017618513
O        0.618495596   0.282951867   0.234317675
O        0.980180769   0.072183209   0.982381482
O        0.118495591   0.217048134   0.765682325
O        0.519819209   0.927816806   0.482381488
O        0.381504401   0.782951869   0.265682325
H        0.572309275   0.419008280   0.743881433
H        0.483011230   0.527341583   0.556627873
H        0.688330615   0.295801064   0.564198798
H        0.927690723   0.580991715   0.243881458
H        0.016988761   0.472658416   0.056627872
H        0.811669312   0.704198849   0.064198873
H        0.427690730   0.919008272   0.756118576
H        0.516988769   0.027341578   0.943372131
H        0.311669376   0.795801074   0.935801203
H        0.072309281   0.080991719   0.256118546
H        0.983011239   0.972658418   0.443372127
H        0.188330690   0.204198847   0.435801128
  new positions in cart coord (alat unit)
C        0.635435575   0.535768650   1.026323623
C        0.869225889   0.670103379   0.202830594
C        0.367672070   1.138704678   1.444155459
C        0.133881757   0.067167358   0.620662431
N        0.862962921   0.707269035   1.030723036
N        0.641698543   0.498603012   0.207230007
N        0.140144720   0.104333017   1.439756030
N        0.361409104   1.101539033   0.616263016
O        0.019880814   0.689979732   0.852510473
O        0.884243803   0.864668297   1.209410968
O        0.481673020   0.515892329   0.029017445
O        0.620417660   0.341203747   0.385917944
O        0.983226823   0.087043714   1.617968599
O        0.118863834   0.261732278   1.261068110
O        0.521434623   1.118828354   0.794475583
O        0.382689981   0.944139775   0.437575083
H        0.574087809   0.505270373   1.225162344
H        0.484512258   0.635906475   0.916758343
H        0.690469703   0.356698235   0.929227552
H        0.930573656   0.700601670   0.401669360
H        0.017041556   0.569965572   0.093265315
H        0.814191691   0.849173709   0.105734650
H        0.429019842   1.108206388   1.245316748
H        0.518595387   0.032970445   1.553720741
H        0.312637935   0.959634272   1.541251529
H        0.072533993   0.097665650   0.421823673
H        0.986066089   1.172901600   0.730227709
H        0.188915955   0.246237682   0.717758380

     Ekin =     0.01726702 Ryd   T =   46.4 K  Etot =  -393.57583275

     second order charge density extrapolation
  NEW K-POINTS
   0.2492255   0.2073188   0.1517924   0.5000000
   0.2492255   0.2073188  -0.1517924   0.5000000
   0.2492255  -0.2073188   0.1517924   0.5000000
   0.2492255  -0.2073188  -0.1517924   0.5000000

     extrapolated charge   96.22671, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    161.83 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    163.59 secs

     total energy              =  -393.59123746 ryd
     estimated scf accuracy    <     0.00220205 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.29E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    166.11 secs

     total energy              =  -393.59357151 ryd
     estimated scf accuracy    <     0.00549507 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.29E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    167.88 secs

     total energy              =  -393.59394127 ryd
     estimated scf accuracy    <     0.00059179 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.16E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    169.38 secs

     total energy              =  -393.59388242 ryd
     estimated scf accuracy    <     0.00026568 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.77E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is    171.32 secs

     total energy              =  -393.59392106 ryd
     estimated scf accuracy    <     0.00001031 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.07E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    173.06 secs

     total energy              =  -393.59392392 ryd
     estimated scf accuracy    <     0.00000048 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.96E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    175.30 secs

     total energy              =  -393.59392412 ryd
     estimated scf accuracy    <     0.00000026 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.74E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    177.08 secs

     total energy              =  -393.59392414 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.53E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    178.83 secs

     total energy              =  -393.59392416 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.32E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    180.56 secs

     total energy              =  -393.59392416 ryd
     estimated scf accuracy    <        7.5E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.83E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    182.19 secs

     total energy              =  -393.59392416 ryd
     estimated scf accuracy    <        2.3E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.42E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    184.47 secs

     total energy              =  -393.59392416 ryd
     estimated scf accuracy    <        1.8E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.83E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    186.11 secs

     End of self-consistent calculation

!    total energy              =  -393.59392416 ryd
     estimated scf accuracy    <        4.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00086216   -0.00812541    0.00018767
     atom   2 type  1   force =    -0.00086194    0.00812497    0.00018812
     atom   3 type  1   force =    -0.00086214   -0.00812535   -0.00018744
     atom   4 type  1   force =     0.00086194    0.00812491   -0.00018806
     atom   5 type  3   force =     0.01336589    0.00853978   -0.00014865
     atom   6 type  3   force =    -0.01336590   -0.00853984   -0.00014879
     atom   7 type  3   force =    -0.01336579    0.00853999    0.00014861
     atom   8 type  3   force =     0.01336573   -0.00854008    0.00014851
     atom   9 type  4   force =    -0.00710898   -0.00223178   -0.00010324
     atom  10 type  4   force =    -0.00251517   -0.00323946   -0.00183145
     atom  11 type  4   force =     0.00710885    0.00223175   -0.00010333
     atom  12 type  4   force =     0.00251517    0.00323947   -0.00183145
     atom  13 type  4   force =     0.00710915   -0.00223191    0.00010333
     atom  14 type  4   force =     0.00251512   -0.00323921    0.00183119
     atom  15 type  4   force =    -0.00710902    0.00223180    0.00010331
     atom  16 type  4   force =    -0.00251504    0.00323926    0.00183135
     atom  17 type  2   force =    -0.00118416    0.00057900   -0.00015572
     atom  18 type  2   force =     0.00163168    0.00050010    0.00106983
     atom  19 type  2   force =    -0.00347558    0.00380047    0.00174460
     atom  20 type  2   force =     0.00118414   -0.00057906   -0.00015611
     atom  21 type  2   force =    -0.00163166   -0.00050004    0.00106981
     atom  22 type  2   force =     0.00347557   -0.00379991    0.00174424
     atom  23 type  2   force =     0.00118417    0.00057898    0.00015587
     atom  24 type  2   force =    -0.00163179    0.00050003   -0.00106981
     atom  25 type  2   force =     0.00347559    0.00380058   -0.00174456
     atom  26 type  2   force =    -0.00118415   -0.00057905    0.00015612
     atom  27 type  2   force =     0.00163168   -0.00050006   -0.00106975
     atom  28 type  2   force =    -0.00347551   -0.00379993   -0.00174419

     Total force =     0.041448     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    8.73
   0.00004959   0.00000000   0.00000000          7.30      0.00      0.00
   0.00000000   0.00007268   0.00000000          0.00     10.69      0.00
   0.00000000   0.00000000   0.00005570          0.00      0.00      8.19


     Entering Dynamics;  it =     6   time =  0.00726 pico-seconds

  new lattice vectors (alat unit) :
   1.004053526   0.000000000   0.000000002
   0.000000000   1.206774086   0.000000000
   0.000000003   0.000000000   1.648043526
  new unit-cell volume =   1876.2829 (a.u.)^3
  new positions in cryst coord
C        0.633488040   0.444131763   0.623148772
C        0.866511963   0.555868221   0.123148778
C        0.366511961   0.944131776   0.876851233
C        0.133488039   0.055868222   0.376851222
N        0.860441630   0.586607371   0.625828851
N        0.639558366   0.413392627   0.125828847
N        0.139558366   0.086607377   0.874171141
N        0.360441633   0.913392623   0.374171148
O        0.019600228   0.572127686   0.517618506
O        0.881496599   0.717031700   0.734306713
O        0.480399793   0.427872326   0.017618503
O        0.618503397   0.282968296   0.234306714
O        0.980399754   0.072127692   0.982381492
O        0.118503392   0.217031706   0.765693286
O        0.519600204   0.927872326   0.482381498
O        0.381496600   0.782968298   0.265693286
H        0.571400830   0.419380397   0.743808007
H        0.483140868   0.527338666   0.556676783
H        0.688121299   0.296077267   0.564304189
H        0.928599097   0.580619582   0.243807847
H        0.016859123   0.472661336   0.056676782
H        0.811878628   0.703922674   0.064304251
H        0.428599173   0.919380370   0.756192072
H        0.516859124   0.027338658   0.943323222
H        0.311878693   0.796077283   0.935695814
H        0.071400903   0.080619590   0.256192165
H        0.983140878   0.972661337   0.443323220
H        0.188121377   0.203922671   0.435695753
  new positions in cart coord (alat unit)
C        0.636055902   0.535966702   1.026976301
C        0.870024392   0.670807364   0.202954547
C        0.367997629   1.139353760   1.445088999
C        0.134029137   0.067420322   0.621067217
N        0.863929455   0.707902573   1.031393187
N        0.642150833   0.498871510   0.207371418
N        0.140124072   0.104515539   1.440672090
N        0.361902693   1.102258547   0.616650339
O        0.019679679   0.690428866   0.853057828
O        0.885069771   0.865295274   1.210169426
O        0.482347106   0.516345235   0.029036060
O        0.621010518   0.341478807   0.386147664
O        0.984373833   0.087041829   1.619007459
O        0.118983751   0.261908238   1.261895863
O        0.521706419   1.119732278   0.794985705
O        0.383043007   0.944865851   0.437874100
H        0.573717020   0.506097395   1.225827971
H        0.485099294   0.636378637   0.917427568
H        0.690910618   0.357298373   0.929997867
H        0.932363198   0.700676665   0.401805945
H        0.016927462   0.570395451   0.093405803
H        0.815169600   0.849475641   0.105976206
H        0.430336513   1.109484406   1.246237450
H        0.518954228   0.032991584   1.554637730
H        0.313142904   0.960685435   1.542067429
H        0.071690329   0.097289632   0.422215838
H        0.987126067   1.173782495   0.730615964
H        0.188883934   0.246088595   0.718045565

     Ekin =     0.00662956 Ryd   T =   42.0 K  Etot =  -393.58729460

     second order charge density extrapolation
  NEW K-POINTS
   0.2489907   0.2071639   0.1516950   0.5000000
   0.2489907   0.2071639  -0.1516950   0.5000000
   0.2489907  -0.2071639   0.1516950   0.5000000
   0.2489907  -0.2071639  -0.1516950   0.5000000

     extrapolated charge   96.23067, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    191.49 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    193.16 secs

     total energy              =  -393.59231915 ryd
     estimated scf accuracy    <     0.00139080 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.45E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    195.69 secs

     total energy              =  -393.59433116 ryd
     estimated scf accuracy    <     0.00512256 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.45E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    197.37 secs

     total energy              =  -393.59445227 ryd
     estimated scf accuracy    <     0.00074274 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.74E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    198.79 secs

     total energy              =  -393.59444373 ryd
     estimated scf accuracy    <     0.00013175 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.37E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    200.86 secs

     total energy              =  -393.59449215 ryd
     estimated scf accuracy    <     0.00001818 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.89E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    202.46 secs

     total energy              =  -393.59449401 ryd
     estimated scf accuracy    <     0.00000143 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.49E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    204.13 secs

     total energy              =  -393.59449433 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.11E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    206.29 secs

     total energy              =  -393.59449434 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.82E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    208.31 secs

     total energy              =  -393.59449435 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.32E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    209.94 secs

     total energy              =  -393.59449435 ryd
     estimated scf accuracy    <        2.8E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.91E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    211.88 secs

     total energy              =  -393.59449435 ryd
     estimated scf accuracy    <        6.6E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.90E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    213.58 secs

     total energy              =  -393.59449435 ryd
     estimated scf accuracy    <        1.8E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.92E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    215.74 secs

     total energy              =  -393.59449435 ryd
     estimated scf accuracy    <        2.3E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.92E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    217.43 secs

     End of self-consistent calculation

!    total energy              =  -393.59449435 ryd
     estimated scf accuracy    <        1.6E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =    -0.00029957   -0.00339129    0.00220349
     atom   2 type  1   force =     0.00029906    0.00339081    0.00220209
     atom   3 type  1   force =     0.00029931   -0.00339131   -0.00220296
     atom   4 type  1   force =    -0.00029905    0.00339080   -0.00220203
     atom   5 type  3   force =     0.01079566    0.00687785    0.00062969
     atom   6 type  3   force =    -0.01079555   -0.00687792    0.00062979
     atom   7 type  3   force =    -0.01079582    0.00687773   -0.00062938
     atom   8 type  3   force =     0.01079560   -0.00687776   -0.00062959
     atom   9 type  4   force =    -0.00679279   -0.00174392    0.00026765
     atom  10 type  4   force =    -0.00217719   -0.00373432   -0.00284063
     atom  11 type  4   force =     0.00679266    0.00174388    0.00026758
     atom  12 type  4   force =     0.00217715    0.00373435   -0.00284070
     atom  13 type  4   force =     0.00679287   -0.00174390   -0.00026778
     atom  14 type  4   force =     0.00217724   -0.00373437    0.00284060
     atom  15 type  4   force =    -0.00679265    0.00174383   -0.00026764
     atom  16 type  4   force =    -0.00217715    0.00373434    0.00284065
     atom  17 type  2   force =     0.00016233    0.00035765   -0.00127850
     atom  18 type  2   force =     0.00251326    0.00013218    0.00101976
     atom  19 type  2   force =    -0.00258147    0.00135642    0.00076873
     atom  20 type  2   force =    -0.00016177   -0.00035744   -0.00127669
     atom  21 type  2   force =    -0.00251322   -0.00013220    0.00101968
     atom  22 type  2   force =     0.00258144   -0.00135603    0.00076845
     atom  23 type  2   force =    -0.00016214    0.00035760    0.00127777
     atom  24 type  2   force =    -0.00251319    0.00013226   -0.00101972
     atom  25 type  2   force =     0.00258146    0.00135641   -0.00076872
     atom  26 type  2   force =     0.00016174   -0.00035743    0.00127657
     atom  27 type  2   force =     0.00251323   -0.00013219   -0.00101971
     atom  28 type  2   force =    -0.00258144   -0.00135603   -0.00076847

     Total force =     0.033163     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    7.65
   0.00003704   0.00000000   0.00000000          5.45      0.00      0.00
   0.00000000   0.00007200   0.00000000          0.00     10.59      0.00
   0.00000000   0.00000000   0.00004691          0.00      0.00      6.90


     Entering Dynamics;  it =     7   time =  0.00871 pico-seconds

  new lattice vectors (alat unit) :
   1.005038351   0.000000000   0.000000003
   0.000000000   1.207738472   0.000000000
   0.000000005   0.000000000   1.649130645
  new unit-cell volume =   1880.8641 (a.u.)^3
  new positions in cryst coord
C        0.633471230   0.443998216   0.623217492
C        0.866528753   0.556001810   0.123217483
C        0.366528759   0.943998218   0.876782525
C        0.133471249   0.056001811   0.376782518
N        0.860673962   0.586730584   0.625837793
N        0.639326037   0.413269412   0.125837791
N        0.139326033   0.086730588   0.874162204
N        0.360673963   0.913269411   0.374162207
O        0.019336784   0.572071726   0.517625136
O        0.881471981   0.716995827   0.734286378
O        0.480663245   0.427928288   0.017625131
O        0.618528015   0.283004169   0.234286378
O        0.980663190   0.072071735   0.982374859
O        0.118528010   0.216995834   0.765713620
O        0.519336750   0.927928287   0.482374868
O        0.381471982   0.783004169   0.265713621
H        0.571453331   0.419426019   0.743666738
H        0.483532243   0.527350127   0.556769425
H        0.687530472   0.296307312   0.564403928
H        0.928546594   0.580573822   0.243666333
H        0.016467752   0.472649871   0.056769416
H        0.812469435   0.703692709   0.064403948
H        0.428546668   0.919426047   0.756333418
H        0.516467751   0.027350131   0.943230582
H        0.312469523   0.796307327   0.935596075
H        0.071453406   0.080573825   0.256333684
H        0.983532249   0.972649874   0.443230583
H        0.187530574   0.203692709   0.435596054
  new positions in cart coord (alat unit)
C        0.636662883   0.536233727   1.027767067
C        0.870894630   0.671504776   0.203201731
C        0.368375464   1.140102965   1.445928932
C        0.134143726   0.067635542   0.621363598
N        0.865010342   0.708617099   1.032088286
N        0.642547186   0.499121368   0.207522960
N        0.140028011   0.104747867   1.441607679
N        0.362491166   1.102990603   0.617042363
O        0.019434212   0.690913032   0.853631475
O        0.885913150   0.865943445   1.210934171
O        0.483084995   0.516825457   0.029066146
O        0.621644377   0.341795022   0.386368848
O        0.985604120   0.087043807   1.620064487
O        0.119125200   0.262074217   1.262761797
O        0.521953353   1.120694691   0.795499178
O        0.383393973   0.945664259   0.438196476
H        0.574332517   0.506556940   1.226403609
H        0.485968451   0.636901036   0.918185522
H        0.690994494   0.357861740   0.930775816
H        0.933224939   0.701181340   0.401837620
H        0.016550722   0.570837433   0.093620183
H        0.816562941   0.849876756   0.106210526
H        0.430705841   1.110426208   1.247292619
H        0.519069901   0.033031806   1.555510459
H        0.314043859   0.961730994   1.542920160
H        0.071813414   0.097312108   0.422727734
H        0.988487632   1.174706672   0.730945140
H        0.188475421   0.246007521   0.718354801

     Ekin =     0.00344290 Ryd   T =   37.0 K  Etot =  -393.59105145

     second order charge density extrapolation
  NEW K-POINTS
   0.2487467   0.2069985   0.1515950   0.5000000
   0.2487467   0.2069985  -0.1515950   0.5000000
   0.2487467  -0.2069985   0.1515950   0.5000000
   0.2487467  -0.2069985  -0.1515950   0.5000000

     extrapolated charge   96.24017, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    222.91 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    224.56 secs

     total energy              =  -393.59237597 ryd
     estimated scf accuracy    <     0.00184659 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.92E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    227.16 secs

     total energy              =  -393.59477053 ryd
     estimated scf accuracy    <     0.00600849 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.92E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    228.84 secs

     total energy              =  -393.59511414 ryd
     estimated scf accuracy    <     0.00075868 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.90E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    230.04 secs

     total energy              =  -393.59495284 ryd
     estimated scf accuracy    <     0.00035542 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.70E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    231.85 secs

     total energy              =  -393.59504187 ryd
     estimated scf accuracy    <     0.00000413 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.31E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    233.92 secs

     total energy              =  -393.59504297 ryd
     estimated scf accuracy    <     0.00000413 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.30E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    235.22 secs

     total energy              =  -393.59504236 ryd
     estimated scf accuracy    <     0.00000165 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.72E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    236.99 secs

     total energy              =  -393.59504261 ryd
     estimated scf accuracy    <     0.00000015 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.53E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    238.94 secs

     total energy              =  -393.59504263 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.50E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    240.63 secs

     total energy              =  -393.59504264 ryd
     estimated scf accuracy    <        2.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.69E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is    242.10 secs

     total energy              =  -393.59504264 ryd
     estimated scf accuracy    <        5.8E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    243.86 secs

     total energy              =  -393.59504264 ryd
     estimated scf accuracy    <        7.1E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.38E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    245.67 secs

     total energy              =  -393.59504264 ryd
     estimated scf accuracy    <        2.7E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.79E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    247.38 secs

     End of self-consistent calculation

!    total energy              =  -393.59504264 ryd
     estimated scf accuracy    <        8.5E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00090247    0.00056799    0.00187699
     atom   2 type  1   force =    -0.00090356   -0.00056888    0.00187304
     atom   3 type  1   force =    -0.00090280    0.00056836   -0.00187585
     atom   4 type  1   force =     0.00090361   -0.00056889   -0.00187294
     atom   5 type  3   force =     0.00734212    0.00427078    0.00123546
     atom   6 type  3   force =    -0.00734196   -0.00427068    0.00123551
     atom   7 type  3   force =    -0.00734232    0.00427067   -0.00123513
     atom   8 type  3   force =     0.00734193   -0.00427069   -0.00123558
     atom   9 type  4   force =    -0.00581999   -0.00110105    0.00010694
     atom  10 type  4   force =    -0.00155131   -0.00365680   -0.00336193
     atom  11 type  4   force =     0.00581987    0.00110098    0.00010689
     atom  12 type  4   force =     0.00155130    0.00365685   -0.00336195
     atom  13 type  4   force =     0.00582008   -0.00110104   -0.00010701
     atom  14 type  4   force =     0.00155140   -0.00365690    0.00336195
     atom  15 type  4   force =    -0.00581984    0.00110098   -0.00010690
     atom  16 type  4   force =    -0.00155131    0.00365682    0.00336195
     atom  17 type  2   force =    -0.00010379    0.00017170    0.00019171
     atom  18 type  2   force =     0.00222351    0.00032881    0.00096852
     atom  19 type  2   force =    -0.00134929   -0.00067244   -0.00026000
     atom  20 type  2   force =     0.00010500   -0.00017095    0.00019597
     atom  21 type  2   force =    -0.00222367   -0.00032867    0.00096834
     atom  22 type  2   force =     0.00134936    0.00067244   -0.00026009
     atom  23 type  2   force =     0.00010417    0.00017150   -0.00019317
     atom  24 type  2   force =    -0.00222353    0.00032884   -0.00096846
     atom  25 type  2   force =     0.00134924   -0.00067256    0.00026008
     atom  26 type  2   force =    -0.00010503   -0.00017092   -0.00019611
     atom  27 type  2   force =     0.00222368   -0.00032867   -0.00096833
     atom  28 type  2   force =    -0.00134935    0.00067244    0.00026010

     Total force =     0.024406     Total SCF correction =     0.000002


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    7.72
   0.00003317   0.00000000   0.00000000          4.88      0.00      0.00
   0.00000000   0.00007147   0.00000000          0.00     10.51      0.00
   0.00000000   0.00000000   0.00005282          0.00      0.00      7.77


     Entering Dynamics;  it =     8   time =  0.01016 pico-seconds

  new lattice vectors (alat unit) :
   1.006058259   0.000000000   0.000000006
   0.000000000   1.208764774   0.000000000
   0.000000010   0.000000000   1.650251235
  new unit-cell volume =   1885.6531 (a.u.)^3
  new positions in cryst coord
C        0.633498863   0.444017102   0.623249622
C        0.866501172   0.555982949   0.123249436
C        0.366501148   0.944017095   0.876750455
C        0.133498829   0.055982952   0.376750570
N        0.860960860   0.586869010   0.625868297
N        0.639039139   0.413130987   0.125868297
N        0.139039128   0.086869009   0.874131708
N        0.360960857   0.913130987   0.374131700
O        0.019034026   0.572024536   0.517628409
O        0.881445406   0.716942354   0.734249953
O        0.480966011   0.427975477   0.017628403
O        0.618554590   0.283057642   0.234249953
O        0.980965940   0.072024547   0.982371584
O        0.118554587   0.216942361   0.765750045
O        0.519033983   0.927975477   0.482371596
O        0.381445407   0.783057642   0.265750046
H        0.571443384   0.419430599   0.743687536
H        0.484130789   0.527427340   0.556929376
H        0.687094865   0.296086898   0.564338943
H        0.928556613   0.580569281   0.243687285
H        0.015869172   0.472572695   0.056929333
H        0.812905086   0.703913123   0.064338942
H        0.428556637   0.919430616   0.756312569
H        0.515869201   0.027427351   0.943070641
H        0.312905057   0.796086901   0.935661072
H        0.071443386   0.080569286   0.256312728
H        0.984130832   0.972572697   0.443070666
H        0.187094932   0.203913123   0.435661059
  new positions in cart coord (alat unit)
C        0.637336770   0.536712232   1.028518462
C        0.871750662   0.672052603   0.203392540
C        0.368721516   1.141094611   1.446858524
C        0.134307603   0.067670220   0.621733095
N        0.866176791   0.709386586   1.032839935
N        0.642910605   0.499378184   0.207714316
N        0.139881472   0.105004198   1.442536931
N        0.363147655   1.103760571   0.617411303
O        0.019149345   0.691443109   0.854216922
O        0.886785438   0.866614663   1.211696897
O        0.483879828   0.517321681   0.029091297
O        0.622301956   0.342150107   0.386571278
O        0.986908896   0.087060736   1.621159925
O        0.119272829   0.262232284   1.263679958
O        0.522178431   1.121704068   0.796034325
O        0.383756305   0.946532494   0.438554343
H        0.574905344   0.506992933   1.227271278
H        0.487063784   0.637535590   0.919073394
H        0.691257470   0.357899412   0.931301041
H        0.934182052   0.701771696   0.402145249
H        0.015965312   0.571229227   0.093947703
H        0.817829877   0.850865387   0.106175425
H        0.431152953   1.111375340   1.248105753
H        0.518994480   0.033153216   1.556303493
H        0.314800727   0.962281803   1.544075841
H        0.071876211   0.097389314   0.422980396
H        0.990092956   1.175611616   0.731177921
H        0.188228406   0.246483000   0.718950202

     Ekin =     0.00372974 Ryd   T =   33.7 K  Etot =  -393.59131290

     second order charge density extrapolation
  NEW K-POINTS
   0.2484946   0.2068227   0.1514921   0.5000000
   0.2484946   0.2068227  -0.1514921   0.5000000
   0.2484946  -0.2068227   0.1514921   0.5000000
   0.2484946  -0.2068227  -0.1514921   0.5000000

     extrapolated charge   96.25092, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    252.83 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    254.47 secs

     total energy              =  -393.59257952 ryd
     estimated scf accuracy    <     0.00205381 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    256.80 secs

     total energy              =  -393.59524103 ryd
     estimated scf accuracy    <     0.00613698 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    258.42 secs

     total energy              =  -393.59549790 ryd
     estimated scf accuracy    <     0.00079122 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.24E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    259.62 secs

     total energy              =  -393.59545982 ryd
     estimated scf accuracy    <     0.00020812 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.17E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    261.51 secs

     total energy              =  -393.59551036 ryd
     estimated scf accuracy    <     0.00001295 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.35E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    262.79 secs

     total energy              =  -393.59551085 ryd
     estimated scf accuracy    <     0.00001299 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.35E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    263.99 secs

     total energy              =  -393.59550255 ryd
     estimated scf accuracy    <     0.00001317 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.35E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    265.89 secs

     total energy              =  -393.59550713 ryd
     estimated scf accuracy    <     0.00000414 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.31E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    267.20 secs

     total energy              =  -393.59550636 ryd
     estimated scf accuracy    <     0.00000307 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.20E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    268.51 secs

     total energy              =  -393.59550632 ryd
     estimated scf accuracy    <     0.00000080 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    270.33 secs

     total energy              =  -393.59550633 ryd
     estimated scf accuracy    <     0.00000035 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.69E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    272.18 secs

     total energy              =  -393.59550636 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.32E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    273.54 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.59E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    275.49 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        2.6E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.74E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is    276.99 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        1.3E-09 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.38E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    279.33 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        3.6E-09 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.38E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    281.01 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        3.7E-10 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.83E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    282.47 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        8.8E-11 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.21E-14,  avg # of iterations =  2.8

     total cpu time spent up to now is    283.92 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        3.5E-11 ryd

     iteration # 20     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.60E-14,  avg # of iterations =  1.8

     total cpu time spent up to now is    285.21 secs

     total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        1.3E-11 ryd

     iteration # 21     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.35E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is    287.03 secs

     End of self-consistent calculation

!    total energy              =  -393.59550637 ryd
     estimated scf accuracy    <        1.7E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00337949   -0.00114689    0.00265047
     atom   2 type  1   force =    -0.00338031    0.00114601    0.00265160
     atom   3 type  1   force =    -0.00337985   -0.00114670   -0.00265082
     atom   4 type  1   force =     0.00338035    0.00114601   -0.00265161
     atom   5 type  3   force =     0.00348848    0.00131864    0.00135012
     atom   6 type  3   force =    -0.00348821   -0.00131850    0.00134966
     atom   7 type  3   force =    -0.00348847    0.00131878   -0.00135007
     atom   8 type  3   force =     0.00348824   -0.00131848   -0.00134959
     atom   9 type  4   force =    -0.00434568   -0.00039412   -0.00027321
     atom  10 type  4   force =    -0.00067007   -0.00301662   -0.00326880
     atom  11 type  4   force =     0.00434532    0.00039398   -0.00027324
     atom  12 type  4   force =     0.00067018    0.00301688   -0.00326884
     atom  13 type  4   force =     0.00434566   -0.00039417    0.00027323
     atom  14 type  4   force =     0.00067016   -0.00301681    0.00326886
     atom  15 type  4   force =    -0.00434533    0.00039397    0.00027322
     atom  16 type  4   force =    -0.00067020    0.00301687    0.00326881
     atom  17 type  2   force =     0.00037302    0.00042130   -0.00067813
     atom  18 type  2   force =     0.00086814    0.00120626    0.00005863
     atom  19 type  2   force =    -0.00140862    0.00163181    0.00090635
     atom  20 type  2   force =    -0.00037263   -0.00042095   -0.00067717
     atom  21 type  2   force =    -0.00086751   -0.00120668    0.00005784
     atom  22 type  2   force =     0.00140840   -0.00163111    0.00090575
     atom  23 type  2   force =    -0.00037294    0.00042121    0.00067783
     atom  24 type  2   force =    -0.00086795    0.00120638   -0.00005833
     atom  25 type  2   force =     0.00140863    0.00163166   -0.00090616
     atom  26 type  2   force =     0.00037262   -0.00042094    0.00067714
     atom  27 type  2   force =     0.00086749   -0.00120668   -0.00005780
     atom  28 type  2   force =    -0.00140842   -0.00163111   -0.00090573

     Total force =     0.018254     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    6.98
   0.00003360   0.00000000   0.00000000          4.94      0.00      0.00
   0.00000000   0.00005884   0.00000000          0.00      8.66      0.00
   0.00000000   0.00000000   0.00004999          0.00      0.00      7.35


     Entering Dynamics;  it =     9   time =  0.01162 pico-seconds

  new lattice vectors (alat unit) :
   1.007113896   0.000000000   0.000000010
   0.000000000   1.209842119   0.000000001
   0.000000017   0.000000001   1.651403548
  new unit-cell volume =   1890.6333 (a.u.)^3
  new positions in cryst coord
C        0.633562806   0.443997869   0.623279187
C        0.866437372   0.556002124   0.123278944
C        0.366437256   0.943997881   0.876720912
C        0.133562625   0.056002125   0.376721065
N        0.861269867   0.586964020   0.625943686
N        0.638730120   0.413035975   0.125943669
N        0.138730123   0.086964031   0.874056321
N        0.361269878   0.913035977   0.374056333
O        0.018703660   0.572000539   0.517615081
O        0.881428738   0.716876497   0.734197185
O        0.481296382   0.427999468   0.017615072
O        0.618571261   0.283123504   0.234197186
O        0.981296298   0.072000547   0.982384913
O        0.118571256   0.216876501   0.765802812
O        0.518703611   0.927999467   0.482384926
O        0.381428736   0.783123503   0.265802812
H        0.571469848   0.419451465   0.743658153
H        0.484443780   0.527832923   0.556933273
H        0.686955496   0.296253523   0.564405507
H        0.928530155   0.580548423   0.243657897
H        0.015556663   0.472167224   0.056933027
H        0.813044496   0.703746500   0.064405492
H        0.428530173   0.919451480   0.756341955
H        0.515556345   0.027832902   0.943066820
H        0.313044413   0.796253497   0.935594526
H        0.071469843   0.080548428   0.256342116
H        0.984443332   0.972167229   0.443066982
H        0.186955521   0.203746502   0.435594511
  new positions in cart coord (alat unit)
C        0.638069917   0.537167324   1.029285468
C        0.872601120   0.672674788   0.203583295
C        0.369044067   1.142088398   1.447820030
C        0.134512782   0.067753730   0.622118504
N        0.867396862   0.710133795   1.033685633
N        0.643273982   0.499708320   0.207983828
N        0.139717049   0.105212749   1.443419712
N        0.363839921   1.104629381   0.617717960
O        0.018836725   0.692030344   0.854791381
O        0.887699143   0.867307381   1.212455845
O        0.484720275   0.517811784   0.029089597
O        0.622971716   0.342534740   0.386754070
O        0.988277154   0.087109296   1.622313941
O        0.119414773   0.262386327   1.264649483
O        0.522393623   1.122732842   0.796612185
O        0.384142185   0.947455798   0.438947712
H        0.575535238   0.507470050   1.228079718
H        0.487890072   0.638594502   0.919721588
H        0.691842435   0.358419990   0.932061264
H        0.935135626   0.702371935   0.402377526
H        0.015667333   0.571247794   0.094019404
H        0.818828411   0.851422158   0.106359467
H        0.431578705   1.112391127   1.249025793
H        0.519223975   0.033673418   1.557383897
H        0.315271395   0.963341019   1.545044123
H        0.071978277   0.097450882   0.423324280
H        0.991446567   1.176168860   0.731682397
H        0.188285511   0.246501100   0.719342324

     Ekin =     0.00402704 Ryd   T =   31.3 K  Etot =  -393.59147933

     second order charge density extrapolation
  NEW K-POINTS
   0.2482341   0.2066385   0.1513864   0.5000000
   0.2482341   0.2066385  -0.1513864   0.5000000
   0.2482341  -0.2066385   0.1513864   0.5000000
   0.2482341  -0.2066385  -0.1513864   0.5000000

     extrapolated charge   96.25942, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    292.45 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    294.09 secs

     total energy              =  -393.59281985 ryd
     estimated scf accuracy    <     0.00206855 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    296.64 secs

     total energy              =  -393.59562808 ryd
     estimated scf accuracy    <     0.00654323 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    298.26 secs

     total energy              =  -393.59592876 ryd
     estimated scf accuracy    <     0.00087842 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.15E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    299.46 secs

     total energy              =  -393.59583769 ryd
     estimated scf accuracy    <     0.00032576 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.39E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    301.23 secs

     total energy              =  -393.59589029 ryd
     estimated scf accuracy    <     0.00002580 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.69E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    302.55 secs

     total energy              =  -393.59588519 ryd
     estimated scf accuracy    <     0.00002040 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    303.90 secs

     total energy              =  -393.59588346 ryd
     estimated scf accuracy    <     0.00000509 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.31E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    305.81 secs

     total energy              =  -393.59588514 ryd
     estimated scf accuracy    <     0.00000080 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.34E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    307.29 secs

     total energy              =  -393.59588517 ryd
     estimated scf accuracy    <     0.00000034 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.58E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    308.62 secs

     total energy              =  -393.59588511 ryd
     estimated scf accuracy    <     0.00000019 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    310.12 secs

     total energy              =  -393.59588512 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.02E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    311.69 secs

     total energy              =  -393.59588512 ryd
     estimated scf accuracy    <        2.8E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.91E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    313.35 secs

     total energy              =  -393.59588512 ryd
     estimated scf accuracy    <        4.3E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.46E-13,  avg # of iterations =  3.2

     total cpu time spent up to now is    315.11 secs

     total energy              =  -393.59588512 ryd
     estimated scf accuracy    <        2.1E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.21E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    316.96 secs

     total energy              =  -393.59588512 ryd
     estimated scf accuracy    <        3.9E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.08E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    318.71 secs

     total energy              =  -393.59588512 ryd
     estimated scf accuracy    <        1.4E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.46E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    320.38 secs

     End of self-consistent calculation

!    total energy              =  -393.59588512 ryd
     estimated scf accuracy    <        9.0E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00319548    0.00148881    0.00261092
     atom   2 type  1   force =    -0.00319559   -0.00148979    0.00261153
     atom   3 type  1   force =    -0.00319576    0.00148880   -0.00261099
     atom   4 type  1   force =     0.00319562   -0.00148978   -0.00261150
     atom   5 type  3   force =    -0.00027397   -0.00142912    0.00072778
     atom   6 type  3   force =     0.00027510    0.00142904    0.00072728
     atom   7 type  3   force =     0.00027417   -0.00142903   -0.00072756
     atom   8 type  3   force =    -0.00027523    0.00142887   -0.00072755
     atom   9 type  4   force =    -0.00304037    0.00018271   -0.00038133
     atom  10 type  4   force =     0.00027948   -0.00212833   -0.00270414
     atom  11 type  4   force =     0.00303981   -0.00018279   -0.00038149
     atom  12 type  4   force =    -0.00027942    0.00212877   -0.00270432
     atom  13 type  4   force =     0.00304039    0.00018271    0.00038127
     atom  14 type  4   force =    -0.00027941   -0.00212850    0.00270423
     atom  15 type  4   force =    -0.00303978   -0.00018276    0.00038158
     atom  16 type  4   force =     0.00027943    0.00212884    0.00270443
     atom  17 type  2   force =     0.00058863    0.00055155   -0.00107612
     atom  18 type  2   force =     0.00211986    0.00013596    0.00099545
     atom  19 type  2   force =    -0.00112624    0.00126368    0.00056491
     atom  20 type  2   force =    -0.00058818   -0.00055136   -0.00107553
     atom  21 type  2   force =    -0.00212070   -0.00013586    0.00099570
     atom  22 type  2   force =     0.00112612   -0.00126326    0.00056447
     atom  23 type  2   force =    -0.00058850    0.00055150    0.00107593
     atom  24 type  2   force =    -0.00212007    0.00013590   -0.00099545
     atom  25 type  2   force =     0.00112637    0.00126388   -0.00056492
     atom  26 type  2   force =     0.00058816   -0.00055133    0.00107552
     atom  27 type  2   force =     0.00212070   -0.00013584   -0.00099567
     atom  28 type  2   force =    -0.00112611   -0.00126327   -0.00056445

     Total force =     0.014661     Total SCF correction =     0.000002


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    6.30
   0.00002571   0.00000000   0.00000000          3.78      0.00      0.00
   0.00000000   0.00005427   0.00000000          0.00      7.98      0.00
   0.00000000   0.00000000   0.00004849          0.00      0.00      7.13


     Entering Dynamics;  it =    10   time =  0.01307 pico-seconds

  new lattice vectors (alat unit) :
   1.008197072   0.000000000   0.000000016
   0.000000000   1.210966639   0.000000001
   0.000000027   0.000000002   1.652586719
  new unit-cell volume =   1895.7832 (a.u.)^3
  new positions in cryst coord
C        0.633637303   0.444030196   0.623316497
C        0.866362988   0.555969823   0.123316206
C        0.366362791   0.944030193   0.876683621
C        0.133637008   0.055969825   0.376683805
N        0.861264063   0.586956972   0.625944754
N        0.638735929   0.413043023   0.125944736
N        0.138735927   0.086956983   0.874055254
N        0.361264068   0.913043024   0.374055265
O        0.018360901   0.572019752   0.517588023
O        0.881441186   0.716806914   0.734131800
O        0.481639136   0.427980244   0.017587997
O        0.618558816   0.283193096   0.234131802
O        0.981639050   0.072019760   0.982411966
O        0.118558812   0.216806915   0.765868197
O        0.518360857   0.927980246   0.482412007
O        0.381441181   0.783193095   0.265868196
H        0.571554820   0.419516774   0.743563312
H        0.484933868   0.527841484   0.557077622
H        0.686676096   0.296513539   0.564488913
H        0.928445236   0.580483126   0.243563092
H        0.015067032   0.472158720   0.057077229
H        0.813323918   0.703486521   0.064488846
H        0.428445216   0.919516788   0.756436786
H        0.515066400   0.027841441   0.942922523
H        0.313323795   0.796513511   0.935511134
H        0.071554759   0.080483134   0.256436921
H        0.984932950   0.972158729   0.442922788
H        0.186676101   0.203486521   0.435511161
  new positions in cart coord (alat unit)
C        0.638831290   0.537705756   1.030084576
C        0.873464631   0.673260908   0.203790739
C        0.369365917   1.143189071   1.448795716
C        0.134732450   0.067777592   0.622502656
N        0.868323924   0.710785312   1.034428002
N        0.643971697   0.500181322   0.208134608
N        0.139873179   0.105302007   1.444452106
N        0.364225386   1.105664643   0.618158770
O        0.018511421   0.692696838   0.855359094
O        0.888666442   0.868029260   1.213216478
O        0.485587168   0.518269797   0.029065699
O        0.623629193   0.342937393   0.386923116
O        0.989685642   0.087213528   1.623520984
O        0.119530667   0.262545942   1.265663614
O        0.522609911   1.123753120   0.797227686
O        0.384567889   0.948420710   0.439370257
H        0.576239916   0.508020820   1.228802864
H        0.488908920   0.639198429   0.920619088
H        0.692304845   0.359068005   0.932866892
H        0.936055775   0.702945701   0.402509147
H        0.015190539   0.571768459   0.094325072
H        0.819990794   0.851898708   0.106573425
H        0.431957233   1.113504155   1.250077394
H        0.519288462   0.033715059   1.558261247
H        0.315892157   0.964551292   1.546013281
H        0.072141306   0.097462391   0.423784251
H        0.993006528   1.177251790   0.731968335
H        0.188206311   0.246415389   0.719719964

     Ekin =     0.00426440 Ryd   T =   29.5 K  Etot =  -393.59162073

     second order charge density extrapolation
  NEW K-POINTS
   0.2479674   0.2064466   0.1512780   0.5000000
   0.2479674   0.2064466  -0.1512780   0.5000000
   0.2479674  -0.2064466   0.1512780   0.5000000
   0.2479674  -0.2064466  -0.1512780   0.5000000

     extrapolated charge   96.26619, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    325.81 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    327.51 secs

     total energy              =  -393.59283119 ryd
     estimated scf accuracy    <     0.00239031 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    329.83 secs

     total energy              =  -393.59588280 ryd
     estimated scf accuracy    <     0.00766002 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    331.50 secs

     total energy              =  -393.59651846 ryd
     estimated scf accuracy    <     0.00095153 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.91E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    332.69 secs

     total energy              =  -393.59652022 ryd
     estimated scf accuracy    <     0.00085305 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.89E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    333.89 secs

     total energy              =  -393.59652642 ryd
     estimated scf accuracy    <     0.00080624 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.40E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    335.09 secs

     total energy              =  -393.59626184 ryd
     estimated scf accuracy    <     0.00079314 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.26E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    336.28 secs

     total energy              =  -393.59619843 ryd
     estimated scf accuracy    <     0.00021337 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.22E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    338.15 secs

     total energy              =  -393.59625500 ryd
     estimated scf accuracy    <     0.00003073 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.20E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    339.35 secs

     total energy              =  -393.59625019 ryd
     estimated scf accuracy    <     0.00002413 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.51E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    340.54 secs

     total energy              =  -393.59624852 ryd
     estimated scf accuracy    <     0.00001072 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    341.76 secs

     total energy              =  -393.59624754 ryd
     estimated scf accuracy    <     0.00000478 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.98E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    343.14 secs

     total energy              =  -393.59624727 ryd
     estimated scf accuracy    <     0.00000149 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.56E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    344.94 secs

     total energy              =  -393.59624763 ryd
     estimated scf accuracy    <     0.00000057 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.94E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    347.01 secs

     total energy              =  -393.59624731 ryd
     estimated scf accuracy    <     0.00000150 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.94E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    349.21 secs

     total energy              =  -393.59624755 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.09E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    350.77 secs

     total energy              =  -393.59624757 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.03E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    352.44 secs

     total energy              =  -393.59624757 ryd
     estimated scf accuracy    <        6.5E-09 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.75E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    354.17 secs

     total energy              =  -393.59624757 ryd
     estimated scf accuracy    <        3.5E-09 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.65E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    355.77 secs

     total energy              =  -393.59624757 ryd
     estimated scf accuracy    <        2.8E-10 ryd

     iteration # 20     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.94E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    357.29 secs

     total energy              =  -393.59624757 ryd
     estimated scf accuracy    <        6.5E-11 ryd

     iteration # 21     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.74E-14,  avg # of iterations =  3.8

     total cpu time spent up to now is    358.95 secs

     total energy              =  -393.59624757 ryd
     estimated scf accuracy    <        1.1E-11 ryd

     iteration # 22     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    360.91 secs

     End of self-consistent calculation

!    total energy              =  -393.59624757 ryd
     estimated scf accuracy    <        3.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00413057    0.00246012    0.00337809
     atom   2 type  1   force =    -0.00412959   -0.00246179    0.00337843
     atom   3 type  1   force =    -0.00413043    0.00246042   -0.00337811
     atom   4 type  1   force =     0.00412954   -0.00246177   -0.00337840
     atom   5 type  3   force =    -0.00059859   -0.00150628    0.00090824
     atom   6 type  3   force =     0.00060002    0.00150628    0.00090712
     atom   7 type  3   force =     0.00059902   -0.00150624   -0.00090797
     atom   8 type  3   force =    -0.00060014    0.00150618   -0.00090727
     atom   9 type  4   force =    -0.00317895    0.00023500    0.00007819
     atom  10 type  4   force =     0.00026856   -0.00275438   -0.00337241
     atom  11 type  4   force =     0.00317855   -0.00023504    0.00007823
     atom  12 type  4   force =    -0.00026846    0.00275492   -0.00337252
     atom  13 type  4   force =     0.00317901    0.00023502   -0.00007830
     atom  14 type  4   force =    -0.00026850   -0.00275462    0.00337254
     atom  15 type  4   force =    -0.00317865   -0.00023513   -0.00007843
     atom  16 type  4   force =     0.00026855    0.00275503    0.00337277
     atom  17 type  2   force =     0.00059990    0.00055329   -0.00064915
     atom  18 type  2   force =     0.00113065    0.00077958    0.00033207
     atom  19 type  2   force =    -0.00053851    0.00032683    0.00005222
     atom  20 type  2   force =    -0.00059960   -0.00055318   -0.00064930
     atom  21 type  2   force =    -0.00113309   -0.00077874    0.00033345
     atom  22 type  2   force =     0.00053846   -0.00032659    0.00005195
     atom  23 type  2   force =    -0.00059973    0.00055322    0.00064915
     atom  24 type  2   force =    -0.00113128    0.00077926   -0.00033238
     atom  25 type  2   force =     0.00053867    0.00032691   -0.00005216
     atom  26 type  2   force =     0.00059949   -0.00055312    0.00064920
     atom  27 type  2   force =     0.00113303   -0.00077872   -0.00033338
     atom  28 type  2   force =    -0.00053848   -0.00032648   -0.00005186

     Total force =     0.016813     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    6.08
   0.00002443   0.00000000   0.00000000          3.59      0.00      0.00
   0.00000000   0.00005253   0.00000000          0.00      7.73      0.00
   0.00000000   0.00000000   0.00004706          0.00      0.00      6.92


     Entering Dynamics;  it =    11   time =  0.01452 pico-seconds

  new lattice vectors (alat unit) :
   1.009306279   0.000000000   0.000000025
   0.000000000   1.212136838   0.000000001
   0.000000041   0.000000002   1.653799902
  new unit-cell volume =   1901.0975 (a.u.)^3
  new positions in cryst coord
C        0.633744230   0.444083750   0.623369950
C        0.866256187   0.555916282   0.123369614
C        0.366255903   0.944083736   0.876630185
C        0.133743806   0.055916286   0.376630398
N        0.861256531   0.586941695   0.625951642
N        0.638743481   0.413058303   0.125951616
N        0.138743466   0.086941706   0.874048367
N        0.361256515   0.913058303   0.374048383
O        0.018000799   0.572042120   0.517594679
O        0.881451081   0.716721073   0.734054692
O        0.481999229   0.427957870   0.017594657
O        0.618548925   0.283278950   0.234054694
O        0.981999143   0.072042129   0.982405302
O        0.118548919   0.216721069   0.765945306
O        0.518000769   0.927957864   0.482405332
O        0.381451075   0.783278947   0.265945305
H        0.571724458   0.419646989   0.743455778
H        0.485396805   0.528128429   0.557156725
H        0.686268386   0.296710008   0.564507722
H        0.928275704   0.580352955   0.243455539
H        0.014603452   0.471872337   0.057156625
H        0.813731617   0.703290193   0.064507531
H        0.428275620   0.919646989   0.756544326
H        0.514603293   0.028128209   0.942843356
H        0.313731500   0.796709964   0.935492364
H        0.071724275   0.080352966   0.256544466
H        0.985396502   0.971872352   0.442843409
H        0.186268391   0.203290268   0.435492521
  new positions in cart coord (alat unit)
C        0.639642056   0.538290273   1.030929179
C        0.874317813   0.673846604   0.204028678
C        0.369664418   1.144358676   1.449770924
C        0.134988478   0.067778191   0.622871319
N        0.869271650   0.711453652   1.035198787
N        0.644687811   0.500683185   0.208298787
N        0.140034687   0.105385246   1.445501108
N        0.364618484   1.106751605   0.618601190
O        0.018168341   0.693393328   0.855998031
O        0.889654141   0.868764016   1.213979600
O        0.486484849   0.518743500   0.029098055
O        0.624305323   0.343372851   0.387079646
O        0.991137942   0.087324920   1.624701817
O        0.119652199   0.262695593   1.266720275
O        0.522821448   1.124811912   0.797801906
O        0.385000976   0.949441267   0.439820329
H        0.577045116   0.508669576   1.229527107
H        0.489914066   0.640163925   0.921425750
H        0.692655014   0.359653132   0.933582834
H        0.936914506   0.703467196   0.402626771
H        0.014739358   0.571973842   0.094525621
H        0.821304433   0.852483951   0.106682569
H        0.432261303   1.114737995   1.251172944
H        0.519392373   0.034095240   1.559274262
H        0.316651211   0.965721498   1.547117189
H        0.072391772   0.097398791   0.424273214
H        0.994566894   1.178042281   0.732374413
H        0.188001875   0.246415624   0.720217493

     Ekin =     0.00421001 Ryd   T =   28.1 K  Etot =  -393.59203756

     second order charge density extrapolation
  NEW K-POINTS
   0.2476949   0.2062473   0.1511670   0.5000000
   0.2476949   0.2062473  -0.1511670   0.5000000
   0.2476949  -0.2062473   0.1511670   0.5000000
   0.2476949  -0.2062473  -0.1511670   0.5000000

     extrapolated charge   96.27307, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    366.30 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    367.94 secs

     total energy              =  -393.59310699 ryd
     estimated scf accuracy    <     0.00237557 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.47E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    370.52 secs

     total energy              =  -393.59629759 ryd
     estimated scf accuracy    <     0.00760290 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.47E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    372.15 secs

     total energy              =  -393.59678257 ryd
     estimated scf accuracy    <     0.00100159 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    373.34 secs

     total energy              =  -393.59669806 ryd
     estimated scf accuracy    <     0.00062659 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.53E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    374.54 secs

     total energy              =  -393.59656391 ryd
     estimated scf accuracy    <     0.00035372 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.68E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    376.26 secs

     total energy              =  -393.59660319 ryd
     estimated scf accuracy    <     0.00002382 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.48E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    378.30 secs

     total energy              =  -393.59661154 ryd
     estimated scf accuracy    <     0.00000385 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.01E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    380.11 secs

     total energy              =  -393.59661216 ryd
     estimated scf accuracy    <     0.00000061 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.33E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    381.94 secs

     total energy              =  -393.59661222 ryd
     estimated scf accuracy    <     0.00000061 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.33E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    383.38 secs

     total energy              =  -393.59661203 ryd
     estimated scf accuracy    <     0.00000053 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.54E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    384.96 secs

     total energy              =  -393.59661208 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.57E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    386.69 secs

     total energy              =  -393.59661208 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.31E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    388.40 secs

     total energy              =  -393.59661208 ryd
     estimated scf accuracy    <        3.6E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.72E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    390.84 secs

     total energy              =  -393.59661208 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.72E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    393.15 secs

     total energy              =  -393.59661208 ryd
     estimated scf accuracy    <        2.8E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.93E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    395.00 secs

     total energy              =  -393.59661208 ryd
     estimated scf accuracy    <        5.6E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.88E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    397.11 secs

     total energy              =  -393.59661208 ryd
     estimated scf accuracy    <        8.6E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.88E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    398.79 secs

     End of self-consistent calculation

!    total energy              =  -393.59661208 ryd
     estimated scf accuracy    <        1.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00408031    0.00376465    0.00255014
     atom   2 type  1   force =    -0.00408473   -0.00376167    0.00255364
     atom   3 type  1   force =    -0.00408164    0.00376387   -0.00255102
     atom   4 type  1   force =     0.00408469   -0.00376119   -0.00255334
     atom   5 type  3   force =    -0.00096938   -0.00178119    0.00122589
     atom   6 type  3   force =     0.00097078    0.00178120    0.00122471
     atom   7 type  3   force =     0.00096977   -0.00178113   -0.00122547
     atom   8 type  3   force =    -0.00097099    0.00178095   -0.00122512
     atom   9 type  4   force =    -0.00295554    0.00021955    0.00004809
     atom  10 type  4   force =     0.00022161   -0.00312549   -0.00372970
     atom  11 type  4   force =     0.00295534   -0.00021958    0.00004838
     atom  12 type  4   force =    -0.00022147    0.00312616   -0.00372993
     atom  13 type  4   force =     0.00295560    0.00021956   -0.00004818
     atom  14 type  4   force =    -0.00022146   -0.00312569    0.00372971
     atom  15 type  4   force =    -0.00295532   -0.00021951   -0.00004819
     atom  16 type  4   force =     0.00022152    0.00312612    0.00372994
     atom  17 type  2   force =     0.00038574    0.00046949    0.00013330
     atom  18 type  2   force =     0.00121357    0.00048580    0.00059938
     atom  19 type  2   force =    -0.00007644    0.00007919   -0.00011528
     atom  20 type  2   force =    -0.00038564   -0.00046927    0.00013293
     atom  21 type  2   force =    -0.00121078   -0.00048861    0.00059685
     atom  22 type  2   force =     0.00007672   -0.00008015   -0.00011468
     atom  23 type  2   force =    -0.00038570    0.00046942   -0.00013316
     atom  24 type  2   force =    -0.00121289    0.00048652   -0.00059869
     atom  25 type  2   force =     0.00007661    0.00007950    0.00011512
     atom  26 type  2   force =     0.00038565   -0.00046925   -0.00013277
     atom  27 type  2   force =     0.00121096   -0.00048851   -0.00059694
     atom  28 type  2   force =    -0.00007686   -0.00008074    0.00011438

     Total force =     0.017658     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    5.72
   0.00002235   0.00000000   0.00000000          3.29      0.00      0.00
   0.00000000   0.00004712   0.00000000          0.00      6.93      0.00
   0.00000000   0.00000000   0.00004718          0.00      0.00      6.94


     Entering Dynamics;  it =    12   time =  0.01597 pico-seconds

  new lattice vectors (alat unit) :
   1.010439465   0.000000000   0.000000022
   0.000000000   1.213348139   0.000000002
   0.000000036   0.000000003   1.655043243
  new unit-cell volume =   1906.5662 (a.u.)^3
  new positions in cryst coord
C        0.633875838   0.444186748   0.623419535
C        0.866124528   0.555813448   0.123419232
C        0.366124285   0.944186684   0.876580595
C        0.133875468   0.055813462   0.376580784
N        0.861240163   0.586917066   0.625964174
N        0.638759874   0.413082935   0.125964138
N        0.138759841   0.086917076   0.874035839
N        0.361240119   0.913082931   0.374035858
O        0.017622983   0.572065611   0.517598365
O        0.881459746   0.716617836   0.733964218
O        0.482377035   0.427934375   0.017598367
O        0.618540266   0.283382202   0.233964221
O        0.982376951   0.072065619   0.982401609
O        0.118540260   0.216617827   0.766035780
O        0.517622967   0.927934376   0.482401639
O        0.381459736   0.783382199   0.266035779
H        0.571872654   0.419800173   0.743496704
H        0.485989031   0.528320121   0.557338569
H        0.686149666   0.296823351   0.564372930
H        0.928127480   0.580199781   0.243496388
H        0.014010921   0.471678849   0.057338204
H        0.813851748   0.703174526   0.064372535
H        0.428127412   0.919800174   0.756503429
H        0.514010985   0.028320353   0.942661597
H        0.313850824   0.796824046   0.935627268
H        0.071872545   0.080199759   0.256503650
H        0.985989021   0.971678943   0.442661833
H        0.186147576   0.203173263   0.435627587
  new positions in cart coord (alat unit)
C        0.640493185   0.538953166   1.031786303
C        0.875166410   0.674395214   0.204264186
C        0.369946458   1.145627158   1.450778800
C        0.135273070   0.067721161   0.623257485
N        0.870231072   0.712134731   1.035997796
N        0.645428190   0.501213411   0.208476110
N        0.140208451   0.105460675   1.446567113
N        0.365011286   1.107887476   0.619045529
O        0.017806976   0.694114746   0.856647678
O        0.890661741   0.869506920   1.214742540
O        0.487412794   0.519233377   0.029126070
O        0.624997504   0.343841269   0.387220916
O        0.992632476   0.087440688   1.625917165
O        0.119777784   0.262832839   1.267822344
O        0.523026691   1.125907450   0.798395586
O        0.385441981   0.950515333   0.440300729
H        0.577842726   0.509363760   1.230519210
H        0.491062517   0.641036237   0.922419445
H        0.693312722   0.360150062   0.934061620
H        0.937816644   0.703984325   0.402997073
H        0.014157189   0.572310654   0.094897209
H        0.822347928   0.853195502   0.106539348
H        0.432596860   1.116037831   1.252045900
H        0.519377018   0.034362450   1.560145718
H        0.317127292   0.966824976   1.548503597
H        0.072622865   0.097310230   0.424524635
H        0.996282235   1.178984838   0.732624498
H        0.188090873   0.246519902   0.720982499

     Ekin =     0.00453829 Ryd   T =   27.1 K  Etot =  -393.59207379

     second order charge density extrapolation
  NEW K-POINTS
   0.2474171   0.2060414   0.1510534   0.5000000
   0.2474171   0.2060414  -0.1510535   0.5000000
   0.2474171  -0.2060414   0.1510535   0.5000000
   0.2474171  -0.2060414  -0.1510535   0.5000000

     extrapolated charge   96.27941, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    404.35 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    405.99 secs

     total energy              =  -393.59329455 ryd
     estimated scf accuracy    <     0.00250865 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.61E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    408.31 secs

     total energy              =  -393.59665078 ryd
     estimated scf accuracy    <     0.00786637 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.61E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    409.99 secs

     total energy              =  -393.59705544 ryd
     estimated scf accuracy    <     0.00104306 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.09E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    411.18 secs

     total energy              =  -393.59695948 ryd
     estimated scf accuracy    <     0.00045015 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.69E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    412.56 secs

     total energy              =  -393.59698823 ryd
     estimated scf accuracy    <     0.00010874 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    413.97 secs

     total energy              =  -393.59697532 ryd
     estimated scf accuracy    <     0.00007367 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.67E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    415.18 secs

     total energy              =  -393.59696407 ryd
     estimated scf accuracy    <     0.00002551 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.66E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    417.08 secs

     total energy              =  -393.59697232 ryd
     estimated scf accuracy    <     0.00000088 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.13E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    419.00 secs

     total energy              =  -393.59697245 ryd
     estimated scf accuracy    <     0.00000040 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.19E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    420.49 secs

     total energy              =  -393.59697247 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.17E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    422.28 secs

     total energy              =  -393.59697248 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.66E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    423.64 secs

     total energy              =  -393.59697248 ryd
     estimated scf accuracy    <        5.8E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.04E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is    425.03 secs

     total energy              =  -393.59697248 ryd
     estimated scf accuracy    <        1.3E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.33E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is    426.56 secs

     total energy              =  -393.59697248 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    428.36 secs

     total energy              =  -393.59697248 ryd
     estimated scf accuracy    <        4.4E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.63E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    430.07 secs

     total energy              =  -393.59697248 ryd
     estimated scf accuracy    <        5.9E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.12E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    431.73 secs

     End of self-consistent calculation

!    total energy              =  -393.59697248 ryd
     estimated scf accuracy    <        2.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00511623    0.00220359    0.00303134
     atom   2 type  1   force =    -0.00511168   -0.00222169    0.00303654
     atom   3 type  1   force =    -0.00511487    0.00220923   -0.00303312
     atom   4 type  1   force =     0.00510926   -0.00222957   -0.00303959
     atom   5 type  3   force =    -0.00122439   -0.00185883    0.00130883
     atom   6 type  3   force =     0.00122514    0.00185939    0.00130929
     atom   7 type  3   force =     0.00122477   -0.00185912   -0.00130896
     atom   8 type  3   force =    -0.00122506    0.00185924   -0.00130905
     atom   9 type  4   force =    -0.00269738    0.00017916    0.00003689
     atom  10 type  4   force =     0.00023700   -0.00330147   -0.00383076
     atom  11 type  4   force =     0.00269702   -0.00017928    0.00003661
     atom  12 type  4   force =    -0.00023672    0.00330226   -0.00383150
     atom  13 type  4   force =     0.00269730    0.00017927   -0.00003672
     atom  14 type  4   force =    -0.00023686   -0.00330190    0.00383116
     atom  15 type  4   force =    -0.00269727   -0.00017917   -0.00003676
     atom  16 type  4   force =     0.00023669    0.00330217    0.00383124
     atom  17 type  2   force =     0.00072378    0.00044701   -0.00073964
     atom  18 type  2   force =     0.00022652    0.00096438    0.00000827
     atom  19 type  2   force =    -0.00037932    0.00154302    0.00087597
     atom  20 type  2   force =    -0.00072310   -0.00044631   -0.00073921
     atom  21 type  2   force =    -0.00022795   -0.00096288    0.00001042
     atom  22 type  2   force =     0.00037468   -0.00152812    0.00086878
     atom  23 type  2   force =    -0.00072357    0.00044674    0.00073956
     atom  24 type  2   force =    -0.00022691    0.00096412   -0.00000889
     atom  25 type  2   force =     0.00037772    0.00153820   -0.00087372
     atom  26 type  2   force =     0.00072299   -0.00044603    0.00073902
     atom  27 type  2   force =     0.00022791   -0.00096352   -0.00001086
     atom  28 type  2   force =    -0.00037192   -0.00151988   -0.00086513

     Total force =     0.018480     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    5.05
   0.00002308   0.00000000   0.00000001          3.39      0.00      0.00
   0.00000000   0.00003893   0.00000000          0.00      5.73      0.00
   0.00000001   0.00000000   0.00004106          0.00      0.00      6.04


     Entering Dynamics;  it =    13   time =  0.01742 pico-seconds

  new lattice vectors (alat unit) :
   1.011597486   0.000000004   0.000000028
   0.000000005   1.214593503   0.000000003
   0.000000045   0.000000005   1.656312916
  new unit-cell volume =   1912.1761 (a.u.)^3
  new positions in cryst coord
C        0.634070402   0.444253726   0.623489981
C        0.865930128   0.555745864   0.123489808
C        0.365929780   0.944253847   0.876510108
C        0.134069777   0.055745617   0.376510133
N        0.861212602   0.586882533   0.625982046
N        0.638787445   0.413117472   0.125982014
N        0.138787407   0.086882543   0.874017967
N        0.361212547   0.913117468   0.374017984
O        0.017229001   0.572087379   0.517601690
O        0.881470236   0.716496037   0.733860355
O        0.482771005   0.427912589   0.017601665
O        0.618529789   0.283504016   0.233860350
O        0.982770924   0.072087401   0.982398300
O        0.118529776   0.216496020   0.766139645
O        0.517228999   0.927912607   0.482398327
O        0.381470211   0.783504014   0.266139647
H        0.572020146   0.419872560   0.743398748
H        0.486069312   0.528690094   0.557333570
H        0.686106561   0.296972930   0.564437146
H        0.927980042   0.580127467   0.243398435
H        0.013928992   0.471306045   0.057333867
H        0.813894837   0.703024588   0.064436999
H        0.427979940   0.919872528   0.756601389
H        0.513930280   0.028691073   0.942666406
H        0.313893903   0.796973717   0.935562977
H        0.072020024   0.080127463   0.256601617
H        0.986070868   0.971306118   0.442666044
H        0.186104520   0.203023127   0.435562960
  new positions in cart coord (alat unit)
C        0.641424055   0.539587694   1.032694527
C        0.875972748   0.675005319   0.204537790
C        0.370173690   1.146884593   1.451775027
C        0.135624666   0.067708266   0.623618600
N        0.871200534   0.712823718   1.036822174
N        0.646195781   0.501769800   0.208665656
N        0.140397032   0.105526976   1.447647251
N        0.365401726   1.109066548   0.619490830
O        0.017428840   0.694853617   0.857310367
O        0.891693112   0.870251438   1.215502411
O        0.488369938   0.519739853   0.029153879
O        0.625703192   0.344342139   0.387345937
O        0.994168641   0.087556897   1.627159020
O        0.119904459   0.262954664   1.268966994
O        0.523227581   1.127036629   0.799002597
O        0.385894322   0.951638888   0.440810548
H        0.578654177   0.509974489   1.231300965
H        0.491706522   0.642143558   0.923118806
H        0.694063700   0.360701396   0.934884555
H        0.938742292   0.704619058   0.403144000
H        0.014090538   0.572445260   0.094962826
H        0.823333977   0.853889101   0.106727858
H        0.432943470   1.117271202   1.253168668
H        0.519890622   0.034847997   1.561350558
H        0.317534329   0.967999105   1.549585054
H        0.072855287   0.097322297   0.425012576
H        0.997506835   1.179742106   0.733193516
H        0.188262885   0.246590574   0.721428562

     Ekin =     0.00485204 Ryd   T =   26.3 K  Etot =  -393.59212044

     second order charge density extrapolation
  NEW K-POINTS
   0.2471339   0.2058302   0.1509377   0.5000000
   0.2471339   0.2058302  -0.1509377   0.5000000
   0.2471339  -0.2058302   0.1509377   0.5000000
   0.2471339  -0.2058302  -0.1509377   0.5000000

     extrapolated charge   96.28512, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    437.15 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    438.79 secs

     total energy              =  -393.59346672 ryd
     estimated scf accuracy    <     0.00264224 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.75E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    441.11 secs

     total energy              =  -393.59696984 ryd
     estimated scf accuracy    <     0.00818347 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.75E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    442.74 secs

     total energy              =  -393.59737249 ryd
     estimated scf accuracy    <     0.00107490 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    443.93 secs

     total energy              =  -393.59728626 ryd
     estimated scf accuracy    <     0.00041708 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.34E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    445.41 secs

     total energy              =  -393.59733055 ryd
     estimated scf accuracy    <     0.00007881 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.21E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    446.61 secs

     total energy              =  -393.59733537 ryd
     estimated scf accuracy    <     0.00007084 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.38E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    447.80 secs

     total energy              =  -393.59730010 ryd
     estimated scf accuracy    <     0.00007230 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.38E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    449.43 secs

     total energy              =  -393.59730855 ryd
     estimated scf accuracy    <     0.00000711 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.40E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    451.54 secs

     total energy              =  -393.59731133 ryd
     estimated scf accuracy    <     0.00000273 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.84E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is    452.79 secs

     total energy              =  -393.59731082 ryd
     estimated scf accuracy    <     0.00000182 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    454.11 secs

     total energy              =  -393.59731072 ryd
     estimated scf accuracy    <     0.00000060 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.30E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    455.63 secs

     total energy              =  -393.59731075 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    457.04 secs

     total energy              =  -393.59731075 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.72E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    458.83 secs

     total energy              =  -393.59731075 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.17E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    460.63 secs

     total energy              =  -393.59731075 ryd
     estimated scf accuracy    <        1.4E-09 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.50E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    462.27 secs

     total energy              =  -393.59731075 ryd
     estimated scf accuracy    <        4.7E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.85E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    464.67 secs

     total energy              =  -393.59731075 ryd
     estimated scf accuracy    <        7.2E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.85E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    466.43 secs

     total energy              =  -393.59731075 ryd
     estimated scf accuracy    <        2.2E-11 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.27E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is    467.92 secs

     End of self-consistent calculation

!    total energy              =  -393.59731075 ryd
     estimated scf accuracy    <        3.4E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00302107    0.00377209    0.00065528
     atom   2 type  1   force =    -0.00301977   -0.00378813    0.00066000
     atom   3 type  1   force =    -0.00302077    0.00377684   -0.00065675
     atom   4 type  1   force =     0.00301847   -0.00379422   -0.00066252
     atom   5 type  3   force =    -0.00151353   -0.00207586    0.00121060
     atom   6 type  3   force =     0.00151143    0.00207605    0.00121196
     atom   7 type  3   force =     0.00151299   -0.00207590   -0.00121093
     atom   8 type  3   force =    -0.00151163    0.00207517   -0.00121210
     atom   9 type  4   force =    -0.00245780    0.00009653   -0.00002067
     atom  10 type  4   force =     0.00023721   -0.00325160   -0.00367423
     atom  11 type  4   force =     0.00245827   -0.00009635   -0.00002037
     atom  12 type  4   force =    -0.00023743    0.00325124   -0.00367420
     atom  13 type  4   force =     0.00245814    0.00009647    0.00002053
     atom  14 type  4   force =    -0.00023722   -0.00325156    0.00367423
     atom  15 type  4   force =    -0.00245835   -0.00009619    0.00002033
     atom  16 type  4   force =     0.00023765    0.00325123    0.00367418
     atom  17 type  2   force =     0.00066492    0.00046928   -0.00015254
     atom  18 type  2   force =     0.00258021   -0.00080401    0.00169049
     atom  19 type  2   force =    -0.00040412    0.00199673    0.00095786
     atom  20 type  2   force =    -0.00066399   -0.00046941   -0.00015126
     atom  21 type  2   force =    -0.00257819    0.00080697    0.00169070
     atom  22 type  2   force =     0.00040134   -0.00198358    0.00094995
     atom  23 type  2   force =    -0.00066464    0.00046928    0.00015211
     atom  24 type  2   force =    -0.00257963   -0.00080458   -0.00169058
     atom  25 type  2   force =     0.00040311    0.00199260   -0.00095554
     atom  26 type  2   force =     0.00066364   -0.00046935    0.00015017
     atom  27 type  2   force =     0.00257745    0.00080565   -0.00169054
     atom  28 type  2   force =    -0.00039884   -0.00197540   -0.00094615

     Total force =     0.017660     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    4.08
   0.00001376   0.00000000   0.00000000          2.02      0.00      0.00
   0.00000000   0.00003072   0.00000000          0.00      4.52      0.00
   0.00000000   0.00000000   0.00003876          0.00      0.00      5.70


     Entering Dynamics;  it =    14   time =  0.01888 pico-seconds

  new lattice vectors (alat unit) :
   1.012770635   0.000000010   0.000000034
   0.000000012   1.215865850   0.000000005
   0.000000056   0.000000007   1.657607517
  new unit-cell volume =   1917.8970 (a.u.)^3
  new positions in cryst coord
C        0.634213661   0.444409594   0.623507033
C        0.865787038   0.555589466   0.123506986
C        0.365786567   0.944409871   0.876493017
C        0.134212784   0.055588997   0.376492884
N        0.861171116   0.586835312   0.626002094
N        0.638828883   0.413164713   0.126002092
N        0.138828881   0.086835316   0.873997912
N        0.361171098   0.913164695   0.373997901
O        0.016820296   0.572100246   0.517599272
O        0.881482499   0.716355876   0.733743835
O        0.483179704   0.427899754   0.017599280
O        0.618517514   0.283644177   0.233743818
O        0.983179624   0.072100255   0.982400701
O        0.118517513   0.216355856   0.766256170
O        0.516820302   0.927899795   0.482400707
O        0.381482498   0.783644175   0.266256179
H        0.572244521   0.420005548   0.743373499
H        0.486276936   0.528621422   0.557418109
H        0.686029621   0.297294214   0.564548798
H        0.927756053   0.579994465   0.243373470
H        0.013721108   0.471375022   0.057418575
H        0.813971625   0.702703936   0.064548226
H        0.427755688   0.920005508   0.756626542
H        0.513722565   0.028622326   0.942581811
H        0.313970765   0.797294780   0.935451446
H        0.072243876   0.079994485   0.256626345
H        0.986278834   0.971375051   0.442581291
H        0.186027991   0.202702905   0.435451873
  new positions in cart coord (alat unit)
C        0.642313012   0.540342459   1.033529969
C        0.876843702   0.675522268   0.204726141
C        0.370457955   1.148275721   1.452881431
C        0.135926788   0.067588767   0.624077439
N        0.872168861   0.713513029   1.037665809
N        0.646987146   0.502352873   0.208862038
N        0.140601864   0.105580103   1.448745514
N        0.365783514   1.110285774   0.619941749
O        0.017035138   0.695597156   0.857976448
O        0.892739640   0.870992661   1.216259330
O        0.489350222   0.520268704   0.029172718
O        0.626416391   0.344873277   0.387455532
O        0.995735508   0.087664255   1.628434821
O        0.120031103   0.263059704   1.270151992
O        0.523420464   1.128201682   0.799631061
O        0.386354297   0.952806197   0.441348262
H        0.579552493   0.510670414   1.232221522
H        0.492487039   0.642732743   0.923980467
H        0.694790691   0.361469894   0.935800356
H        0.939604108   0.705195474   0.403417728
H        0.013896344   0.573128792   0.095177465
H        0.824366572   0.854393728   0.106995656
H        0.433218454   1.118603289   1.254189863
H        0.520283182   0.034800921   1.562430713
H        0.317980433   0.969403505   1.550611363
H        0.073166492   0.097262565   0.425385762
H        0.998874277   1.181061766   0.733626114
H        0.188403714   0.246459545   0.721808306

     Ekin =     0.00509203 Ryd   T =   25.7 K  Etot =  -393.59221872

     second order charge density extrapolation
  NEW K-POINTS
   0.2468476   0.2056148   0.1508198   0.5000000
   0.2468476   0.2056148  -0.1508198   0.5000000
   0.2468476  -0.2056148   0.1508198   0.5000000
   0.2468476  -0.2056148  -0.1508198   0.5000000

     extrapolated charge   96.28831, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    473.69 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    475.33 secs

     total energy              =  -393.59364806 ryd
     estimated scf accuracy    <     0.00278842 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    477.92 secs

     total energy              =  -393.59726721 ryd
     estimated scf accuracy    <     0.00894888 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    479.60 secs

     total energy              =  -393.59794861 ryd
     estimated scf accuracy    <     0.00112749 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.17E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    480.80 secs

     total energy              =  -393.59785165 ryd
     estimated scf accuracy    <     0.00089481 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.32E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    482.00 secs

     total energy              =  -393.59757891 ryd
     estimated scf accuracy    <     0.00059089 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.16E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    483.62 secs

     total energy              =  -393.59766484 ryd
     estimated scf accuracy    <     0.00002628 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.74E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is    485.94 secs

     total energy              =  -393.59767860 ryd
     estimated scf accuracy    <     0.00000996 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    487.15 secs

     total energy              =  -393.59767349 ryd
     estimated scf accuracy    <     0.00001220 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    488.70 secs

     total energy              =  -393.59767408 ryd
     estimated scf accuracy    <     0.00000157 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.63E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    490.09 secs

     total energy              =  -393.59767408 ryd
     estimated scf accuracy    <     0.00000037 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.85E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    491.67 secs

     total energy              =  -393.59767411 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.47E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    493.00 secs

     total energy              =  -393.59767411 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.93E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    494.82 secs

     total energy              =  -393.59767411 ryd
     estimated scf accuracy    <        4.0E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.19E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is    496.26 secs

     total energy              =  -393.59767411 ryd
     estimated scf accuracy    <        5.7E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.93E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    498.13 secs

     total energy              =  -393.59767411 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    500.20 secs

     total energy              =  -393.59767411 ryd
     estimated scf accuracy    <        5.6E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.82E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is    501.99 secs

     total energy              =  -393.59767411 ryd
     estimated scf accuracy    <        2.1E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.16E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    503.79 secs

     End of self-consistent calculation

!    total energy              =  -393.59767411 ryd
     estimated scf accuracy    <        2.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00266666    0.00384690    0.00170973
     atom   2 type  1   force =    -0.00267044   -0.00384887    0.00171337
     atom   3 type  1   force =    -0.00266789    0.00384724   -0.00171087
     atom   4 type  1   force =     0.00267094   -0.00384843   -0.00171532
     atom   5 type  3   force =    -0.00182815   -0.00191032    0.00053406
     atom   6 type  3   force =     0.00182657    0.00190974    0.00053528
     atom   7 type  3   force =     0.00182783   -0.00191018   -0.00053433
     atom   8 type  3   force =    -0.00182675    0.00190852   -0.00053564
     atom   9 type  4   force =    -0.00221629   -0.00005988    0.00004087
     atom  10 type  4   force =     0.00028632   -0.00316081   -0.00330205
     atom  11 type  4   force =     0.00221672    0.00006025    0.00004109
     atom  12 type  4   force =    -0.00028705    0.00316002   -0.00330141
     atom  13 type  4   force =     0.00221654   -0.00006000   -0.00004088
     atom  14 type  4   force =    -0.00028649   -0.00316061    0.00330186
     atom  15 type  4   force =    -0.00221701    0.00006048   -0.00004125
     atom  16 type  4   force =     0.00028757    0.00315965    0.00330114
     atom  17 type  2   force =     0.00080728    0.00058729   -0.00062164
     atom  18 type  2   force =     0.00264084   -0.00050912    0.00164962
     atom  19 type  2   force =    -0.00008474    0.00147531    0.00065333
     atom  20 type  2   force =    -0.00080741   -0.00058808   -0.00062281
     atom  21 type  2   force =    -0.00263533    0.00050898    0.00164734
     atom  22 type  2   force =     0.00008483   -0.00147134    0.00065090
     atom  23 type  2   force =    -0.00080736    0.00058753    0.00062205
     atom  24 type  2   force =    -0.00263922   -0.00050883   -0.00164895
     atom  25 type  2   force =     0.00008469    0.00147416   -0.00065273
     atom  26 type  2   force =     0.00080773   -0.00058849    0.00062374
     atom  27 type  2   force =     0.00263371    0.00050712   -0.00164660
     atom  28 type  2   force =    -0.00008408   -0.00146826   -0.00064989

     Total force =     0.016963     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    3.92
   0.00001153   0.00000000  -0.00000001          1.70      0.00      0.00
   0.00000000   0.00003149   0.00000000          0.00      4.63      0.00
  -0.00000001   0.00000000   0.00003695          0.00      0.00      5.44


     Entering Dynamics;  it =    15   time =  0.02033 pico-seconds

  new lattice vectors (alat unit) :
   1.013956611   0.000000018   0.000000028
   0.000000022   1.217165995   0.000000008
   0.000000046   0.000000011   1.658925940
  new unit-cell volume =   1923.7250 (a.u.)^3
  new positions in cryst coord
C        0.634357708   0.444583804   0.623565273
C        0.865642642   0.555415031   0.123565398
C        0.365642407   0.944584141   0.876434722
C        0.134357298   0.055414488   0.376434372
N        0.861107137   0.586780189   0.626012886
N        0.638892838   0.413219844   0.126012915
N        0.138892856   0.086780192   0.873987113
N        0.361107126   0.913219799   0.373987068
O        0.016399919   0.572089043   0.517604533
O        0.881500228   0.716193731   0.733619289
O        0.483600072   0.427911015   0.017604565
O        0.618499734   0.283806321   0.233619266
O        0.983599997   0.072089034   0.982395441
O        0.118499771   0.216193709   0.766380718
O        0.516399940   0.927911093   0.482395403
O        0.381500312   0.783806313   0.266380731
H        0.572496317   0.420158455   0.743250670
H        0.486755352   0.528549082   0.557600069
H        0.686004041   0.297742367   0.564693847
H        0.927504775   0.579841698   0.243250668
H        0.013242916   0.471447429   0.057600576
H        0.813997295   0.702256807   0.064692806
H        0.427504062   0.920158356   0.756749362
H        0.513244203   0.028550003   0.942399834
H        0.313996342   0.797742593   0.935306521
H        0.072494859   0.079841852   0.256749153
H        0.986756938   0.971447205   0.442399293
H        0.186002557   0.202256508   0.435307446
  new positions in cart coord (alat unit)
C        0.643211230   0.541132306   1.034448628
C        0.877724098   0.676032306   0.204985874
C        0.370745597   1.149715712   1.453940313
C        0.136232489   0.067448637   0.624476749
N        0.873125316   0.714208915   1.038509044
N        0.647809632   0.502957155   0.209046115
N        0.140831372   0.105625910   1.449879896
N        0.366146995   1.111540095   0.620416865
O        0.016628842   0.696327336   0.858667591
O        0.893803033   0.871726679   1.217020099
O        0.490349500   0.520838746   0.029204687
O        0.627131911   0.345439417   0.387557079
O        0.997327766   0.087744349   1.629721308
O        0.120153667   0.263143641   1.271368858
O        0.523607175   1.129421843   0.800258270
O        0.386824793   0.954022400   0.441905921
H        0.580486469   0.511402602   1.232997836
H        0.493548845   0.643331985   0.925017237
H        0.695578365   0.362401902   0.936785293
H        0.940449622   0.705763616   0.403534873
H        0.013427755   0.573829780   0.095555094
H        0.825357957   0.854763120   0.107320602
H        0.433470625   1.119985477   1.255391167
H        0.520407398   0.034750113   1.563371545
H        0.318378727   0.970985172   1.551604264
H        0.073506656   0.097180791   0.425927833
H        1.000528762   1.182412526   0.733907699
H        0.188598547   0.246179752   0.722142820

     Ekin =     0.00535697 Ryd   T =   25.2 K  Etot =  -393.59231714

     second order charge density extrapolation
  NEW K-POINTS
   0.2465589   0.2053952   0.1506999   0.5000000
   0.2465589   0.2053952  -0.1506999   0.5000000
   0.2465589  -0.2053952   0.1506999   0.5000000
   0.2465589  -0.2053952  -0.1506999   0.5000000

     extrapolated charge   96.29184, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    509.21 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    510.85 secs

     total energy              =  -393.59398456 ryd
     estimated scf accuracy    <     0.00278043 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    513.46 secs

     total energy              =  -393.59768286 ryd
     estimated scf accuracy    <     0.00911041 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    515.14 secs

     total energy              =  -393.59838863 ryd
     estimated scf accuracy    <     0.00117598 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.22E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    516.33 secs

     total energy              =  -393.59836615 ryd
     estimated scf accuracy    <     0.00099182 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.03E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    517.53 secs

     total energy              =  -393.59826434 ryd
     estimated scf accuracy    <     0.00087529 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.12E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    518.72 secs

     total energy              =  -393.59795584 ryd
     estimated scf accuracy    <     0.00060108 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.26E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    520.35 secs

     total energy              =  -393.59807351 ryd
     estimated scf accuracy    <     0.00001913 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.99E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    522.24 secs

     total energy              =  -393.59807891 ryd
     estimated scf accuracy    <     0.00000998 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    523.44 secs

     total energy              =  -393.59807415 ryd
     estimated scf accuracy    <     0.00001324 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    524.82 secs

     total energy              =  -393.59807432 ryd
     estimated scf accuracy    <     0.00000217 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.26E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    526.36 secs

     total energy              =  -393.59807456 ryd
     estimated scf accuracy    <     0.00000028 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.92E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is    527.57 secs

     total energy              =  -393.59807451 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.10E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    528.92 secs

     total energy              =  -393.59807453 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.62E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    530.65 secs

     total energy              =  -393.59807454 ryd
     estimated scf accuracy    <        8.5E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.83E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    532.70 secs

     total energy              =  -393.59807453 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.83E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    534.71 secs

     total energy              =  -393.59807453 ryd
     estimated scf accuracy    <        1.5E-09 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    536.42 secs

     total energy              =  -393.59807453 ryd
     estimated scf accuracy    <        2.6E-10 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.71E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    538.30 secs

     total energy              =  -393.59807453 ryd
     estimated scf accuracy    <        6.2E-11 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.47E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    540.00 secs

     End of self-consistent calculation

!    total energy              =  -393.59807453 ryd
     estimated scf accuracy    <        6.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00364077    0.00386536    0.00218035
     atom   2 type  1   force =    -0.00364304   -0.00385762    0.00217769
     atom   3 type  1   force =    -0.00364146    0.00386281   -0.00217952
     atom   4 type  1   force =     0.00364304   -0.00385203   -0.00217505
     atom   5 type  3   force =    -0.00188131   -0.00169073    0.00014063
     atom   6 type  3   force =     0.00187914    0.00169046    0.00014169
     atom   7 type  3   force =     0.00188062   -0.00169074   -0.00014079
     atom   8 type  3   force =    -0.00187877    0.00168974   -0.00014211
     atom   9 type  4   force =    -0.00199317   -0.00021837   -0.00001074
     atom  10 type  4   force =     0.00033707   -0.00293338   -0.00284680
     atom  11 type  4   force =     0.00199351    0.00021869   -0.00001076
     atom  12 type  4   force =    -0.00033781    0.00293191   -0.00284541
     atom  13 type  4   force =     0.00199341   -0.00021842    0.00001065
     atom  14 type  4   force =    -0.00033720   -0.00293297    0.00284635
     atom  15 type  4   force =    -0.00199392    0.00021872    0.00001057
     atom  16 type  4   force =     0.00033833    0.00293118    0.00284492
     atom  17 type  2   force =     0.00057841    0.00051671    0.00031864
     atom  18 type  2   force =     0.00145934    0.00045148    0.00076540
     atom  19 type  2   force =     0.00028368    0.00038416    0.00009155
     atom  20 type  2   force =    -0.00057960   -0.00051785    0.00031714
     atom  21 type  2   force =    -0.00145565   -0.00045109    0.00076409
     atom  22 type  2   force =    -0.00028144   -0.00038968    0.00009450
     atom  23 type  2   force =    -0.00057885    0.00051711   -0.00031810
     atom  24 type  2   force =    -0.00145837    0.00045149   -0.00076508
     atom  25 type  2   force =    -0.00028300    0.00038602   -0.00009261
     atom  26 type  2   force =     0.00058033   -0.00051854   -0.00031638
     atom  27 type  2   force =     0.00145555   -0.00045168   -0.00076426
     atom  28 type  2   force =     0.00028038   -0.00039273   -0.00009657

     Total force =     0.016001     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    4.65
   0.00001449   0.00000000  -0.00000001          2.13      0.00      0.00
   0.00000000   0.00003658   0.00000000          0.00      5.38      0.00
  -0.00000001   0.00000000   0.00004381          0.00      0.00      6.44


     Entering Dynamics;  it =    16   time =  0.02178 pico-seconds

  new lattice vectors (alat unit) :
   1.015158642   0.000000013   0.000000020
   0.000000016   1.218498529   0.000000007
   0.000000033   0.000000010   1.660272694
  new unit-cell volume =   1929.6794 (a.u.)^3
  new positions in cryst coord
C        0.634558448   0.444759656   0.623638875
C        0.865441335   0.555239156   0.123639067
C        0.365441492   0.944759994   0.876361100
C        0.134558860   0.055238652   0.376360704
N        0.861024953   0.586718959   0.626016290
N        0.638974973   0.413281100   0.126016349
N        0.138975023   0.086718950   0.873983704
N        0.361024993   0.913281041   0.373983621
O        0.015972348   0.572047373   0.517602647
O        0.881525574   0.716011140   0.733488774
O        0.484027631   0.427952734   0.017602675
O        0.618474320   0.283988907   0.233488752
O        0.984027567   0.072047360   0.982397313
O        0.118474411   0.216011116   0.766511233
O        0.515972375   0.927952807   0.482397267
O        0.381525769   0.783988884   0.266511244
H        0.572690069   0.420304893   0.743328138
H        0.487336732   0.528719180   0.557784158
H        0.686313093   0.298057519   0.564745211
H        0.927310534   0.579694881   0.243327836
H        0.012662257   0.471277267   0.057784594
H        0.813690705   0.701936645   0.064746148
H        0.427310129   0.920304930   0.756672001
H        0.512663020   0.028720152   0.942215759
H        0.313688051   0.798059418   0.935254455
H        0.072689326   0.079694861   0.256672157
H        0.987337458   0.971276891   0.442215263
H        0.186307842   0.201933699   0.435252749
  new positions in cart coord (alat unit)
C        0.644177519   0.541939001   1.035410610
C        0.878560263   0.676558107   0.205274588
C        0.370981132   1.151188676   1.454998419
C        0.136598602   0.067308222   0.624861403
N        0.874076952   0.714916206   1.039357774
N        0.648660977   0.503582422   0.209221520
N        0.141081725   0.105666924   1.451051282
N        0.366497668   1.112831613   0.620914808
O        0.016214493   0.697038887   0.859361545
O        0.894888339   0.872458539   1.217791405
O        0.491364840   0.521459783   0.029225253
O        0.627849563   0.346040076   0.387655013
O        0.998944121   0.087789625   1.631047453
O        0.120270351   0.263209236   1.272617674
O        0.523793846   1.130709142   0.800911027
O        0.387309203   0.955289310   0.442481355
H        0.581371303   0.512140909   1.234127425
H        0.494724122   0.644243555   0.926073821
H        0.696716690   0.363182663   0.937631069
H        0.941367319   0.706357374   0.403990585
H        0.012854209   0.574250657   0.095938186
H        0.826025164   0.855308781   0.107496282
H        0.433787609   1.121390216   1.256281876
H        0.520434327   0.034995479   1.564335106
H        0.318443179   0.972434241   1.552777445
H        0.073791207   0.097108074   0.426145776
H        1.002304183   1.183499480   0.734197952
H        0.189132033   0.246055921   0.722638259

     Ekin =     0.00574210 Ryd   T =   24.9 K  Etot =  -393.59233243

     second order charge density extrapolation
  NEW K-POINTS
   0.2462669   0.2051705   0.1505777   0.5000000
   0.2462669   0.2051705  -0.1505777   0.5000000
   0.2462669  -0.2051705   0.1505777   0.5000000
   0.2462669  -0.2051705  -0.1505777   0.5000000

     extrapolated charge   96.29784, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    545.45 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    547.09 secs

     total energy              =  -393.59426051 ryd
     estimated scf accuracy    <     0.00287039 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.99E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    549.40 secs

     total energy              =  -393.59810389 ryd
     estimated scf accuracy    <     0.00894758 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.99E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    551.03 secs

     total energy              =  -393.59854333 ryd
     estimated scf accuracy    <     0.00118728 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.24E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    552.22 secs

     total energy              =  -393.59845639 ryd
     estimated scf accuracy    <     0.00047410 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.94E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    553.59 secs

     total energy              =  -393.59849331 ryd
     estimated scf accuracy    <     0.00012545 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.31E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    555.02 secs

     total energy              =  -393.59850639 ryd
     estimated scf accuracy    <     0.00010394 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    556.21 secs

     total energy              =  -393.59844016 ryd
     estimated scf accuracy    <     0.00011650 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    557.88 secs

     total energy              =  -393.59846609 ryd
     estimated scf accuracy    <     0.00000103 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    560.40 secs

     total energy              =  -393.59846692 ryd
     estimated scf accuracy    <     0.00000148 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is    561.62 secs

     total energy              =  -393.59846632 ryd
     estimated scf accuracy    <     0.00000125 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    563.26 secs

     total energy              =  -393.59846650 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.56E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    564.81 secs

     total energy              =  -393.59846651 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.39E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    566.12 secs

     total energy              =  -393.59846651 ryd
     estimated scf accuracy    <        9.3E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.68E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    568.08 secs

     total energy              =  -393.59846651 ryd
     estimated scf accuracy    <        6.6E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.83E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    569.66 secs

     total energy              =  -393.59846651 ryd
     estimated scf accuracy    <        1.4E-09 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.49E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    571.63 secs

     total energy              =  -393.59846651 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.11E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    573.27 secs

     total energy              =  -393.59846651 ryd
     estimated scf accuracy    <        1.0E-10 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.07E-13,  avg # of iterations =  3.2

     total cpu time spent up to now is    574.97 secs

     total energy              =  -393.59846651 ryd
     estimated scf accuracy    <        2.7E-11 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    576.64 secs

     End of self-consistent calculation

!    total energy              =  -393.59846651 ryd
     estimated scf accuracy    <        1.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00406539    0.00253107    0.00323914
     atom   2 type  1   force =    -0.00404958   -0.00256564    0.00325140
     atom   3 type  1   force =    -0.00406032    0.00254273   -0.00324333
     atom   4 type  1   force =     0.00404049   -0.00258390   -0.00325878
     atom   5 type  3   force =    -0.00154707   -0.00146872   -0.00004032
     atom   6 type  3   force =     0.00154449    0.00146707   -0.00003889
     atom   7 type  3   force =     0.00154643   -0.00146820    0.00003975
     atom   8 type  3   force =    -0.00154389    0.00146585    0.00003776
     atom   9 type  4   force =    -0.00181176   -0.00026014   -0.00003567
     atom  10 type  4   force =     0.00042024   -0.00259261   -0.00241096
     atom  11 type  4   force =     0.00181191    0.00026053   -0.00003584
     atom  12 type  4   force =    -0.00042126    0.00259104   -0.00240973
     atom  13 type  4   force =     0.00181183   -0.00026027    0.00003594
     atom  14 type  4   force =    -0.00042043   -0.00259217    0.00241057
     atom  15 type  4   force =    -0.00181209    0.00026068    0.00003611
     atom  16 type  4   force =     0.00042167    0.00259025    0.00240923
     atom  17 type  2   force =     0.00100091    0.00066407   -0.00085086
     atom  18 type  2   force =     0.00065066    0.00072126    0.00022442
     atom  19 type  2   force =    -0.00017525    0.00093994    0.00047467
     atom  20 type  2   force =    -0.00100077   -0.00066514   -0.00084826
     atom  21 type  2   force =    -0.00065196   -0.00071916    0.00022709
     atom  22 type  2   force =     0.00016363   -0.00090353    0.00045464
     atom  23 type  2   force =    -0.00100083    0.00066446    0.00084996
     atom  24 type  2   force =    -0.00065117    0.00072072   -0.00022531
     atom  25 type  2   force =     0.00017136    0.00092768   -0.00046792
     atom  26 type  2   force =     0.00100076   -0.00066601    0.00084706
     atom  27 type  2   force =     0.00065353   -0.00071897   -0.00022866
     atom  28 type  2   force =    -0.00015691   -0.00088289   -0.00044321

     Total force =     0.015277     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    4.47
   0.00001626   0.00000001   0.00000001          2.39      0.00      0.00
   0.00000001   0.00003537   0.00000000          0.00      5.20      0.00
   0.00000001   0.00000000   0.00003952          0.00      0.00      5.81


     Entering Dynamics;  it =    17   time =  0.02323 pico-seconds

  new lattice vectors (alat unit) :
   1.016378743   0.000000018   0.000000024
   0.000000022   1.219862475   0.000000010
   0.000000040   0.000000014   1.661645081
  new unit-cell volume =   1935.7601 (a.u.)^3
  new positions in cryst coord
C        0.634802970   0.444883607   0.623759494
C        0.865197602   0.555113294   0.123760259
C        0.365197237   0.944884580   0.876240295
C        0.134802050   0.055111820   0.376239215
N        0.860934537   0.586647176   0.626014638
N        0.639065344   0.413352886   0.126014748
N        0.139065433   0.086647169   0.873985335
N        0.360934614   0.913352800   0.373985182
O        0.015536549   0.571993916   0.517596990
O        0.881564560   0.715812922   0.733352577
O        0.484463411   0.428006266   0.017596992
O        0.618435220   0.284187098   0.233352560
O        0.984463358   0.071993878   0.982403015
O        0.118435401   0.215812901   0.766647429
O        0.515536599   0.928006367   0.482402995
O        0.381564913   0.784187054   0.266647436
H        0.572876353   0.420405906   0.743222401
H        0.487774075   0.529145787   0.557873724
H        0.686234979   0.298364094   0.564860588
H        0.927123331   0.579593176   0.243221921
H        0.012223363   0.470851427   0.057875471
H        0.813767795   0.701626240   0.064862558
H        0.427123526   0.920406188   0.756777805
H        0.512225146   0.029146560   0.942125765
H        0.313765847   0.798367263   0.935138735
H        0.072876995   0.079592756   0.256778170
H        0.987777451   0.970851220   0.442123702
H        0.186231460   0.201621040   0.435135765
  new positions in cart coord (alat unit)
C        0.645200280   0.542696838   1.036466915
C        0.879368469   0.677161894   0.205645652
C        0.371178764   1.152629261   1.456000394
C        0.137009954   0.067228849   0.625176045
N        0.875035601   0.715628900   1.040214171
N        0.649532445   0.504233688   0.209391806
N        0.141343186   0.105697645   1.452253437
N        0.366846304   1.114164819   0.621430656
O        0.015791052   0.697753921   0.860062498
O        0.896003524   0.873193349   1.218571730
O        0.492398323   0.522108792   0.029239971
O        0.628564427   0.346669191   0.387749151
O        1.000587671   0.087822662   1.632405161
O        0.120375260   0.263262073   1.273895934
O        0.523980481   1.132040160   0.801582586
O        0.387814495   0.956600371   0.443073418
H        0.582259386   0.512837410   1.234971864
H        0.495763235   0.645485107   0.926988146
H        0.697474674   0.363963183   0.938597837
H        0.942308468   0.707023987   0.404148537
H        0.012423579   0.574373988   0.096168497
H        0.827096307   0.855887537   0.107778578
H        0.434119323   1.122768990   1.257496136
H        0.520614788   0.035554818   1.565478656
H        0.318904992   0.973898285   1.553868694
H        0.074070641   0.097092221   0.426674186
H        1.003956043   1.184304997   0.734652708
H        0.189281719   0.245949950   0.723041209

     Ekin =     0.00606338 Ryd   T =   24.8 K  Etot =  -393.59240312

     second order charge density extrapolation
  NEW K-POINTS
   0.2459713   0.2049411   0.1504533   0.5000000
   0.2459713   0.2049411  -0.1504533   0.5000000
   0.2459713  -0.2049411   0.1504533   0.5000000
   0.2459713  -0.2049411  -0.1504533   0.5000000

     extrapolated charge   96.30325, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    582.06 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    583.70 secs

     total energy              =  -393.59441091 ryd
     estimated scf accuracy    <     0.00305220 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.18E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    586.25 secs

     total energy              =  -393.59844123 ryd
     estimated scf accuracy    <     0.00956309 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.18E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    587.87 secs

     total energy              =  -393.59897125 ryd
     estimated scf accuracy    <     0.00124613 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.30E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    589.07 secs

     total energy              =  -393.59882832 ryd
     estimated scf accuracy    <     0.00059049 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.15E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    590.45 secs

     total energy              =  -393.59885057 ryd
     estimated scf accuracy    <     0.00012719 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.32E-07,  avg # of iterations =  2.5

     total cpu time spent up to now is    591.82 secs

     total energy              =  -393.59883391 ryd
     estimated scf accuracy    <     0.00004884 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.09E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    593.65 secs

     total energy              =  -393.59884781 ryd
     estimated scf accuracy    <     0.00000064 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.69E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    596.15 secs

     total energy              =  -393.59884785 ryd
     estimated scf accuracy    <     0.00000241 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.69E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    597.95 secs

     total energy              =  -393.59884769 ryd
     estimated scf accuracy    <     0.00000071 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.69E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    599.54 secs

     total energy              =  -393.59884778 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.23E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    601.04 secs

     total energy              =  -393.59884778 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.07E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    602.45 secs

     total energy              =  -393.59884778 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.43E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is    603.64 secs

     total energy              =  -393.59884777 ryd
     estimated scf accuracy    <        7.5E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.83E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    605.52 secs

     total energy              =  -393.59884778 ryd
     estimated scf accuracy    <        1.3E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.34E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    606.96 secs

     total energy              =  -393.59884778 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.59E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    609.18 secs

     total energy              =  -393.59884778 ryd
     estimated scf accuracy    <        1.3E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.35E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    610.81 secs

     total energy              =  -393.59884778 ryd
     estimated scf accuracy    <        4.3E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.49E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    612.36 secs

     End of self-consistent calculation

!    total energy              =  -393.59884778 ryd
     estimated scf accuracy    <        2.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00260328    0.00382382    0.00116415
     atom   2 type  1   force =    -0.00260599   -0.00385169    0.00118177
     atom   3 type  1   force =    -0.00260439    0.00383341   -0.00116998
     atom   4 type  1   force =     0.00260790   -0.00386811   -0.00119254
     atom   5 type  3   force =    -0.00099274   -0.00164921   -0.00007342
     atom   6 type  3   force =     0.00099030    0.00164110   -0.00007114
     atom   7 type  3   force =     0.00099187   -0.00164656    0.00007280
     atom   8 type  3   force =    -0.00098926    0.00163677    0.00007028
     atom   9 type  4   force =    -0.00170974   -0.00028216   -0.00010942
     atom  10 type  4   force =     0.00041066   -0.00222389   -0.00199780
     atom  11 type  4   force =     0.00171120    0.00028357   -0.00010791
     atom  12 type  4   force =    -0.00041400    0.00222099   -0.00199550
     atom  13 type  4   force =     0.00171056   -0.00028253    0.00010872
     atom  14 type  4   force =    -0.00041166   -0.00222309    0.00199716
     atom  15 type  4   force =    -0.00171260    0.00028423    0.00010694
     atom  16 type  4   force =     0.00041558    0.00221945    0.00199446
     atom  17 type  2   force =     0.00082643    0.00068933    0.00018223
     atom  18 type  2   force =     0.00170150   -0.00042868    0.00115031
     atom  19 type  2   force =    -0.00004458    0.00073101    0.00023124
     atom  20 type  2   force =    -0.00082304   -0.00069005    0.00019413
     atom  21 type  2   force =    -0.00168597    0.00041771    0.00114112
     atom  22 type  2   force =     0.00003241   -0.00068175    0.00020536
     atom  23 type  2   force =    -0.00082520    0.00068955   -0.00018629
     atom  24 type  2   force =    -0.00169647   -0.00042499   -0.00114733
     atom  25 type  2   force =     0.00004049    0.00071449   -0.00022253
     atom  26 type  2   force =     0.00082107   -0.00069062   -0.00020048
     atom  27 type  2   force =     0.00167779    0.00041096   -0.00113610
     atom  28 type  2   force =    -0.00002541   -0.00065304   -0.00019023

     Total force =     0.013389     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    4.35
   0.00001361   0.00000001  -0.00000001          2.00      0.00      0.00
   0.00000001   0.00003285   0.00000001          0.00      4.83      0.00
  -0.00000001   0.00000001   0.00004217          0.00      0.00      6.20


     Entering Dynamics;  it =    18   time =  0.02468 pico-seconds

  new lattice vectors (alat unit) :
   1.017614179   0.000000034   0.000000018
   0.000000041   1.221255694   0.000000018
   0.000000030   0.000000024   1.663044922
  new unit-cell volume =   1941.9612 (a.u.)^3
  new positions in cryst coord
C        0.634983560   0.445112578   0.623807346
C        0.865016854   0.554882794   0.123808862
C        0.365016596   0.945114058   0.876192199
C        0.134982802   0.054880558   0.376190183
N        0.860867038   0.586551226   0.626011459
N        0.639132954   0.413448745   0.126011654
N        0.139132963   0.086551247   0.873988492
N        0.360866938   0.913448598   0.373988245
O        0.015094119   0.571931931   0.517578135
O        0.881611621   0.715601270   0.733211687
O        0.484905843   0.428068522   0.017578424
O        0.618387718   0.284398671   0.233211699
O        0.984905810   0.071931838   0.982421732
O        0.118388209   0.215601270   0.766788311
O        0.515094139   0.928068726   0.482421373
O        0.381612626   0.784398575   0.266788288
H        0.573095609   0.420560893   0.743263495
H        0.488200035   0.529041197   0.558052801
H        0.686209737   0.298750435   0.564948311
H        0.926906110   0.579438775   0.243264922
H        0.011795109   0.470954980   0.058055699
H        0.813786630   0.701239885   0.064945878
H        0.426904965   0.920560984   0.756736055
H        0.511798402   0.029042319   0.941946298
H        0.313789037   0.798753614   0.935052430
H        0.073093070   0.079438641   0.256734161
H        0.988207313   0.970954097   0.441942723
H        0.186216744   0.201234758   0.435055363
  new positions in cart coord (alat unit)
C        0.646168311   0.543596308   1.037419658
C        0.880253442   0.677653804   0.205899724
C        0.371446129   1.154225958   1.457147012
C        0.137360427   0.067023207   0.625621177
N        0.876030547   0.716329069   1.041085204
N        0.650390777   0.504926659   0.209563061
N        0.141583705   0.105701229   1.453482128
N        0.367223361   1.115554322   0.621959275
O        0.015360028   0.698475141   0.860755699
O        0.897140537   0.873932174   1.219364002
O        0.493447080   0.522781137   0.029233725
O        0.629280128   0.347323523   0.387841547
O        1.002254150   0.087847224   1.633811492
O        0.120473552   0.263304302   1.275203413
O        0.524167152   1.133409246   0.802288440
O        0.388334459   0.957951246   0.443680929
H        0.583190257   0.513612423   1.236080599
H        0.496799316   0.646094604   0.928066896
H        0.698296787   0.364850707   0.939534438
H        0.943232832   0.707642941   0.404560521
H        0.012002891   0.575156452   0.096549243
H        0.828120844   0.856393232   0.108007940
H        0.434424605   1.124240376   1.258486078
H        0.520813340   0.035468137   1.566499018
H        0.319316234   0.975482433   1.555034215
H        0.074380555   0.097014902   0.426960446
H        1.005613826   1.185783264   0.734970636
H        0.189496821   0.245759111   0.723516619

     Ekin =     0.00635835 Ryd   T =   24.7 K  Etot =  -393.59248943

     second order charge density extrapolation
  NEW K-POINTS
   0.2456727   0.2047073   0.1503267   0.5000000
   0.2456727   0.2047073  -0.1503267   0.5000000
   0.2456727  -0.2047073   0.1503267   0.5000000
   0.2456727  -0.2047073  -0.1503267   0.5000000

     extrapolated charge   96.30823, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    617.81 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    619.44 secs

     total energy              =  -393.59450486 ryd
     estimated scf accuracy    <     0.00328949 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.43E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    622.00 secs

     total energy              =  -393.59874420 ryd
     estimated scf accuracy    <     0.01032913 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.43E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    623.64 secs

     total energy              =  -393.59948580 ryd
     estimated scf accuracy    <     0.00130393 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.36E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    624.84 secs

     total energy              =  -393.59937080 ryd
     estimated scf accuracy    <     0.00093100 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.70E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    626.03 secs

     total energy              =  -393.59912537 ryd
     estimated scf accuracy    <     0.00057073 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.95E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    627.66 secs

     total energy              =  -393.59920500 ryd
     estimated scf accuracy    <     0.00002621 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.73E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    629.78 secs

     total energy              =  -393.59922302 ryd
     estimated scf accuracy    <     0.00002047 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.13E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    630.98 secs

     total energy              =  -393.59921341 ryd
     estimated scf accuracy    <     0.00001787 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.86E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    632.61 secs

     total energy              =  -393.59921660 ryd
     estimated scf accuracy    <     0.00000042 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.42E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    634.42 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <     0.00000015 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.52E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    635.88 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.38E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    637.50 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    638.94 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <        2.4E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is    640.97 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <        3.1E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    642.51 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <        8.2E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.56E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    644.37 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <        5.6E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.85E-14,  avg # of iterations =  3.5

     total cpu time spent up to now is    646.44 secs

     total energy              =  -393.59921667 ryd
     estimated scf accuracy    <        2.7E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.85E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    648.11 secs

     End of self-consistent calculation

!    total energy              =  -393.59921667 ryd
     estimated scf accuracy    <        4.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00292165    0.00240750    0.00301203
     atom   2 type  1   force =    -0.00294142   -0.00238533    0.00302244
     atom   3 type  1   force =    -0.00292821    0.00240071   -0.00301611
     atom   4 type  1   force =     0.00295606   -0.00237143   -0.00302714
     atom   5 type  3   force =    -0.00089466   -0.00116937   -0.00052318
     atom   6 type  3   force =     0.00089009    0.00115584   -0.00051504
     atom   7 type  3   force =     0.00089366   -0.00116502    0.00052037
     atom   8 type  3   force =    -0.00088863    0.00114814    0.00050969
     atom   9 type  4   force =    -0.00147001   -0.00038450   -0.00008186
     atom  10 type  4   force =     0.00051457   -0.00203347   -0.00158490
     atom  11 type  4   force =     0.00147102    0.00038666   -0.00008281
     atom  12 type  4   force =    -0.00051878    0.00202844   -0.00158102
     atom  13 type  4   force =     0.00147004   -0.00038525    0.00008259
     atom  14 type  4   force =    -0.00051599   -0.00203173    0.00158337
     atom  15 type  4   force =    -0.00147168    0.00038773    0.00008345
     atom  16 type  4   force =     0.00052106    0.00202551    0.00157863
     atom  17 type  2   force =     0.00120445    0.00090103   -0.00084773
     atom  18 type  2   force =     0.00063536    0.00059763    0.00034954
     atom  19 type  2   force =     0.00008361    0.00051636    0.00021156
     atom  20 type  2   force =    -0.00120935   -0.00090242   -0.00085441
     atom  21 type  2   force =    -0.00060883   -0.00061458    0.00033312
     atom  22 type  2   force =    -0.00007769   -0.00050351    0.00021204
     atom  23 type  2   force =    -0.00120607    0.00090153    0.00085002
     atom  24 type  2   force =    -0.00062661    0.00060340   -0.00034414
     atom  25 type  2   force =    -0.00008176    0.00051163   -0.00021146
     atom  26 type  2   force =     0.00121183   -0.00090258    0.00085764
     atom  27 type  2   force =     0.00059312   -0.00062529   -0.00032301
     atom  28 type  2   force =     0.00007319   -0.00049765   -0.00021366

     Total force =     0.012530     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    4.46
   0.00001612   0.00000000  -0.00000006          2.37      0.00     -0.01
   0.00000000   0.00003544   0.00000000          0.00      5.21      0.00
  -0.00000006   0.00000000   0.00003938         -0.01      0.00      5.79


     Entering Dynamics;  it =    19   time =  0.02614 pico-seconds

  new lattice vectors (alat unit) :
   1.018867573   0.000000032  -0.000000034
   0.000000039   1.222680666   0.000000017
  -0.000000055   0.000000023   1.664470430
  new unit-cell volume =   1948.2904 (a.u.)^3
  new positions in cryst coord
C        0.635183526   0.445245967   0.623936500
C        0.864815201   0.554750584   0.123938628
C        0.364816098   0.945247071   0.876062831
C        0.135185548   0.054749167   0.376060192
N        0.860788536   0.586466628   0.625982303
N        0.639211762   0.413533101   0.125982687
N        0.139211600   0.086466735   0.874017574
N        0.360787857   0.913532804   0.374017058
O        0.014655546   0.571831108   0.517562933
O        0.881682839   0.715369818   0.733078416
O        0.485344263   0.428169808   0.017563016
O        0.618315783   0.284629965   0.233078514
O        0.985344311   0.071830825   0.982437095
O        0.118316743   0.215369861   0.766921543
O        0.514655784   0.928170238   0.482436922
O        0.381684958   0.784629781   0.266921412
H        0.573360227   0.420724811   0.743141093
H        0.488456705   0.529275324   0.558137276
H        0.686292704   0.299151647   0.565070943
H        0.926643705   0.579276720   0.243142931
H        0.011556351   0.470719795   0.058133646
H        0.813708580   0.700842045   0.065071137
H        0.426641112   0.920724271   0.756858320
H        0.511547635   0.029276947   0.941863972
H        0.313707496   0.799153697   0.934928982
H        0.073354307   0.079277664   0.256855899
H        0.988435101   0.970718712   0.441868853
H        0.186290526   0.200839056   0.434928182
  new positions in cart coord (alat unit)
C        0.647167880   0.544393671   1.038523841
C        0.881132180   0.678282844   0.206292162
C        0.371699281   1.155735351   1.458180682
C        0.137736153   0.066940761   0.625941065
N        0.877029515   0.717061450   1.041929014
N        0.651272146   0.505618951   0.209694443
N        0.141838140   0.105721230   1.454776404
N        0.367595063   1.116958917   0.622540337
O        0.014932054   0.699166853   0.861468207
O        0.898318042   0.874668891   1.220187329
O        0.494501547   0.523514963   0.029233112
O        0.629981900   0.348011580   0.387952279
O        1.003935316   0.087826215   1.635237462
O        0.120549059   0.263328587   1.276518231
O        0.524366100   1.134855833   0.803001989
O        0.388886442   0.959351682   0.444282799
H        0.584178119   0.514412128   1.236936362
H        0.497672687   0.647134735   0.929002984
H        0.699241362   0.365766970   0.940543858
H        0.944127232   0.708270481   0.404704197
H        0.011774406   0.575539994   0.096761743
H        0.829061310   0.856906046   0.108308968
H        0.434690788   1.125751797   1.259768295
H        0.521199247   0.035796396   1.567704714
H        0.319626375   0.977109807   1.556161648
H        0.074738313   0.096931275   0.427529048
H        1.007084486   1.186879044   0.735477623
H        0.189805360   0.245562047   0.723925096

     Ekin =     0.00656110 Ryd   T =   24.6 K  Etot =  -393.59265557

     second order charge density extrapolation
  NEW K-POINTS
   0.2453705   0.2044688   0.1501979   0.5000000
   0.2453704   0.2044688  -0.1501979   0.5000000
   0.2453705  -0.2044688   0.1501979   0.5000000
   0.2453705  -0.2044688  -0.1501979   0.5000000

     extrapolated charge   96.31327, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    653.50 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    655.14 secs

     total energy              =  -393.59475844 ryd
     estimated scf accuracy    <     0.00329585 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.43E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    657.70 secs

     total energy              =  -393.59911806 ryd
     estimated scf accuracy    <     0.01042900 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.43E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    659.32 secs

     total energy              =  -393.59979061 ryd
     estimated scf accuracy    <     0.00135762 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.41E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    660.52 secs

     total energy              =  -393.59967069 ryd
     estimated scf accuracy    <     0.00084405 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.79E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    661.72 secs

     total energy              =  -393.59949714 ryd
     estimated scf accuracy    <     0.00046225 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.82E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    663.47 secs

     total energy              =  -393.59955162 ryd
     estimated scf accuracy    <     0.00002994 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.12E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    665.53 secs

     total energy              =  -393.59956322 ryd
     estimated scf accuracy    <     0.00000668 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.96E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    666.86 secs

     total energy              =  -393.59956295 ryd
     estimated scf accuracy    <     0.00000269 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    668.17 secs

     total energy              =  -393.59956273 ryd
     estimated scf accuracy    <     0.00000105 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.10E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    669.67 secs

     total energy              =  -393.59956274 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.56E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    671.20 secs

     total energy              =  -393.59956275 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.83E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    672.88 secs

     total energy              =  -393.59956276 ryd
     estimated scf accuracy    <        6.1E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.33E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    674.42 secs

     total energy              =  -393.59956276 ryd
     estimated scf accuracy    <        2.1E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.23E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    676.39 secs

     total energy              =  -393.59956276 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.25E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    678.19 secs

     total energy              =  -393.59956276 ryd
     estimated scf accuracy    <        5.1E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.32E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    679.89 secs

     total energy              =  -393.59956276 ryd
     estimated scf accuracy    <        7.4E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.72E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    681.72 secs

     End of self-consistent calculation

!    total energy              =  -393.59956276 ryd
     estimated scf accuracy    <        8.2E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00186978    0.00381892    0.00043596
     atom   2 type  1   force =    -0.00178302   -0.00385716    0.00039062
     atom   3 type  1   force =    -0.00184145    0.00383157   -0.00042090
     atom   4 type  1   force =     0.00173049   -0.00388303   -0.00036645
     atom   5 type  3   force =    -0.00075456   -0.00102776   -0.00018073
     atom   6 type  3   force =     0.00074945    0.00102037   -0.00018146
     atom   7 type  3   force =     0.00075241   -0.00102484    0.00018084
     atom   8 type  3   force =    -0.00074627    0.00101787    0.00018439
     atom   9 type  4   force =    -0.00127404   -0.00035384   -0.00022766
     atom  10 type  4   force =     0.00057019   -0.00185239   -0.00144681
     atom  11 type  4   force =     0.00128023    0.00035368   -0.00022394
     atom  12 type  4   force =    -0.00057220    0.00184818   -0.00144333
     atom  13 type  4   force =     0.00127698   -0.00035353    0.00022533
     atom  14 type  4   force =    -0.00057109   -0.00185103    0.00144587
     atom  15 type  4   force =    -0.00128459    0.00035334    0.00022090
     atom  16 type  4   force =     0.00057270    0.00184592    0.00144127
     atom  17 type  2   force =     0.00085703    0.00076288    0.00065487
     atom  18 type  2   force =     0.00182536   -0.00037453    0.00127608
     atom  19 type  2   force =     0.00009279    0.00003108   -0.00001668
     atom  20 type  2   force =    -0.00086492   -0.00077041    0.00064320
     atom  21 type  2   force =    -0.00190005    0.00041721    0.00133099
     atom  22 type  2   force =    -0.00009654   -0.00001637   -0.00002250
     atom  23 type  2   force =    -0.00085970    0.00076544   -0.00065084
     atom  24 type  2   force =    -0.00185017   -0.00038885   -0.00129427
     atom  25 type  2   force =    -0.00009379    0.00002649    0.00001855
     atom  26 type  2   force =     0.00086922   -0.00077498   -0.00063613
     atom  27 type  2   force =     0.00194531    0.00044176   -0.00136419
     atom  28 type  2   force =     0.00010048   -0.00000600    0.00002706

     Total force =     0.011785     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    4.37
   0.00001201  -0.00000003   0.00000007          1.77      0.00      0.01
  -0.00000003   0.00003422   0.00000001          0.00      5.03      0.00
   0.00000007   0.00000001   0.00004292          0.01      0.00      6.31


     Entering Dynamics;  it =    20   time =  0.02759 pico-seconds

  new lattice vectors (alat unit) :
   1.020134601   0.000000004  -0.000000007
   0.000000004   1.224136332   0.000000024
  -0.000000012   0.000000033   1.665924014
  new unit-cell volume =   1954.7412 (a.u.)^3
  new positions in cryst coord
C        0.635303961   0.445459486   0.623950438
C        0.864702805   0.554538533   0.123950392
C        0.364698295   0.945460155   0.876049620
C        0.135293021   0.054538173   0.376049592
N        0.860705284   0.586371726   0.625970684
N        0.639294936   0.413627907   0.125970930
N        0.139294820   0.086371854   0.874029236
N        0.360704812   0.913627666   0.374029069
O        0.014222077   0.571729905   0.517509467
O        0.881771205   0.715132689   0.732940136
O        0.485778633   0.428270524   0.017510668
O        0.618226978   0.284866961   0.232940328
O        0.985778314   0.071729902   0.982489900
O        0.118228202   0.215132792   0.767059801
O        0.514220724   0.928270564   0.482488395
O        0.381773911   0.784866726   0.267059541
H        0.573552082   0.420869726   0.743249946
H        0.488824606   0.529201030   0.558295951
H        0.686430933   0.299169557   0.565049740
H        0.926449108   0.579129623   0.243250462
H        0.011201332   0.470796319   0.058287069
H        0.813657982   0.700846602   0.065060246
H        0.426448313   0.920869939   0.756749916
H        0.511184056   0.029201817   0.941707060
H        0.313596601   0.799161936   0.934947685
H        0.073550504   0.079129193   0.256749162
H        0.988782582   0.970796130   0.441718524
H        0.186295770   0.200845997   0.434931532
  new positions in cart coord (alat unit)
C        0.648095548   0.545303164   1.039454024
C        0.882113252   0.678830772   0.206491941
C        0.372041343   1.157372155   1.459432120
C        0.138017088   0.066762172   0.626470046
N        0.878035236   0.717798957   1.042819602
N        0.652166885   0.506336955   0.209858003
N        0.142099456   0.105730953   1.456066294
N        0.367967459   1.118404833   0.623104028
O        0.014508429   0.699875366   0.862131462
O        0.899525311   0.875419933   1.221022585
O        0.495559594   0.524261510   0.029171449
O        0.630674730   0.348716006   0.388060888
O        1.005626556   0.087807215   1.636753512
O        0.120608672   0.263351892   1.277863346
O        0.524574352   1.136329741   0.803789022
O        0.389460776   0.960783885   0.444900919
H        0.585100318   0.515201949   1.238197939
H        0.498666890   0.647814227   0.930078641
H        0.700251941   0.366224345   0.941329933
H        0.945102791   0.708933624   0.405236793
H        0.011426867   0.576318881   0.097101838
H        0.830040664   0.857931794   0.108385437
H        0.435034675   1.127270375   1.260687876
H        0.521476532   0.035747038   1.568812402
H        0.319910735   0.978283192   1.557551817
H        0.075031411   0.096864929   0.427724595
H        1.008691324   1.188386832   0.735869512
H        0.190046756   0.245862897   0.724562887

     Ekin =     0.00677399 Ryd   T =   24.6 K  Etot =  -393.59278877

     second order charge density extrapolation
  NEW K-POINTS
   0.2450657   0.2042256   0.1500669   0.5000000
   0.2450657   0.2042256  -0.1500669   0.5000000
   0.2450657  -0.2042256   0.1500669   0.5000000
   0.2450657  -0.2042256  -0.1500669   0.5000000

     extrapolated charge   96.31834, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    687.13 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    688.77 secs

     total energy              =  -393.59478320 ryd
     estimated scf accuracy    <     0.00358277 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.73E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    691.10 secs

     total energy              =  -393.59938681 ryd
     estimated scf accuracy    <     0.01070531 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.73E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    692.73 secs

     total energy              =  -393.59994616 ryd
     estimated scf accuracy    <     0.00136235 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    693.93 secs

     total energy              =  -393.59986404 ryd
     estimated scf accuracy    <     0.00053964 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.62E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    695.27 secs

     total energy              =  -393.59989976 ryd
     estimated scf accuracy    <     0.00017405 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.81E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    696.68 secs

     total energy              =  -393.59991299 ryd
     estimated scf accuracy    <     0.00014416 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    697.88 secs

     total energy              =  -393.59986601 ryd
     estimated scf accuracy    <     0.00015313 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    699.08 secs

     total energy              =  -393.59985058 ryd
     estimated scf accuracy    <     0.00004189 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.36E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    700.91 secs

     total energy              =  -393.59986160 ryd
     estimated scf accuracy    <     0.00000132 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    702.73 secs

     total energy              =  -393.59986149 ryd
     estimated scf accuracy    <     0.00000136 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.37E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    704.11 secs

     total energy              =  -393.59986145 ryd
     estimated scf accuracy    <     0.00000037 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.84E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    706.27 secs

     total energy              =  -393.59986156 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.08E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    707.71 secs

     total energy              =  -393.59986153 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.62E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    710.20 secs

     total energy              =  -393.59986150 ryd
     estimated scf accuracy    <     0.00000027 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.62E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    712.58 secs

     total energy              =  -393.59986155 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.12E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    714.48 secs

     total energy              =  -393.59986156 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.05E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    716.11 secs

     total energy              =  -393.59986156 ryd
     estimated scf accuracy    <        2.1E-09 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.20E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    717.76 secs

     total energy              =  -393.59986156 ryd
     estimated scf accuracy    <        6.1E-11 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.38E-14,  avg # of iterations =  3.5

     total cpu time spent up to now is    720.01 secs

     total energy              =  -393.59986156 ryd
     estimated scf accuracy    <        2.1E-11 ryd

     iteration # 20     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.18E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is    721.67 secs

     End of self-consistent calculation

!    total energy              =  -393.59986156 ryd
     estimated scf accuracy    <        1.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00289070   -0.00006916    0.00192481
     atom   2 type  1   force =    -0.00272481   -0.00003581    0.00191072
     atom   3 type  1   force =    -0.00284195   -0.00005337   -0.00191041
     atom   4 type  1   force =     0.00261778   -0.00016184   -0.00192853
     atom   5 type  3   force =    -0.00034298   -0.00073911   -0.00104471
     atom   6 type  3   force =     0.00036384    0.00078695   -0.00106602
     atom   7 type  3   force =     0.00035121   -0.00075479    0.00105003
     atom   8 type  3   force =    -0.00038156    0.00080801    0.00106923
     atom   9 type  4   force =    -0.00144207   -0.00027196    0.00034104
     atom  10 type  4   force =     0.00062597   -0.00184183   -0.00126192
     atom  11 type  4   force =     0.00143406    0.00027343    0.00032409
     atom  12 type  4   force =    -0.00061319    0.00185341   -0.00126265
     atom  13 type  4   force =     0.00143709   -0.00027286   -0.00033249
     atom  14 type  4   force =    -0.00062088   -0.00184487    0.00126057
     atom  15 type  4   force =    -0.00142648    0.00027687   -0.00031042
     atom  16 type  4   force =     0.00060550    0.00186006    0.00126467
     atom  17 type  2   force =     0.00148638    0.00106854   -0.00136130
     atom  18 type  2   force =     0.00086910    0.00044470    0.00048709
     atom  19 type  2   force =    -0.00070518    0.00263463    0.00142120
     atom  20 type  2   force =    -0.00147435   -0.00109391   -0.00135463
     atom  21 type  2   force =    -0.00097221   -0.00040738    0.00057864
     atom  22 type  2   force =     0.00060336   -0.00260322    0.00137492
     atom  23 type  2   force =    -0.00148247    0.00107704    0.00135911
     atom  24 type  2   force =    -0.00090352    0.00043175   -0.00051699
     atom  25 type  2   force =     0.00067817    0.00264388   -0.00141642
     atom  26 type  2   force =     0.00146665   -0.00110752    0.00134974
     atom  27 type  2   force =     0.00103510   -0.00038368   -0.00063425
     atom  28 type  2   force =    -0.00053324   -0.00251797   -0.00131512

     Total force =     0.012085     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    3.29
   0.00001108   0.00000007   0.00000032          1.63      0.01      0.05
   0.00000007   0.00002502   0.00000005          0.01      3.68      0.01
   0.00000032   0.00000005   0.00003097          0.05      0.01      4.56


     Entering Dynamics;  it =    21   time =  0.02904 pico-seconds

  new lattice vectors (alat unit) :
   1.021414235   0.000000023   0.000000226
   0.000000028   1.225614649   0.000000067
   0.000000371   0.000000092   1.667397903
  new unit-cell volume =   1961.2904 (a.u.)^3
  new positions in cryst coord
C        0.635411013   0.445450523   0.623995249
C        0.864599964   0.554544191   0.123995771
C        0.364593492   0.945451704   0.876005316
C        0.135396579   0.054539608   0.376001579
N        0.860680145   0.586324288   0.625917946
N        0.639321462   0.413678007   0.125917797
N        0.139320592   0.086323427   0.874082138
N        0.360676707   0.913679421   0.374082577
O        0.013828946   0.571671877   0.517579393
O        0.881875584   0.714877683   0.732810594
O        0.486176160   0.428330044   0.017578443
O        0.618125211   0.285122934   0.232811084
O        0.986173710   0.071671028   0.982420991
O        0.118124766   0.214877386   0.767189170
O        0.513819860   0.928331935   0.482422396
O        0.381874095   0.785123153   0.267188739
H        0.573753405   0.420988243   0.743121896
H        0.489197533   0.529380865   0.558421615
H        0.686366849   0.299363192   0.565126866
H        0.926245749   0.579005721   0.243120904
H        0.010808595   0.470640182   0.058428489
H        0.813714046   0.700651061   0.065136452
H        0.426246260   0.920990261   0.756878489
H        0.510803415   0.029373540   0.941575810
H        0.313658089   0.799355798   0.934871014
H        0.073755024   0.079002184   0.256879551
H        0.989184402   0.970653971   0.441569163
H        0.186243985   0.200648529   0.434855452
  new positions in cart coord (alat unit)
C        0.649018097   0.545950759   1.040448542
C        0.883114771   0.679657515   0.206750521
C        0.372401334   1.158759547   1.460649573
C        0.138296134   0.066844580   0.626944279
N        0.879111200   0.718607714   1.043654504
N        0.653012100   0.507009852   0.209955242
N        0.142304362   0.105799340   1.457442761
N        0.368400487   1.119818926   0.623744647
O        0.014125290   0.700649475   0.863010836
O        0.900760566   0.876164649   1.221887095
O        0.496587268   0.524967590   0.029310398
O        0.631361983   0.349450881   0.388188872
O        1.007292232   0.087841175   1.638086929
O        0.120654608   0.263356946   1.279209654
O        0.524823124   1.137777275   0.804390271
O        0.390051758   0.962258472   0.445510082
H        0.586040183   0.515969440   1.239080049
H        0.499673546   0.648817005   0.931111177
H        0.701065088   0.366903982   0.942291526
H        0.946080699   0.709637937   0.405379534
H        0.011040087   0.576823508   0.097423575
H        0.831139153   0.858728229   0.108608614
H        0.435374304   1.128779236   1.262017764
H        0.521742229   0.036000739   1.569981649
H        0.320375205   0.979702270   1.558802093
H        0.075334528   0.096826259   0.428320447
H        1.010367219   1.189647790   0.736271785
H        0.190232424   0.245917822   0.725077124

     Ekin =     0.00684852 Ryd   T =   24.6 K  Etot =  -393.59301304

     second order charge density extrapolation
  NEW K-POINTS
   0.2447586   0.2039793   0.1499342   0.5000000
   0.2447587   0.2039793  -0.1499343   0.5000000
   0.2447587  -0.2039793   0.1499342   0.5000000
   0.2447587  -0.2039793  -0.1499343   0.5000000

     extrapolated charge   96.32127, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    727.10 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    728.75 secs

     total energy              =  -393.59512809 ryd
     estimated scf accuracy    <     0.00343087 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.57E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    731.32 secs

     total energy              =  -393.59968512 ryd
     estimated scf accuracy    <     0.01097052 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.57E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    732.96 secs

     total energy              =  -393.60040577 ryd
     estimated scf accuracy    <     0.00143253 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.49E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    734.18 secs

     total energy              =  -393.60026229 ryd
     estimated scf accuracy    <     0.00092642 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.65E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    735.40 secs

     total energy              =  -393.60006025 ryd
     estimated scf accuracy    <     0.00048958 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.10E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    737.24 secs

     total energy              =  -393.60014512 ryd
     estimated scf accuracy    <     0.00001675 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.75E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    739.34 secs

     total energy              =  -393.60015412 ryd
     estimated scf accuracy    <     0.00002083 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.75E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is    740.56 secs

     total energy              =  -393.60014822 ryd
     estimated scf accuracy    <     0.00001211 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.26E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    742.21 secs

     total energy              =  -393.60015025 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.61E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    744.65 secs

     total energy              =  -393.60015032 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.21E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    746.64 secs

     total energy              =  -393.60015032 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.98E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    748.31 secs

     total energy              =  -393.60015032 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.10E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    749.82 secs

     total energy              =  -393.60015032 ryd
     estimated scf accuracy    <        3.7E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.82E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    751.68 secs

     total energy              =  -393.60015032 ryd
     estimated scf accuracy    <        5.4E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.64E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    753.72 secs

     total energy              =  -393.60015032 ryd
     estimated scf accuracy    <        2.6E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.71E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    755.46 secs

     total energy              =  -393.60015032 ryd
     estimated scf accuracy    <        8.6E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.01E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    757.20 secs

     End of self-consistent calculation

!    total energy              =  -393.60015032 ryd
     estimated scf accuracy    <        7.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00301090    0.00141665    0.00088738
     atom   2 type  1   force =    -0.00306554   -0.00133852    0.00096755
     atom   3 type  1   force =    -0.00304557    0.00137129   -0.00092039
     atom   4 type  1   force =     0.00305167   -0.00134803   -0.00099098
     atom   5 type  3   force =    -0.00141889   -0.00142061    0.00017252
     atom   6 type  3   force =     0.00144498    0.00142872    0.00015969
     atom   7 type  3   force =     0.00143153   -0.00142441   -0.00016998
     atom   8 type  3   force =    -0.00145251    0.00141844   -0.00016438
     atom   9 type  4   force =    -0.00036060   -0.00038928   -0.00102615
     atom  10 type  4   force =     0.00043096   -0.00160590   -0.00096394
     atom  11 type  4   force =     0.00035250    0.00039054   -0.00102909
     atom  12 type  4   force =    -0.00042809    0.00163295   -0.00098393
     atom  13 type  4   force =     0.00035343   -0.00038835    0.00102941
     atom  14 type  4   force =    -0.00042926   -0.00161637    0.00097113
     atom  15 type  4   force =    -0.00034834    0.00039139    0.00103131
     atom  16 type  4   force =     0.00042917    0.00164723    0.00099824
     atom  17 type  2   force =     0.00134067    0.00092998   -0.00051231
     atom  18 type  2   force =     0.00115008   -0.00007690    0.00069675
     atom  19 type  2   force =    -0.00060154    0.00247615    0.00125913
     atom  20 type  2   force =    -0.00132259   -0.00093982   -0.00046965
     atom  21 type  2   force =    -0.00105292   -0.00003759    0.00063030
     atom  22 type  2   force =     0.00051846   -0.00246649    0.00123793
     atom  23 type  2   force =    -0.00133499    0.00093268    0.00050288
     atom  24 type  2   force =    -0.00110845   -0.00003419   -0.00066695
     atom  25 type  2   force =     0.00058061    0.00249085   -0.00126123
     atom  26 type  2   force =     0.00130990   -0.00094621    0.00042960
     atom  27 type  2   force =     0.00102414   -0.00008991   -0.00061427
     atom  28 type  2   force =    -0.00045971   -0.00240428   -0.00120056

     Total force =     0.011597     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    3.46
   0.00001061   0.00000011   0.00000005          1.56      0.02      0.01
   0.00000011   0.00002122   0.00000003          0.02      3.12      0.00
   0.00000005   0.00000003   0.00003866          0.01      0.00      5.69


     Entering Dynamics;  it =    22   time =  0.03049 pico-seconds

  new lattice vectors (alat unit) :
   1.022705872   0.000000123   0.000000493
   0.000000148   1.227112156   0.000000134
   0.000000810   0.000000183   1.668897194
  new unit-cell volume =   1967.9380 (a.u.)^3
  new positions in cryst coord
C        0.635528958   0.445499128   0.624015481
C        0.864480150   0.554498652   0.124017897
C        0.364475214   0.945498287   0.875984456
C        0.135519481   0.054492635   0.375978213
N        0.860635285   0.586287522   0.625922520
N        0.639369391   0.413716769   0.125922313
N        0.139366613   0.086285950   0.874077545
N        0.360627029   0.913719095   0.374077836
O        0.013829428   0.571670831   0.517576495
O        0.881961819   0.714602318   0.732687625
O        0.486175645   0.428331091   0.017575552
O        0.618040838   0.285398479   0.232687498
O        0.986173200   0.071669987   0.982423891
O        0.118039382   0.214601908   0.767312332
O        0.513820389   0.928332979   0.482425283
O        0.381958000   0.785398467   0.267312990
H        0.574120742   0.421200123   0.743044232
H        0.489659001   0.529346129   0.558593850
H        0.686251656   0.299762443   0.565275406
H        0.925878162   0.578788639   0.243049684
H        0.010311918   0.470632332   0.058611272
H        0.813813847   0.700251428   0.065283335
H        0.425878566   0.921203815   0.756954929
H        0.510328359   0.029352966   0.941399846
H        0.313768967   0.799756220   0.934722631
H        0.074121698   0.078782078   0.256944067
H        0.989695087   0.970622129   0.441381039
H        0.186154020   0.200252474   0.434710522
  new positions in cart coord (alat unit)
C        0.649959768   0.546677587   1.041418059
C        0.884109108   0.680432165   0.206973620
C        0.372751791   1.160232647   1.461928307
C        0.138596881   0.066868660   0.627469059
N        0.880177352   0.719440765   1.044600840
N        0.653886993   0.507676978   0.210151766
N        0.142531774   0.105882715   1.458745643
N        0.368815818   1.121235922   0.624297751
O        0.014143941   0.701504322   0.863782044
O        0.901988230   0.876897434   1.222780852
O        0.497214765   0.525610352   0.029332086
O        0.632074224   0.350216061   0.388331856
O        1.008565929   0.087947412   1.639564970
O        0.120720222   0.263340765   1.280565484
O        0.525487657   1.139168835   0.805118579
O        0.390631022   0.963772103   0.446118192
H        0.587157318   0.516859997   1.240064773
H        0.500777666   0.649567232   0.932236022
H        0.701834100   0.367842326   0.943386918
H        0.946901315   0.710238733   0.405625469
H        0.010546176   0.577518667   0.097816255
H        0.832292356   0.859287152   0.108951669
H        0.435549259   1.130420591   1.263280291
H        0.521916576   0.036019616   1.571099818
H        0.320894240   0.981390789   1.559956238
H        0.075804915   0.096674501   0.428813280
H        1.012167478   1.191062416   0.736620195
H        0.190381191   0.245732347   0.725487289

     Ekin =     0.00676037 Ryd   T =   24.6 K  Etot =  -393.59338995

     second order charge density extrapolation
  NEW K-POINTS
   0.2444495   0.2037303   0.1497994   0.5000000
   0.2444496   0.2037303  -0.1497997   0.5000000
   0.2444495  -0.2037304   0.1497994   0.5000000
   0.2444497  -0.2037304  -0.1497996   0.5000000

     extrapolated charge   96.32407, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    762.76 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    764.53 secs

     total energy              =  -393.59499933 ryd
     estimated scf accuracy    <     0.00383776 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.00E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    767.18 secs

     total energy              =  -393.59985077 ryd
     estimated scf accuracy    <     0.01208808 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    768.88 secs

     total energy              =  -393.60075432 ryd
     estimated scf accuracy    <     0.00148045 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.54E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    770.10 secs

     total energy              =  -393.60059335 ryd
     estimated scf accuracy    <     0.00109771 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    771.32 secs

     total energy              =  -393.60028027 ryd
     estimated scf accuracy    <     0.00061631 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.42E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    773.14 secs

     total energy              =  -393.60042729 ryd
     estimated scf accuracy    <     0.00000866 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.02E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    775.50 secs

     total energy              =  -393.60043135 ryd
     estimated scf accuracy    <     0.00001494 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.02E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is    776.72 secs

     total energy              =  -393.60042626 ryd
     estimated scf accuracy    <     0.00001154 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.02E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    778.36 secs

     total energy              =  -393.60042729 ryd
     estimated scf accuracy    <     0.00000109 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    779.72 secs

     total energy              =  -393.60042718 ryd
     estimated scf accuracy    <     0.00000042 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.33E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    781.54 secs

     total energy              =  -393.60042724 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.37E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    782.89 secs

     total energy              =  -393.60042723 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.85E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    784.71 secs

     total energy              =  -393.60042724 ryd
     estimated scf accuracy    <        4.0E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.19E-12,  avg # of iterations =  2.2

     total cpu time spent up to now is    786.19 secs

     total energy              =  -393.60042724 ryd
     estimated scf accuracy    <        9.4E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.76E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    788.12 secs

     total energy              =  -393.60042724 ryd
     estimated scf accuracy    <        2.8E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.95E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    789.91 secs

     total energy              =  -393.60042724 ryd
     estimated scf accuracy    <        5.1E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.31E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is    791.71 secs

     total energy              =  -393.60042724 ryd
     estimated scf accuracy    <        1.1E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.10E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is    793.65 secs

     End of self-consistent calculation

!    total energy              =  -393.60042724 ryd
     estimated scf accuracy    <        1.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00401511    0.00307244    0.00179056
     atom   2 type  1   force =    -0.00410451   -0.00302122    0.00190932
     atom   3 type  1   force =    -0.00406755    0.00305279   -0.00183648
     atom   4 type  1   force =     0.00407763   -0.00299357   -0.00195557
     atom   5 type  3   force =     0.00067510   -0.00215067   -0.00242373
     atom   6 type  3   force =    -0.00073087    0.00215247   -0.00241704
     atom   7 type  3   force =    -0.00068997   -0.00215498    0.00241992
     atom   8 type  3   force =     0.00077145    0.00213316    0.00240878
     atom   9 type  4   force =    -0.00273732   -0.00045049    0.00114799
     atom  10 type  4   force =     0.00025059   -0.00124480   -0.00042011
     atom  11 type  4   force =     0.00275205    0.00045463    0.00115774
     atom  12 type  4   force =    -0.00024100    0.00127057   -0.00044389
     atom  13 type  4   force =     0.00273803   -0.00045014   -0.00114959
     atom  14 type  4   force =    -0.00024612   -0.00125508    0.00042961
     atom  15 type  4   force =    -0.00275874    0.00045680   -0.00116189
     atom  16 type  4   force =     0.00023973    0.00127937    0.00045421
     atom  17 type  2   force =     0.00116562    0.00078571   -0.00007098
     atom  18 type  2   force =     0.00025687    0.00049803    0.00009212
     atom  19 type  2   force =    -0.00001127    0.00088778    0.00039902
     atom  20 type  2   force =    -0.00115788   -0.00078873   -0.00007210
     atom  21 type  2   force =    -0.00010458   -0.00056855   -0.00000167
     atom  22 type  2   force =    -0.00003179   -0.00089662    0.00038065
     atom  23 type  2   force =    -0.00115946    0.00078374    0.00006456
     atom  24 type  2   force =    -0.00019057    0.00052832   -0.00004981
     atom  25 type  2   force =    -0.00000062    0.00089445   -0.00039463
     atom  26 type  2   force =     0.00116373   -0.00079859    0.00009236
     atom  27 type  2   force =     0.00006956   -0.00058707    0.00001872
     atom  28 type  2   force =     0.00005679   -0.00088973   -0.00036807

     Total force =     0.014753     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    3.11
   0.00000268   0.00000005  -0.00000012          0.39      0.01     -0.02
   0.00000005   0.00002541   0.00000003          0.01      3.74      0.00
  -0.00000012   0.00000003   0.00003536         -0.02      0.00      5.20


     Entering Dynamics;  it =    23   time =  0.03194 pico-seconds

  new lattice vectors (alat unit) :
   1.024000549   0.000000269   0.000000299
   0.000000324   1.228632693   0.000000220
   0.000000491   0.000000300   1.670419738
  new unit-cell volume =   1974.6707 (a.u.)^3
  new positions in cryst coord
C        0.635660050   0.445584017   0.624051890
C        0.864347141   0.554415721   0.124056405
C        0.364343701   0.945581872   0.875947486
C        0.135654887   0.054408467   0.375937797
N        0.860644771   0.586268751   0.625905548
N        0.639359210   0.413735591   0.125905357
N        0.139356916   0.086267088   0.874094536
N        0.360637493   0.913737310   0.374094377
O        0.013814818   0.571669111   0.517580976
O        0.882032793   0.714295856   0.732614774
O        0.486190321   0.428332825   0.017580060
O        0.617974262   0.285705295   0.232611554
O        0.986187788   0.071668272   0.982419412
O        0.117970378   0.214295271   0.767386453
O        0.513805683   0.928334721   0.482420763
O        0.382023687   0.785705223   0.267390292
H        0.574608809   0.421473972   0.743030789
H        0.489757955   0.529547288   0.558612484
H        0.686255771   0.300242706   0.565433126
H        0.925389276   0.578511635   0.243035310
H        0.010306150   0.470514635   0.058603889
H        0.813781316   0.699771756   0.065431508
H        0.425390617   0.921478296   0.756966824
H        0.510279275   0.029519612   0.941396241
H        0.313756905   0.800238000   0.934567532
H        0.074611626   0.078502558   0.256964338
H        0.989691254   0.970512404   0.441390552
H        0.186202587   0.199778750   0.434568195
  new positions in cart coord (alat unit)
C        0.650916691   0.547459449   1.042428883
C        0.885092187   0.681173550   0.207226648
C        0.373088886   1.161773163   1.463200288
C        0.138910882   0.066848171   0.627973969
N        0.881301216   0.720309373   1.045525367
N        0.654704378   0.508329283   0.210315075
N        0.142702016   0.105990864   1.460104826
N        0.369293470   1.122647741   0.624894941
O        0.014146821   0.702371519   0.864577608
O        0.903202656   0.877607699   1.223774599
O        0.497859303   0.526263849   0.029366318
O        0.632806191   0.351027102   0.388559178
O        1.009857342   0.088054543   1.641053087
O        0.120802179   0.263290439   1.281857560
O        0.526137839   1.140582671   0.805845522
O        0.391192852   0.965343306   0.446654308
H        0.588400238   0.517837079   1.241173561
H        0.501512860   0.650619410   0.933117582
H        0.702726661   0.368888359   0.944510925
H        0.947599433   0.710778630   0.405971382
H        0.010553685   0.578089684   0.097893199
H        0.833312774   0.859762695   0.109298479
H        0.435600896   1.132158702   1.264452654
H        0.522526730   0.036269181   1.572527021
H        0.321287961   0.983198934   1.561120322
H        0.076402497   0.096450906   0.429238341
H        1.013444918   1.192403667   0.737308000
H        0.190671829   0.245454884   0.725911391

     Ekin =     0.00642506 Ryd   T =   24.6 K  Etot =  -393.59400219

     second order charge density extrapolation
  NEW K-POINTS
   0.2441404   0.2034781   0.1496629   0.5000000
   0.2441405   0.2034782  -0.1496631   0.5000000
   0.2441405  -0.2034783   0.1496629   0.5000000
   0.2441406  -0.2034783  -0.1496630   0.5000000

     extrapolated charge   96.32646, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    799.25 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    800.96 secs

     total energy              =  -393.59537093 ryd
     estimated scf accuracy    <     0.00363836 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.79E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    803.54 secs

     total energy              =  -393.60016342 ryd
     estimated scf accuracy    <     0.01127063 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.79E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    805.19 secs

     total energy              =  -393.60075124 ryd
     estimated scf accuracy    <     0.00146789 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.53E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    806.42 secs

     total energy              =  -393.60061418 ryd
     estimated scf accuracy    <     0.00062453 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.51E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    807.84 secs

     total energy              =  -393.60066012 ryd
     estimated scf accuracy    <     0.00013453 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.40E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    809.17 secs

     total energy              =  -393.60063803 ryd
     estimated scf accuracy    <     0.00009515 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.91E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    810.56 secs

     total energy              =  -393.60062870 ryd
     estimated scf accuracy    <     0.00002708 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.82E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    812.57 secs

     total energy              =  -393.60063789 ryd
     estimated scf accuracy    <     0.00000205 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.14E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    814.18 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <     0.00000048 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.96E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    815.53 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    816.96 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.72E-11,  avg # of iterations =  1.5

     total cpu time spent up to now is    818.25 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.20E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    819.68 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <        5.4E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.64E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    821.48 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <        4.0E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.22E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    823.51 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <        1.0E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    825.56 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <        4.2E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.35E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    827.48 secs

     total energy              =  -393.60063800 ryd
     estimated scf accuracy    <        1.6E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.68E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    829.16 secs

     End of self-consistent calculation

!    total energy              =  -393.60063800 ryd
     estimated scf accuracy    <        1.4E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00291646    0.00636393    0.00122199
     atom   2 type  1   force =    -0.00283718   -0.00627242    0.00109857
     atom   3 type  1   force =    -0.00283501    0.00637983   -0.00116839
     atom   4 type  1   force =     0.00282811   -0.00616683   -0.00098634
     atom   5 type  3   force =     0.00180476   -0.00275428   -0.00401210
     atom   6 type  3   force =    -0.00173764    0.00273413   -0.00407512
     atom   7 type  3   force =    -0.00176393   -0.00275004    0.00404321
     atom   8 type  3   force =     0.00176449    0.00272141    0.00408797
     atom   9 type  4   force =    -0.00450493   -0.00038909    0.00283392
     atom  10 type  4   force =     0.00033325   -0.00101169   -0.00033983
     atom  11 type  4   force =     0.00450011    0.00040249    0.00283214
     atom  12 type  4   force =    -0.00034133    0.00100838   -0.00031692
     atom  13 type  4   force =     0.00449888   -0.00039367   -0.00283241
     atom  14 type  4   force =    -0.00033671   -0.00101107    0.00032907
     atom  15 type  4   force =    -0.00450373    0.00040377   -0.00283416
     atom  16 type  4   force =     0.00034820    0.00099514    0.00030077
     atom  17 type  2   force =     0.00093818    0.00068065    0.00002066
     atom  18 type  2   force =     0.00179406   -0.00062958    0.00131925
     atom  19 type  2   force =     0.00041616   -0.00081661   -0.00052657
     atom  20 type  2   force =    -0.00092893   -0.00066313    0.00005052
     atom  21 type  2   force =    -0.00190914    0.00058933    0.00138456
     atom  22 type  2   force =    -0.00044619    0.00075907   -0.00045867
     atom  23 type  2   force =    -0.00093663    0.00067520   -0.00001634
     atom  24 type  2   force =    -0.00189314   -0.00064231   -0.00138328
     atom  25 type  2   force =    -0.00043344   -0.00081460    0.00050904
     atom  26 type  2   force =     0.00091746   -0.00065597   -0.00010649
     atom  27 type  2   force =     0.00191290    0.00058176   -0.00138571
     atom  28 type  2   force =     0.00043491    0.00067620    0.00041066

     Total force =     0.021345     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.07
  -0.00001182  -0.00000005   0.00000009         -1.74     -0.01      0.01
  -0.00000005   0.00002689  -0.00000004         -0.01      3.96     -0.01
   0.00000009  -0.00000004   0.00002725          0.01     -0.01      4.01


     Entering Dynamics;  it =    24   time =  0.03340 pico-seconds

  new lattice vectors (alat unit) :
   1.022959051   0.000000196   0.000000367
   0.000000236   1.230177733   0.000000169
   0.000000603   0.000000231   1.671960206
  new unit-cell volume =   1976.9644 (a.u.)^3
  new positions in cryst coord
C        0.635743854   0.445744373   0.624073395
C        0.864265401   0.554256655   0.124075574
C        0.364263156   0.945741433   0.875927210
C        0.135738502   0.054248197   0.375920371
N        0.860670680   0.586236890   0.625870867
N        0.639334315   0.413767270   0.125870022
N        0.139331593   0.086235232   0.874129558
N        0.360662418   0.913768444   0.374129384
O        0.013773601   0.571666330   0.517597246
O        0.882157576   0.714001429   0.732538307
O        0.486231573   0.428335720   0.017596351
O        0.617844496   0.286000590   0.232540754
O        0.986228947   0.071665453   0.982403151
O        0.117843493   0.214000264   0.767460257
O        0.513764376   0.928337626   0.482404452
O        0.382158176   0.785999763   0.267457688
H        0.575173858   0.421816858   0.743039634
H        0.489951473   0.529482076   0.558700759
H        0.686282975   0.300185727   0.565407984
H        0.924821230   0.578172866   0.243056035
H        0.010151093   0.470562892   0.058673593
H        0.813752902   0.699825733   0.065409270
H        0.424824097   0.921819742   0.756959708
H        0.510106357   0.029462268   0.941317865
H        0.313728782   0.800181038   0.934591927
H        0.075175077   0.078166073   0.256921140
H        0.989841434   0.970558893   0.441323184
H        0.186229837   0.199828131   0.434588386
  new positions in cart coord (alat unit)
C        0.650340411   0.548345071   1.043426191
C        0.884108319   0.681834393   0.207449834
C        0.372627043   1.163430327   1.464515733
C        0.138855169   0.066735038   0.628523961
N        0.880431377   0.721175882   1.046431599
N        0.654012997   0.509007437   0.210449973
N        0.142531061   0.106084892   1.461509902
N        0.368943326   1.124097750   0.625529729
O        0.014090277   0.703251312   0.865402100
O        0.902411687   0.878349002   1.224775344
O        0.497395100   0.526929164   0.029420649
O        0.632029827   0.351831733   0.388799162
O        1.008872436   0.088161666   1.642539349
O        0.120549581   0.263258560   1.283163089
O        0.525560428   1.142020489   0.806561393
O        0.390932511   0.966919543   0.447178884
H        0.588379851   0.518909991   1.242332983
H        0.501200756   0.651357286   0.934125706
H        0.702039792   0.369282063   0.945339952
H        0.946054530   0.711255624   0.406380456
H        0.010384298   0.578876007   0.098099996
H        0.832436101   0.860910209   0.109362114
H        0.434578329   1.134002379   1.265606821
H        0.521818489   0.036244144   1.573846204
H        0.320932450   0.984365173   1.562600762
H        0.076901199   0.096158237   0.429561963
H        1.012567748   1.193960235   0.737875330
H        0.190505806   0.245824255   0.726614589

     Ekin =     0.00653209 Ryd   T =   24.5 K  Etot =  -393.59410591

     second order charge density extrapolation
  NEW K-POINTS
   0.2443890   0.2032226   0.1495250   0.5000000
   0.2443891   0.2032226  -0.1495252   0.5000000
   0.2443890  -0.2032227   0.1495250   0.5000000
   0.2443892  -0.2032227  -0.1495251   0.5000000

     extrapolated charge   95.85462, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    834.59 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.20E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    837.38 secs

     total energy              =  -393.59982568 ryd
     estimated scf accuracy    <     0.00081093 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.45E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    839.74 secs

     total energy              =  -393.60075449 ryd
     estimated scf accuracy    <     0.00224659 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.45E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    841.38 secs

     total energy              =  -393.60084358 ryd
     estimated scf accuracy    <     0.00025609 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.67E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    843.03 secs

     total energy              =  -393.60087470 ryd
     estimated scf accuracy    <     0.00001413 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.47E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    844.90 secs

     total energy              =  -393.60087746 ryd
     estimated scf accuracy    <     0.00000153 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.59E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    847.00 secs

     total energy              =  -393.60087761 ryd
     estimated scf accuracy    <     0.00000111 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.16E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    848.73 secs

     total energy              =  -393.60087778 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.07E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    850.66 secs

     total energy              =  -393.60087781 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.19E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    852.38 secs

     total energy              =  -393.60087783 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.09E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    854.08 secs

     total energy              =  -393.60087783 ryd
     estimated scf accuracy    <        3.4E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.57E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    856.14 secs

     total energy              =  -393.60087783 ryd
     estimated scf accuracy    <        9.7E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.01E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    857.99 secs

     total energy              =  -393.60087783 ryd
     estimated scf accuracy    <        6.6E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.90E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    859.73 secs

     End of self-consistent calculation

!    total energy              =  -393.60087783 ryd
     estimated scf accuracy    <        3.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00417121    0.00290288    0.00080499
     atom   2 type  1   force =    -0.00384395   -0.00299426    0.00069017
     atom   3 type  1   force =    -0.00400181    0.00300798   -0.00067043
     atom   4 type  1   force =     0.00371934   -0.00290952   -0.00084173
     atom   5 type  3   force =     0.00212557   -0.00290278   -0.00376857
     atom   6 type  3   force =    -0.00206085    0.00283702   -0.00377295
     atom   7 type  3   force =    -0.00207769   -0.00287842    0.00377275
     atom   8 type  3   force =     0.00210375    0.00279175    0.00375825
     atom   9 type  4   force =    -0.00343371   -0.00003424    0.00199688
     atom  10 type  4   force =     0.00042087   -0.00073541   -0.00025272
     atom  11 type  4   force =     0.00343306    0.00004062    0.00199754
     atom  12 type  4   force =    -0.00041624    0.00079454   -0.00030505
     atom  13 type  4   force =     0.00343043   -0.00003585   -0.00199892
     atom  14 type  4   force =    -0.00041829   -0.00076506    0.00027794
     atom  15 type  4   force =    -0.00344001    0.00003813   -0.00200570
     atom  16 type  4   force =     0.00041349    0.00081710    0.00033163
     atom  17 type  2   force =     0.00024277    0.00040773    0.00003190
     atom  18 type  2   force =     0.00027068    0.00005094    0.00072563
     atom  19 type  2   force =    -0.00013595    0.00184990    0.00098691
     atom  20 type  2   force =    -0.00025748   -0.00041643   -0.00007980
     atom  21 type  2   force =    -0.00061648    0.00006872    0.00096944
     atom  22 type  2   force =     0.00009745   -0.00186686    0.00102361
     atom  23 type  2   force =    -0.00023012    0.00040459   -0.00003871
     atom  24 type  2   force =    -0.00048551   -0.00004056   -0.00087556
     atom  25 type  2   force =     0.00012011    0.00184599   -0.00099496
     atom  26 type  2   force =     0.00031840   -0.00044707    0.00028297
     atom  27 type  2   force =     0.00064498    0.00007661   -0.00099580
     atom  28 type  2   force =    -0.00009403   -0.00190805   -0.00104972

     Total force =     0.017212     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.42
   0.00000267  -0.00000008   0.00000020          0.39     -0.01      0.03
  -0.00000008   0.00001972  -0.00000003         -0.01      2.90      0.00
   0.00000020  -0.00000003   0.00002686          0.03      0.00      3.95


     Entering Dynamics;  it =    25   time =  0.03485 pico-seconds

  new lattice vectors (alat unit) :
   1.022962103   0.000000121   0.000000579
   0.000000146   1.231740870   0.000000149
   0.000000952   0.000000204   1.673518346
  new unit-cell volume =   1981.3271 (a.u.)^3
  new positions in cryst coord
C        0.635928793   0.445844038   0.624094440
C        0.864086546   0.554147962   0.124094506
C        0.364082620   0.945846975   0.875909513
C        0.135916833   0.054139321   0.375896182
N        0.860715884   0.586186161   0.625822670
N        0.639289968   0.413817378   0.125821253
N        0.139287132   0.086184635   0.874178091
N        0.360707499   0.913817503   0.374177726
O        0.013709913   0.571666121   0.517619645
O        0.882372841   0.713751166   0.732471146
O        0.486295297   0.428336022   0.017618775
O        0.617644676   0.286258938   0.232461494
O        0.986292544   0.071665222   0.982380737
O        0.117635862   0.213745263   0.767533509
O        0.513700578   0.928337885   0.482381952
O        0.382350769   0.786259323   0.267542661
H        0.575528187   0.422309365   0.743068839
H        0.490028194   0.529507999   0.558860386
H        0.686267344   0.300297315   0.565452662
H        0.924466875   0.577698409   0.242984971
H        0.010004404   0.470570893   0.058830233
H        0.813766500   0.699714013   0.065454726
H        0.424486505   0.922311960   0.756923818
H        0.509976123   0.029460440   0.941154699
H        0.313743658   0.800292388   0.934547105
H        0.075486223   0.077803806   0.257100153
H        0.989989621   0.970568262   0.441168165
H        0.186216653   0.199715316   0.434542372
  new positions in cart coord (alat unit)
C        0.650531715   0.549164528   1.044433930
C        0.883927989   0.682566824   0.207675016
C        0.372443694   1.165038599   1.465850992
C        0.139038135   0.066685708   0.629069244
N        0.880480412   0.722029684   1.047326305
N        0.653969591   0.509715880   0.210564607
N        0.142486302   0.106157333   1.462953167
N        0.368990591   1.125586487   0.626193635
O        0.014025298   0.704144633   0.866246066
O        0.902634779   0.879156739   1.225804518
O        0.497461740   0.527599047   0.029485688
O        0.631827360   0.352596956   0.389028975
O        1.008940841   0.088273304   1.644032769
O        0.120337791   0.263278947   1.284481508
O        0.525496819   1.143471876   0.807275483
O        0.391130716   0.968467844   0.447737890
H        0.588744293   0.520175926   1.243539731
H        0.501280882   0.652216818   0.935263473
H        0.702026068   0.369888675   0.946295847
H        0.945694895   0.711574903   0.406640429
H        0.010234251   0.579621415   0.098453550
H        0.832452455   0.861866460   0.109540261
H        0.434234463   1.136049543   1.266726280
H        0.521687148   0.036287882   1.575039955
H        0.320948879   0.985753071   1.563982027
H        0.077219802   0.095834190   0.430261879
H        1.012722427   1.195488806   0.738303736
H        0.190493021   0.245997629   0.727214769

     Ekin =     0.00515399 Ryd   T =   24.3 K  Etot =  -393.59572384

     second order charge density extrapolation
  NEW K-POINTS
   0.2443882   0.2029647   0.1493857   0.5000000
   0.2443884   0.2029648  -0.1493860   0.5000000
   0.2443883  -0.2029648   0.1493858   0.5000000
   0.2443884  -0.2029648  -0.1493860   0.5000000

     extrapolated charge   96.16626, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    865.14 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.89E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    867.69 secs

     total energy              =  -393.59983652 ryd
     estimated scf accuracy    <     0.00088073 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.17E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is    870.32 secs

     total energy              =  -393.60096254 ryd
     estimated scf accuracy    <     0.00280608 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.17E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    872.00 secs

     total energy              =  -393.60114965 ryd
     estimated scf accuracy    <     0.00034918 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.64E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    873.23 secs

     total energy              =  -393.60108210 ryd
     estimated scf accuracy    <     0.00021397 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.23E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    874.73 secs

     total energy              =  -393.60108247 ryd
     estimated scf accuracy    <     0.00003456 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.60E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    876.67 secs

     total energy              =  -393.60109273 ryd
     estimated scf accuracy    <     0.00000077 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.99E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    878.53 secs

     total energy              =  -393.60109277 ryd
     estimated scf accuracy    <     0.00000051 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    880.01 secs

     total energy              =  -393.60109270 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.58E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    881.83 secs

     total energy              =  -393.60109273 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.93E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    883.62 secs

     total energy              =  -393.60109274 ryd
     estimated scf accuracy    <        3.4E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.59E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    885.59 secs

     total energy              =  -393.60109274 ryd
     estimated scf accuracy    <        3.2E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.34E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    887.06 secs

     total energy              =  -393.60109274 ryd
     estimated scf accuracy    <        8.0E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.33E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    888.84 secs

     total energy              =  -393.60109274 ryd
     estimated scf accuracy    <        1.9E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.99E-13,  avg # of iterations =  3.8

     total cpu time spent up to now is    890.68 secs

     total energy              =  -393.60109274 ryd
     estimated scf accuracy    <        3.1E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.21E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    892.60 secs

     End of self-consistent calculation

!    total energy              =  -393.60109274 ryd
     estimated scf accuracy    <        9.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00362906    0.00254445    0.00109857
     atom   2 type  1   force =    -0.00391420   -0.00238860    0.00022375
     atom   3 type  1   force =    -0.00371439    0.00237432   -0.00126460
     atom   4 type  1   force =     0.00399745   -0.00227732    0.00064507
     atom   5 type  3   force =     0.00265748   -0.00237848   -0.00306446
     atom   6 type  3   force =    -0.00254929    0.00246731   -0.00323465
     atom   7 type  3   force =    -0.00260474   -0.00242389    0.00316014
     atom   8 type  3   force =     0.00253608    0.00252137    0.00319171
     atom   9 type  4   force =    -0.00309929    0.00004477    0.00162067
     atom  10 type  4   force =     0.00013297   -0.00133031   -0.00092440
     atom  11 type  4   force =     0.00308631   -0.00003065    0.00161844
     atom  12 type  4   force =    -0.00017523    0.00119745   -0.00075514
     atom  13 type  4   force =     0.00309439    0.00003434   -0.00161715
     atom  14 type  4   force =    -0.00015248   -0.00126106    0.00083730
     atom  15 type  4   force =    -0.00310943   -0.00002699   -0.00161892
     atom  16 type  4   force =     0.00019136    0.00113805    0.00069113
     atom  17 type  2   force =     0.00022405    0.00003799   -0.00050060
     atom  18 type  2   force =     0.00033998   -0.00007912    0.00072098
     atom  19 type  2   force =    -0.00024880    0.00273858    0.00159025
     atom  20 type  2   force =     0.00002904    0.00003841    0.00036875
     atom  21 type  2   force =    -0.00032743   -0.00005603    0.00069879
     atom  22 type  2   force =     0.00021069   -0.00280618    0.00162813
     atom  23 type  2   force =    -0.00025296    0.00005994    0.00062439
     atom  24 type  2   force =    -0.00024306    0.00004540   -0.00066096
     atom  25 type  2   force =     0.00023354    0.00275409   -0.00162165
     atom  26 type  2   force =    -0.00016335   -0.00000924   -0.00114571
     atom  27 type  2   force =     0.00038184   -0.00003814   -0.00072231
     atom  28 type  2   force =    -0.00018957   -0.00289046   -0.00158754

     Total force =     0.016717     Total SCF correction =     0.000008


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.22
   0.00000632   0.00000006   0.00000069          0.93      0.01      0.10
   0.00000006   0.00001398   0.00000006          0.01      2.06      0.01
   0.00000069   0.00000006   0.00002488          0.10      0.01      3.66


     Entering Dynamics;  it =    26   time =  0.03630 pico-seconds

  new lattice vectors (alat unit) :
   1.022972255   0.000000153   0.000001308
   0.000000184   1.233316889   0.000000162
   0.000002149   0.000000222   1.675092903
  new unit-cell volume =   1985.7485 (a.u.)^3
  new positions in cryst coord
C        0.636135973   0.445962802   0.624132853
C        0.863863873   0.554037895   0.124101637
C        0.363873061   0.945955736   0.875865583
C        0.136132889   0.054039935   0.375918995
N        0.860796761   0.586127664   0.625767054
N        0.639213437   0.413877441   0.125763174
N        0.139208468   0.086125401   0.874235082
N        0.360783278   0.913878774   0.374234783
O        0.013625590   0.571667205   0.517646257
O        0.882401974   0.713528615   0.732349898
O        0.486379556   0.428335261   0.017645443
O        0.617596128   0.286506746   0.232339197
O        0.986376791   0.071666063   0.982354169
O        0.117598140   0.213509843   0.767656058
O        0.513615969   0.928337216   0.482355376
O        0.382408968   0.786515607   0.267664129
H        0.575597665   0.422310073   0.742968089
H        0.490175194   0.529477728   0.559047924
H        0.686230480   0.300628624   0.565595246
H        0.924472967   0.577706794   0.243000548
H        0.009849846   0.470546494   0.059033613
H        0.813797788   0.699376513   0.065599555
H        0.424423570   0.922316324   0.757024954
H        0.509852396   0.029481400   0.940946482
H        0.313778245   0.800624412   0.934402179
H        0.075470382   0.077809840   0.257051467
H        0.990162883   0.970551885   0.440967206
H        0.186188642   0.199367940   0.434401867
  new positions in cart coord (alat unit)
C        0.650750874   0.550013690   1.045481417
C        0.883709142   0.683304452   0.207882991
C        0.372234102   1.166663435   1.467156851
C        0.139260986   0.066648469   0.629699428
N        0.880572656   0.722881417   1.048219172
N        0.653897958   0.510442164   0.210665904
N        0.142408295   0.106220127   1.464425178
N        0.369072256   1.127102264   0.626878650
O        0.013939817   0.705046935   0.867105683
O        0.902674442   0.880007188   1.226755386
O        0.497552908   0.528273190   0.029558463
O        0.631784255   0.353353754   0.389190594
O        1.009038214   0.088387334   1.645535798
O        0.120301323   0.263325484   1.285895403
O        0.525416093   1.144934152   0.807990889
O        0.391194485   0.970023099   0.448362911
H        0.588822115   0.520842398   1.244541395
H        0.501436923   0.653014022   0.936457937
H        0.701996012   0.370770589   0.947425528
H        0.945710824   0.712495741   0.407049796
H        0.010076332   0.580332953   0.098886876
H        0.832492828   0.862553004   0.109886526
H        0.434175333   1.137508532   1.268087832
H        0.521566883   0.036360195   1.576173446
H        0.320988594   0.987423864   1.565211000
H        0.077204674   0.095964258   0.430585199
H        1.012910283   1.196998280   0.738662490
H        0.190466785   0.245883972   0.727663761

     Ekin =     0.00528316 Ryd   T =   24.1 K  Etot =  -393.59580958

     second order charge density extrapolation
  NEW K-POINTS
   0.2443857   0.2027053   0.1492451   0.5000000
   0.2443861   0.2027054  -0.1492458   0.5000000
   0.2443857  -0.2027055   0.1492452   0.5000000
   0.2443861  -0.2027054  -0.1492457   0.5000000

     extrapolated charge   96.20969, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    898.02 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    899.65 secs

     total energy              =  -393.59917965 ryd
     estimated scf accuracy    <     0.00150257 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.57E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    902.23 secs

     total energy              =  -393.60112294 ryd
     estimated scf accuracy    <     0.00474652 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.57E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    903.91 secs

     total energy              =  -393.60135935 ryd
     estimated scf accuracy    <     0.00060114 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.26E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    905.13 secs

     total energy              =  -393.60128908 ryd
     estimated scf accuracy    <     0.00021304 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.22E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    906.96 secs

     total energy              =  -393.60133729 ryd
     estimated scf accuracy    <     0.00000601 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.26E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    908.67 secs

     total energy              =  -393.60133781 ryd
     estimated scf accuracy    <     0.00000150 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.56E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    910.32 secs

     total energy              =  -393.60133796 ryd
     estimated scf accuracy    <     0.00000042 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.40E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    912.39 secs

     total energy              =  -393.60133798 ryd
     estimated scf accuracy    <     0.00000055 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.40E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is    913.95 secs

     total energy              =  -393.60133790 ryd
     estimated scf accuracy    <     0.00000029 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    915.51 secs

     total energy              =  -393.60133793 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.83E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    917.06 secs

     total energy              =  -393.60133793 ryd
     estimated scf accuracy    <        9.5E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.87E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is    918.50 secs

     total energy              =  -393.60133793 ryd
     estimated scf accuracy    <        2.0E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.07E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is    920.02 secs

     total energy              =  -393.60133793 ryd
     estimated scf accuracy    <        5.3E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.54E-13,  avg # of iterations =  2.8

     total cpu time spent up to now is    921.78 secs

     total energy              =  -393.60133793 ryd
     estimated scf accuracy    <        4.0E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.16E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    923.76 secs

     total energy              =  -393.60133793 ryd
     estimated scf accuracy    <        1.3E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.40E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is    925.56 secs

     End of self-consistent calculation

!    total energy              =  -393.60133793 ryd
     estimated scf accuracy    <        1.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00292198    0.00262588    0.00167645
     atom   2 type  1   force =    -0.00256513   -0.00257985    0.00265779
     atom   3 type  1   force =    -0.00282687    0.00271268   -0.00168246
     atom   4 type  1   force =     0.00261419   -0.00255327   -0.00277710
     atom   5 type  3   force =     0.00215799   -0.00217275   -0.00195241
     atom   6 type  3   force =    -0.00214194    0.00239174   -0.00221304
     atom   7 type  3   force =    -0.00212556   -0.00231453    0.00205744
     atom   8 type  3   force =     0.00213950    0.00249279    0.00229353
     atom   9 type  4   force =    -0.00236952    0.00008562    0.00097679
     atom  10 type  4   force =     0.00030923   -0.00137515   -0.00113628
     atom  11 type  4   force =     0.00232395   -0.00006752    0.00090398
     atom  12 type  4   force =    -0.00031446    0.00113072   -0.00083110
     atom  13 type  4   force =     0.00236827    0.00006923   -0.00093929
     atom  14 type  4   force =    -0.00032105   -0.00122354    0.00097318
     atom  15 type  4   force =    -0.00232382   -0.00006780   -0.00090398
     atom  16 type  4   force =     0.00029398    0.00106728    0.00073174
     atom  17 type  2   force =     0.00047666    0.00025729   -0.00051762
     atom  18 type  2   force =     0.00006260    0.00012391    0.00044529
     atom  19 type  2   force =     0.00014247    0.00208183    0.00106923
     atom  20 type  2   force =    -0.00073883   -0.00038066   -0.00128024
     atom  21 type  2   force =    -0.00004949   -0.00018024    0.00038832
     atom  22 type  2   force =    -0.00022500   -0.00193882    0.00095376
     atom  23 type  2   force =    -0.00051531    0.00025291    0.00057670
     atom  24 type  2   force =    -0.00014446    0.00006740   -0.00047998
     atom  25 type  2   force =    -0.00013814    0.00206272   -0.00106001
     atom  26 type  2   force =     0.00075917   -0.00047965    0.00113294
     atom  27 type  2   force =    -0.00007303   -0.00026996   -0.00027252
     atom  28 type  2   force =     0.00030263   -0.00181831   -0.00079111

     Total force =     0.014057     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.46
   0.00001030   0.00000013  -0.00000038          1.52      0.02     -0.06
   0.00000013   0.00001624  -0.00000002          0.02      2.39      0.00
  -0.00000038  -0.00000002   0.00002372         -0.06      0.00      3.49


     Entering Dynamics;  it =    27   time =  0.03775 pico-seconds

  new lattice vectors (alat unit) :
   1.022993704   0.000000283   0.000001062
   0.000000340   1.234907774   0.000000140
   0.000001745   0.000000192   1.676683208
  new unit-cell volume =   1990.2394 (a.u.)^3
  new positions in cryst coord
C        0.636334882   0.446109182   0.624202716
C        0.863725228   0.553922476   0.124192451
C        0.363683022   0.946105899   0.875796455
C        0.136246571   0.053947452   0.375840928
N        0.860895493   0.586046006   0.625713719
N        0.639120492   0.413962836   0.125705698
N        0.139113737   0.086040513   0.874289879
N        0.360873697   0.913965523   0.374292930
O        0.013523354   0.571670303   0.517671399
O        0.882465034   0.713315704   0.732216325
O        0.486482042   0.428332758   0.017669137
O        0.617507280   0.286742021   0.232206580
O        0.986479314   0.071668579   0.982329962
O        0.117520193   0.213287978   0.767790931
O        0.513513236   0.928334691   0.482331616
O        0.382502273   0.786762292   0.267794025
H        0.575746792   0.422378109   0.742872477
H        0.490218449   0.529559564   0.559249878
H        0.686279651   0.301134915   0.565785101
H        0.924415925   0.577681899   0.242937002
H        0.009810620   0.470413233   0.059236643
H        0.813718539   0.698876353   0.065778438
H        0.424270111   0.922379782   0.757125728
H        0.509734056   0.029527610   0.940708447
H        0.313730220   0.801131308   0.934212224
H        0.075522535   0.077783885   0.257108081
H        0.990108685   0.970405829   0.440867803
H        0.186300114   0.198870934   0.434245822
  new positions in cart coord (alat unit)
C        0.650967819   0.550903996   1.046590951
C        0.883585875   0.684043440   0.208232392
C        0.372047291   1.168353800   1.468433729
C        0.139380059   0.066620238   0.630166326
N        0.880691960   0.723713132   1.049124682
N        0.653816600   0.511206129   0.210769370
N        0.142314032   0.106252305   1.465907320
N        0.369172484   1.128663303   0.627571182
O        0.013835403   0.705960205   0.867971037
O        0.902757694   0.880879498   1.227695853
O        0.497668242   0.528951594   0.029626122
O        0.631706562   0.354100170   0.389337570
O        1.009163866   0.088504552   1.647057210
O        0.120223830   0.263391162   1.287342316
O        0.525321964   1.146407964   0.808717998
O        0.391298152   0.971579030   0.449006261
H        0.588986783   0.521598316   1.245562478
H        0.501491543   0.653957468   0.937685474
H        0.702060851   0.371874150   0.948643149
H        0.945672291   0.713384176   0.407329454
H        0.010036466   0.580916973   0.099321160
H        0.832429295   0.863048084   0.110290565
H        0.434027287   1.139054228   1.269460576
H        0.521456382   0.036464200   1.577270603
H        0.320945943   0.989323549   1.566378395
H        0.077259553   0.096055995   0.431088892
H        1.012876050   1.198362067   0.739196830
H        0.190584669   0.245587399   0.728092904

     Ekin =     0.00532999 Ryd   T =   23.9 K  Etot =  -393.59600793

     second order charge density extrapolation
  NEW K-POINTS
   0.2443806   0.2024442   0.1491036   0.5000000
   0.2443809   0.2024442  -0.1491042   0.5000000
   0.2443807  -0.2024444   0.1491037   0.5000000
   0.2443810  -0.2024443  -0.1491041   0.5000000

     extrapolated charge   96.21687, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    931.11 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    932.68 secs

     total energy              =  -393.59936382 ryd
     estimated scf accuracy    <     0.00149064 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is    935.30 secs

     total energy              =  -393.60138002 ryd
     estimated scf accuracy    <     0.00483729 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    936.95 secs

     total energy              =  -393.60168504 ryd
     estimated scf accuracy    <     0.00063302 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.59E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    938.17 secs

     total energy              =  -393.60158862 ryd
     estimated scf accuracy    <     0.00038590 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.02E-07,  avg # of iterations =  1.2

     total cpu time spent up to now is    939.41 secs

     total energy              =  -393.60154615 ryd
     estimated scf accuracy    <     0.00012152 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.27E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    941.42 secs

     total energy              =  -393.60158215 ryd
     estimated scf accuracy    <     0.00000238 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.48E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    942.86 secs

     total energy              =  -393.60158192 ryd
     estimated scf accuracy    <     0.00000213 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.22E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    944.48 secs

     total energy              =  -393.60158174 ryd
     estimated scf accuracy    <     0.00000164 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.71E-09,  avg # of iterations =  1.5

     total cpu time spent up to now is    945.75 secs

     total energy              =  -393.60158159 ryd
     estimated scf accuracy    <     0.00000065 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.72E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    947.17 secs

     total energy              =  -393.60158159 ryd
     estimated scf accuracy    <     0.00000014 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    948.99 secs

     total energy              =  -393.60158161 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.14E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    950.46 secs

     total energy              =  -393.60158161 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.42E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    951.81 secs

     total energy              =  -393.60158161 ryd
     estimated scf accuracy    <        7.8E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.13E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    953.71 secs

     total energy              =  -393.60158161 ryd
     estimated scf accuracy    <        2.2E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.27E-12,  avg # of iterations =  3.5

     total cpu time spent up to now is    955.66 secs

     total energy              =  -393.60158161 ryd
     estimated scf accuracy    <        6.6E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.90E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    957.54 secs

     total energy              =  -393.60158161 ryd
     estimated scf accuracy    <        3.7E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.88E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    959.22 secs

     End of self-consistent calculation

!    total energy              =  -393.60158161 ryd
     estimated scf accuracy    <        6.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00175603    0.00390999    0.00175016
     atom   2 type  1   force =    -0.00155086   -0.00402582    0.00256906
     atom   3 type  1   force =    -0.00218324    0.00362954   -0.00204112
     atom   4 type  1   force =     0.00111780   -0.00451771   -0.00232358
     atom   5 type  3   force =     0.00153142   -0.00155351   -0.00064203
     atom   6 type  3   force =    -0.00145470    0.00190538   -0.00076108
     atom   7 type  3   force =    -0.00158106   -0.00167855    0.00076117
     atom   8 type  3   force =     0.00134998    0.00208067    0.00090527
     atom   9 type  4   force =    -0.00153541   -0.00000114    0.00017441
     atom  10 type  4   force =     0.00048278   -0.00148171   -0.00131338
     atom  11 type  4   force =     0.00159003    0.00006442    0.00007588
     atom  12 type  4   force =    -0.00045126    0.00118766   -0.00095942
     atom  13 type  4   force =     0.00156245   -0.00003619   -0.00012811
     atom  14 type  4   force =    -0.00046354   -0.00131955    0.00111405
     atom  15 type  4   force =    -0.00159185    0.00006141   -0.00007125
     atom  16 type  4   force =     0.00041079    0.00112146    0.00084045
     atom  17 type  2   force =     0.00054772    0.00035558   -0.00010535
     atom  18 type  2   force =     0.00040982   -0.00012870    0.00059544
     atom  19 type  2   force =     0.00055697    0.00055363    0.00012015
     atom  20 type  2   force =    -0.00091996   -0.00052758   -0.00106422
     atom  21 type  2   force =    -0.00045791    0.00024150    0.00062743
     atom  22 type  2   force =    -0.00050222   -0.00050438    0.00009161
     atom  23 type  2   force =    -0.00057407    0.00034196    0.00010009
     atom  24 type  2   force =     0.00003877    0.00016539   -0.00024608
     atom  25 type  2   force =    -0.00054404    0.00055479   -0.00012614
     atom  26 type  2   force =     0.00090792   -0.00063078    0.00109340
     atom  27 type  2   force =     0.00099455    0.00059698   -0.00106766
     atom  28 type  2   force =     0.00055309   -0.00036472    0.00003084

     Total force =     0.012396     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.91
   0.00001191   0.00000014  -0.00000010          1.75      0.02     -0.02
   0.00000014   0.00002031   0.00000039          0.02      2.99      0.06
  -0.00000010   0.00000039   0.00002713         -0.02      0.06      3.99


     Entering Dynamics;  it =    28   time =  0.03920 pico-seconds

  new lattice vectors (alat unit) :
   1.023028188   0.000000548   0.000000994
   0.000000659   1.236517227   0.000000161
   0.000001634   0.000000219   1.678291571
  new unit-cell volume =   1994.8121 (a.u.)^3
  new positions in cryst coord
C        0.636450488   0.446323637   0.624272940
C        0.863642126   0.553741235   0.124276563
C        0.363535746   0.946307618   0.875712770
C        0.136292060   0.053787382   0.375781844
N        0.861014587   0.585948366   0.625685169
N        0.639016190   0.414074026   0.125674345
N        0.138996382   0.085939802   0.874322468
N        0.360966802   0.914082842   0.374329275
O        0.013408430   0.571670057   0.517678320
O        0.882554405   0.713105411   0.732075783
O        0.486595428   0.428336777   0.017671403
O        0.617391190   0.286969552   0.232066532
O        0.986593738   0.071666197   0.982325270
O        0.117418288   0.213068346   0.767931151
O        0.513399660   0.928338532   0.482329556
O        0.382621378   0.787001571   0.267931127
H        0.575960345   0.422492812   0.742852424
H        0.490414727   0.529505527   0.559418374
H        0.686707423   0.301449907   0.565828075
H        0.924249951   0.577602697   0.242824458
H        0.009634924   0.470494091   0.059378764
H        0.813291557   0.698556311   0.065813760
H        0.424048989   0.922488842   0.757143600
H        0.509785595   0.029698483   0.940529138
H        0.313303792   0.801454302   0.934165187
H        0.075676023   0.077695141   0.257218351
H        0.990212808   0.970461016   0.440803279
H        0.186702682   0.198683054   0.434269853
  new positions in cart coord (alat unit)
C        0.651108104   0.551887351   1.047712719
C        0.883530807   0.684711077   0.208573256
C        0.371909369   1.170126064   1.469701875
C        0.139431269   0.066509182   0.630671645
N        0.880843602   0.724535858   1.050083095
N        0.653732053   0.512010044   0.210918896
N        0.142198702   0.106266314   1.467368181
N        0.369280427   1.130279461   0.628234174
O        0.013718424   0.706879995   0.868815265
O        0.902879700   0.881767770   1.228637608
O        0.497801150   0.529646075   0.029658320
O        0.631609159   0.354843184   0.389475964
O        1.009314857   0.088617243   1.648629213
O        0.120123614   0.263462913   1.288812528
O        0.525223724   1.147906975   0.809490288
O        0.391433412   0.973141269   0.449667059
H        0.589225160   0.522420119   1.246723603
H        0.501709353   0.654743098   0.938867715
H        0.702522174   0.372748504   0.949625220
H        0.945534530   0.714216245   0.407531253
H        0.009857205   0.581774067   0.099654964
H        0.832020756   0.863777373   0.110455599
H        0.433815914   1.140673743   1.270708292
H        0.521526590   0.036723171   1.578482636
H        0.320520665   0.991012427   1.567802000
H        0.077419176   0.096071479   0.431687478
H        1.013016974   1.199992404   0.739797568
H        0.191002947   0.245675217   0.728831651

     Ekin =     0.00551525 Ryd   T =   23.7 K  Etot =  -393.59606636

     second order charge density extrapolation
  NEW K-POINTS
   0.2443723   0.2021806   0.1489607   0.5000000
   0.2443726   0.2021807  -0.1489613   0.5000000
   0.2443725  -0.2021809   0.1489608   0.5000000
   0.2443728  -0.2021809  -0.1489612   0.5000000

     extrapolated charge   96.22069, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    964.65 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    966.33 secs

     total energy              =  -393.59941128 ryd
     estimated scf accuracy    <     0.00165856 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.73E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    968.68 secs

     total energy              =  -393.60158680 ryd
     estimated scf accuracy    <     0.00512391 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.73E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    970.33 secs

     total energy              =  -393.60182667 ryd
     estimated scf accuracy    <     0.00066430 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.92E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    971.55 secs

     total energy              =  -393.60176751 ryd
     estimated scf accuracy    <     0.00022440 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.34E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    973.38 secs

     total energy              =  -393.60180929 ryd
     estimated scf accuracy    <     0.00001494 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.56E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    974.71 secs

     total energy              =  -393.60180530 ryd
     estimated scf accuracy    <     0.00001257 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.31E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    976.13 secs

     total energy              =  -393.60180474 ryd
     estimated scf accuracy    <     0.00000266 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.78E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    978.12 secs

     total energy              =  -393.60180584 ryd
     estimated scf accuracy    <     0.00000088 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.22E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    979.58 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <     0.00000055 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.77E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    981.05 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <     0.00000015 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    982.41 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.96E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    983.95 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    985.38 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <        3.0E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.08E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    987.20 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <        5.6E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.83E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    989.14 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <        1.0E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    991.03 secs

     total energy              =  -393.60180569 ryd
     estimated scf accuracy    <        3.6E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.73E-14,  avg # of iterations =  3.5

     total cpu time spent up to now is    992.67 secs

     End of self-consistent calculation

!    total energy              =  -393.60180569 ryd
     estimated scf accuracy    <        7.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00297525    0.00148117    0.00153233
     atom   2 type  1   force =    -0.00301322   -0.00198624    0.00115066
     atom   3 type  1   force =    -0.00181000    0.00245394   -0.00080582
     atom   4 type  1   force =     0.00244873   -0.00209683   -0.00043058
     atom   5 type  3   force =     0.00086065   -0.00067225    0.00003682
     atom   6 type  3   force =    -0.00090416    0.00100277   -0.00002693
     atom   7 type  3   force =    -0.00095855   -0.00081757   -0.00001384
     atom   8 type  3   force =     0.00080153    0.00122338    0.00022361
     atom   9 type  4   force =    -0.00087951   -0.00010448   -0.00027824
     atom  10 type  4   force =     0.00075774   -0.00153275   -0.00126940
     atom  11 type  4   force =     0.00110828    0.00020938   -0.00030897
     atom  12 type  4   force =    -0.00063242    0.00131347   -0.00095027
     atom  13 type  4   force =     0.00090410   -0.00013994    0.00037601
     atom  14 type  4   force =    -0.00072136   -0.00134095    0.00107705
     atom  15 type  4   force =    -0.00112656    0.00020733    0.00031167
     atom  16 type  4   force =     0.00051871    0.00133745    0.00088858
     atom  17 type  2   force =     0.00060204    0.00041508   -0.00030565
     atom  18 type  2   force =    -0.00039542    0.00045013    0.00000731
     atom  19 type  2   force =    -0.00015008    0.00169497    0.00086746
     atom  20 type  2   force =    -0.00071840   -0.00047393   -0.00022869
     atom  21 type  2   force =     0.00022404   -0.00025504    0.00013887
     atom  22 type  2   force =     0.00018965   -0.00153878    0.00081087
     atom  23 type  2   force =    -0.00066475    0.00037709    0.00019340
     atom  24 type  2   force =    -0.00073145   -0.00044100   -0.00066940
     atom  25 type  2   force =     0.00021692    0.00163337   -0.00072248
     atom  26 type  2   force =     0.00069816   -0.00057505    0.00048128
     atom  27 type  2   force =     0.00074844    0.00042196   -0.00093637
     atom  28 type  2   force =    -0.00034833   -0.00224669   -0.00114927

     Total force =     0.009817     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.84
   0.00001364  -0.00000098  -0.00000023          2.01     -0.14     -0.03
  -0.00000098   0.00001681  -0.00000059         -0.14      2.47     -0.09
  -0.00000023  -0.00000059   0.00002740         -0.03     -0.09      4.03


     Entering Dynamics;  it =    29   time =  0.04066 pico-seconds

  new lattice vectors (alat unit) :
   1.023077655   0.000000318   0.000000775
   0.000000382   1.238142163  -0.000000257
   0.000001274  -0.000000351   1.679918163
  new unit-cell volume =   1999.4661 (a.u.)^3
  new positions in cryst coord
C        0.636676819   0.446408080   0.624342002
C        0.863437642   0.553637189   0.124321138
C        0.363339168   0.946520182   0.875662494
C        0.136444219   0.053686950   0.375768189
N        0.861152662   0.585865373   0.625690554
N        0.638892760   0.414181276   0.125673807
N        0.138859851   0.085849179   0.874319412
N        0.361071171   0.914208858   0.374345339
O        0.013303580   0.571659603   0.517657406
O        0.882691735   0.712892099   0.731943734
O        0.486703788   0.428353751   0.017652586
O        0.617240537   0.287205495   0.231938960
O        0.986692091   0.071653530   0.982350875
O        0.117263994   0.212851224   0.768062065
O        0.513290700   0.928355164   0.482348321
O        0.382752691   0.787256401   0.268057576
H        0.576206819   0.422632298   0.742774602
H        0.490382263   0.529531652   0.559412589
H        0.686656406   0.301830871   0.565974020
H        0.923990123   0.577460782   0.242782631
H        0.009656999   0.470476886   0.059377919
H        0.813354037   0.698201903   0.065953857
H        0.423767138   0.922619520   0.757194104
H        0.509672236   0.029639380   0.940469214
H        0.313375358   0.801834140   0.934039642
H        0.075916768   0.077530559   0.257313970
H        0.990380186   0.970538057   0.440674278
H        0.186641664   0.198411512   0.434164999
  new positions in cart coord (alat unit)
C        0.651370792   0.552716648   1.048843848
C        0.883364127   0.685481777   0.208849865
C        0.371725661   1.171926354   1.471041366
C        0.139593531   0.066471987   0.631259897
N        0.881027067   0.725384674   1.051109442
N        0.653637225   0.512815460   0.211122099
N        0.142065557   0.106293225   1.468785146
N        0.369404673   1.131920516   0.628869579
O        0.013611473   0.707795680   0.869621941
O        0.903063395   0.882661789   1.229606074
O        0.497935957   0.530362988   0.029655167
O        0.631485406   0.355601347   0.389638877
O        1.009463909   0.088717226   1.650269824
O        0.119971231   0.263539843   1.290281449
O        0.525137215   1.149435665   0.810305865
O        0.391586367   0.974735371   0.450314886
H        0.589505429   0.523278789   1.247800882
H        0.501700051   0.655635424   0.939767613
H        0.702503661   0.373709547   0.950790490
H        0.945314177   0.714978751   0.407855519
H        0.009880116   0.582517251   0.099749931
H        0.832124691   0.864473449   0.110797533
H        0.433548007   1.142333997   1.272024220
H        0.521435485   0.036697598   1.579911702
H        0.320608823   0.992784428   1.569110197
H        0.077669107   0.095993788   0.432266450
H        1.013236770   1.201664249   0.740297241
H        0.190949545   0.245661566   0.729361761

     Ekin =     0.00564542 Ryd   T =   23.6 K  Etot =  -393.59616027

     second order charge density extrapolation
  NEW K-POINTS
   0.2443606   0.2019154   0.1488166   0.5000000
   0.2443608   0.2019153  -0.1488169   0.5000000
   0.2443607  -0.2019155   0.1488165   0.5000000
   0.2443609  -0.2019155  -0.1488170   0.5000000

     extrapolated charge   96.22421, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is    998.08 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    999.76 secs

     total energy              =  -393.59948140 ryd
     estimated scf accuracy    <     0.00177521 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.85E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1002.10 secs

     total energy              =  -393.60177342 ryd
     estimated scf accuracy    <     0.00551318 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.85E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1003.76 secs

     total energy              =  -393.60210410 ryd
     estimated scf accuracy    <     0.00069987 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.29E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1004.99 secs

     total energy              =  -393.60201953 ryd
     estimated scf accuracy    <     0.00035933 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.74E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1006.34 secs

     total energy              =  -393.60201219 ryd
     estimated scf accuracy    <     0.00009885 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.03E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1007.97 secs

     total energy              =  -393.60201732 ryd
     estimated scf accuracy    <     0.00001769 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.84E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1009.67 secs

     total energy              =  -393.60202246 ryd
     estimated scf accuracy    <     0.00000062 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.48E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1011.83 secs

     total energy              =  -393.60202185 ryd
     estimated scf accuracy    <     0.00000177 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.48E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1014.14 secs

     total energy              =  -393.60202216 ryd
     estimated scf accuracy    <     0.00000016 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.71E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1016.05 secs

     total energy              =  -393.60202219 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.61E-11,  avg # of iterations =  3.8

     total cpu time spent up to now is   1017.95 secs

     total energy              =  -393.60202219 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1019.75 secs

     total energy              =  -393.60202219 ryd
     estimated scf accuracy    <        3.1E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.22E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   1021.11 secs

     total energy              =  -393.60202219 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1022.81 secs

     total energy              =  -393.60202219 ryd
     estimated scf accuracy    <        5.4E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.64E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1024.88 secs

     total energy              =  -393.60202219 ryd
     estimated scf accuracy    <        3.8E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.91E-13,  avg # of iterations =  3.8

     total cpu time spent up to now is   1026.66 secs

     total energy              =  -393.60202219 ryd
     estimated scf accuracy    <        7.4E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.75E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1028.50 secs

     End of self-consistent calculation

!    total energy              =  -393.60202219 ryd
     estimated scf accuracy    <        4.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00097602    0.00341667    0.00065947
     atom   2 type  1   force =    -0.00117814   -0.00335351    0.00103183
     atom   3 type  1   force =    -0.00115855    0.00207432   -0.00104366
     atom   4 type  1   force =     0.00246874   -0.00196637   -0.00098337
     atom   5 type  3   force =     0.00058886   -0.00070192   -0.00038458
     atom   6 type  3   force =    -0.00077490    0.00075372   -0.00035965
     atom   7 type  3   force =    -0.00088438   -0.00043050    0.00049185
     atom   8 type  3   force =     0.00073411    0.00078903    0.00034398
     atom   9 type  4   force =    -0.00061713   -0.00000612   -0.00015325
     atom  10 type  4   force =     0.00091371   -0.00150142   -0.00110613
     atom  11 type  4   force =     0.00083497    0.00016482   -0.00023972
     atom  12 type  4   force =    -0.00072006    0.00142267   -0.00087594
     atom  13 type  4   force =     0.00070424   -0.00009677    0.00016031
     atom  14 type  4   force =    -0.00091076   -0.00136963    0.00092917
     atom  15 type  4   force =    -0.00085168    0.00020541    0.00029033
     atom  16 type  4   force =     0.00055975    0.00161462    0.00097375
     atom  17 type  2   force =     0.00042048    0.00039629    0.00007587
     atom  18 type  2   force =     0.00110476   -0.00043483    0.00121791
     atom  19 type  2   force =     0.00039582    0.00057736    0.00028915
     atom  20 type  2   force =    -0.00064473   -0.00053855   -0.00041239
     atom  21 type  2   force =    -0.00099248    0.00043012    0.00114883
     atom  22 type  2   force =    -0.00028381   -0.00063656    0.00031409
     atom  23 type  2   force =    -0.00057665    0.00053307    0.00028746
     atom  24 type  2   force =    -0.00081194   -0.00021923   -0.00086852
     atom  25 type  2   force =    -0.00012721    0.00127515   -0.00052087
     atom  26 type  2   force =     0.00057768   -0.00051216    0.00031625
     atom  27 type  2   force =     0.00033352    0.00003508   -0.00063422
     atom  28 type  2   force =    -0.00008022   -0.00192078   -0.00094792

     Total force =     0.009190     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.81
   0.00001355   0.00000005  -0.00000050          1.99      0.01     -0.07
   0.00000005   0.00001788  -0.00000087          0.01      2.63     -0.13
  -0.00000050  -0.00000087   0.00002578         -0.07     -0.13      3.79


     Entering Dynamics;  it =    30   time =  0.04211 pico-seconds

  new lattice vectors (alat unit) :
   1.023142116   0.000000354   0.000000194
   0.000000426   1.239783513  -0.000001279
   0.000000319  -0.000001747   1.681561904
  new unit-cell volume =   2004.2020 (a.u.)^3
  new positions in cryst coord
C        0.636730170   0.446571349   0.624363454
C        0.863366469   0.553464172   0.124359746
C        0.363180127   0.946747143   0.875576065
C        0.136609264   0.053580670   0.375727894
N        0.861247038   0.585776852   0.625652218
N        0.638769029   0.414274278   0.125638500
N        0.138732910   0.085803301   0.874363008
N        0.361198239   0.914313249   0.374380999
O        0.013192694   0.571659592   0.517641843
O        0.882865888   0.712672949   0.731823287
O        0.486817580   0.428371336   0.017633480
O        0.617073195   0.287455790   0.231824144
O        0.986799378   0.071642184   0.982364413
O        0.117068904   0.212628513   0.768174442
O        0.513179001   0.928376560   0.482370799
O        0.382876422   0.787528155   0.268180259
H        0.576445743   0.422818120   0.742805917
H        0.490469415   0.529499275   0.559466730
H        0.686930240   0.302127487   0.566083957
H        0.923715900   0.577271621   0.242673885
H        0.009570424   0.470510073   0.059435005
H        0.813152593   0.697862360   0.066077323
H        0.423488656   0.922833589   0.757279497
H        0.509485806   0.029601600   0.940346967
H        0.313310706   0.802312477   0.933895879
H        0.076216071   0.077313248   0.257411724
H        0.990535677   0.970545850   0.440490737
H        0.186623936   0.197980859   0.434008569
  new positions in cart coord (alat unit)
C        0.651465842   0.553650930   1.049905350
C        0.883346871   0.686175844   0.209118070
C        0.371585566   1.173760098   1.472334214
C        0.139770834   0.066427823   0.631809671
N        0.881178566   0.726235694   1.052072352
N        0.653551712   0.513610426   0.211268509
N        0.141943798   0.106376040   1.470295442
N        0.369557639   1.133549965   0.629543727
O        0.013498409   0.708733238   0.870446075
O        0.903297809   0.883559206   1.230605419
O        0.498083757   0.531087861   0.029651335
O        0.631353771   0.356382763   0.389826401
O        1.009636348   0.088819432   1.651906672
O        0.119778461   0.263612024   1.291732628
O        0.525055598   1.150985292   0.811135271
O        0.391737414   0.976364089   0.450960774
H        0.589786334   0.524201840   1.249073703
H        0.501820319   0.656463668   0.940777358
H        0.702827568   0.374571931   0.951904964
H        0.945092963   0.715691741   0.408070600
H        0.009792123   0.583330531   0.099943040
H        0.831970983   0.865198421   0.111112374
H        0.433289713   1.144112695   1.273411255
H        0.521276698   0.036698113   1.581251698
H        0.320562018   0.994692260   1.570402767
H        0.077979987   0.095851268   0.432853664
H        1.013459322   1.203266324   0.740711393
H        0.190943032   0.245452712   0.729812058

     Ekin =     0.00572390 Ryd   T =   23.5 K  Etot =  -393.59629829

     second order charge density extrapolation
  NEW K-POINTS
   0.2443452   0.2016482   0.1486715   0.5000000
   0.2443453   0.2016479  -0.1486711   0.5000000
   0.2443454  -0.2016480   0.1486710   0.5000000
   0.2443454  -0.2016483  -0.1486716   0.5000000

     extrapolated charge   96.22752, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1033.92 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1035.55 secs

     total energy              =  -393.59969123 ryd
     estimated scf accuracy    <     0.00173486 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.81E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is   1038.14 secs

     total energy              =  -393.60199770 ryd
     estimated scf accuracy    <     0.00557582 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.81E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1039.80 secs

     total energy              =  -393.60238057 ryd
     estimated scf accuracy    <     0.00072345 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.54E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1041.07 secs

     total energy              =  -393.60231204 ryd
     estimated scf accuracy    <     0.00050022 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.21E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1042.30 secs

     total energy              =  -393.60218594 ryd
     estimated scf accuracy    <     0.00029020 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.02E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1044.11 secs

     total energy              =  -393.60223270 ryd
     estimated scf accuracy    <     0.00000986 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is   1046.41 secs

     total energy              =  -393.60223757 ryd
     estimated scf accuracy    <     0.00000502 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.23E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   1047.64 secs

     total energy              =  -393.60223589 ryd
     estimated scf accuracy    <     0.00000345 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.59E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1049.29 secs

     total energy              =  -393.60223645 ryd
     estimated scf accuracy    <     0.00000033 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.48E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is   1050.95 secs

     total energy              =  -393.60223642 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.13E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1052.36 secs

     total energy              =  -393.60223643 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.28E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1053.94 secs

     total energy              =  -393.60223643 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.23E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1055.36 secs

     total energy              =  -393.60223643 ryd
     estimated scf accuracy    <        4.2E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.34E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1057.29 secs

     total energy              =  -393.60223643 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.11E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1059.33 secs

     total energy              =  -393.60223643 ryd
     estimated scf accuracy    <        5.7E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.96E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1061.15 secs

     total energy              =  -393.60223643 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.57E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1062.91 secs

     total energy              =  -393.60223643 ryd
     estimated scf accuracy    <        1.4E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.47E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1064.84 secs

     End of self-consistent calculation

!    total energy              =  -393.60223643 ryd
     estimated scf accuracy    <        3.2E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00140275    0.00250304    0.00146260
     atom   2 type  1   force =    -0.00179210   -0.00290230    0.00030203
     atom   3 type  1   force =    -0.00136174    0.00197431   -0.00054873
     atom   4 type  1   force =     0.00231154   -0.00304624   -0.00140507
     atom   5 type  3   force =     0.00032425    0.00018928    0.00012142
     atom   6 type  3   force =    -0.00020977    0.00012436    0.00008916
     atom   7 type  3   force =    -0.00050994    0.00007023   -0.00024789
     atom   8 type  3   force =     0.00029841    0.00052722    0.00007998
     atom   9 type  4   force =    -0.00032946   -0.00007420   -0.00027137
     atom  10 type  4   force =     0.00089794   -0.00202860   -0.00150418
     atom  11 type  4   force =     0.00040572    0.00015352   -0.00040316
     atom  12 type  4   force =    -0.00085720    0.00173884   -0.00112902
     atom  13 type  4   force =     0.00022196   -0.00003396    0.00046485
     atom  14 type  4   force =    -0.00105457   -0.00156434    0.00119470
     atom  15 type  4   force =    -0.00038094    0.00012835    0.00045917
     atom  16 type  4   force =     0.00075600    0.00173217    0.00107481
     atom  17 type  2   force =     0.00050798    0.00051723   -0.00090670
     atom  18 type  2   force =     0.00089916   -0.00031795    0.00116308
     atom  19 type  2   force =     0.00003699    0.00098944    0.00055627
     atom  20 type  2   force =    -0.00029731   -0.00048143    0.00023371
     atom  21 type  2   force =    -0.00090191    0.00031532    0.00114228
     atom  22 type  2   force =    -0.00008531   -0.00075136    0.00039071
     atom  23 type  2   force =    -0.00032663    0.00051323   -0.00044030
     atom  24 type  2   force =    -0.00040193    0.00017713   -0.00070384
     atom  25 type  2   force =    -0.00031699    0.00067318   -0.00028882
     atom  26 type  2   force =     0.00036566   -0.00034994   -0.00025523
     atom  27 type  2   force =     0.00005243   -0.00018198   -0.00040055
     atom  28 type  2   force =     0.00034502   -0.00059453   -0.00022992

     Total force =     0.008940     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.94
   0.00001568   0.00000071   0.00000018          2.31      0.10      0.03
   0.00000071   0.00001858  -0.00000060          0.10      2.73     -0.09
   0.00000018  -0.00000060   0.00002573          0.03     -0.09      3.78


     Entering Dynamics;  it =    31   time =  0.04356 pico-seconds

  new lattice vectors (alat unit) :
   1.023223891   0.000001021   0.000000347
   0.000001228   1.241441979  -0.000002722
   0.000000570  -0.000003718   1.683222780
  new unit-cell volume =   2009.0258 (a.u.)^3
  new positions in cryst coord
C        0.636827497   0.446708976   0.624425154
C        0.863233715   0.553292659   0.124371969
C        0.362974734   0.946981514   0.875529286
C        0.136749325   0.053428968   0.375676236
N        0.861247862   0.585778384   0.625652891
N        0.638669767   0.414306038   0.125669760
N        0.138669574   0.085813247   0.874341971
N        0.361294071   0.914441649   0.374393391
O        0.013113483   0.571644650   0.517602844
O        0.883001038   0.712433942   0.731690559
O        0.486892926   0.428393687   0.017588440
O        0.616908443   0.287711673   0.231698656
O        0.986829196   0.071639050   0.982403050
O        0.116873912   0.212406927   0.768302728
O        0.513111465   0.928393850   0.482419802
O        0.383031449   0.787797640   0.268306616
H        0.576562365   0.422915322   0.742670880
H        0.490633204   0.529452336   0.559597394
H        0.686941066   0.302501276   0.566239814
H        0.923574136   0.577077953   0.242752003
H        0.009402247   0.470557215   0.059565328
H        0.813099383   0.697455688   0.066234164
H        0.423369623   0.922990711   0.757170565
H        0.509329160   0.029666762   0.940175652
H        0.313030787   0.802777452   0.933747389
H        0.076429825   0.077147472   0.257312547
H        0.990570702   0.970428917   0.440311130
H        0.186915213   0.197605012   0.433903229
  new positions in cart coord (alat unit)
C        0.651618014   0.554561604   1.051045649
C        0.883282110   0.686881152   0.209344525
C        0.371406082   1.175619720   1.473708388
C        0.139925456   0.066327707   0.632346701
N        0.881250464   0.727208429   1.053111902
N        0.653502745   0.514337092   0.211529297
N        0.141890625   0.106529057   1.471712138
N        0.369686062   1.135225228   0.630185120
O        0.013419026   0.709661754   0.871239346
O        0.903509050   0.884443584   1.231596584
O        0.498201010   0.531826338   0.029604265
O        0.631235943   0.357177117   0.389999887
O        1.009747858   0.088933079   1.653603340
O        0.119588877   0.263688138   1.293224115
O        0.525029325   1.152545828   0.812017651
O        0.391928050   0.978004455   0.451617797
H        0.589953329   0.525022661   1.250079592
H        0.502028585   0.657282775   0.941925811
H        0.702895204   0.375536378   0.953107169
H        0.945023968   0.716408836   0.408604451
H        0.009621216   0.584169268   0.100260439
H        0.831983609   0.865851353   0.111485238
H        0.433203479   1.145837031   1.274484378
H        0.521158338   0.036826587   1.582525170
H        0.320302098   0.996598476   1.571702799
H        0.078205065   0.095773231   0.433114156
H        1.013577050   1.204730569   0.741139427
H        0.191256601   0.245313734   0.730355327

     Ekin =     0.00586017 Ryd   T =   23.5 K  Etot =  -393.59637626

     second order charge density extrapolation
  NEW K-POINTS
   0.2443256   0.2013788   0.1485250   0.5000000
   0.2443257   0.2013782  -0.1485242   0.5000000
   0.2443260  -0.2013786   0.1485241   0.5000000
   0.2443261  -0.2013793  -0.1485251   0.5000000

     extrapolated charge   96.23120, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1070.42 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1072.09 secs

     total energy              =  -393.59974158 ryd
     estimated scf accuracy    <     0.00186996 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.95E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is   1074.50 secs

     total energy              =  -393.60218136 ryd
     estimated scf accuracy    <     0.00584237 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.95E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1076.15 secs

     total energy              =  -393.60251164 ryd
     estimated scf accuracy    <     0.00075070 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.82E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1077.39 secs

     total energy              =  -393.60241978 ryd
     estimated scf accuracy    <     0.00035533 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.70E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1078.90 secs

     total energy              =  -393.60243676 ryd
     estimated scf accuracy    <     0.00006542 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.81E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1080.29 secs

     total energy              =  -393.60243149 ryd
     estimated scf accuracy    <     0.00002029 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.11E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1082.16 secs

     total energy              =  -393.60243747 ryd
     estimated scf accuracy    <     0.00000040 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.21E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1084.78 secs

     total energy              =  -393.60243738 ryd
     estimated scf accuracy    <     0.00000139 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1086.61 secs

     total energy              =  -393.60243733 ryd
     estimated scf accuracy    <     0.00000035 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.62E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is   1088.19 secs

     total energy              =  -393.60243737 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.69E-11,  avg # of iterations =  2.8

     total cpu time spent up to now is   1089.74 secs

     total energy              =  -393.60243737 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.77E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1091.17 secs

     total energy              =  -393.60243737 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-11,  avg # of iterations =  1.2

     total cpu time spent up to now is   1092.43 secs

     total energy              =  -393.60243737 ryd
     estimated scf accuracy    <        3.9E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.07E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1094.28 secs

     total energy              =  -393.60243737 ryd
     estimated scf accuracy    <        4.0E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.12E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1096.03 secs

     total energy              =  -393.60243737 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.24E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1097.63 secs

     total energy              =  -393.60243737 ryd
     estimated scf accuracy    <        1.0E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1099.71 secs

     End of self-consistent calculation

!    total energy              =  -393.60243737 ryd
     estimated scf accuracy    <        5.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00161765    0.00278818    0.00114103
     atom   2 type  1   force =    -0.00147785   -0.00284548    0.00310239
     atom   3 type  1   force =    -0.00052949    0.00151173   -0.00284922
     atom   4 type  1   force =     0.00165788   -0.00277721   -0.00263019
     atom   5 type  3   force =     0.00133002   -0.00055617   -0.00140429
     atom   6 type  3   force =    -0.00061086    0.00079617   -0.00189743
     atom   7 type  3   force =    -0.00165949   -0.00032588    0.00156786
     atom   8 type  3   force =     0.00076107   -0.00025548    0.00051415
     atom   9 type  4   force =    -0.00121935    0.00016751    0.00086783
     atom  10 type  4   force =     0.00095162   -0.00157217   -0.00100477
     atom  11 type  4   force =     0.00092684   -0.00010429    0.00068415
     atom  12 type  4   force =    -0.00110063    0.00119387   -0.00042536
     atom  13 type  4   force =     0.00110435    0.00018997   -0.00079703
     atom  14 type  4   force =    -0.00119466   -0.00098816    0.00054362
     atom  15 type  4   force =    -0.00076678    0.00013442   -0.00022778
     atom  16 type  4   force =     0.00089285    0.00198021    0.00119866
     atom  17 type  2   force =     0.00031660    0.00054446   -0.00008103
     atom  18 type  2   force =     0.00040719   -0.00002648    0.00089417
     atom  19 type  2   force =     0.00032563    0.00046497    0.00020016
     atom  20 type  2   force =    -0.00074935   -0.00071303   -0.00156132
     atom  21 type  2   force =    -0.00033649   -0.00017963    0.00075520
     atom  22 type  2   force =    -0.00038184    0.00000273   -0.00002257
     atom  23 type  2   force =    -0.00098157    0.00085134    0.00156398
     atom  24 type  2   force =    -0.00017395    0.00029605   -0.00051532
     atom  25 type  2   force =    -0.00028848    0.00032631   -0.00007011
     atom  26 type  2   force =     0.00078359   -0.00048739    0.00126093
     atom  27 type  2   force =     0.00037835    0.00012680   -0.00057285
     atom  28 type  2   force =     0.00001713   -0.00054336   -0.00023482

     Total force =     0.010529     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.66
   0.00001445  -0.00000085   0.00000051          2.13     -0.12      0.07
  -0.00000085   0.00002099  -0.00000146         -0.12      3.09     -0.22
   0.00000051  -0.00000146   0.00001873          0.07     -0.22      2.76


     Entering Dynamics;  it =    32   time =  0.04501 pico-seconds

  new lattice vectors (alat unit) :
   1.023321628   0.000000648   0.000000726
   0.000000780   1.243119751  -0.000005169
   0.000001193  -0.000007061   1.684896204
  new unit-cell volume =   2013.9333 (a.u.)^3
  new positions in cryst coord
C        0.636944661   0.446872097   0.624473926
C        0.863159549   0.553177100   0.124469477
C        0.362934759   0.947072410   0.875392718
C        0.136855123   0.053285109   0.375573020
N        0.861256390   0.585775090   0.625647077
N        0.638666755   0.414309402   0.125663470
N        0.138643952   0.085808854   0.874357319
N        0.361326810   0.914429866   0.374406817
O        0.013087060   0.571647889   0.517614877
O        0.883191783   0.712194931   0.731576690
O        0.486907772   0.428391985   0.017595785
O        0.616640170   0.287924220   0.231645847
O        0.986833501   0.071639722   0.982400725
O        0.116585233   0.212233533   0.768372375
O        0.513068011   0.928399664   0.482410682
O        0.383195903   0.788077666   0.268433853
H        0.576685010   0.423092814   0.742660712
H        0.490778318   0.529448581   0.559798071
H        0.687222567   0.302810672   0.566336870
H        0.923489878   0.577015146   0.242636636
H        0.009277347   0.470490985   0.059743367
H        0.813050295   0.697467440   0.066228090
H        0.423279476   0.923051677   0.757267610
H        0.509225460   0.029817965   0.939986120
H        0.312573473   0.803179300   0.933686734
H        0.076519712   0.077103530   0.257409100
H        0.990737100   0.970478977   0.440162811
H        0.186925728   0.197188168   0.433768919
  new positions in cart coord (alat unit)
C        0.651800341   0.555511534   1.052171900
C        0.883290415   0.687665060   0.209715916
C        0.371400772   1.177318474   1.474941236
C        0.140047297   0.066237208   0.632801380
N        0.881343495   0.728184726   1.054147983
N        0.653561977   0.515035728   0.211728225
N        0.141878465   0.106664597   1.473200985
N        0.369754700   1.136743418   0.630832160
O        0.013393335   0.710623135   0.872124395
O        0.903790682   0.885338992   1.232627747
O        0.498263609   0.532542730   0.029645210
O        0.631021724   0.357923049   0.390298168
O        1.009849294   0.089050457   1.655243598
O        0.119305273   0.263826347   1.294626685
O        0.525034893   1.154108886   0.812807500
O        0.392133591   0.979673265   0.452279385
H        0.590135460   0.525950164   1.251304445
H        0.502225149   0.658164354   0.943199264
H        0.703250629   0.376426374   0.954217777
H        0.945027905   0.717297811   0.408815234
H        0.009494148   0.584876220   0.100658948
H        0.832012575   0.867035610   0.111584443
H        0.433152666   1.147458699   1.275912856
H        0.521102571   0.037060994   1.583779260
H        0.319864936   0.998441662   1.573161310
H        0.078304643   0.095847153   0.433707272
H        1.013843985   1.206419119   0.741624352
H        0.191285811   0.245125564   0.730854722

     Ekin =     0.00595386 Ryd   T =   23.4 K  Etot =  -393.59648351

     second order charge density extrapolation
  NEW K-POINTS
   0.2443022   0.2011074   0.1483778   0.5000000
   0.2443024   0.2011062  -0.1483764   0.5000000
   0.2443025  -0.2011065   0.1483761   0.5000000
   0.2443027  -0.2011077  -0.1483781   0.5000000

     extrapolated charge   96.23467, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1105.16 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1106.83 secs

     total energy              =  -393.59981366 ryd
     estimated scf accuracy    <     0.00196400 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.05E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1109.17 secs

     total energy              =  -393.60234539 ryd
     estimated scf accuracy    <     0.00604611 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.05E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1110.83 secs

     total energy              =  -393.60268973 ryd
     estimated scf accuracy    <     0.00076651 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.98E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1112.06 secs

     total energy              =  -393.60260672 ryd
     estimated scf accuracy    <     0.00035522 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.70E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1113.49 secs

     total energy              =  -393.60262054 ryd
     estimated scf accuracy    <     0.00007734 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1114.89 secs

     total energy              =  -393.60261201 ryd
     estimated scf accuracy    <     0.00002943 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.07E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1116.70 secs

     total energy              =  -393.60261764 ryd
     estimated scf accuracy    <     0.00000091 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.46E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1119.33 secs

     total energy              =  -393.60261821 ryd
     estimated scf accuracy    <     0.00000147 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.46E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1120.82 secs

     total energy              =  -393.60261797 ryd
     estimated scf accuracy    <     0.00000066 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.86E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1122.43 secs

     total energy              =  -393.60261806 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.12E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1123.96 secs

     total energy              =  -393.60261806 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.28E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is   1125.35 secs

     total energy              =  -393.60261806 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.49E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is   1126.58 secs

     total energy              =  -393.60261806 ryd
     estimated scf accuracy    <        6.3E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.55E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1128.40 secs

     total energy              =  -393.60261806 ryd
     estimated scf accuracy    <        6.0E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.23E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1130.14 secs

     total energy              =  -393.60261806 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.25E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1132.38 secs

     total energy              =  -393.60261806 ryd
     estimated scf accuracy    <        7.6E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.91E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1134.02 secs

     End of self-consistent calculation

!    total energy              =  -393.60261806 ryd
     estimated scf accuracy    <        7.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00198413    0.00184311    0.00174273
     atom   2 type  1   force =    -0.00234214   -0.00077624    0.00065961
     atom   3 type  1   force =    -0.00133340    0.00199012   -0.00060132
     atom   4 type  1   force =     0.00179071   -0.00303129   -0.00193415
     atom   5 type  3   force =     0.00241135   -0.00072652   -0.00229137
     atom   6 type  3   force =    -0.00208724    0.00071012   -0.00198465
     atom   7 type  3   force =    -0.00286470    0.00027211    0.00106189
     atom   8 type  3   force =     0.00122188    0.00070606    0.00134813
     atom   9 type  4   force =    -0.00194083    0.00024208    0.00156737
     atom  10 type  4   force =     0.00079635   -0.00134949   -0.00069392
     atom  11 type  4   force =     0.00199741   -0.00026259    0.00165592
     atom  12 type  4   force =    -0.00063125    0.00187349   -0.00116876
     atom  13 type  4   force =     0.00218813    0.00024477   -0.00170742
     atom  14 type  4   force =    -0.00075939   -0.00179156    0.00144674
     atom  15 type  4   force =    -0.00127651    0.00000600   -0.00066333
     atom  16 type  4   force =     0.00094837    0.00122760    0.00044155
     atom  17 type  2   force =     0.00054784    0.00058529   -0.00062705
     atom  18 type  2   force =    -0.00017906    0.00024497    0.00039702
     atom  19 type  2   force =     0.00000281    0.00100067    0.00048622
     atom  20 type  2   force =    -0.00062481   -0.00069370   -0.00061065
     atom  21 type  2   force =    -0.00018447   -0.00006885    0.00068552
     atom  22 type  2   force =     0.00022831   -0.00265883    0.00133792
     atom  23 type  2   force =    -0.00079277    0.00070293    0.00035913
     atom  24 type  2   force =    -0.00033559   -0.00021325   -0.00068740
     atom  25 type  2   force =     0.00028400    0.00067449   -0.00038187
     atom  26 type  2   force =     0.00071713   -0.00059877    0.00055591
     atom  27 type  2   force =    -0.00004292   -0.00013299   -0.00042728
     atom  28 type  2   force =     0.00027669   -0.00001976    0.00003349

     Total force =     0.011382     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.18
   0.00001184  -0.00000041   0.00000097          1.74     -0.06      0.14
  -0.00000041   0.00001650   0.00000181         -0.06      2.43      0.27
   0.00000097   0.00000181   0.00001604          0.14      0.27      2.36


     Entering Dynamics;  it =    33   time =  0.04646 pico-seconds

  new lattice vectors (alat unit) :
   1.023432548   0.000000266   0.000001825
   0.000000320   1.244812685  -0.000003788
   0.000002999  -0.000005173   1.686580394
  new unit-cell volume =   2018.9106 (a.u.)^3
  new positions in cryst coord
C        0.637103880   0.446988073   0.624558213
C        0.863001273   0.553139186   0.124492660
C        0.362834319   0.947192768   0.875369922
C        0.136988086   0.053103274   0.375488330
N        0.861282909   0.585768686   0.625631903
N        0.638644165   0.414315152   0.125651405
N        0.138593429   0.085813307   0.874367918
N        0.361354154   0.914443708   0.374425288
O        0.013049378   0.571651707   0.517633334
O        0.883392704   0.711939489   0.731479057
O        0.486934809   0.428389068   0.017609395
O        0.616543269   0.288151267   0.231537036
O        0.986851514   0.071641319   0.982392174
O        0.116479780   0.212035532   0.768493791
O        0.513019772   0.928399648   0.482395475
O        0.383460679   0.788325750   0.268497040
H        0.576845946   0.423230021   0.742546088
H        0.490676254   0.529556173   0.559915206
H        0.687218314   0.303192305   0.566474500
H        0.923313794   0.576853228   0.242541184
H        0.009177421   0.470462111   0.059971876
H        0.813077167   0.697269469   0.066301801
H        0.423083315   0.923194555   0.757309830
H        0.509081107   0.029735150   0.939809786
H        0.312706138   0.803419206   0.933583858
H        0.076704744   0.076974507   0.257489066
H        0.990706817   0.970415457   0.440025633
H        0.186943485   0.197194993   0.433772713
  new positions in cart coord (alat unit)
C        0.652034863   0.556413362   1.053367106
C        0.883224142   0.688554261   0.209966360
C        0.371339380   1.179073140   1.476378821
C        0.140199209   0.066101723   0.633291304
N        0.881467026   0.729169284   1.055177854
N        0.653609734   0.515744276   0.211920793
N        0.141843676   0.106817006   1.474691716
N        0.369823019   1.138309287   0.631495545
O        0.013356894   0.711596622   0.873028090
O        0.904095268   0.886227758   1.233697151
O        0.498345122   0.533264185   0.029698926
O        0.630991235   0.358693319   0.390505860
O        1.009978929   0.089175203   1.656884908
O        0.119211571   0.263940575   1.296125970
O        0.525042877   1.155681299   0.813596170
O        0.392447198   0.981316607   0.452839557
H        0.590365278   0.526838411   1.252363123
H        0.502175897   0.659195476   0.944340899
H        0.703323386   0.377414880   0.955404891
H        0.944950301   0.718073206   0.409064706
H        0.009392802   0.585636895   0.101145625
H        0.832130059   0.867969753   0.111822160
H        0.432999802   1.149200487   1.277261186
H        0.521013002   0.037009965   1.585065575
H        0.320036697   1.000101673   1.574561757
H        0.078502928   0.095817531   0.434275858
H        1.013923232   1.207983459   0.742136737
H        0.191325412   0.245468634   0.731592148

     Ekin =     0.00591098 Ryd   T =   23.3 K  Etot =  -393.59670708

     second order charge density extrapolation
  NEW K-POINTS
   0.2442757   0.2008338   0.1482291   0.5000000
   0.2442762   0.2008329  -0.1482287   0.5000000
   0.2442758  -0.2008330   0.1482279   0.5000000
   0.2442763  -0.2008339  -0.1482300   0.5000000

     extrapolated charge   96.23690, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1139.53 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1141.20 secs

     total energy              =  -393.59994196 ryd
     estimated scf accuracy    <     0.00197727 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.06E-06,  avg # of iterations =  3.5

     total cpu time spent up to now is   1143.67 secs

     total energy              =  -393.60250928 ryd
     estimated scf accuracy    <     0.00616622 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.06E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1145.32 secs

     total energy              =  -393.60285218 ryd
     estimated scf accuracy    <     0.00078839 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.21E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1146.55 secs

     total energy              =  -393.60276383 ryd
     estimated scf accuracy    <     0.00035727 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.72E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1148.03 secs

     total energy              =  -393.60278150 ryd
     estimated scf accuracy    <     0.00006605 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.88E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1149.46 secs

     total energy              =  -393.60277872 ryd
     estimated scf accuracy    <     0.00001877 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.96E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1151.30 secs

     total energy              =  -393.60278265 ryd
     estimated scf accuracy    <     0.00000057 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.93E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1153.80 secs

     total energy              =  -393.60278279 ryd
     estimated scf accuracy    <     0.00000085 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.93E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1155.37 secs

     total energy              =  -393.60278276 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.55E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1156.99 secs

     total energy              =  -393.60278280 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.02E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1158.43 secs

     total energy              =  -393.60278279 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is   1159.65 secs

     total energy              =  -393.60278279 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.69E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1161.03 secs

     total energy              =  -393.60278279 ryd
     estimated scf accuracy    <        3.2E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.38E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1162.89 secs

     total energy              =  -393.60278279 ryd
     estimated scf accuracy    <        4.4E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.54E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1164.59 secs

     total energy              =  -393.60278279 ryd
     estimated scf accuracy    <        6.6E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.83E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1166.61 secs

     total energy              =  -393.60278279 ryd
     estimated scf accuracy    <        4.9E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.08E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   1168.24 secs

     End of self-consistent calculation

!    total energy              =  -393.60278279 ryd
     estimated scf accuracy    <        2.2E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00044793    0.00348739    0.00021851
     atom   2 type  1   force =    -0.00206785   -0.00126989    0.00077354
     atom   3 type  1   force =    -0.00169028    0.00159451   -0.00155114
     atom   4 type  1   force =     0.00166932   -0.00073921    0.00052006
     atom   5 type  3   force =     0.00315852   -0.00103755   -0.00261387
     atom   6 type  3   force =    -0.00284896    0.00133300   -0.00274244
     atom   7 type  3   force =    -0.00332977   -0.00025581    0.00194171
     atom   8 type  3   force =     0.00218587    0.00055261    0.00127080
     atom   9 type  4   force =    -0.00240054    0.00032834    0.00194235
     atom  10 type  4   force =     0.00061483   -0.00126113   -0.00061874
     atom  11 type  4   force =     0.00252697   -0.00047534    0.00231286
     atom  12 type  4   force =    -0.00052252    0.00183643   -0.00115337
     atom  13 type  4   force =     0.00268491    0.00042369   -0.00239840
     atom  14 type  4   force =    -0.00073699   -0.00174469    0.00137561
     atom  15 type  4   force =    -0.00175705   -0.00010059   -0.00106568
     atom  16 type  4   force =     0.00060560    0.00165870    0.00089911
     atom  17 type  2   force =     0.00040969    0.00053281    0.00024246
     atom  18 type  2   force =     0.00107634   -0.00064375    0.00128491
     atom  19 type  2   force =     0.00029355    0.00041607    0.00009407
     atom  20 type  2   force =    -0.00066643   -0.00053901   -0.00039922
     atom  21 type  2   force =    -0.00008830    0.00002034    0.00048510
     atom  22 type  2   force =     0.00007057   -0.00277707    0.00130069
     atom  23 type  2   force =    -0.00087172    0.00077823    0.00067708
     atom  24 type  2   force =     0.00037904    0.00032565   -0.00020650
     atom  25 type  2   force =     0.00000894    0.00078225   -0.00035745
     atom  26 type  2   force =     0.00064267   -0.00063165    0.00002886
     atom  27 type  2   force =     0.00053613    0.00026834   -0.00084301
     atom  28 type  2   force =    -0.00033046   -0.00286267   -0.00141789

     Total force =     0.013135     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.70
   0.00000953  -0.00000035   0.00000056          1.40     -0.05      0.08
  -0.00000035   0.00001195   0.00000165         -0.05      1.76      0.24
   0.00000056   0.00000165   0.00001313          0.08      0.24      1.93


     Entering Dynamics;  it =    34   time =  0.04792 pico-seconds

  new lattice vectors (alat unit) :
   1.023554091  -0.000000430   0.000003338
  -0.000000518   1.246516702  -0.000002633
   0.000005486  -0.000003596   1.688273403
  new unit-cell volume =   2023.9440 (a.u.)^3
  new positions in cryst coord
C        0.637126566   0.447147907   0.624563173
C        0.862851716   0.553063728   0.124526450
C        0.362719851   0.947278031   0.875305938
C        0.137139377   0.053056253   0.375520953
N        0.861333067   0.585755129   0.625607011
N        0.638603208   0.414331118   0.125627528
N        0.138525533   0.085808504   0.874392310
N        0.361405112   0.914453772   0.374442679
O        0.012996922   0.571657585   0.517658952
O        0.883571485   0.711667804   0.731377912
O        0.486976059   0.428382619   0.017632329
O        0.616455290   0.288390182   0.231424349
O        0.986884886   0.071645720   0.982373977
O        0.116366147   0.211827116   0.768616886
O        0.512962648   0.928396894   0.482374539
O        0.383586973   0.788592345   0.268608859
H        0.576968729   0.423361801   0.742600395
H        0.490802788   0.529491815   0.560000536
H        0.687491155   0.303486496   0.566520042
H        0.923031993   0.576670464   0.242441950
H        0.009099616   0.470479096   0.060230652
H        0.813087684   0.696845593   0.066447549
H        0.422830201   0.923379075   0.757431411
H        0.509111289   0.029755663   0.939808603
H        0.312705889   0.803733862   0.933478398
H        0.076942689   0.076782305   0.257489727
H        0.990839192   0.970471840   0.439904978
H        0.186907979   0.196974487   0.433691679
  new positions in cart coord (alat unit)
C        0.652136699   0.557374814   1.054434342
C        0.883175801   0.689402356   0.210236118
C        0.371267699   1.180794584   1.477754451
C        0.140371603   0.066134096   0.633982354
N        0.881624114   0.730150931   1.056197011
N        0.653645401   0.516469932   0.212094655
N        0.141793129   0.106958530   1.476213518
N        0.369919262   1.139880398   0.632160415
O        0.013305597   0.712578860   0.873948378
O        0.904386852   0.887102794   1.234766952
O        0.498446213   0.533985817   0.029768689
O        0.630976454   0.359482081   0.390708872
O        1.010135415   0.089303629   1.658518964
O        0.119111153   0.264043224   1.297635276
O        0.525047182   1.157260280   0.814379373
O        0.392623081   0.982992399   0.453484396
H        0.590562558   0.527724637   1.253713307
H        0.502366000   0.660018166   0.945434256
H        0.703687335   0.378298653   0.956442215
H        0.944774204   0.718828096   0.409309859
H        0.009314036   0.586459831   0.101684599
H        0.832239229   0.868629082   0.112182509
H        0.432793259   1.151004533   1.278750286
H        0.521108084   0.037087332   1.586655490
H        0.320076098   1.001864191   1.575965680
H        0.078756377   0.095709466   0.434713112
H        1.014179420   1.209707349   0.742680626
H        0.191312704   0.245530348   0.732190231

     Ekin =     0.00589178 Ryd   T =   23.3 K  Etot =  -393.59689101

     second order charge density extrapolation
  NEW K-POINTS
   0.2442466   0.2005593   0.1480799   0.5000000
   0.2442476   0.2005587  -0.1480806   0.5000000
   0.2442464  -0.2005585   0.1480791   0.5000000
   0.2442474  -0.2005591  -0.1480815   0.5000000

     extrapolated charge   96.23818, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1173.72 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1175.39 secs

     total energy              =  -393.60015510 ryd
     estimated scf accuracy    <     0.00190510 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is   1177.96 secs

     total energy              =  -393.60269678 ryd
     estimated scf accuracy    <     0.00613323 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1179.61 secs

     total energy              =  -393.60305802 ryd
     estimated scf accuracy    <     0.00080523 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.39E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1180.84 secs

     total energy              =  -393.60294966 ryd
     estimated scf accuracy    <     0.00043441 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.53E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1182.21 secs

     total energy              =  -393.60293296 ryd
     estimated scf accuracy    <     0.00011583 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1184.04 secs

     total energy              =  -393.60295047 ryd
     estimated scf accuracy    <     0.00000879 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.15E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1185.98 secs

     total energy              =  -393.60295341 ryd
     estimated scf accuracy    <     0.00000119 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.24E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1187.74 secs

     total energy              =  -393.60295265 ryd
     estimated scf accuracy    <     0.00000209 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.24E-09,  avg # of iterations =  3.8

     total cpu time spent up to now is   1189.69 secs

     total energy              =  -393.60295288 ryd
     estimated scf accuracy    <     0.00000021 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.22E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1191.33 secs

     total energy              =  -393.60295289 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.01E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1193.13 secs

     total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        5.6E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.83E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1195.06 secs

     total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        3.0E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.14E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1196.60 secs

     total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        1.4E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1198.61 secs

     total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        9.9E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.03E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1200.52 secs

     total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        3.9E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.05E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1202.27 secs

     total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        2.6E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.72E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1204.29 secs

     total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        1.7E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.81E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1206.03 secs

     End of self-consistent calculation

!    total energy              =  -393.60295290 ryd
     estimated scf accuracy    <        2.4E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00121293    0.00216952    0.00168951
     atom   2 type  1   force =    -0.00187736   -0.00271766    0.00138277
     atom   3 type  1   force =    -0.00088940    0.00301070    0.00026105
     atom   4 type  1   force =     0.00119607   -0.00121724   -0.00143118
     atom   5 type  3   force =     0.00317654   -0.00118413   -0.00280944
     atom   6 type  3   force =    -0.00316044    0.00166444   -0.00307076
     atom   7 type  3   force =    -0.00336950   -0.00067508    0.00220140
     atom   8 type  3   force =     0.00242705    0.00134426    0.00207170
     atom   9 type  4   force =    -0.00249258    0.00036392    0.00204504
     atom  10 type  4   force =     0.00055257   -0.00117839   -0.00046031
     atom  11 type  4   force =     0.00271311   -0.00060174    0.00259096
     atom  12 type  4   force =    -0.00052340    0.00177154   -0.00111864
     atom  13 type  4   force =     0.00286696    0.00054365   -0.00264058
     atom  14 type  4   force =    -0.00073772   -0.00171505    0.00135252
     atom  15 type  4   force =    -0.00177464   -0.00030219   -0.00125353
     atom  16 type  4   force =     0.00051939    0.00144730    0.00060202
     atom  17 type  2   force =     0.00078880    0.00074802   -0.00135176
     atom  18 type  2   force =     0.00040771   -0.00023462    0.00089475
     atom  19 type  2   force =    -0.00009949    0.00113168    0.00056141
     atom  20 type  2   force =    -0.00055232   -0.00035725    0.00012994
     atom  21 type  2   force =     0.00021173   -0.00014210    0.00014746
     atom  22 type  2   force =    -0.00039194   -0.00147338    0.00052533
     atom  23 type  2   force =    -0.00048415    0.00064292   -0.00029354
     atom  24 type  2   force =    -0.00068591   -0.00041511   -0.00114891
     atom  25 type  2   force =    -0.00021710    0.00048948   -0.00024357
     atom  26 type  2   force =     0.00089577   -0.00065317    0.00125003
     atom  27 type  2   force =     0.00028232    0.00015152   -0.00066758
     atom  28 type  2   force =     0.00000503   -0.00261183   -0.00121610

     Total force =     0.013795     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.52
   0.00000883  -0.00000082   0.00000049          1.30     -0.12      0.07
  -0.00000082   0.00001166   0.00000083         -0.12      1.72      0.12
   0.00000049   0.00000083   0.00001060          0.07      0.12      1.56


     Entering Dynamics;  it =    35   time =  0.04937 pico-seconds

  new lattice vectors (alat unit) :
   1.023685471  -0.000001893   0.000005217
  -0.000002277   1.248231588  -0.000000908
   0.000008573  -0.000001240   1.689973572
  new unit-cell volume =   2029.0298 (a.u.)^3
  new positions in cryst coord
C        0.637199976   0.447249382   0.624625444
C        0.862747752   0.552939466   0.124573111
C        0.362679525   0.947393780   0.875315599
C        0.137188819   0.053014339   0.375482495
N        0.861403594   0.585733543   0.625569240
N        0.638540678   0.414358172   0.125590830
N        0.138436924   0.085793588   0.874427381
N        0.361462166   0.914480256   0.374472510
O        0.012929422   0.571665620   0.517692314
O        0.883756115   0.711381587   0.731294777
O        0.487033138   0.428372220   0.017665270
O        0.616360372   0.288636065   0.231307319
O        0.986935469   0.071653627   0.982345805
O        0.116245760   0.211611463   0.768744785
O        0.512897946   0.928387723   0.482346962
O        0.383724402   0.788877766   0.268696356
H        0.577065632   0.423434839   0.742490219
H        0.490914809   0.529439907   0.560159676
H        0.687449682   0.303818046   0.566643378
H        0.922716435   0.576507300   0.242493711
H        0.009223130   0.470411360   0.060274290
H        0.812902072   0.696319872   0.066582989
H        0.422652660   0.923575744   0.757353160
H        0.509049113   0.029723409   0.939753763
H        0.312533129   0.804035596   0.933366317
H        0.077142748   0.076665984   0.257667596
H        0.990957884   0.970523641   0.439731661
H        0.186914494   0.196542242   0.433543762
  new positions in cart coord (alat unit)
C        0.652296694   0.558268827   1.055603411
C        0.883182148   0.690194720   0.210529265
C        0.371275108   1.182565071   1.479261262
C        0.140441299   0.066173448   0.634556161
N        0.881810373   0.731128704   1.057199446
N        0.653664948   0.517213595   0.212248138
N        0.141723169   0.107088920   1.477759809
N        0.370024695   1.141481994   0.632849701
O        0.013238798   0.713570418   0.874885878
O        0.904692944   0.887966388   1.235872812
O        0.498567924   0.534706793   0.029855991
O        0.630960484   0.360283201   0.390906209
O        1.010319759   0.089437235   1.660143533
O        0.119005205   0.264138939   1.299158785
O        0.525048196   1.158841313   0.815155451
O        0.392813602   0.984701087   0.454091027
H        0.590739105   0.528542729   1.254791474
H        0.502545954   0.660861992   0.946657128
H        0.703736417   0.379233279   0.957615645
H        0.944572174   0.719612576   0.409812253
H        0.009441030   0.587182227   0.101861579
H        0.832155025   0.869166838   0.112527101
H        0.432667777   1.152834679   1.279908192
H        0.521114170   0.037099570   1.588161652
H        0.319941794   1.003620880   1.577365309
H        0.078971945   0.095696438   0.435451761
H        1.014430748   1.211435844   0.743139175
H        0.191344922   0.245329343   0.732678297

     Ekin =     0.00595167 Ryd   T =   23.2 K  Etot =  -393.59700123

     second order charge density extrapolation
  NEW K-POINTS
   0.2442153   0.2002839   0.1479302   0.5000000
   0.2442168   0.2002837  -0.1479324   0.5000000
   0.2442145  -0.2002828   0.1479299   0.5000000
   0.2442160  -0.2002830  -0.1479327   0.5000000

     extrapolated charge   96.23964, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1211.51 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1213.18 secs

     total energy              =  -393.60026172 ryd
     estimated scf accuracy    <     0.00196709 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.05E-06,  avg # of iterations =  3.5

     total cpu time spent up to now is   1215.64 secs

     total energy              =  -393.60285873 ryd
     estimated scf accuracy    <     0.00628328 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.05E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1217.30 secs

     total energy              =  -393.60323443 ryd
     estimated scf accuracy    <     0.00081647 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.50E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1218.52 secs

     total energy              =  -393.60312120 ryd
     estimated scf accuracy    <     0.00044125 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.60E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1219.89 secs

     total energy              =  -393.60310618 ryd
     estimated scf accuracy    <     0.00011178 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.16E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1221.75 secs

     total energy              =  -393.60312585 ryd
     estimated scf accuracy    <     0.00000673 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.01E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is   1223.60 secs

     total energy              =  -393.60312784 ryd
     estimated scf accuracy    <     0.00000098 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1225.28 secs

     total energy              =  -393.60312734 ryd
     estimated scf accuracy    <     0.00000130 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-09,  avg # of iterations =  3.8

     total cpu time spent up to now is   1227.22 secs

     total energy              =  -393.60312754 ryd
     estimated scf accuracy    <     0.00000015 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is   1228.99 secs

     total energy              =  -393.60312755 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.01E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1230.80 secs

     total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        8.1E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.41E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is   1232.55 secs

     total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        3.3E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.40E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1234.20 secs

     total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        8.6E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.95E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1236.25 secs

     total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        8.0E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.31E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1238.26 secs

     total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        4.1E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.32E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1240.03 secs

     total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        1.8E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.90E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1242.18 secs

     total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        1.2E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.30E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1244.02 secs

     End of self-consistent calculation

!    total energy              =  -393.60312756 ryd
     estimated scf accuracy    <        7.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00151230    0.00254438    0.00134985
     atom   2 type  1   force =    -0.00042316   -0.00464122    0.00186700
     atom   3 type  1   force =    -0.00092573    0.00301355   -0.00168440
     atom   4 type  1   force =     0.00180026   -0.00296258   -0.00112748
     atom   5 type  3   force =     0.00290958   -0.00147327   -0.00219817
     atom   6 type  3   force =    -0.00289584    0.00162884   -0.00289138
     atom   7 type  3   force =    -0.00287940   -0.00086015    0.00220618
     atom   8 type  3   force =     0.00224069    0.00175729    0.00189286
     atom   9 type  4   force =    -0.00234574    0.00040331    0.00178419
     atom  10 type  4   force =     0.00045635   -0.00126403   -0.00060004
     atom  11 type  4   force =     0.00256060   -0.00062037    0.00245602
     atom  12 type  4   force =    -0.00061859    0.00169280   -0.00104958
     atom  13 type  4   force =     0.00265645    0.00057504   -0.00252656
     atom  14 type  4   force =    -0.00074738   -0.00174175    0.00130838
     atom  15 type  4   force =    -0.00178370   -0.00038360   -0.00125910
     atom  16 type  4   force =     0.00046284    0.00150502    0.00069068
     atom  17 type  2   force =     0.00075738    0.00079794   -0.00078542
     atom  18 type  2   force =     0.00006559   -0.00001327    0.00068166
     atom  19 type  2   force =     0.00013928    0.00077412    0.00032824
     atom  20 type  2   force =    -0.00063712   -0.00045393   -0.00078719
     atom  21 type  2   force =    -0.00095647    0.00068605    0.00113974
     atom  22 type  2   force =    -0.00059520   -0.00014090   -0.00012457
     atom  23 type  2   force =    -0.00085452    0.00083188    0.00152550
     atom  24 type  2   force =    -0.00056609   -0.00038632   -0.00113796
     atom  25 type  2   force =    -0.00013952    0.00043317   -0.00022995
     atom  26 type  2   force =     0.00052921   -0.00045368   -0.00007090
     atom  27 type  2   force =    -0.00016428   -0.00005870   -0.00034670
     atom  28 type  2   force =     0.00044219   -0.00118960   -0.00041088

     Total force =     0.013897     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.48
   0.00000785   0.00000007   0.00000166          1.16      0.01      0.24
   0.00000007   0.00001278  -0.00000022          0.01      1.88     -0.03
   0.00000166  -0.00000022   0.00000949          0.24     -0.03      1.40


     Entering Dynamics;  it =    36   time =  0.05082 pico-seconds

  new lattice vectors (alat unit) :
   1.023825628  -0.000001776   0.000008335
  -0.000002137   1.249958407  -0.000001292
   0.000013699  -0.000001764   1.691680178
  new unit-cell volume =   2034.1671 (a.u.)^3
  new positions in cryst coord
C        0.637294264   0.447377296   0.624674977
C        0.862731482   0.552773820   0.124622147
C        0.362640490   0.947496222   0.875270854
C        0.137245754   0.052937113   0.375461784
N        0.861496023   0.585695038   0.625527585
N        0.638458968   0.414395651   0.125541657
N        0.138334131   0.085768300   0.874475008
N        0.361531178   0.914524844   0.374507541
O        0.012845613   0.571677360   0.517730454
O        0.883899772   0.711090607   0.731186952
O        0.487105843   0.428357866   0.017707210
O        0.616239965   0.288886053   0.231190431
O        0.987001570   0.071665332   0.982307906
O        0.116118786   0.211383959   0.768873026
O        0.512822479   0.928374516   0.482315057
O        0.383844233   0.789167732   0.268798538
H        0.577261450   0.423604469   0.742373232
H        0.490942277   0.529438134   0.560364752
H        0.687541083   0.304205244   0.566764099
H        0.922544494   0.576407557   0.242356571
H        0.009157353   0.470450013   0.060317807
H        0.812595157   0.696286616   0.066536614
H        0.422540615   0.923662149   0.757486015
H        0.508945961   0.029665227   0.939626195
H        0.312396818   0.804377536   0.933231013
H        0.077350864   0.076519488   0.257635523
H        0.990850979   0.970490806   0.439610043
H        0.187155835   0.196051975   0.433421723
  new positions in cart coord (alat unit)
C        0.652485801   0.559200778   1.056755010
C        0.883287128   0.690942531   0.210827293
C        0.371290592   1.184328679   1.480680153
C        0.140520750   0.066168283   0.635162333
N        0.882029025   0.732091803   1.058199040
N        0.653671489   0.517975972   0.212381120
N        0.141641825   0.107205019   1.479333079
N        0.370148062   1.143116714   0.633548816
O        0.013157538   0.714571986   0.875833714
O        0.904967736   0.888830822   1.236940923
O        0.498710773   0.535428619   0.029958443
O        0.630924819   0.361094048   0.391105032
O        1.010530805   0.089575198   1.661758948
O        0.118895469   0.264219594   1.300687951
O        0.525045419   1.160427769   0.815925897
O        0.392991559   0.986425685   0.454723339
H        0.591024330   0.529485632   1.255862346
H        0.502645830   0.661773786   0.947961351
H        0.703929295   0.380241681   0.958788930
H        0.944526785   0.720483406   0.409996753
H        0.009375354   0.588042827   0.102037907
H        0.831955171   0.870327748   0.112564544
H        0.432616313   1.154537181   1.281426406
H        0.521084727   0.037077738   1.589551213
H        0.319850934   1.005436262   1.578729971
H        0.079197163   0.095645586   0.435837453
H        1.014462574   1.213070605   0.743686601
H        0.191620458   0.245055718   0.733212243

     Ekin =     0.00605397 Ryd   T =   23.2 K  Etot =  -393.59707359

     second order charge density extrapolation
  NEW K-POINTS
   0.2441813   0.2000072   0.1477803   0.5000000
   0.2441838   0.2000069  -0.1477838   0.5000000
   0.2441807  -0.2000061   0.1477799   0.5000000
   0.2441831  -0.2000064  -0.1477843   0.5000000

     extrapolated charge   96.24137, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1249.48 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1251.14 secs

     total energy              =  -393.60036984 ryd
     estimated scf accuracy    <     0.00201289 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.10E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is   1253.72 secs

     total energy              =  -393.60302337 ryd
     estimated scf accuracy    <     0.00637518 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.10E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1255.37 secs

     total energy              =  -393.60337853 ryd
     estimated scf accuracy    <     0.00082829 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.63E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1256.60 secs

     total energy              =  -393.60327305 ryd
     estimated scf accuracy    <     0.00039343 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1258.10 secs

     total energy              =  -393.60329247 ryd
     estimated scf accuracy    <     0.00006635 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.91E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1259.58 secs

     total energy              =  -393.60329187 ryd
     estimated scf accuracy    <     0.00001488 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1261.46 secs

     total energy              =  -393.60329575 ryd
     estimated scf accuracy    <     0.00000038 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.98E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1264.03 secs

     total energy              =  -393.60329576 ryd
     estimated scf accuracy    <     0.00000093 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.98E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1265.82 secs

     total energy              =  -393.60329572 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.62E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1267.47 secs

     total energy              =  -393.60329576 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.79E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1269.11 secs

     total energy              =  -393.60329576 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.47E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1270.57 secs

     total energy              =  -393.60329576 ryd
     estimated scf accuracy    <        9.1E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.44E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is   1271.79 secs

     total energy              =  -393.60329575 ryd
     estimated scf accuracy    <        3.6E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.75E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1273.60 secs

     total energy              =  -393.60329576 ryd
     estimated scf accuracy    <        7.2E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.47E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1275.82 secs

     total energy              =  -393.60329576 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.47E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1277.51 secs

     End of self-consistent calculation

!    total energy              =  -393.60329576 ryd
     estimated scf accuracy    <        5.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00171308    0.00303707    0.00092567
     atom   2 type  1   force =    -0.00200328   -0.00169501   -0.00085219
     atom   3 type  1   force =    -0.00173357    0.00328123   -0.00121347
     atom   4 type  1   force =     0.00101910   -0.00471043   -0.00228505
     atom   5 type  3   force =     0.00224332   -0.00164510   -0.00167216
     atom   6 type  3   force =    -0.00221527    0.00151592   -0.00215367
     atom   7 type  3   force =    -0.00201170   -0.00098947    0.00144541
     atom   8 type  3   force =     0.00171985    0.00180648    0.00161739
     atom   9 type  4   force =    -0.00184881    0.00036958    0.00123712
     atom  10 type  4   force =     0.00051032   -0.00110247   -0.00042100
     atom  11 type  4   force =     0.00215391   -0.00056197    0.00197088
     atom  12 type  4   force =    -0.00065729    0.00177669   -0.00107011
     atom  13 type  4   force =     0.00221141    0.00053299   -0.00203199
     atom  14 type  4   force =    -0.00076907   -0.00178799    0.00133283
     atom  15 type  4   force =    -0.00153803   -0.00036900   -0.00101808
     atom  16 type  4   force =     0.00050305    0.00147761    0.00063374
     atom  17 type  2   force =     0.00064068    0.00067857   -0.00006688
     atom  18 type  2   force =    -0.00000730    0.00005757    0.00049407
     atom  19 type  2   force =     0.00019819    0.00032691    0.00006106
     atom  20 type  2   force =    -0.00036839   -0.00042564    0.00003568
     atom  21 type  2   force =    -0.00087809    0.00066743    0.00115145
     atom  22 type  2   force =     0.00043789   -0.00312167    0.00154809
     atom  23 type  2   force =    -0.00073511    0.00084457    0.00082237
     atom  24 type  2   force =    -0.00022904   -0.00018224   -0.00087611
     atom  25 type  2   force =    -0.00014861    0.00015035   -0.00003423
     atom  26 type  2   force =     0.00076707   -0.00048618    0.00096149
     atom  27 type  2   force =     0.00049364    0.00044935   -0.00077834
     atom  28 type  2   force =     0.00053205    0.00010484    0.00023603

     Total force =     0.012909     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.43
   0.00000718   0.00000105   0.00000127          1.06      0.16      0.19
   0.00000105   0.00001106   0.00000240          0.16      1.63      0.35
   0.00000127   0.00000240   0.00001095          0.19      0.35      1.61


     Entering Dynamics;  it =    37   time =  0.05227 pico-seconds

  new lattice vectors (alat unit) :
   1.023973849  -0.000000809   0.000012406
  -0.000000973   1.251695632   0.000000380
   0.000020387   0.000000519   1.693394219
  new unit-cell volume =   2039.3534 (a.u.)^3
  new positions in cryst coord
C        0.637403185   0.447532979   0.624709413
C        0.862634704   0.552714331   0.124594959
C        0.362560255   0.947617571   0.875238253
C        0.137273433   0.052826992   0.375421908
N        0.861597173   0.585634321   0.625482488
N        0.638363416   0.414448913   0.125486082
N        0.138220266   0.085722429   0.874523689
N        0.361603852   0.914587208   0.374548652
O        0.012747144   0.571693265   0.517769569
O        0.884089880   0.710800026   0.731104407
O        0.487193356   0.428339384   0.017755065
O        0.616113694   0.289145936   0.231072499
O        0.987082312   0.071681132   0.982263499
O        0.115986331   0.211147956   0.769005557
O        0.512736235   0.928357851   0.482281104
O        0.383981274   0.789464755   0.268894788
H        0.577529198   0.423834618   0.742364357
H        0.490935245   0.529476266   0.560595197
H        0.687814834   0.304552508   0.566808830
H        0.922388306   0.576257175   0.242375482
H        0.009012947   0.470540128   0.060433310
H        0.812643144   0.696065322   0.066619713
H        0.422332162   0.923859482   0.757620558
H        0.508867928   0.029614150   0.939436314
H        0.312081067   0.804614814   0.933194930
H        0.077506516   0.076441135   0.257761068
H        0.990943100   0.970558373   0.439528628
H        0.187210311   0.196079259   0.433442592
  new positions in cart coord (alat unit)
C        0.652696493   0.560174883   1.057887386
C        0.883317381   0.691829481   0.210999294
C        0.371269142   1.186128935   1.482128256
C        0.140572008   0.066123399   0.635739012
N        0.882265155   0.733035549   1.059199340
N        0.653669599   0.518763443   0.212505482
N        0.141551684   0.107298733   1.480915108
N        0.370279634   1.144784716   0.634263356
O        0.013062742   0.715586221   0.876788370
O        0.905299130   0.889704952   1.238059214
O        0.498873201   0.536150151   0.030072532
O        0.630888740   0.361922326   0.391304588
O        1.010766430   0.089722672   1.663371604
O        0.118782442   0.264293279   1.302231085
O        0.525037425   1.162021303   0.816698747
O        0.393191497   0.988169415   0.455349942
H        0.591389518   0.530511859   1.257122836
H        0.502715766   0.662743023   0.949314958
H        0.704315663   0.381206782   0.959839444
H        0.944505884   0.721297968   0.410448903
H        0.009229796   0.588973047   0.102337709
H        0.832126008   0.871261301   0.112823782
H        0.432471636   1.156390929   1.282955863
H        0.521086574   0.037067978   1.590842348
H        0.319581093   1.007133080   1.580271077
H        0.079369826   0.095681106   0.436492093
H        1.014707836   1.214843102   0.744307899
H        0.191707109   0.245431626   0.733991577

     Ekin =     0.00616225 Ryd   T =   23.2 K  Etot =  -393.59713351

     second order charge density extrapolation
  NEW K-POINTS
   0.2441452   0.1997292   0.1476295   0.5000000
   0.2441488   0.1997293  -0.1476355   0.5000000
   0.2441449  -0.1997289   0.1476296   0.5000000
   0.2441485  -0.1997288  -0.1476354   0.5000000

     extrapolated charge   96.24297, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1283.04 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1284.72 secs

     total energy              =  -393.60047354 ryd
     estimated scf accuracy    <     0.00206400 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is   1287.13 secs

     total energy              =  -393.60318096 ryd
     estimated scf accuracy    <     0.00647297 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1288.79 secs

     total energy              =  -393.60352583 ryd
     estimated scf accuracy    <     0.00083789 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.73E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1290.01 secs

     total energy              =  -393.60343786 ryd
     estimated scf accuracy    <     0.00036130 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.76E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1291.51 secs

     total energy              =  -393.60346550 ryd
     estimated scf accuracy    <     0.00006234 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1292.86 secs

     total energy              =  -393.60345449 ryd
     estimated scf accuracy    <     0.00003200 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.33E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is   1294.58 secs

     total energy              =  -393.60345916 ryd
     estimated scf accuracy    <     0.00000165 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.72E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1296.81 secs

     total energy              =  -393.60346001 ryd
     estimated scf accuracy    <     0.00000141 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1298.17 secs

     total energy              =  -393.60345997 ryd
     estimated scf accuracy    <     0.00000039 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1299.72 secs

     total energy              =  -393.60346000 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.36E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is   1301.05 secs

     total energy              =  -393.60345999 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.01E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is   1302.49 secs

     total energy              =  -393.60345999 ryd
     estimated scf accuracy    <        9.9E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.03E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1303.82 secs

     total energy              =  -393.60345999 ryd
     estimated scf accuracy    <        4.3E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.45E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1305.64 secs

     total energy              =  -393.60345999 ryd
     estimated scf accuracy    <        5.4E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.62E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1307.23 secs

     total energy              =  -393.60345999 ryd
     estimated scf accuracy    <        8.3E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.63E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1309.48 secs

     total energy              =  -393.60345999 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.63E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1311.18 secs

     total energy              =  -393.60345999 ryd
     estimated scf accuracy    <        1.5E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1312.94 secs

     End of self-consistent calculation

!    total energy              =  -393.60345999 ryd
     estimated scf accuracy    <        3.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00192317    0.00252678    0.00119369
     atom   2 type  1   force =    -0.00197399   -0.00167445    0.00129291
     atom   3 type  1   force =    -0.00296066    0.00221488   -0.00019209
     atom   4 type  1   force =     0.00229324   -0.00221309   -0.00031288
     atom   5 type  3   force =     0.00160062   -0.00110832   -0.00061303
     atom   6 type  3   force =    -0.00141563    0.00156585   -0.00129716
     atom   7 type  3   force =    -0.00107060   -0.00080926    0.00061966
     atom   8 type  3   force =     0.00125118    0.00188325    0.00106278
     atom   9 type  4   force =    -0.00116210    0.00029833    0.00053175
     atom  10 type  4   force =     0.00044929   -0.00141027   -0.00071560
     atom  11 type  4   force =     0.00137122   -0.00050972    0.00113498
     atom  12 type  4   force =    -0.00053365    0.00203917   -0.00122864
     atom  13 type  4   force =     0.00149978    0.00042692   -0.00128461
     atom  14 type  4   force =    -0.00078261   -0.00185275    0.00129191
     atom  15 type  4   force =    -0.00123866   -0.00032886   -0.00064697
     atom  16 type  4   force =     0.00043803    0.00166528    0.00072949
     atom  17 type  2   force =     0.00078245    0.00056187   -0.00049541
     atom  18 type  2   force =    -0.00000491    0.00006236    0.00029969
     atom  19 type  2   force =    -0.00020196    0.00073805    0.00035432
     atom  20 type  2   force =    -0.00077210   -0.00057668   -0.00146672
     atom  21 type  2   force =    -0.00037701    0.00032500    0.00079856
     atom  22 type  2   force =     0.00020849   -0.00297235    0.00143174
     atom  23 type  2   force =    -0.00057410    0.00061398    0.00003798
     atom  24 type  2   force =     0.00013781    0.00006507   -0.00041602
     atom  25 type  2   force =     0.00039712    0.00115660   -0.00064104
     atom  26 type  2   force =     0.00058143   -0.00048666    0.00034461
     atom  27 type  2   force =     0.00024522    0.00029226   -0.00066386
     atom  28 type  2   force =    -0.00011107   -0.00249324   -0.00115004

     Total force =     0.010966     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.26
   0.00000829   0.00000029   0.00000097          1.22      0.04      0.14
   0.00000029   0.00000661   0.00000142          0.04      0.97      0.21
   0.00000097   0.00000142   0.00001077          0.14      0.21      1.58


     Entering Dynamics;  it =    38   time =  0.05372 pico-seconds

  new lattice vectors (alat unit) :
   1.024131423   0.000000418   0.000017211
   0.000000503   1.253439259   0.000003039
   0.000028285   0.000004151   1.695115573
  new unit-cell volume =   2044.5847 (a.u.)^3
  new positions in cryst coord
C        0.637547775   0.447683645   0.624763221
C        0.862559692   0.552662961   0.124626789
C        0.362409882   0.947705260   0.875233676
C        0.137380513   0.052748475   0.375415331
N        0.861720983   0.585566078   0.625455367
N        0.638270682   0.414532468   0.125435760
N        0.138105048   0.085652435   0.874562425
N        0.361674561   0.914673724   0.374584232
O        0.012634984   0.571716269   0.517799197
O        0.884216173   0.710506784   0.730987946
O        0.487291145   0.428309987   0.017802851
O        0.616020167   0.289421245   0.230947466
O        0.987174392   0.071702237   0.982216725
O        0.115848312   0.210897756   0.769136546
O        0.512637974   0.928337037   0.482251029
O        0.384089832   0.789774011   0.268997876
H        0.577855399   0.424020529   0.742236101
H        0.490928420   0.529545760   0.560838769
H        0.687709132   0.304848086   0.566915973
H        0.922271920   0.576188741   0.242234436
H        0.008876373   0.470636559   0.060614287
H        0.812679293   0.695603463   0.066783873
H        0.422050707   0.924102023   0.757622745
H        0.508970958   0.029655901   0.939267070
H        0.312174603   0.804827812   0.933106720
H        0.077739997   0.076280127   0.257838577
H        0.991021409   0.970635852   0.439395459
H        0.187192847   0.195916120   0.433385129
  new positions in cart coord (alat unit)
C        0.652950607   0.561147116   1.059058199
C        0.883378288   0.692730331   0.211273336
C        0.371180581   1.187894763   1.483631353
C        0.140706346   0.066118625   0.636374898
N        0.882533522   0.733974468   1.060235745
N        0.653676819   0.519592057   0.212640355
N        0.141462500   0.107363813   1.482487024
N        0.370413338   1.146489661   0.634972569
O        0.012954818   0.716613772   0.877731438
O        0.905574602   0.890580501   1.239126429
O        0.499050893   0.536860831   0.030187579
O        0.630892289   0.362773167   0.391494129
O        1.011024134   0.089878889   1.664988076
O        0.118665758   0.264350768   1.303777973
O        0.525022766   1.163616304   0.817482875
O        0.393366472   0.989935028   0.455991499
H        0.591821080   0.531487300   1.258187207
H        0.502791352   0.663755978   0.950696591
H        0.704320721   0.382111199   0.961000858
H        0.944534796   0.722218979   0.410632990
H        0.009092524   0.589914595   0.102749805
H        0.832292640   0.871897306   0.113222484
H        0.432257286   1.158309077   1.284268187
H        0.521279734   0.037175982   1.592175089
H        0.319734618   1.008806781   1.581731552
H        0.079623305   0.095613609   0.437067758
H        1.014949083   1.216635321   0.744846092
H        0.191722433   0.245570834   0.734641699

     Ekin =     0.00625216 Ryd   T =   23.2 K  Etot =  -393.59720783

     second order charge density extrapolation
  NEW K-POINTS
   0.2441067   0.1994508   0.1474780   0.5000000
   0.2441117   0.1994515  -0.1474871   0.5000000
   0.2441069  -0.1994517   0.1474790   0.5000000
   0.2441119  -0.1994510  -0.1474862   0.5000000

     extrapolated charge   96.24420, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1318.45 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1320.13 secs

     total energy              =  -393.60061296 ryd
     estimated scf accuracy    <     0.00207164 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.16E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is   1322.73 secs

     total energy              =  -393.60334102 ryd
     estimated scf accuracy    <     0.00666246 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.16E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1324.41 secs

     total energy              =  -393.60377715 ryd
     estimated scf accuracy    <     0.00086111 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.97E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1325.65 secs

     total energy              =  -393.60367266 ryd
     estimated scf accuracy    <     0.00054247 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.65E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1326.90 secs

     total energy              =  -393.60356933 ryd
     estimated scf accuracy    <     0.00023866 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1328.86 secs

     total energy              =  -393.60363018 ryd
     estimated scf accuracy    <     0.00000446 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.65E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1330.65 secs

     total energy              =  -393.60363037 ryd
     estimated scf accuracy    <     0.00000517 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.65E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   1331.90 secs

     total energy              =  -393.60362933 ryd
     estimated scf accuracy    <     0.00000253 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.63E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1333.57 secs

     total energy              =  -393.60362962 ryd
     estimated scf accuracy    <     0.00000019 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.93E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1335.49 secs

     total energy              =  -393.60362965 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.18E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1337.62 secs

     total energy              =  -393.60362966 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1339.17 secs

     total energy              =  -393.60362966 ryd
     estimated scf accuracy    <        7.7E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.00E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1340.93 secs

     total energy              =  -393.60362966 ryd
     estimated scf accuracy    <        3.1E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.19E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1342.89 secs

     total energy              =  -393.60362966 ryd
     estimated scf accuracy    <        9.8E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1344.78 secs

     total energy              =  -393.60362966 ryd
     estimated scf accuracy    <        5.2E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.39E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1346.50 secs

     total energy              =  -393.60362966 ryd
     estimated scf accuracy    <        6.2E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.50E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1348.36 secs

     End of self-consistent calculation

!    total energy              =  -393.60362966 ryd
     estimated scf accuracy    <        6.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00175691    0.00264134    0.00028452
     atom   2 type  1   force =    -0.00227350   -0.00317783    0.00190181
     atom   3 type  1   force =    -0.00184175    0.00276514   -0.00086992
     atom   4 type  1   force =     0.00248803   -0.00161600   -0.00039424
     atom   5 type  3   force =     0.00079119   -0.00123815   -0.00031676
     atom   6 type  3   force =    -0.00050803    0.00140305   -0.00022647
     atom   7 type  3   force =    -0.00028775   -0.00074585    0.00011784
     atom   8 type  3   force =     0.00090563    0.00184246    0.00077628
     atom   9 type  4   force =    -0.00043631    0.00022493   -0.00010404
     atom  10 type  4   force =     0.00057922   -0.00123601   -0.00040243
     atom  11 type  4   force =     0.00069333   -0.00030411    0.00030846
     atom  12 type  4   force =    -0.00051449    0.00221115   -0.00126579
     atom  13 type  4   force =     0.00066697    0.00029782   -0.00044271
     atom  14 type  4   force =    -0.00068702   -0.00198981    0.00121666
     atom  15 type  4   force =    -0.00083726   -0.00027486   -0.00027337
     atom  16 type  4   force =     0.00039657    0.00183400    0.00074642
     atom  17 type  2   force =     0.00051407    0.00040239    0.00052443
     atom  18 type  2   force =     0.00024070   -0.00001085    0.00031713
     atom  19 type  2   force =    -0.00007913    0.00079720    0.00026042
     atom  20 type  2   force =    -0.00072040   -0.00055430   -0.00082899
     atom  21 type  2   force =     0.00017001   -0.00008357    0.00035317
     atom  22 type  2   force =    -0.00033710   -0.00121604    0.00045244
     atom  23 type  2   force =    -0.00075809    0.00055617    0.00078273
     atom  24 type  2   force =    -0.00065456   -0.00037605   -0.00080775
     atom  25 type  2   force =     0.00024139    0.00123267   -0.00060196
     atom  26 type  2   force =     0.00056012   -0.00042715    0.00042044
     atom  27 type  2   force =     0.00007054    0.00012447   -0.00049251
     atom  28 type  2   force =    -0.00013929   -0.00308222   -0.00143582

     Total force =     0.010163     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.43
   0.00000933  -0.00000055  -0.00000012          1.37     -0.08     -0.02
  -0.00000055   0.00000640   0.00000028         -0.08      0.94      0.04
  -0.00000012   0.00000028   0.00001350         -0.02      0.04      1.99


     Entering Dynamics;  it =    39   time =  0.05518 pico-seconds

  new lattice vectors (alat unit) :
   1.024299523  -0.000000397   0.000016633
  -0.000000477   1.255189149   0.000005886
   0.000027335   0.000008040   1.696846098
  new unit-cell volume =   2049.8657 (a.u.)^3
  new positions in cryst coord
C        0.637696667   0.447862964   0.624775919
C        0.862484810   0.552576785   0.124664670
C        0.362304975   0.947835000   0.875202725
C        0.137520147   0.052676642   0.375401986
N        0.861802769   0.585462396   0.625436260
N        0.638220387   0.414645664   0.125424089
N        0.138056405   0.085550622   0.874572589
N        0.361738975   0.914779217   0.374616942
O        0.012547539   0.571751664   0.517783930
O        0.884407962   0.710214063   0.730919830
O        0.487403717   0.428271506   0.017830346
O        0.615932040   0.289712076   0.230822379
O        0.987274576   0.071737743   0.982178847
O        0.115725245   0.210624070   0.769261704
O        0.512530991   0.928309360   0.482231269
O        0.384183152   0.790098452   0.269097379
H        0.578003513   0.424114436   0.742341118
H        0.491145200   0.529535154   0.561003683
H        0.687664838   0.305226233   0.567006077
H        0.922043283   0.576045466   0.242082264
H        0.008978801   0.470592104   0.060724739
H        0.812478288   0.695069547   0.066927735
H        0.421786543   0.924255378   0.757793128
H        0.508828551   0.029589045   0.939167480
H        0.312249570   0.805150311   0.932990877
H        0.078019250   0.076109018   0.257965401
H        0.991059962   0.970692089   0.439223763
H        0.187170136   0.195506956   0.433243955
  new positions in cart coord (alat unit)
C        0.653209257   0.562157503   1.060161824
C        0.883445924   0.693589044   0.211554357
C        0.371132285   1.189719101   1.485095934
C        0.140872057   0.066122113   0.637001992
N        0.882760982   0.734870734   1.061286858
N        0.653732069   0.520459493   0.212838432
N        0.141434976   0.107389190   1.484017885
N        0.370538863   1.148223816   0.635678697
O        0.012866319   0.717660643   0.878603216
O        0.905918295   0.891458511   1.240277352
O        0.499247678   0.537561697   0.030265981
O        0.630905067   0.363645066   0.391682004
O        1.011291692   0.090051941   1.666623187
O        0.118558241   0.264379186   1.305321886
O        0.524997989   1.165207510   0.818286236
O        0.393525599   0.991725015   0.456627879
H        0.592068813   0.532349577   1.259650740
H        0.503094877   0.664671096   0.951948197
H        0.704390120   0.383120942   0.962135284
H        0.944454838   0.723047599   0.410795072
H        0.009198417   0.590682588   0.103043455
H        0.832222621   0.872443970   0.113583671
H        0.432056029   1.160121247   1.285870768
H        0.521218501   0.037147197   1.593631312
H        0.319862205   1.010623312   1.583151862
H        0.079922096   0.095533257   0.437729330
H        1.015153789   1.218405315   0.745317328
H        0.191730031   0.245401619   0.735152579

     Ekin =     0.00636641 Ryd   T =   23.2 K  Etot =  -393.59726325

     second order charge density extrapolation
  NEW K-POINTS
   0.2440669   0.1991726   0.1473273   0.5000000
   0.2440717   0.1991740  -0.1473370   0.5000000
   0.2440668  -0.1991738   0.1473292   0.5000000
   0.2440715  -0.1991724  -0.1473351   0.5000000

     extrapolated charge   96.24598, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1354.66 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1356.38 secs

     total energy              =  -393.60071792 ryd
     estimated scf accuracy    <     0.00211864 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.21E-06,  avg # of iterations =  3.8

     total cpu time spent up to now is   1359.10 secs

     total energy              =  -393.60350354 ryd
     estimated scf accuracy    <     0.00678599 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.21E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1360.81 secs

     total energy              =  -393.60393266 ryd
     estimated scf accuracy    <     0.00087689 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.13E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1362.04 secs

     total energy              =  -393.60381162 ryd
     estimated scf accuracy    <     0.00051753 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.39E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1363.29 secs

     total energy              =  -393.60374529 ryd
     estimated scf accuracy    <     0.00017764 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.85E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1365.26 secs

     total energy              =  -393.60379919 ryd
     estimated scf accuracy    <     0.00000475 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.95E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1366.84 secs

     total energy              =  -393.60379882 ryd
     estimated scf accuracy    <     0.00000439 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.57E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   1368.08 secs

     total energy              =  -393.60379828 ryd
     estimated scf accuracy    <     0.00000225 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.35E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is   1369.55 secs

     total energy              =  -393.60379823 ryd
     estimated scf accuracy    <     0.00000070 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.28E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is   1371.04 secs

     total energy              =  -393.60379825 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.26E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1372.89 secs

     total energy              =  -393.60379827 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.78E-11,  avg # of iterations =  3.8

     total cpu time spent up to now is   1374.63 secs

     total energy              =  -393.60379827 ryd
     estimated scf accuracy    <        6.4E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.68E-12,  avg # of iterations =  3.2

     total cpu time spent up to now is   1376.49 secs

     total energy              =  -393.60379827 ryd
     estimated scf accuracy    <        3.5E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.67E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1378.39 secs

     total energy              =  -393.60379827 ryd
     estimated scf accuracy    <        1.5E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.54E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1380.12 secs

     total energy              =  -393.60379827 ryd
     estimated scf accuracy    <        4.3E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.50E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1382.01 secs

     total energy              =  -393.60379827 ryd
     estimated scf accuracy    <        5.3E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.55E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1383.98 secs

     total energy              =  -393.60379827 ryd
     estimated scf accuracy    <        2.0E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.12E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1385.77 secs

     End of self-consistent calculation

!    total energy              =  -393.60379827 ryd
     estimated scf accuracy    <        6.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00136848    0.00186791    0.00319926
     atom   2 type  1   force =    -0.00162124   -0.00527946    0.00113917
     atom   3 type  1   force =    -0.00213692    0.00280392   -0.00021743
     atom   4 type  1   force =     0.00207767   -0.00296437   -0.00076061
     atom   5 type  3   force =     0.00130420   -0.00036339   -0.00009032
     atom   6 type  3   force =    -0.00027746    0.00091362   -0.00026272
     atom   7 type  3   force =    -0.00044555   -0.00038357    0.00026589
     atom   8 type  3   force =     0.00071393    0.00156754    0.00054608
     atom   9 type  4   force =    -0.00063204    0.00015099    0.00025846
     atom  10 type  4   force =     0.00043613   -0.00193724   -0.00099935
     atom  11 type  4   force =     0.00054900   -0.00006021    0.00016351
     atom  12 type  4   force =    -0.00052541    0.00226166   -0.00098500
     atom  13 type  4   force =     0.00054315    0.00006537   -0.00024140
     atom  14 type  4   force =    -0.00053647   -0.00211599    0.00095712
     atom  15 type  4   force =    -0.00053350   -0.00018312   -0.00002229
     atom  16 type  4   force =     0.00039888    0.00203212    0.00078602
     atom  17 type  2   force =     0.00117037    0.00079676   -0.00173011
     atom  18 type  2   force =    -0.00048716    0.00054264   -0.00012473
     atom  19 type  2   force =     0.00014510    0.00043223    0.00005018
     atom  20 type  2   force =    -0.00038772   -0.00034716    0.00018617
     atom  21 type  2   force =    -0.00070517    0.00048757    0.00087503
     atom  22 type  2   force =    -0.00051723    0.00039576   -0.00040565
     atom  23 type  2   force =    -0.00033673    0.00043984   -0.00031927
     atom  24 type  2   force =    -0.00035155   -0.00008005   -0.00066167
     atom  25 type  2   force =    -0.00002222    0.00090469   -0.00038672
     atom  26 type  2   force =     0.00038214   -0.00026762   -0.00014060
     atom  27 type  2   force =     0.00011780    0.00006862   -0.00041330
     atom  28 type  2   force =     0.00030954   -0.00174906   -0.00066571

     Total force =     0.010843     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.59
   0.00000966  -0.00000019   0.00000195          1.42     -0.03      0.29
  -0.00000019   0.00000883  -0.00000065         -0.03      1.30     -0.10
   0.00000195  -0.00000065   0.00001384          0.29     -0.10      2.04


     Entering Dynamics;  it =    40   time =  0.05663 pico-seconds

  new lattice vectors (alat unit) :
   1.024478534  -0.000000582   0.000018116
  -0.000000700   1.256947605   0.000003847
   0.000029772   0.000005255   1.698585999
  new unit-cell volume =   2055.2014 (a.u.)^3
  new positions in cryst coord
C        0.637765651   0.447936643   0.624876665
C        0.862434593   0.552439457   0.124685437
C        0.362169308   0.947977169   0.875195451
C        0.137622703   0.052556081   0.375379016
N        0.861919822   0.585440444   0.625432043
N        0.638175337   0.414760450   0.125398487
N        0.137973392   0.085500144   0.874602137
N        0.361806328   0.914896413   0.374647177
O        0.012473738   0.571764150   0.517803065
O        0.884493021   0.709923893   0.730803296
O        0.487525996   0.428264599   0.017850442
O        0.615835913   0.290028166   0.230720505
O        0.987388223   0.071745396   0.982150821
O        0.115624384   0.210318752   0.769363720
O        0.512420177   0.928280659   0.482229988
O        0.384271061   0.790435544   0.269195834
H        0.578100725   0.424167545   0.742241524
H        0.491109519   0.529564154   0.560995523
H        0.687826669   0.305593031   0.567034856
H        0.921882996   0.575928862   0.242141790
H        0.008877550   0.470648931   0.060794682
H        0.812450153   0.695107504   0.066907216
H        0.421698164   0.924354289   0.757726546
H        0.508693918   0.029567899   0.939011060
H        0.312232820   0.805549356   0.932865103
H        0.078266756   0.075971100   0.257902342
H        0.991152453   0.970733689   0.439033076
H        0.187300602   0.194962673   0.433093107
  new positions in cart coord (alat unit)
C        0.653395509   0.563035803   1.061420032
C        0.883549053   0.694387606   0.211806688
C        0.371060075   1.191562021   1.486604947
C        0.141002644   0.066062132   0.637616237
N        0.883036566   0.735870749   1.062367979
N        0.653800377   0.521332441   0.213013272
N        0.141376758   0.107473717   1.485589772
N        0.370673329   1.149978613   0.636380524
O        0.012794092   0.718680293   0.879535462
O        0.906165374   0.892340463   1.241351001
O        0.499460149   0.538305972   0.030330991
O        0.630917339   0.364551063   0.391910893
O        1.011587230   0.090184790   1.668285798
O        0.118477458   0.264363627   1.306833346
O        0.524977179   1.166802387   0.819121961
O        0.393684914   0.993537255   0.457262278
H        0.592273584   0.533159944   1.260773166
H        0.503147492   0.665637057   0.952910075
H        0.704680325   0.384117007   0.963171103
H        0.944456146   0.723913140   0.411317571
H        0.009096340   0.591581361   0.103266966
H        0.832339247   0.873713591   0.113665053
H        0.432042629   1.161868646   1.287074898
H        0.521173935   0.037169939   1.595000369
H        0.319903031   1.012538054   1.584560359
H        0.080190237   0.095493003   0.438071017
H        1.015426803   1.220163115   0.745757127
H        0.191898204   0.245060032   0.735650030

     Ekin =     0.00647025 Ryd   T =   23.2 K  Etot =  -393.59732802

     second order charge density extrapolation
  NEW K-POINTS
   0.2440241   0.1988942   0.1471764   0.5000000
   0.2440293   0.1988951  -0.1471861   0.5000000
   0.2440239  -0.1988948   0.1471776   0.5000000
   0.2440291  -0.1988939  -0.1471849   0.5000000

     extrapolated charge   96.24799, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1391.47 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1393.20 secs

     total energy              =  -393.60080829 ryd
     estimated scf accuracy    <     0.00218441 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.28E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1395.56 secs

     total energy              =  -393.60365819 ryd
     estimated scf accuracy    <     0.00676141 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.28E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1397.24 secs

     total energy              =  -393.60398926 ryd
     estimated scf accuracy    <     0.00087290 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.09E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1398.49 secs

     total energy              =  -393.60391472 ryd
     estimated scf accuracy    <     0.00031682 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.30E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1400.29 secs

     total energy              =  -393.60396082 ryd
     estimated scf accuracy    <     0.00003788 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.95E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   1401.53 secs

     total energy              =  -393.60394914 ryd
     estimated scf accuracy    <     0.00003399 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.54E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1402.95 secs

     total energy              =  -393.60394777 ryd
     estimated scf accuracy    <     0.00000617 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.43E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1404.96 secs

     total energy              =  -393.60395040 ryd
     estimated scf accuracy    <     0.00000149 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.56E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1406.30 secs

     total energy              =  -393.60395014 ryd
     estimated scf accuracy    <     0.00000085 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.86E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1407.78 secs

     total energy              =  -393.60395017 ryd
     estimated scf accuracy    <     0.00000017 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.81E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1409.14 secs

     total energy              =  -393.60395016 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.32E-11,  avg # of iterations =  2.2

     total cpu time spent up to now is   1410.78 secs

     total energy              =  -393.60395017 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1412.13 secs

     total energy              =  -393.60395016 ryd
     estimated scf accuracy    <        5.1E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.28E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1413.96 secs

     total energy              =  -393.60395016 ryd
     estimated scf accuracy    <        1.4E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1415.84 secs

     total energy              =  -393.60395016 ryd
     estimated scf accuracy    <        2.0E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.09E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1418.07 secs

     total energy              =  -393.60395016 ryd
     estimated scf accuracy    <        2.4E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.09E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1419.98 secs

     total energy              =  -393.60395016 ryd
     estimated scf accuracy    <        2.2E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.25E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1421.78 secs

     End of self-consistent calculation

!    total energy              =  -393.60395016 ryd
     estimated scf accuracy    <        5.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00088921    0.00289032    0.00080782
     atom   2 type  1   force =    -0.00216129   -0.00214958    0.00132417
     atom   3 type  1   force =    -0.00148434    0.00288103   -0.00285090
     atom   4 type  1   force =     0.00176808   -0.00386602   -0.00321662
     atom   5 type  3   force =     0.00040584   -0.00136919   -0.00052533
     atom   6 type  3   force =    -0.00017791    0.00059005   -0.00012815
     atom   7 type  3   force =     0.00013038   -0.00059491   -0.00001133
     atom   8 type  3   force =     0.00053202    0.00101560    0.00036040
     atom   9 type  4   force =    -0.00057283    0.00024831    0.00035542
     atom  10 type  4   force =     0.00077398   -0.00130062   -0.00033653
     atom  11 type  4   force =     0.00036932    0.00002050    0.00004500
     atom  12 type  4   force =    -0.00051765    0.00253993   -0.00104931
     atom  13 type  4   force =     0.00002427    0.00011277    0.00014151
     atom  14 type  4   force =    -0.00068916   -0.00195915    0.00078943
     atom  15 type  4   force =    -0.00039660   -0.00006319   -0.00000378
     atom  16 type  4   force =     0.00053612    0.00220870    0.00083765
     atom  17 type  2   force =     0.00100800    0.00075733   -0.00098249
     atom  18 type  2   force =     0.00074406   -0.00028755    0.00094383
     atom  19 type  2   force =     0.00004308    0.00045511    0.00026892
     atom  20 type  2   force =    -0.00070964   -0.00058396   -0.00132054
     atom  21 type  2   force =    -0.00043998    0.00028635    0.00080499
     atom  22 type  2   force =     0.00015595   -0.00227853    0.00105993
     atom  23 type  2   force =    -0.00098001    0.00077879    0.00162676
     atom  24 type  2   force =     0.00001668    0.00021269   -0.00037497
     atom  25 type  2   force =    -0.00030859    0.00013722    0.00007928
     atom  26 type  2   force =     0.00072281   -0.00040290    0.00126327
     atom  27 type  2   force =    -0.00028755   -0.00024398   -0.00011593
     atom  28 type  2   force =     0.00060576   -0.00003511    0.00020748

     Total force =     0.010765     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.32
   0.00000891   0.00000145   0.00000079          1.31      0.21      0.12
   0.00000145   0.00000853   0.00000158          0.21      1.25      0.23
   0.00000079   0.00000158   0.00000946          0.12      0.23      1.39


     Entering Dynamics;  it =    41   time =  0.05808 pico-seconds

  new lattice vectors (alat unit) :
   1.024667596  -0.000000419   0.000020194
  -0.000000504   1.258714368   0.000004966
   0.000033186   0.000006783   1.700332351
  new unit-cell volume =   2060.5864 (a.u.)^3
  new positions in cryst coord
C        0.637813734   0.448065871   0.624900021
C        0.862313214   0.552347888   0.124729896
C        0.362099924   0.948086433   0.875111662
C        0.137690579   0.052434815   0.375302135
N        0.861936598   0.585390111   0.625417662
N        0.638127090   0.414879808   0.125379385
N        0.137983874   0.085466107   0.874600806
N        0.361886771   0.915014885   0.374678832
O        0.012405998   0.571787675   0.517827901
O        0.884703718   0.709671088   0.730758924
O        0.487651414   0.428271535   0.017857427
O        0.615747811   0.290359495   0.230617472
O        0.987387744   0.071745720   0.982151346
O        0.115479521   0.210010637   0.769457165
O        0.512304346   0.928269369   0.482229457
O        0.384382280   0.790779804   0.269294612
H        0.578324853   0.424305422   0.742116209
H        0.491165897   0.529541639   0.561033847
H        0.687863512   0.305919813   0.567183490
H        0.921800986   0.575874600   0.242040604
H        0.008761741   0.470709441   0.060926168
H        0.812469602   0.694970617   0.066956492
H        0.421607280   0.924410605   0.757826325
H        0.508709960   0.029673255   0.938883936
H        0.312073793   0.805589152   0.932894958
H        0.078368055   0.075926309   0.258017371
H        0.991131260   0.970719418   0.439032669
H        0.187409040   0.194983365   0.433123656
  new positions in cart coord (alat unit)
C        0.653567578   0.563990920   1.062552826
C        0.883588269   0.695248707   0.212102433
C        0.371060622   1.193375799   1.487992690
C        0.141099503   0.066002942   0.638141402
N        0.883218962   0.736842825   1.063438195
N        0.653872103   0.522215759   0.213201571
N        0.141416587   0.107583291   1.487115256
N        0.370825621   1.151744773   0.637090391
O        0.012728921   0.719720868   0.880482622
O        0.906551126   0.893277781   1.242554430
O        0.499680979   0.539071452   0.030375535
O        0.630944336   0.365480975   0.392140225
O        1.011776785   0.090313616   1.670004002
O        0.118353553   0.264348577   1.308336285
O        0.524957198   1.168429048   0.819965302
O        0.393872605   0.995367566   0.457902029
H        0.592615151   0.534084123   1.261857983
H        0.503300131   0.666545269   0.953956547
H        0.704850120   0.385069223   0.964415847
H        0.944547342   0.724862889   0.411570944
H        0.008979657   0.592489146   0.103597248
H        0.832513146   0.874769615   0.113868147
H        0.432032002   1.163573874   1.288569721
H        0.521289755   0.037356308   1.596425151
H        0.319802457   1.014012837   1.586241779
H        0.080309731   0.095571253   0.438717243
H        1.015594166   1.221861041   0.746526285
H        0.192046246   0.245431222   0.736458917

     Ekin =     0.00649484 Ryd   T =   23.2 K  Etot =  -393.59745533

     second order charge density extrapolation
  NEW K-POINTS
   0.2439787   0.1986149   0.1470245   0.5000000
   0.2439845   0.1986160  -0.1470356   0.5000000
   0.2439786  -0.1986158   0.1470261   0.5000000
   0.2439844  -0.1986147  -0.1470340   0.5000000

     extrapolated charge   96.24961, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1427.26 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1428.94 secs

     total energy              =  -393.60082121 ryd
     estimated scf accuracy    <     0.00230389 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.40E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1431.29 secs

     total energy              =  -393.60376038 ryd
     estimated scf accuracy    <     0.00700704 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.40E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1432.95 secs

     total energy              =  -393.60413410 ryd
     estimated scf accuracy    <     0.00088155 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.18E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1434.18 secs

     total energy              =  -393.60405174 ryd
     estimated scf accuracy    <     0.00035012 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.65E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1435.85 secs

     total energy              =  -393.60409039 ryd
     estimated scf accuracy    <     0.00005274 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1437.20 secs

     total energy              =  -393.60408040 ryd
     estimated scf accuracy    <     0.00003902 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1438.57 secs

     total energy              =  -393.60407632 ryd
     estimated scf accuracy    <     0.00001047 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.09E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1440.54 secs

     total energy              =  -393.60408011 ryd
     estimated scf accuracy    <     0.00000172 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.79E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1442.20 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <     0.00000054 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.66E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1443.69 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <     0.00000017 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.78E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1445.09 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.09E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is   1446.66 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.69E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1448.04 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <        7.0E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.24E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1449.84 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <        1.5E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.57E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1451.58 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <        2.6E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.68E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1453.72 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <        3.2E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.68E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1455.38 secs

     total energy              =  -393.60408016 ryd
     estimated scf accuracy    <        1.7E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.80E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1457.34 secs

     End of self-consistent calculation

!    total energy              =  -393.60408016 ryd
     estimated scf accuracy    <        9.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00098702    0.00341386    0.00036819
     atom   2 type  1   force =    -0.00221257   -0.00094450    0.00065993
     atom   3 type  1   force =    -0.00165114    0.00118818   -0.00010261
     atom   4 type  1   force =     0.00191868   -0.00155974    0.00000455
     atom   5 type  3   force =     0.00115960   -0.00067626   -0.00021543
     atom   6 type  3   force =    -0.00018490    0.00051384   -0.00013131
     atom   7 type  3   force =    -0.00121561   -0.00116292    0.00131506
     atom   8 type  3   force =     0.00013253    0.00087568    0.00002233
     atom   9 type  4   force =    -0.00105503    0.00024033    0.00083087
     atom  10 type  4   force =     0.00034140   -0.00223671   -0.00122209
     atom  11 type  4   force =     0.00034389    0.00001815    0.00011887
     atom  12 type  4   force =    -0.00056549    0.00266882   -0.00102747
     atom  13 type  4   force =     0.00136323    0.00024239   -0.00118593
     atom  14 type  4   force =    -0.00056834   -0.00176927    0.00052230
     atom  15 type  4   force =    -0.00027581    0.00000673    0.00006793
     atom  16 type  4   force =     0.00064091    0.00234051    0.00086752
     atom  17 type  2   force =     0.00070073    0.00077530   -0.00041460
     atom  18 type  2   force =     0.00085637   -0.00038843    0.00113964
     atom  19 type  2   force =     0.00019682    0.00017821    0.00001125
     atom  20 type  2   force =    -0.00079324   -0.00065737   -0.00117132
     atom  21 type  2   force =    -0.00035281    0.00016631    0.00070971
     atom  22 type  2   force =     0.00029900   -0.00327224    0.00155512
     atom  23 type  2   force =    -0.00092626    0.00075519    0.00101782
     atom  24 type  2   force =    -0.00065070   -0.00043000   -0.00085395
     atom  25 type  2   force =     0.00046324    0.00267892   -0.00126645
     atom  26 type  2   force =     0.00058795   -0.00047191    0.00060531
     atom  27 type  2   force =     0.00065048    0.00035968   -0.00087761
     atom  28 type  2   force =    -0.00018993   -0.00285275   -0.00134765

     Total force =     0.010607     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.62
   0.00000537  -0.00000073   0.00000156          0.79     -0.11      0.23
  -0.00000073   0.00000128   0.00000132         -0.11      0.19      0.19
   0.00000156   0.00000132   0.00000608          0.23      0.19      0.89


     Entering Dynamics;  it =    42   time =  0.05953 pico-seconds

  new lattice vectors (alat unit) :
   1.024862798  -0.000001097   0.000023456
  -0.000001320   1.260482822   0.000006989
   0.000038547   0.000009545   1.702082876
  new unit-cell volume =   2065.9993 (a.u.)^3
  new positions in cryst coord
C        0.637869088   0.448219588   0.624911780
C        0.862143533   0.552292632   0.124759018
C        0.361971767   0.948156608   0.875110833
C        0.137820579   0.052354335   0.375306342
N        0.861986751   0.585368277   0.625412551
N        0.638069023   0.414997605   0.125355975
N        0.137966359   0.085453348   0.874612135
N        0.361911538   0.915145602   0.374679389
O        0.012335338   0.571799990   0.517861048
O        0.884749920   0.709428388   0.730655938
O        0.487769455   0.428275598   0.017881774
O        0.615651740   0.290705807   0.230517286
O        0.987395400   0.071746738   0.982147227
O        0.115338323   0.209683035   0.769528566
O        0.512195001   0.928273753   0.482246269
O        0.384510628   0.791133056   0.269393577
H        0.578600670   0.424556965   0.742022716
H        0.491300668   0.529491387   0.561142179
H        0.688109678   0.306083889   0.567185356
H        0.921622024   0.575754238   0.241884654
H        0.008615189   0.470763877   0.061103482
H        0.812515104   0.694573761   0.067096444
H        0.421398647   0.924548860   0.757958447
H        0.508589514   0.029605266   0.938793092
H        0.312123865   0.805799026   0.932819996
H        0.078554622   0.075802492   0.258127115
H        0.991188409   0.970746304   0.438991116
H        0.187383800   0.194795910   0.433055888
  new positions in cart coord (alat unit)
C        0.653751795   0.564978357   1.063669733
C        0.883582913   0.696155621   0.212374270
C        0.371003879   1.195143073   1.489526280
C        0.141261582   0.065995172   0.638806096
N        0.883441488   0.737851681   1.064528302
N        0.653937489   0.523097849   0.213384125
N        0.141430189   0.107720674   1.488666171
N        0.370922905   1.153528491   0.637750256
O        0.012661236   0.720748994   0.881446707
O        0.906774506   0.894228300   1.243662670
O        0.499896893   0.539833671   0.030450695
O        0.630967066   0.366431201   0.392375998
O        1.011982577   0.090443823   1.671719637
O        0.118235342   0.264309083   1.309805565
O        0.524946965   1.170077161   0.820841617
O        0.394079978   0.997211777   0.458544743
H        0.593014343   0.535153209   1.263000697
H        0.503536708   0.667419615   0.955125717
H        0.705239469   0.385818143   0.965414760
H        0.944544690   0.725729625   0.411733369
H        0.008831121   0.593390354   0.104006682
H        0.832718173   0.875498044   0.114227621
H        0.431903793   1.165384729   1.290124438
H        0.521270621   0.037325332   1.597915782
H        0.319919030   1.015704392   1.587749894
H        0.080517559   0.095550117   0.439356115
H        1.015847767   1.223612144   0.747229294
H        0.192059121   0.245540827   0.737102767

     Ekin =     0.00647405 Ryd   T =   23.2 K  Etot =  -393.59760611

     second order charge density extrapolation
  NEW K-POINTS
   0.2439319   0.1983361   0.1468722   0.5000000
   0.2439387   0.1983378  -0.1468855   0.5000000
   0.2439315  -0.1983373   0.1468745   0.5000000
   0.2439382  -0.1983356  -0.1468833   0.5000000

     extrapolated charge   96.24943, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1462.77 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1464.44 secs

     total energy              =  -393.60105885 ryd
     estimated scf accuracy    <     0.00216516 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.26E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is   1467.04 secs

     total energy              =  -393.60391880 ryd
     estimated scf accuracy    <     0.00703295 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.26E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1468.72 secs

     total energy              =  -393.60440735 ryd
     estimated scf accuracy    <     0.00090830 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.46E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1469.96 secs

     total energy              =  -393.60431208 ryd
     estimated scf accuracy    <     0.00063586 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.62E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1471.21 secs

     total energy              =  -393.60414581 ryd
     estimated scf accuracy    <     0.00035025 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.65E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1473.06 secs

     total energy              =  -393.60422136 ryd
     estimated scf accuracy    <     0.00000537 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.60E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   1475.41 secs

     total energy              =  -393.60422424 ryd
     estimated scf accuracy    <     0.00000661 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.60E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   1476.65 secs

     total energy              =  -393.60422198 ryd
     estimated scf accuracy    <     0.00000461 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.80E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1478.33 secs

     total energy              =  -393.60422269 ryd
     estimated scf accuracy    <     0.00000035 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.69E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1479.96 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <     0.00000022 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.29E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1481.51 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.04E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1483.01 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.70E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1484.79 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1486.58 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <        3.7E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.88E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1488.31 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <        2.4E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.52E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1490.67 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <        5.8E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.52E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1492.77 secs

     total energy              =  -393.60422266 ryd
     estimated scf accuracy    <        5.0E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.21E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1494.73 secs

     End of self-consistent calculation

!    total energy              =  -393.60422266 ryd
     estimated scf accuracy    <        5.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00236551    0.00157970   -0.00038263
     atom   2 type  1   force =    -0.00179474   -0.00220974    0.00083249
     atom   3 type  1   force =    -0.00159205    0.00142554    0.00008161
     atom   4 type  1   force =     0.00130334   -0.00140592    0.00019350
     atom   5 type  3   force =     0.00107111   -0.00088974   -0.00083398
     atom   6 type  3   force =    -0.00011034    0.00044829    0.00004698
     atom   7 type  3   force =    -0.00218316   -0.00198548    0.00249866
     atom   8 type  3   force =     0.00088689    0.00079743    0.00104496
     atom   9 type  4   force =    -0.00113862    0.00035083    0.00117685
     atom  10 type  4   force =     0.00049959   -0.00217224   -0.00106218
     atom  11 type  4   force =     0.00008545    0.00004737   -0.00010083
     atom  12 type  4   force =    -0.00057864    0.00273683   -0.00094663
     atom  13 type  4   force =     0.00222065    0.00050671   -0.00216878
     atom  14 type  4   force =    -0.00044464   -0.00167711    0.00044469
     atom  15 type  4   force =    -0.00074899   -0.00002568   -0.00062685
     atom  16 type  4   force =     0.00053454    0.00249845    0.00072565
     atom  17 type  2   force =     0.00046491    0.00056881   -0.00014371
     atom  18 type  2   force =     0.00033208   -0.00004581    0.00075159
     atom  19 type  2   force =    -0.00041601    0.00184306    0.00099917
     atom  20 type  2   force =    -0.00068123   -0.00053548   -0.00041518
     atom  21 type  2   force =    -0.00020001    0.00002389    0.00051096
     atom  22 type  2   force =    -0.00020143   -0.00192239    0.00078279
     atom  23 type  2   force =    -0.00080015    0.00069821    0.00068417
     atom  24 type  2   force =    -0.00054577   -0.00039438   -0.00082029
     atom  25 type  2   force =     0.00022184    0.00282377   -0.00125837
     atom  26 type  2   force =     0.00051165   -0.00047294    0.00063335
     atom  27 type  2   force =     0.00105688    0.00058893   -0.00118750
     atom  28 type  2   force =    -0.00011864   -0.00320093   -0.00146048

     Total force =     0.011147     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.48
   0.00000476  -0.00000082   0.00000295          0.70     -0.12      0.43
  -0.00000082   0.00000001  -0.00000021         -0.12      0.00     -0.03
   0.00000295  -0.00000021   0.00000508          0.43     -0.03      0.75


     Entering Dynamics;  it =    43   time =  0.06098 pico-seconds

  new lattice vectors (alat unit) :
   1.025063466  -0.000002502   0.000028976
  -0.000003010   1.262251861   0.000006701
   0.000047619   0.000009152   1.703836903
  new unit-cell volume =   2071.4364 (a.u.)^3
  new positions in cryst coord
C        0.638010552   0.448290167   0.624897378
C        0.862028453   0.552176250   0.124791121
C        0.361844124   0.948248193   0.875114935
C        0.137941038   0.052250300   0.375317253
N        0.862028415   0.585340150   0.625392547
N        0.638029575   0.415114616   0.125369086
N        0.137934017   0.085429566   0.874634418
N        0.361969579   0.915183946   0.374720691
O        0.012266896   0.571816917   0.517903266
O        0.884827072   0.709172286   0.730562403
O        0.487787265   0.428284120   0.017865647
O        0.615551087   0.291068998   0.230423058
O        0.987416267   0.071750659   0.982134887
O        0.115215573   0.209341410   0.769597251
O        0.512141477   0.928272081   0.482218477
O        0.384616827   0.791510436   0.269474912
H        0.578919148   0.424870100   0.741966664
H        0.491418314   0.529482371   0.561309565
H        0.688040561   0.306317616   0.567280335
H        0.921323386   0.575565433   0.241783328
H        0.008475385   0.470774671   0.061318124
H        0.812432933   0.694023175   0.067260548
H        0.421100250   0.924759675   0.758108812
H        0.508429059   0.029511159   0.938647215
H        0.312162208   0.806237069   0.932676019
H        0.078767517   0.075643020   0.258286136
H        0.991352156   0.970820326   0.438881984
H        0.187364912   0.194352393   0.432906358
  new positions in cart coord (alat unit)
C        0.654029716   0.565859220   1.064744704
C        0.883638155   0.696984485   0.212652396
C        0.370952010   1.196935150   1.491069959
C        0.141416033   0.065956128   0.639483733
N        0.883661854   0.738850261   1.065595802
N        0.654025529   0.523978748   0.213629745
N        0.141432514   0.107841288   1.490238968
N        0.371056880   1.155195163   0.638479563
O        0.012597288   0.721781678   0.882426884
O        0.907036560   0.895158510   1.244789574
O        0.500012466   0.540601370   0.030457153
O        0.630989027   0.367402954   0.392623097
O        1.012210894   0.090573922   1.673426756
O        0.118139292   0.264248340   1.311272939
O        0.524997686   1.171716295   0.821642697
O        0.394267108   0.999087025   0.459157748
H        0.593462921   0.536298416   1.264209804
H        0.503760096   0.668344016   0.956397738
H        0.705311333   0.386653451   0.966575158
H        0.944424725   0.726508447   0.411989910
H        0.008689310   0.594236745   0.104479483
H        0.832796432   0.876030627   0.114629196
H        0.431687799   1.167285505   1.291712169
H        0.521216662   0.037257834   1.599316694
H        0.320028062   1.017681995   1.589142268
H        0.080753775   0.095482710   0.440080239
H        1.016216854   1.225421300   0.747818551
H        0.192080956   0.245325163   0.737608560

     Ekin =     0.00652867 Ryd   T =   23.2 K  Etot =  -393.59769400

     second order charge density extrapolation
  NEW K-POINTS
   0.2438837   0.1980585   0.1467198   0.5000000
   0.2438920   0.1980601  -0.1467355   0.5000000
   0.2438827  -0.1980589   0.1467219   0.5000000
   0.2438910  -0.1980574  -0.1467334   0.5000000

     extrapolated charge   96.24936, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1500.16 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1501.86 secs

     total energy              =  -393.60121018 ryd
     estimated scf accuracy    <     0.00216308 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.25E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is   1504.47 secs

     total energy              =  -393.60408417 ryd
     estimated scf accuracy    <     0.00703030 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.25E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1506.14 secs

     total energy              =  -393.60456881 ryd
     estimated scf accuracy    <     0.00091406 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.52E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1507.39 secs

     total energy              =  -393.60448508 ryd
     estimated scf accuracy    <     0.00063934 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.66E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1508.63 secs

     total energy              =  -393.60430990 ryd
     estimated scf accuracy    <     0.00038118 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.97E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1510.43 secs

     total energy              =  -393.60437908 ryd
     estimated scf accuracy    <     0.00000916 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.54E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   1512.76 secs

     total energy              =  -393.60438531 ryd
     estimated scf accuracy    <     0.00000706 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.35E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   1514.00 secs

     total energy              =  -393.60438265 ryd
     estimated scf accuracy    <     0.00000581 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.05E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1515.62 secs

     total energy              =  -393.60438328 ryd
     estimated scf accuracy    <     0.00000055 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.69E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1517.00 secs

     total energy              =  -393.60438325 ryd
     estimated scf accuracy    <     0.00000019 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.00E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1518.50 secs

     total energy              =  -393.60438327 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.17E-11,  avg # of iterations =  2.2

     total cpu time spent up to now is   1520.02 secs

     total energy              =  -393.60438326 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.36E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1521.57 secs

     total energy              =  -393.60438326 ryd
     estimated scf accuracy    <        4.0E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.12E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1523.52 secs

     total energy              =  -393.60438326 ryd
     estimated scf accuracy    <        1.6E-09 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.69E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1525.35 secs

     total energy              =  -393.60438327 ryd
     estimated scf accuracy    <        2.1E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.20E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1527.36 secs

     total energy              =  -393.60438327 ryd
     estimated scf accuracy    <        2.1E-10 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.19E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1529.00 secs

     total energy              =  -393.60438327 ryd
     estimated scf accuracy    <        2.8E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.93E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1531.02 secs

     total energy              =  -393.60438327 ryd
     estimated scf accuracy    <        1.9E-11 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.93E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1532.68 secs

     End of self-consistent calculation

!    total energy              =  -393.60438327 ryd
     estimated scf accuracy    <        3.2E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00219863    0.00216527    0.00060034
     atom   2 type  1   force =    -0.00194815   -0.00356006    0.00164758
     atom   3 type  1   force =    -0.00175636    0.00282121   -0.00057362
     atom   4 type  1   force =     0.00130757   -0.00265095   -0.00045615
     atom   5 type  3   force =     0.00122255   -0.00117083   -0.00110116
     atom   6 type  3   force =    -0.00119827    0.00039320   -0.00153945
     atom   7 type  3   force =    -0.00280114   -0.00252671    0.00329327
     atom   8 type  3   force =     0.00075577    0.00143256    0.00122794
     atom   9 type  4   force =    -0.00104813    0.00045853    0.00121333
     atom  10 type  4   force =     0.00041551   -0.00234502   -0.00116371
     atom  11 type  4   force =     0.00114527    0.00000467    0.00121127
     atom  12 type  4   force =    -0.00069540    0.00260696   -0.00061025
     atom  13 type  4   force =     0.00275865    0.00071803   -0.00282248
     atom  14 type  4   force =    -0.00041582   -0.00160625    0.00040081
     atom  15 type  4   force =    -0.00068681   -0.00016299   -0.00060156
     atom  16 type  4   force =     0.00062789    0.00219142    0.00045308
     atom  17 type  2   force =     0.00040559    0.00034367   -0.00039504
     atom  18 type  2   force =     0.00011994    0.00003914    0.00053148
     atom  19 type  2   force =    -0.00015436    0.00164340    0.00084949
     atom  20 type  2   force =    -0.00046413   -0.00035892    0.00009836
     atom  21 type  2   force =     0.00029277   -0.00031216    0.00009608
     atom  22 type  2   force =    -0.00058888   -0.00008574   -0.00020687
     atom  23 type  2   force =    -0.00052251    0.00051855    0.00001116
     atom  24 type  2   force =     0.00002417    0.00001657   -0.00041855
     atom  25 type  2   force =    -0.00036416    0.00135007   -0.00042322
     atom  26 type  2   force =     0.00036076   -0.00043062    0.00013315
     atom  27 type  2   force =     0.00059623    0.00025769   -0.00085823
     atom  28 type  2   force =     0.00041280   -0.00175070   -0.00059703

     Total force =     0.012050     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.78
   0.00000545  -0.00000019   0.00000218          0.80     -0.03      0.32
  -0.00000019   0.00000447  -0.00000084         -0.03      0.66     -0.12
   0.00000218  -0.00000084   0.00000607          0.32     -0.12      0.89


     Entering Dynamics;  it =    44   time =  0.06244 pico-seconds

  new lattice vectors (alat unit) :
   1.025270376  -0.000004057   0.000036157
  -0.000004881   1.264025621   0.000006104
   0.000059420   0.000008338   1.705595110
  new unit-cell volume =   2076.9069 (a.u.)^3
  new positions in cryst coord
C        0.638136218   0.448390365   0.624919132
C        0.861928914   0.552029162   0.124842027
C        0.361746664   0.948375151   0.875095181
C        0.138023196   0.052115446   0.375299221
N        0.862075526   0.585303790   0.625367128
N        0.638002434   0.415120451   0.125347855
N        0.137882282   0.085391883   0.874670931
N        0.362010659   0.915247456   0.374760596
O        0.012197179   0.571841361   0.517951122
O        0.884888602   0.708904293   0.730462070
O        0.487791874   0.428284082   0.017868724
O        0.615417318   0.291447287   0.230358208
O        0.987453576   0.071758574   0.982111923
O        0.115090973   0.208991367   0.769663779
O        0.512085021   0.928261092   0.482189375
O        0.384765612   0.791894565   0.269533394
H        0.579234754   0.425078248   0.741779124
H        0.491492846   0.529504398   0.561513711
H        0.688001641   0.306686668   0.567421403
H        0.921009873   0.575372150   0.241830391
H        0.008497707   0.470757885   0.061316643
H        0.812325472   0.694038393   0.067228857
H        0.420766558   0.925026166   0.758104443
H        0.508454720   0.029527326   0.938487670
H        0.311970344   0.806758996   0.932558491
H        0.079016431   0.075402819   0.258334702
H        0.991551138   0.970887607   0.438707198
H        0.187546521   0.193782481   0.432765914
  new positions in cart coord (alat unit)
C        0.654297105   0.566779531   1.065884827
C        0.883714905   0.697776549   0.212964486
C        0.370935507   1.198776319   1.492576930
C        0.141533140   0.065877828   0.640113825
N        0.883894801   0.739840703   1.066657858
N        0.654130417   0.524721342   0.213818290
N        0.141418175   0.107944261   1.491839970
N        0.371176605   1.156897890   0.639208516
O        0.012533392   0.722826401   0.883418833
O        0.907290014   0.896075690   1.245908857
O        0.500117529   0.541360222   0.030497060
O        0.630981411   0.368396262   0.392921865
O        1.012464906   0.090708859   1.675121435
O        0.118044079   0.264176393   1.312740216
O        0.525049723   1.173347746   0.822444021
O        0.394500934   1.000975706   0.459733586
H        0.593914236   0.537313632   1.265198386
H        0.503943836   0.669309814   0.957736043
H        0.705419920   0.387661746   0.967817918
H        0.944295700   0.727283419   0.412501545
H        0.008713793   0.595050505   0.104584547
H        0.832853849   0.877279576   0.114698817
H        0.431440019   1.169261388   1.293040092
H        0.521359184   0.037329058   1.600698545
H        0.319905427   1.019770551   1.590583407
H        0.081028188   0.095312928   0.440617721
H        1.016629338   1.227226446   0.748298630
H        0.192310661   0.244948868   0.738131391

     Ekin =     0.00662641 Ryd   T =   23.2 K  Etot =  -393.59775685

     second order charge density extrapolation
  NEW K-POINTS
   0.2438337   0.1977810   0.1465669   0.5000000
   0.2438441   0.1977825  -0.1465859   0.5000000
   0.2438322  -0.1977806   0.1465689   0.5000000
   0.2438425  -0.1977792  -0.1465839   0.5000000

     extrapolated charge   96.25064, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1538.10 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1539.78 secs

     total energy              =  -393.60130209 ryd
     estimated scf accuracy    <     0.00223862 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.33E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1542.13 secs

     total energy              =  -393.60422908 ryd
     estimated scf accuracy    <     0.00696441 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.33E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1543.78 secs

     total energy              =  -393.60457407 ryd
     estimated scf accuracy    <     0.00090057 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.38E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1545.01 secs

     total energy              =  -393.60449219 ryd
     estimated scf accuracy    <     0.00033668 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.51E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1546.79 secs

     total energy              =  -393.60453898 ryd
     estimated scf accuracy    <     0.00004058 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.23E-08,  avg # of iterations =  1.5

     total cpu time spent up to now is   1548.06 secs

     total energy              =  -393.60452573 ryd
     estimated scf accuracy    <     0.00003484 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.63E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1549.58 secs

     total energy              =  -393.60452640 ryd
     estimated scf accuracy    <     0.00000440 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.58E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1551.61 secs

     total energy              =  -393.60452818 ryd
     estimated scf accuracy    <     0.00000154 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.61E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1553.09 secs

     total energy              =  -393.60452825 ryd
     estimated scf accuracy    <     0.00000031 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1554.68 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.96E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is   1556.15 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.00E-11,  avg # of iterations =  2.8

     total cpu time spent up to now is   1557.69 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <        8.6E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.98E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   1559.04 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <        3.2E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.29E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1560.88 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <        6.8E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.07E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1562.64 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <        1.9E-10 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.93E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1564.72 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <        7.2E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.47E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1566.63 secs

     total energy              =  -393.60452826 ryd
     estimated scf accuracy    <        2.7E-11 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.82E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1568.30 secs

     End of self-consistent calculation

!    total energy              =  -393.60452826 ryd
     estimated scf accuracy    <        1.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00226251    0.00333266    0.00005219
     atom   2 type  1   force =    -0.00170085   -0.00139998    0.00005453
     atom   3 type  1   force =    -0.00131696    0.00427070   -0.00157471
     atom   4 type  1   force =     0.00185575   -0.00363567   -0.00192061
     atom   5 type  3   force =     0.00114720   -0.00133749   -0.00106836
     atom   6 type  3   force =    -0.00192948    0.00138200   -0.00277844
     atom   7 type  3   force =    -0.00284602   -0.00261333    0.00339204
     atom   8 type  3   force =     0.00090706    0.00128925    0.00098137
     atom   9 type  4   force =    -0.00089929    0.00047605    0.00109248
     atom  10 type  4   force =     0.00043093   -0.00237929   -0.00113829
     atom  11 type  4   force =     0.00195735   -0.00028145    0.00212136
     atom  12 type  4   force =    -0.00079376    0.00214370   -0.00024753
     atom  13 type  4   force =     0.00291214    0.00082416   -0.00303977
     atom  14 type  4   force =    -0.00048907   -0.00158204    0.00045912
     atom  15 type  4   force =    -0.00078863   -0.00017432   -0.00062983
     atom  16 type  4   force =     0.00060445    0.00224801    0.00055455
     atom  17 type  2   force =    -0.00001308    0.00008095    0.00098554
     atom  18 type  2   force =     0.00002985    0.00006465    0.00035464
     atom  19 type  2   force =     0.00019252    0.00080085    0.00026742
     atom  20 type  2   force =    -0.00050985   -0.00045519   -0.00078216
     atom  21 type  2   force =    -0.00051906    0.00030350    0.00091082
     atom  22 type  2   force =     0.00010832   -0.00292175    0.00138788
     atom  23 type  2   force =    -0.00056246    0.00039632    0.00058050
     atom  24 type  2   force =    -0.00021470   -0.00014798   -0.00054451
     atom  25 type  2   force =    -0.00051406    0.00003662    0.00019410
     atom  26 type  2   force =     0.00035988   -0.00032724    0.00033827
     atom  27 type  2   force =    -0.00033676   -0.00033058   -0.00019992
     atom  28 type  2   force =     0.00066608   -0.00006312    0.00019733

     Total force =     0.013407     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.69
   0.00000462   0.00000121   0.00000037          0.68      0.18      0.05
   0.00000121   0.00000533  -0.00000021          0.18      0.78     -0.03
   0.00000037  -0.00000021   0.00000419          0.05     -0.03      0.62


     Entering Dynamics;  it =    45   time =  0.06389 pico-seconds

  new lattice vectors (alat unit) :
   1.025482609  -0.000002680   0.000043614
  -0.000003225   1.265804929   0.000005365
   0.000071675   0.000007328   1.707356218
  new unit-cell volume =   2082.4090 (a.u.)^3
  new positions in cryst coord
C        0.638252112   0.448528481   0.624919982
C        0.861763124   0.551925500   0.124842647
C        0.361686894   0.948533965   0.875051072
C        0.138113116   0.051974752   0.375242679
N        0.862126805   0.585255657   0.625338686
N        0.637965863   0.415142146   0.125316192
N        0.137811035   0.085339173   0.874721743
N        0.362071587   0.915315747   0.374799215
O        0.012124619   0.571871801   0.518003066
O        0.884955065   0.708623461   0.730360952
O        0.487808513   0.428282006   0.017879561
O        0.615228190   0.291823714   0.230327917
O        0.987508358   0.071771127   0.982077662
O        0.114942167   0.208644678   0.769742195
O        0.512021488   0.928250076   0.482159578
O        0.384907124   0.792286463   0.269608059
H        0.579227242   0.425077732   0.741821736
H        0.491523122   0.529560461   0.561736667
H        0.688138892   0.307111190   0.567523293
H        0.920868305   0.575270293   0.241691322
H        0.008452246   0.470781333   0.061358666
H        0.812344172   0.693840446   0.067300993
H        0.420497576   0.925174380   0.758276933
H        0.508350651   0.029468940   0.938335465
H        0.311802589   0.806746188   0.932602924
H        0.079271157   0.075220941   0.258480271
H        0.991519499   0.970866688   0.438707988
H        0.187751101   0.193794528   0.432810317
  new positions in cart coord (alat unit)
C        0.654559786   0.567752430   1.066991260
C        0.883730265   0.698628624   0.213191415
C        0.370963280   1.200664412   1.494044753
C        0.141659326   0.065792277   0.640679224
N        0.884138979   0.740821768   1.067716634
N        0.654230540   0.525488184   0.213989431
N        0.141385240   0.108028787   1.493468076
N        0.371322027   1.158612961   0.639936472
O        0.012468870   0.723881909   0.884419353
O        0.907556092   0.896982051   1.247028711
O        0.500239047   0.542120297   0.030550353
O        0.630921377   0.369391935   0.393280200
O        1.012742805   0.090852797   1.676799857
O        0.117925691   0.264108795   1.314230255
O        0.525100697   1.174985683   0.823245466
O        0.394732330   1.002881054   0.460338034
H        0.594039262   0.538069372   1.266581498
H        0.504086967   0.670323041   0.959108869
H        0.705714153   0.388745172   0.968996083
H        0.944349899   0.728179275   0.412696430
H        0.008670511   0.595917759   0.104763994
H        0.833047406   0.878264972   0.114945921
H        0.431264317   1.171094720   1.294672140
H        0.521371911   0.037307443   1.602095220
H        0.319812375   1.021189301   1.592303328
H        0.081309476   0.095216719   0.441321759
H        1.016814315   1.228928397   0.749079265
H        0.192565886   0.245308737   0.738970614

     Ekin =     0.00668933 Ryd   T =   23.2 K  Etot =  -393.59783894

     second order charge density extrapolation
  NEW K-POINTS
   0.2437819   0.1975028   0.1464141   0.5000000
   0.2437944   0.1975040  -0.1464363   0.5000000
   0.2437809  -0.1975028   0.1464158   0.5000000
   0.2437934  -0.1975015  -0.1464346   0.5000000

     extrapolated charge   96.25142, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1573.72 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1575.41 secs

     total energy              =  -393.60136181 ryd
     estimated scf accuracy    <     0.00231332 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.41E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1577.74 secs

     total energy              =  -393.60433895 ryd
     estimated scf accuracy    <     0.00703456 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.41E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1579.40 secs

     total energy              =  -393.60466629 ryd
     estimated scf accuracy    <     0.00089626 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.34E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1580.62 secs

     total energy              =  -393.60461531 ryd
     estimated scf accuracy    <     0.00027937 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.91E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1582.43 secs

     total energy              =  -393.60466216 ryd
     estimated scf accuracy    <     0.00003462 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.61E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   1583.65 secs

     total energy              =  -393.60466300 ryd
     estimated scf accuracy    <     0.00003499 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.61E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   1584.88 secs

     total energy              =  -393.60465735 ryd
     estimated scf accuracy    <     0.00003454 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.60E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   1586.11 secs

     total energy              =  -393.60465900 ryd
     estimated scf accuracy    <     0.00002112 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1587.46 secs

     total energy              =  -393.60464759 ryd
     estimated scf accuracy    <     0.00002924 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1589.14 secs

     total energy              =  -393.60465056 ryd
     estimated scf accuracy    <     0.00000191 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1591.24 secs

     total energy              =  -393.60465140 ryd
     estimated scf accuracy    <     0.00000271 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   1592.46 secs

     total energy              =  -393.60465052 ryd
     estimated scf accuracy    <     0.00000234 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1594.17 secs

     total energy              =  -393.60465084 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.86E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1596.18 secs

     total energy              =  -393.60465075 ryd
     estimated scf accuracy    <     0.00000024 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.86E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1598.59 secs

     total energy              =  -393.60465080 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.35E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1600.38 secs

     total energy              =  -393.60465081 ryd
     estimated scf accuracy    <        3.5E-09 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.63E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1602.39 secs

     total energy              =  -393.60465081 ryd
     estimated scf accuracy    <        2.0E-09 ryd

     iteration # 18     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.09E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1604.11 secs

     total energy              =  -393.60465081 ryd
     estimated scf accuracy    <        3.7E-10 ryd

     iteration # 19     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.84E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is   1605.88 secs

     total energy              =  -393.60465081 ryd
     estimated scf accuracy    <        5.1E-11 ryd

     iteration # 20     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.34E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1607.74 secs

     End of self-consistent calculation

!    total energy              =  -393.60465081 ryd
     estimated scf accuracy    <        4.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00146544    0.00346014    0.00253529
     atom   2 type  1   force =    -0.00090321   -0.00150136   -0.00059988
     atom   3 type  1   force =    -0.00311807    0.00112883    0.00114459
     atom   4 type  1   force =     0.00216772   -0.00144432    0.00174246
     atom   5 type  3   force =     0.00084231   -0.00126132   -0.00064354
     atom   6 type  3   force =    -0.00265363    0.00188063   -0.00304694
     atom   7 type  3   force =    -0.00257522   -0.00270644    0.00293447
     atom   8 type  3   force =     0.00077974    0.00159674    0.00096385
     atom   9 type  4   force =    -0.00067517    0.00039345    0.00083272
     atom  10 type  4   force =     0.00048158   -0.00237093   -0.00107396
     atom  11 type  4   force =     0.00250859   -0.00056004    0.00273876
     atom  12 type  4   force =    -0.00061899    0.00230135   -0.00058500
     atom  13 type  4   force =     0.00275460    0.00082701   -0.00279412
     atom  14 type  4   force =    -0.00046397   -0.00164628    0.00052876
     atom  15 type  4   force =    -0.00077389   -0.00020131   -0.00052560
     atom  16 type  4   force =     0.00063091    0.00203056    0.00031083
     atom  17 type  2   force =     0.00079605    0.00047930   -0.00098126
     atom  18 type  2   force =    -0.00005711    0.00010629    0.00009845
     atom  19 type  2   force =     0.00027172    0.00013982   -0.00022382
     atom  20 type  2   force =    -0.00054234   -0.00054104   -0.00063337
     atom  21 type  2   force =    -0.00103973    0.00063876    0.00128221
     atom  22 type  2   force =    -0.00005009   -0.00335401    0.00148374
     atom  23 type  2   force =    -0.00019381    0.00022650   -0.00073595
     atom  24 type  2   force =     0.00024956    0.00017360   -0.00016066
     atom  25 type  2   force =     0.00038438    0.00307461   -0.00144399
     atom  26 type  2   force =    -0.00002490   -0.00016978   -0.00074505
     atom  27 type  2   force =     0.00059734    0.00032792   -0.00093545
     atom  28 type  2   force =    -0.00023980   -0.00302868   -0.00146755

     Total force =     0.013925     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.24
   0.00000293  -0.00000066   0.00000142          0.43     -0.10      0.21
  -0.00000066  -0.00000028   0.00000155         -0.10     -0.04      0.23
   0.00000142   0.00000155   0.00000214          0.21      0.23      0.32


     Entering Dynamics;  it =    46   time =  0.06534 pico-seconds

  new lattice vectors (alat unit) :
   1.025698299  -0.000003281   0.000052156
  -0.000003947   1.267584645   0.000006021
   0.000085713   0.000008224   1.709118852
  new unit-cell volume =   2087.9288 (a.u.)^3
  new positions in cryst coord
C        0.638317041   0.448653111   0.624990856
C        0.861665709   0.551795517   0.124802481
C        0.361581973   0.948558685   0.875076292
C        0.138189773   0.051937726   0.375283068
N        0.862179289   0.585192699   0.625315198
N        0.637905694   0.415176469   0.125275304
N        0.137723278   0.085264802   0.874781229
N        0.362124094   0.915401870   0.374837680
O        0.012048770   0.571906272   0.518057641
O        0.885033353   0.708330177   0.730260932
O        0.487840384   0.428276128   0.017900414
O        0.615090975   0.292207086   0.230250452
O        0.987580842   0.071788646   0.982033840
O        0.114805157   0.208290548   0.769830096
O        0.511950249   0.928235433   0.482131370
O        0.385077085   0.792686847   0.269652021
H        0.579279240   0.425101992   0.741773671
H        0.491415274   0.529717756   0.561835036
H        0.688287897   0.307157305   0.567444082
H        0.920653910   0.575097428   0.241543964
H        0.008297372   0.470858432   0.061470526
H        0.812333039   0.693374569   0.067452968
H        0.420494173   0.925180920   0.758242292
H        0.508379936   0.029485573   0.938331124
H        0.311841012   0.806940334   0.932533222
H        0.079263631   0.075216551   0.258447698
H        0.991569551   0.970890929   0.438668000
H        0.187721216   0.193600812   0.432738464
  new positions in cart coord (alat unit)
C        0.654772503   0.568708840   1.068219647
C        0.883817571   0.699445724   0.213350537
C        0.370945277   1.202384434   1.495633958
C        0.141772977   0.065838097   0.641410886
N        0.884387119   0.741783593   1.068786485
N        0.654307885   0.526270255   0.214146154
N        0.141337175   0.108087096   1.495112786
N        0.371458582   1.160351249   0.640666543
O        0.012400550   0.724943830   0.885426152
O        0.907837002   0.897871558   1.248153151
O        0.500376896   0.542874791   0.030621958
O        0.630916350   0.370397092   0.393559229
O        1.013043880   0.091003022   1.678464490
O        0.117820617   0.264031855   1.315738372
O        0.525144161   1.176619267   0.824052105
O        0.394992895   1.004798630   0.460892209
H        0.594227633   0.538856957   1.267812137
H        0.504089877   0.671465102   0.960271672
H        0.706023150   0.389350292   0.969867126
H        0.944331584   0.728983635   0.412878822
H        0.008514010   0.596853397   0.105063703
H        0.833211662   0.878908847   0.115331682
H        0.431361498   1.172749984   1.295953697
H        0.521524747   0.037381508   1.603746105
H        0.319931541   1.022871823   1.593831232
H        0.081322427   0.095345210   0.441722419
H        1.017084969   1.230686788   0.749793311
H        0.192581659   0.245408359   0.739612423

     Ekin =     0.00670916 Ryd   T =   23.3 K  Etot =  -393.59794165

     second order charge density extrapolation
  NEW K-POINTS
   0.2437296   0.1972256   0.1462610   0.5000000
   0.2437445   0.1972269  -0.1462874   0.5000000
   0.2437283  -0.1972254   0.1462629   0.5000000
   0.2437432  -0.1972240  -0.1462855   0.5000000

     extrapolated charge   96.25106, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1613.21 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1614.88 secs

     total energy              =  -393.60152023 ryd
     estimated scf accuracy    <     0.00227481 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.37E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1617.22 secs

     total energy              =  -393.60446021 ryd
     estimated scf accuracy    <     0.00706746 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.37E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1618.88 secs

     total energy              =  -393.60481692 ryd
     estimated scf accuracy    <     0.00090174 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.39E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1620.12 secs

     total energy              =  -393.60473175 ryd
     estimated scf accuracy    <     0.00033457 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.49E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   1621.94 secs

     total energy              =  -393.60478131 ryd
     estimated scf accuracy    <     0.00003359 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.50E-08,  avg # of iterations =  1.5

     total cpu time spent up to now is   1623.20 secs

     total energy              =  -393.60477042 ryd
     estimated scf accuracy    <     0.00002515 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1624.85 secs

     total energy              =  -393.60477313 ryd
     estimated scf accuracy    <     0.00000127 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.32E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1627.13 secs

     total energy              =  -393.60477401 ryd
     estimated scf accuracy    <     0.00000149 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.32E-09,  avg # of iterations =  2.2

     total cpu time spent up to now is   1628.48 secs

     total energy              =  -393.60477370 ryd
     estimated scf accuracy    <     0.00000083 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.65E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1630.01 secs

     total energy              =  -393.60477378 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.08E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1631.57 secs

     total energy              =  -393.60477378 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.06E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1633.07 secs

     total energy              =  -393.60477378 ryd
     estimated scf accuracy    <        6.2E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.47E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   1634.61 secs

     total energy              =  -393.60477378 ryd
     estimated scf accuracy    <        1.0E-09 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.06E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1636.47 secs

     total energy              =  -393.60477378 ryd
     estimated scf accuracy    <        3.1E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.25E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1638.26 secs

     total energy              =  -393.60477378 ryd
     estimated scf accuracy    <        5.9E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.17E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1640.33 secs

     total energy              =  -393.60477378 ryd
     estimated scf accuracy    <        1.8E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.90E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1642.23 secs

     End of self-consistent calculation

!    total energy              =  -393.60477378 ryd
     estimated scf accuracy    <        3.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00109219    0.00160614    0.00006983
     atom   2 type  1   force =    -0.00111474   -0.00255194    0.00075340
     atom   3 type  1   force =    -0.00154335    0.00189499   -0.00031253
     atom   4 type  1   force =     0.00123796   -0.00164560   -0.00039275
     atom   5 type  3   force =     0.00048673   -0.00134855   -0.00022550
     atom   6 type  3   force =    -0.00267653    0.00245219   -0.00347393
     atom   7 type  3   force =    -0.00181710   -0.00301518    0.00202651
     atom   8 type  3   force =     0.00069877    0.00180362    0.00056098
     atom   9 type  4   force =    -0.00053696    0.00026292    0.00055009
     atom  10 type  4   force =     0.00050579   -0.00233508   -0.00091642
     atom  11 type  4   force =     0.00261907   -0.00068867    0.00291901
     atom  12 type  4   force =    -0.00065045    0.00203374   -0.00032955
     atom  13 type  4   force =     0.00218926    0.00078192   -0.00207674
     atom  14 type  4   force =    -0.00032530   -0.00182093    0.00067101
     atom  15 type  4   force =    -0.00075755   -0.00023858   -0.00046475
     atom  16 type  4   force =     0.00040447    0.00235377    0.00063149
     atom  17 type  2   force =     0.00099969    0.00058609   -0.00115088
     atom  18 type  2   force =     0.00115042   -0.00080163    0.00093262
     atom  19 type  2   force =    -0.00060273    0.00285706    0.00126484
     atom  20 type  2   force =    -0.00047394   -0.00054018   -0.00052444
     atom  21 type  2   force =    -0.00037442    0.00014490    0.00076088
     atom  22 type  2   force =    -0.00054885   -0.00186108    0.00056713
     atom  23 type  2   force =    -0.00087453    0.00063228    0.00132549
     atom  24 type  2   force =    -0.00070866   -0.00051836   -0.00088217
     atom  25 type  2   force =     0.00018245    0.00297911   -0.00128202
     atom  26 type  2   force =     0.00066894   -0.00057867    0.00143576
     atom  27 type  2   force =     0.00083990    0.00054747   -0.00112460
     atom  28 type  2   force =    -0.00007053   -0.00299172   -0.00131275

     Total force =     0.013069     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=   -0.26
   0.00000052   0.00000032   0.00000028          0.08      0.05      0.04
   0.00000032  -0.00000303  -0.00000006          0.05     -0.45     -0.01
   0.00000028  -0.00000006  -0.00000281          0.04     -0.01     -0.41


     Entering Dynamics;  it =    47   time =  0.06679 pico-seconds

  new lattice vectors (alat unit) :
   1.025914705  -0.000003054   0.000060912
  -0.000003675   1.266095837   0.000005973
   0.000100103   0.000008158   1.708158941
  new unit-cell volume =   2084.7449 (a.u.)^3
  new positions in cryst coord
C        0.638422064   0.448772701   0.624991079
C        0.861594011   0.551664494   0.124833353
C        0.361518905   0.948624198   0.875066852
C        0.138238750   0.051883808   0.375271256
N        0.862215048   0.585112982   0.625305892
N        0.637833856   0.415229894   0.125219359
N        0.137640282   0.085153089   0.874836029
N        0.362175293   0.915507040   0.374861361
O        0.011960256   0.571938940   0.518109398
O        0.885121737   0.708020887   0.730169981
O        0.487887863   0.428265996   0.017932077
O        0.614920311   0.292598061   0.230204988
O        0.987668449   0.071813794   0.981984606
O        0.114717576   0.207927160   0.769933639
O        0.511873277   0.928216357   0.482103879
O        0.385169811   0.793094278   0.269738335
H        0.579437921   0.425176904   0.741664935
H        0.491491016   0.529673954   0.561870379
H        0.688230386   0.307358840   0.567513218
H        0.920399475   0.574864260   0.241376824
H        0.008157319   0.470898201   0.061648586
H        0.812099171   0.692781487   0.067582467
H        0.420435807   0.925213939   0.758305503
H        0.508319203   0.029449707   0.938290342
H        0.311870759   0.807374152   0.932395838
H        0.079307538   0.075188294   0.258511055
H        0.991701581   0.970961182   0.438563436
H        0.187711308   0.193166429   0.432598358
  new positions in cart coord (alat unit)
C        0.655027498   0.568192397   1.067625668
C        0.883932435   0.698458506   0.213290984
C        0.370971671   1.201055182   1.494780955
C        0.141858542   0.065692512   0.641031682
N        0.884619542   0.740811579   1.068177864
N        0.654374141   0.525719913   0.213935899
N        0.141294450   0.107818688   1.494367878
N        0.371595120   1.159121605   0.640350314
O        0.012319965   0.724133701   0.885017345
O        0.908129896   0.896425551   1.247304525
O        0.500531555   0.542224451   0.030663114
O        0.630877759   0.370457187   0.393265913
O        1.013361621   0.090928140   1.677446375
O        0.117766757   0.263261643   1.315177259
O        0.525183171   1.175213235   0.823546775
O        0.395175460   1.004134388   0.460784147
H        0.594526564   0.538318989   1.266919424
H        0.504282160   0.670621070   0.959797014
H        0.706121353   0.389148275   0.969446536
H        0.944273406   0.727832404   0.412369477
H        0.008373154   0.596202730   0.105308892
H        0.833148701   0.877125828   0.115495201
H        0.431403785   1.171414419   1.295337461
H        0.521585963   0.037292253   1.602780176
H        0.320043166   1.022219706   1.592704107
H        0.081388370   0.095197453   0.441583250
H        1.017441568   1.229330460   0.749202260
H        0.192618386   0.244570167   0.738959341

     Ekin =     0.00671346 Ryd   T =   23.3 K  Etot =  -393.59806032

     second order charge density extrapolation
  NEW K-POINTS
   0.2436769   0.1974574   0.1463412   0.5000000
   0.2436943   0.1974588  -0.1463716   0.5000000
   0.2436757  -0.1974574   0.1463431   0.5000000
   0.2436931  -0.1974560  -0.1463697   0.5000000

     extrapolated charge   95.82380, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1647.64 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is   1649.39 secs

     total energy              =  -393.60274414 ryd
     estimated scf accuracy    <     0.00178203 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.86E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is   1651.72 secs

     total energy              =  -393.60446374 ryd
     estimated scf accuracy    <     0.00409542 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.86E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is   1653.44 secs

     total energy              =  -393.60475952 ryd
     estimated scf accuracy    <     0.00036372 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.79E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   1654.95 secs

     total energy              =  -393.60475935 ryd
     estimated scf accuracy    <     0.00008368 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.72E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1656.79 secs

     total energy              =  -393.60477325 ryd
     estimated scf accuracy    <     0.00000953 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.93E-09,  avg # of iterations =  3.2

     total cpu time spent up to now is   1658.37 secs

     total energy              =  -393.60477192 ryd
     estimated scf accuracy    <     0.00000464 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.83E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   1660.04 secs

     total energy              =  -393.60477256 ryd
     estimated scf accuracy    <     0.00000027 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.78E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1662.43 secs

     total energy              =  -393.60477266 ryd
     estimated scf accuracy    <     0.00000047 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.78E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1664.10 secs

     total energy              =  -393.60477266 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.28E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1665.77 secs

     total energy              =  -393.60477268 ryd
     estimated scf accuracy    <        4.1E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.29E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1667.76 secs

     total energy              =  -393.60477268 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.25E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1669.52 secs

     total energy              =  -393.60477268 ryd
     estimated scf accuracy    <        3.2E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.35E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is   1671.21 secs

     total energy              =  -393.60477268 ryd
     estimated scf accuracy    <        5.6E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.88E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1673.15 secs

     total energy              =  -393.60477268 ryd
     estimated scf accuracy    <        2.6E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.69E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1674.86 secs

     End of self-consistent calculation

!    total energy              =  -393.60477268 ryd
     estimated scf accuracy    <        4.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00076880    0.00184067   -0.00039746
     atom   2 type  1   force =    -0.00192840   -0.00476580    0.00028312
     atom   3 type  1   force =    -0.00085377    0.00414562   -0.00091926
     atom   4 type  1   force =     0.00111574   -0.00360283   -0.00143666
     atom   5 type  3   force =    -0.00121959   -0.00333785   -0.00196854
     atom   6 type  3   force =    -0.00069251    0.00432797   -0.00435485
     atom   7 type  3   force =     0.00081961   -0.00491206    0.00265325
     atom   8 type  3   force =    -0.00129751    0.00417149    0.00234411
     atom   9 type  4   force =     0.00152476   -0.00061693   -0.00253933
     atom  10 type  4   force =     0.00103923    0.00187528    0.00429618
     atom  11 type  4   force =     0.00059907    0.00005909   -0.00018709
     atom  12 type  4   force =    -0.00127982   -0.00214764    0.00443413
     atom  13 type  4   force =    -0.00037074   -0.00021387    0.00168576
     atom  14 type  4   force =    -0.00097543    0.00239612   -0.00442806
     atom  15 type  4   force =     0.00112325    0.00062329    0.00246836
     atom  16 type  4   force =     0.00109653   -0.00219042   -0.00480511
     atom  17 type  2   force =     0.00050108    0.00033253    0.00072351
     atom  18 type  2   force =     0.00060193    0.00002536    0.00033559
     atom  19 type  2   force =    -0.00014605    0.00052049    0.00008914
     atom  20 type  2   force =     0.00031293    0.00012058    0.00264530
     atom  21 type  2   force =     0.00096958   -0.00110094   -0.00055900
     atom  22 type  2   force =    -0.00110720    0.00268920   -0.00158980
     atom  23 type  2   force =    -0.00063022    0.00047356   -0.00008083
     atom  24 type  2   force =    -0.00024436    0.00019914   -0.00035239
     atom  25 type  2   force =    -0.00065193   -0.00136738    0.00089789
     atom  26 type  2   force =     0.00042908   -0.00037069   -0.00000318
     atom  27 type  2   force =    -0.00023666   -0.00054550   -0.00011284
     atom  28 type  2   force =     0.00073258    0.00137152    0.00087805

     Total force =     0.018208     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    4.03
   0.00001343   0.00000111  -0.00000093          1.98      0.16     -0.14
   0.00000111   0.00003061  -0.00000045          0.16      4.50     -0.07
  -0.00000093  -0.00000045   0.00003819         -0.14     -0.07      5.62


     Entering Dynamics;  it =    48   time =  0.06824 pico-seconds

  new lattice vectors (alat unit) :
   1.026146367  -0.000002002   0.000054138
  -0.000002408   1.266124526   0.000005606
   0.000088970   0.000007657   1.708184873
  new unit-cell volume =   2085.2946 (a.u.)^3
  new positions in cryst coord
C        0.638492753   0.448912034   0.624968454
C        0.861511319   0.551498280   0.124840169
C        0.361495185   0.948724131   0.875050354
C        0.138268949   0.051801986   0.375246875
N        0.862182225   0.585042808   0.625274820
N        0.637818250   0.415323169   0.125150502
N        0.137670766   0.085018957   0.874889462
N        0.362134866   0.915608309   0.374903855
O        0.011967069   0.571936691   0.518102833
O        0.885125454   0.708028907   0.730181075
O        0.487917091   0.428269131   0.017924262
O        0.614915776   0.292589427   0.230216071
O        0.987664669   0.071812445   0.981990012
O        0.114713931   0.207936456   0.769922366
O        0.511878669   0.928218616   0.482110226
O        0.385173871   0.793085245   0.269726143
H        0.579457399   0.425188457   0.741707163
H        0.491632134   0.529690023   0.561914876
H        0.688140753   0.307609025   0.567537389
H        0.920427567   0.574877627   0.241485157
H        0.008226450   0.470838349   0.061619385
H        0.812036206   0.692947354   0.067514933
H        0.420328776   0.925279503   0.758283226
H        0.508267491   0.029498351   0.938244092
H        0.311825413   0.807263089   0.932443363
H        0.079391164   0.075129696   0.258496619
H        0.991672514   0.970925269   0.438569977
H        0.187760066   0.193277875   0.432645403
  new positions in cart coord (alat unit)
C        0.655241541   0.568382044   1.067598743
C        0.884046489   0.698264730   0.213299820
C        0.371022540   1.201208867   1.494772667
C        0.141917441   0.065590362   0.640998811
N        0.884779380   0.740740110   1.068134946
N        0.654505014   0.525850532   0.213817053
N        0.141347991   0.107651010   1.494480874
N        0.371634527   1.159276282   0.640429832
O        0.012324683   0.724147015   0.885019277
O        0.908331528   0.896456584   1.247336156
O        0.500674914   0.542241211   0.030646768
O        0.631013367   0.370455182   0.393286540
O        1.013575707   0.090929041   1.677474357
O        0.117781283   0.263279113   1.315177116
O        0.525303095   1.175243022   0.823566311
O        0.395266856   1.004145974   0.460767416
H        0.594673071   0.538346053   1.267006711
H        0.504535247   0.670656848   0.959884078
H        0.706182886   0.389474300   0.969497763
H        0.944513504   0.727866669   0.412554346
H        0.008445890   0.596140437   0.105260387
H        0.833272341   0.877356531   0.115375834
H        0.431384083   1.171524037   1.295315880
H        0.521640244   0.037354752   1.602722048
H        0.320059531   1.022102112   1.592807056
H        0.081489773   0.095125371   0.441564734
H        1.017637828   1.229313669   0.749217731
H        0.192707337   0.244716795   0.739049581

     Ekin =     0.00108924 Ryd   T =   22.9 K  Etot =  -393.60368344

     second order charge density extrapolation
  NEW K-POINTS
   0.2436226   0.1974527   0.1463406   0.5000000
   0.2436381   0.1974540  -0.1463678   0.5000000
   0.2436219  -0.1974531   0.1463424   0.5000000
   0.2436373  -0.1974518  -0.1463660   0.5000000

     extrapolated charge   96.01132, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1680.49 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.00E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1682.85 secs

     total energy              =  -393.60483084 ryd
     estimated scf accuracy    <     0.00002393 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is   1685.23 secs

     total energy              =  -393.60483937 ryd
     estimated scf accuracy    <     0.00002667 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1687.07 secs

     total energy              =  -393.60484307 ryd
     estimated scf accuracy    <     0.00000439 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.57E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   1688.91 secs

     total energy              =  -393.60484406 ryd
     estimated scf accuracy    <     0.00000229 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.39E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   1690.62 secs

     total energy              =  -393.60484438 ryd
     estimated scf accuracy    <     0.00000030 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.14E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1692.54 secs

     total energy              =  -393.60484444 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.67E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1694.26 secs

     total energy              =  -393.60484445 ryd
     estimated scf accuracy    <        8.2E-09 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.59E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1696.21 secs

     total energy              =  -393.60484445 ryd
     estimated scf accuracy    <        1.9E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.93E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1698.23 secs

     total energy              =  -393.60484445 ryd
     estimated scf accuracy    <        7.4E-10 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.73E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1699.96 secs

     total energy              =  -393.60484445 ryd
     estimated scf accuracy    <        9.2E-11 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.63E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1701.56 secs

     End of self-consistent calculation

!    total energy              =  -393.60484445 ryd
     estimated scf accuracy    <        6.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00042194    0.00153338    0.00148390
     atom   2 type  1   force =    -0.00122710   -0.00159779   -0.00006313
     atom   3 type  1   force =    -0.00137808    0.00180410   -0.00006680
     atom   4 type  1   force =     0.00112422   -0.00180587   -0.00008225
     atom   5 type  3   force =    -0.00034382   -0.00161650   -0.00104444
     atom   6 type  3   force =    -0.00065072    0.00217988   -0.00209747
     atom   7 type  3   force =     0.00001805   -0.00243400    0.00084566
     atom   8 type  3   force =    -0.00048131    0.00218354    0.00098559
     atom   9 type  4   force =     0.00123184   -0.00081639   -0.00236746
     atom  10 type  4   force =     0.00087680    0.00095712    0.00335811
     atom  11 type  4   force =     0.00016379    0.00031394   -0.00081801
     atom  12 type  4   force =    -0.00119469   -0.00092399    0.00306906
     atom  13 type  4   force =    -0.00017092   -0.00057987    0.00177630
     atom  14 type  4   force =    -0.00067739    0.00088277   -0.00292357
     atom  15 type  4   force =     0.00080548    0.00090204    0.00241156
     atom  16 type  4   force =     0.00082493   -0.00095165   -0.00355718
     atom  17 type  2   force =     0.00081995    0.00058491   -0.00019471
     atom  18 type  2   force =    -0.00008549    0.00065933   -0.00016015
     atom  19 type  2   force =     0.00017509   -0.00061807   -0.00052938
     atom  20 type  2   force =    -0.00023746   -0.00029347    0.00119321
     atom  21 type  2   force =     0.00037267   -0.00091176   -0.00022705
     atom  22 type  2   force =    -0.00037358    0.00036014   -0.00037208
     atom  23 type  2   force =    -0.00062775    0.00049708   -0.00008461
     atom  24 type  2   force =    -0.00004486    0.00037456   -0.00014715
     atom  25 type  2   force =    -0.00003306    0.00020355    0.00003515
     atom  26 type  2   force =     0.00038962   -0.00037934   -0.00012081
     atom  27 type  2   force =     0.00011627   -0.00038499   -0.00033260
     atom  28 type  2   force =     0.00018558   -0.00012266    0.00003032

     Total force =     0.010921     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    3.45
   0.00001357   0.00000060  -0.00000020          2.00      0.09     -0.03
   0.00000060   0.00002552   0.00000114          0.09      3.75      0.17
  -0.00000020   0.00000114   0.00003121         -0.03      0.17      4.59


     Entering Dynamics;  it =    49   time =  0.06970 pico-seconds

  new lattice vectors (alat unit) :
   1.026393344  -0.000000379   0.000053983
  -0.000000456   1.266176648   0.000005867
   0.000088716   0.000008014   1.708231969
  new unit-cell volume =   2085.9399 (a.u.)^3
  new positions in cryst coord
C        0.638516391   0.448983363   0.625021458
C        0.861370647   0.551351858   0.124835490
C        0.361413275   0.948807738   0.875048693
C        0.138333709   0.051719574   0.375245140
N        0.862162091   0.584963270   0.625236589
N        0.637778955   0.415428087   0.125075798
N        0.137671107   0.084862672   0.874929043
N        0.362102867   0.915728245   0.374943661
O        0.011980197   0.571929306   0.518087420
O        0.885136016   0.708037636   0.730205184
O        0.487920904   0.428276045   0.017910928
O        0.614900614   0.292580890   0.230238754
O        0.987662996   0.071806953   0.982001848
O        0.114704988   0.207944968   0.769899309
O        0.511886872   0.928226600   0.482125554
O        0.385183999   0.793076549   0.269699963
H        0.579543320   0.425238467   0.741686676
H        0.491616245   0.529727610   0.561904773
H        0.688154528   0.307569608   0.567515852
H        0.920360885   0.574814404   0.241645059
H        0.008293743   0.470687971   0.061594409
H        0.811861086   0.693062919   0.067414806
H        0.420160858   0.925387702   0.758269583
H        0.508256681   0.029596326   0.938218242
H        0.311833878   0.807291822   0.932435970
H        0.079507361   0.075037286   0.258473679
H        0.991693543   0.970886431   0.438541605
H        0.187760201   0.193253348   0.432638015
  new positions in cart coord (alat unit)
C        0.655424218   0.568497017   1.067718740
C        0.884115922   0.698109521   0.213297709
C        0.371029378   1.201365076   1.494811229
C        0.142018065   0.065489072   0.641013515
N        0.884972634   0.740671516   1.068099105
N        0.654622981   0.526006103   0.213695343
N        0.141382290   0.107458093   1.494589692
N        0.371692818   1.159476587   0.640515669
O        0.012342096   0.724167679   0.885017496
O        0.908562173   0.896506237   1.247411777
O        0.500800162   0.542273086   0.030624872
O        0.631150190   0.370460702   0.393336110
O        1.013817812   0.090927783   1.677540689
O        0.117800644   0.263301190   1.315174025
O        0.525439627   1.175302514   0.823615363
O        0.395373858   1.004177021   0.460735546
H        0.594905012   0.538432741   1.267006672
H        0.504641250   0.670733046   0.959893344
H        0.706367434   0.389441743   0.969487675
H        0.944673462   0.727818163   0.412838871
H        0.008517892   0.595974607   0.105220748
H        0.833294480   0.877540315   0.115208020
H        0.431317156   1.171710216   1.295328455
H        0.521754496   0.037481503   1.602722006
H        0.320146571   1.022181407   1.592838503
H        0.081628722   0.095012500   0.441537733
H        1.017906114   1.229316865   0.749190021
H        0.192754115   0.244696272   0.739057358

     Ekin =     0.00024346 Ryd   T =   22.4 K  Etot =  -393.60460100

     second order charge density extrapolation
  NEW K-POINTS
   0.2435637   0.1974442   0.1463366   0.5000000
   0.2435791   0.1974456  -0.1463637   0.5000000
   0.2435636  -0.1974454   0.1463384   0.5000000
   0.2435790  -0.1974440  -0.1463619   0.5000000

     extrapolated charge   96.03151, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1707.07 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.98E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1709.44 secs

     total energy              =  -393.60483544 ryd
     estimated scf accuracy    <     0.00003951 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.12E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1711.77 secs

     total energy              =  -393.60487544 ryd
     estimated scf accuracy    <     0.00010039 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.12E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1713.42 secs

     total energy              =  -393.60488047 ryd
     estimated scf accuracy    <     0.00001013 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.05E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1715.07 secs

     total energy              =  -393.60488176 ryd
     estimated scf accuracy    <     0.00000078 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.17E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is   1717.16 secs

     total energy              =  -393.60488197 ryd
     estimated scf accuracy    <     0.00000022 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1718.84 secs

     total energy              =  -393.60488200 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.08E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1720.83 secs

     total energy              =  -393.60488200 ryd
     estimated scf accuracy    <        6.3E-09 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.60E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1722.95 secs

     total energy              =  -393.60488200 ryd
     estimated scf accuracy    <        6.0E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.26E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1724.70 secs

     total energy              =  -393.60488201 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.09E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1726.37 secs

     total energy              =  -393.60488201 ryd
     estimated scf accuracy    <        9.3E-11 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.67E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1728.42 secs

     total energy              =  -393.60488201 ryd
     estimated scf accuracy    <        5.9E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.13E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1730.08 secs

     End of self-consistent calculation

!    total energy              =  -393.60488201 ryd
     estimated scf accuracy    <        2.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00050220    0.00050842   -0.00047308
     atom   2 type  1   force =     0.00002941    0.00088920   -0.00002427
     atom   3 type  1   force =    -0.00088521    0.00118912    0.00022202
     atom   4 type  1   force =     0.00083248   -0.00100067   -0.00005159
     atom   5 type  3   force =     0.00033989    0.00007922    0.00023864
     atom   6 type  3   force =    -0.00076667   -0.00023652    0.00033849
     atom   7 type  3   force =    -0.00077689    0.00022194   -0.00086453
     atom   8 type  3   force =     0.00054769   -0.00013252   -0.00042742
     atom   9 type  4   force =     0.00078028   -0.00098648   -0.00208535
     atom  10 type  4   force =     0.00069515   -0.00021528    0.00205873
     atom  11 type  4   force =    -0.00023700    0.00052159   -0.00135564
     atom  12 type  4   force =    -0.00109284    0.00053150    0.00139081
     atom  13 type  4   force =    -0.00002365   -0.00090658    0.00177164
     atom  14 type  4   force =    -0.00039259   -0.00079280   -0.00126107
     atom  15 type  4   force =     0.00040649    0.00114442    0.00216982
     atom  16 type  4   force =     0.00052614    0.00057659   -0.00198258
     atom  17 type  2   force =     0.00062505    0.00053923    0.00056149
     atom  18 type  2   force =     0.00034570    0.00044787    0.00016413
     atom  19 type  2   force =    -0.00019503    0.00034647    0.00006137
     atom  20 type  2   force =    -0.00087433   -0.00060497   -0.00077864
     atom  21 type  2   force =    -0.00062330   -0.00034121    0.00037700
     atom  22 type  2   force =     0.00041577   -0.00167821    0.00077041
     atom  23 type  2   force =    -0.00057219    0.00046447   -0.00007664
     atom  24 type  2   force =    -0.00041307    0.00020787   -0.00031886
     atom  25 type  2   force =     0.00014650    0.00038729   -0.00004944
     atom  26 type  2   force =     0.00041938   -0.00038734    0.00005742
     atom  27 type  2   force =     0.00022031   -0.00041226   -0.00032878
     atom  28 type  2   force =     0.00002031   -0.00036035   -0.00010407

     Total force =     0.007138     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.71
   0.00001232   0.00000167  -0.00000062          1.81      0.25     -0.09
   0.00000167   0.00001977   0.00000131          0.25      2.91      0.19
  -0.00000062   0.00000131   0.00002316         -0.09      0.19      3.41


     Entering Dynamics;  it =    50   time =  0.07115 pico-seconds

  new lattice vectors (alat unit) :
   1.026654248   0.000002814   0.000053353
   0.000003385   1.266246940   0.000006785
   0.000087681   0.000009268   1.708294779
  new unit-cell volume =   2086.6626 (a.u.)^3
  new positions in cryst coord
C        0.638530213   0.448993492   0.625012059
C        0.861372520   0.551357562   0.124835462
C        0.361329771   0.948899164   0.875061692
C        0.138417061   0.051638555   0.375242031
N        0.862164086   0.584965107   0.625237995
N        0.637776143   0.415425119   0.125078225
N        0.137667457   0.084865828   0.874926019
N        0.362105997   0.915725667   0.374941767
O        0.011994177   0.571914343   0.518064369
O        0.885153230   0.708032284   0.730235392
O        0.487915460   0.428285190   0.017893310
O        0.614873149   0.292592985   0.230258825
O        0.987662759   0.071794603   0.982019342
O        0.114695533   0.207927583   0.769881483
O        0.511893571   0.928243055   0.482148248
O        0.385197100   0.793089750   0.269670535
H        0.579640660   0.425308216   0.741748364
H        0.491667672   0.529771455   0.561920605
H        0.688139001   0.307596000   0.567523416
H        0.920307975   0.574786412   0.241603012
H        0.008221607   0.470670679   0.061620636
H        0.811894214   0.692969786   0.067448515
H        0.419938822   0.925534182   0.758251698
H        0.508157429   0.029632165   0.938173301
H        0.311862790   0.807349976   0.932429870
H        0.079663573   0.074920432   0.258488252
H        0.991743238   0.970813214   0.438498571
H        0.187761027   0.193199763   0.432625902
  new positions in cart coord (alat unit)
C        0.655606077   0.568544224   1.067741951
C        0.884344569   0.698158406   0.213305466
C        0.371040682   1.201549790   1.494889036
C        0.142139540   0.065391029   0.641031737
N        0.885201223   0.740718497   1.068140770
N        0.654787960   0.526033740   0.213707324
N        0.141413881   0.107469591   1.494639472
N        0.371793635   1.159539317   0.640536596
O        0.012361233   0.724189622   0.885011177
O        0.908812748   0.896552971   1.247509338
O        0.500923498   0.542316350   0.030595986
O        0.631283310   0.370498835   0.393384740
O        1.014074514   0.090921577   1.677631696
O        0.117820864   0.263295124   1.315192048
O        0.525583126   1.175390836   0.823684944
O        0.395490568   1.004251052   0.460702699
H        0.595157023   0.538553733   1.267158668
H        0.504823767   0.670828075   0.959955863
H        0.706531631   0.389499689   0.969536090
H        0.944861221   0.727826364   0.412782166
H        0.008447744   0.595985901   0.105269843
H        0.833542904   0.877473780   0.115269966
H        0.431201593   1.171963035   1.295346101
H        0.521784343   0.037531763   1.602703864
H        0.320259747   1.022313955   1.592887196
H        0.081809864   0.094870387   0.441578890
H        1.018219142   1.229296116   0.749144319
H        0.192804243   0.244643147   0.739063899

     Ekin =     0.00024535 Ryd   T =   22.0 K  Etot =  -393.60463666

     second order charge density extrapolation
  NEW K-POINTS
   0.2435013   0.1974324   0.1463312   0.5000000
   0.2435165   0.1974340  -0.1463583   0.5000000
   0.2435024  -0.1974353   0.1463333   0.5000000
   0.2435176  -0.1974337  -0.1463562   0.5000000

     extrapolated charge   96.03563, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1735.49 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.96E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1737.84 secs

     total energy              =  -393.60485290 ryd
     estimated scf accuracy    <     0.00005135 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.35E-08,  avg # of iterations =  3.8

     total cpu time spent up to now is   1740.33 secs

     total energy              =  -393.60490216 ryd
     estimated scf accuracy    <     0.00014230 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.35E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1742.24 secs

     total energy              =  -393.60491350 ryd
     estimated scf accuracy    <     0.00001420 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.48E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1743.79 secs

     total energy              =  -393.60491085 ryd
     estimated scf accuracy    <     0.00000768 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.00E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   1745.77 secs

     total energy              =  -393.60491253 ryd
     estimated scf accuracy    <     0.00000153 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.59E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   1747.52 secs

     total energy              =  -393.60491275 ryd
     estimated scf accuracy    <     0.00000034 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.51E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1749.16 secs

     total energy              =  -393.60491279 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.11E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1751.22 secs

     total energy              =  -393.60491280 ryd
     estimated scf accuracy    <        7.1E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.37E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1753.04 secs

     total energy              =  -393.60491280 ryd
     estimated scf accuracy    <        3.1E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.22E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1754.77 secs

     total energy              =  -393.60491280 ryd
     estimated scf accuracy    <        4.0E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.18E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1756.55 secs

     total energy              =  -393.60491280 ryd
     estimated scf accuracy    <        1.8E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.88E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1758.90 secs

     total energy              =  -393.60491280 ryd
     estimated scf accuracy    <        2.5E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.88E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1760.65 secs

     End of self-consistent calculation

!    total energy              =  -393.60491280 ryd
     estimated scf accuracy    <        4.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00050576    0.00078893    0.00024362
     atom   2 type  1   force =    -0.00028865   -0.00000140   -0.00003232
     atom   3 type  1   force =    -0.00095245    0.00077445   -0.00020968
     atom   4 type  1   force =     0.00067488   -0.00085192    0.00023580
     atom   5 type  3   force =     0.00080833    0.00028111    0.00001433
     atom   6 type  3   force =    -0.00107537   -0.00028000    0.00012998
     atom   7 type  3   force =    -0.00132734    0.00047830   -0.00040532
     atom   8 type  3   force =     0.00115568   -0.00047399   -0.00016039
     atom   9 type  4   force =     0.00019793   -0.00086209   -0.00135010
     atom  10 type  4   force =     0.00065527   -0.00064876    0.00148421
     atom  11 type  4   force =     0.00027597    0.00045794   -0.00076740
     atom  12 type  4   force =    -0.00103198    0.00080877    0.00103343
     atom  13 type  4   force =     0.00032400   -0.00079493    0.00124513
     atom  14 type  4   force =    -0.00045517   -0.00092604   -0.00104462
     atom  15 type  4   force =    -0.00007075    0.00100448    0.00150420
     atom  16 type  4   force =     0.00057946    0.00085099   -0.00154384
     atom  17 type  2   force =     0.00072243    0.00054986   -0.00003712
     atom  18 type  2   force =     0.00035400    0.00041936    0.00017848
     atom  19 type  2   force =    -0.00016519    0.00020944   -0.00000544
     atom  20 type  2   force =    -0.00073657   -0.00052349   -0.00027417
     atom  21 type  2   force =    -0.00048808   -0.00042716    0.00025667
     atom  22 type  2   force =     0.00021913   -0.00096142    0.00036784
     atom  23 type  2   force =    -0.00047006    0.00038213    0.00001173
     atom  24 type  2   force =    -0.00015992    0.00045882   -0.00011185
     atom  25 type  2   force =     0.00011470    0.00042716   -0.00006439
     atom  26 type  2   force =     0.00030229   -0.00029615   -0.00023899
     atom  27 type  2   force =     0.00033714   -0.00038725   -0.00033471
     atom  28 type  2   force =    -0.00000544   -0.00045714   -0.00012507

     Total force =     0.005949     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.50
   0.00001121   0.00000066  -0.00000026          1.65      0.10     -0.04
   0.00000066   0.00001973   0.00000096          0.10      2.90      0.14
  -0.00000026   0.00000096   0.00002006         -0.04      0.14      2.95


     Entering Dynamics;  it =    51   time =  0.07260 pico-seconds

  new lattice vectors (alat unit) :
   1.026927815   0.000006619   0.000052525
   0.000007964   1.266335291   0.000008384
   0.000086319   0.000011451   1.708371195
  new unit-cell volume =   2087.4577 (a.u.)^3
  new positions in cryst coord
C        0.638541069   0.449007550   0.625015796
C        0.861370895   0.551356570   0.124835376
C        0.361222250   0.948969781   0.875047028
C        0.138498585   0.051554531   0.375259573
N        0.862172261   0.584967448   0.625237918
N        0.637764634   0.415422727   0.125078887
N        0.137652603   0.084870222   0.874923734
N        0.362118210   0.915721518   0.374940995
O        0.012000206   0.571890922   0.518037511
O        0.885176648   0.708013048   0.730267039
O        0.487926058   0.428298660   0.017876875
O        0.614839108   0.292614930   0.230279172
O        0.987672034   0.071776957   0.982039615
O        0.114681040   0.207903633   0.769861680
O        0.511890946   0.928267281   0.482174862
O        0.385217081   0.793113744   0.269638844
H        0.579810719   0.425412397   0.741737293
H        0.491750797   0.529850863   0.561945914
H        0.688100543   0.307634249   0.567521991
H        0.920171753   0.574707656   0.241576956
H        0.008119671   0.470595575   0.061652408
H        0.811942498   0.692795877   0.067496585
H        0.419671788   0.925710586   0.758256613
H        0.508118044   0.029737035   0.938156977
H        0.311893140   0.807443834   0.932419293
H        0.079798259   0.074812883   0.258420259
H        0.991845394   0.970720116   0.438438646
H        0.187759308   0.193109647   0.432607680
  new positions in cart coord (alat unit)
C        0.655793111   0.568605490   1.067796285
C        0.884580897   0.698209413   0.213315026
C        0.371032267   1.201726335   1.494932066
C        0.142260852   0.065290536   0.641090352
N        0.885447305   0.740777790   1.068188638
N        0.654952347   0.526070113   0.213718149
N        0.141435486   0.107485086   1.494702447
N        0.371908920   1.159617165   0.640565092
O        0.012372616   0.724211669   0.885005787
O        0.909081195   0.896596131   1.247619603
O        0.501069795   0.542373142   0.030569558
O        0.631417589   0.370555319   0.393437052
O        1.014353224   0.090911477   1.677740669
O        0.117837259   0.263285282   1.315217285
O        0.525724065   1.175506527   0.823768315
O        0.395619727   1.004353561   0.460670117
H        0.595491169   0.538727063   1.267196647
H        0.505045297   0.670978537   0.960042483
H        0.706681025   0.389579159   0.969576944
H        0.944975397   0.727781444   0.412756262
H        0.008347386   0.595932544   0.105329569
H        0.833817679   0.877318016   0.115357677
H        0.431045456   1.172271444   1.295413560
H        0.521881770   0.037671163   1.602747295
H        0.320378657   1.022507363   1.592941413
H        0.081969954   0.094741681   0.441482546
H        1.018599199   1.229268726   0.749076189
H        0.192854136   0.244547758   0.739065980

     Ekin =     0.00013365 Ryd   T =   21.5 K  Etot =  -393.60477915

     second order charge density extrapolation
  NEW K-POINTS
   0.2434358   0.1974176   0.1463246   0.5000000
   0.2434508   0.1974195  -0.1463518   0.5000000
   0.2434384  -0.1974226   0.1463272   0.5000000
   0.2434533  -0.1974206  -0.1463492   0.5000000

     extrapolated charge   96.03979, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1766.07 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  4.45E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1768.42 secs

     total energy              =  -393.60487767 ryd
     estimated scf accuracy    <     0.00004489 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.68E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1770.79 secs

     total energy              =  -393.60493746 ryd
     estimated scf accuracy    <     0.00014653 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.68E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1772.45 secs

     total energy              =  -393.60494293 ryd
     estimated scf accuracy    <     0.00001934 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.01E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1773.80 secs

     total energy              =  -393.60494206 ryd
     estimated scf accuracy    <     0.00000420 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.38E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1775.64 secs

     total energy              =  -393.60494345 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.10E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1777.61 secs

     total energy              =  -393.60494346 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.00E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1779.40 secs

     total energy              =  -393.60494346 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.65E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1781.13 secs

     total energy              =  -393.60494346 ryd
     estimated scf accuracy    <        8.0E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.33E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1782.93 secs

     total energy              =  -393.60494346 ryd
     estimated scf accuracy    <        2.7E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.77E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1784.60 secs

     total energy              =  -393.60494346 ryd
     estimated scf accuracy    <        2.9E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.98E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1786.45 secs

     total energy              =  -393.60494346 ryd
     estimated scf accuracy    <        2.2E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.25E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1788.48 secs

     total energy              =  -393.60494346 ryd
     estimated scf accuracy    <        1.2E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.30E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1790.29 secs

     End of self-consistent calculation

!    total energy              =  -393.60494346 ryd
     estimated scf accuracy    <        3.4E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00086285    0.00124538   -0.00010919
     atom   2 type  1   force =    -0.00050445   -0.00152440    0.00022609
     atom   3 type  1   force =    -0.00042907    0.00130971    0.00043348
     atom   4 type  1   force =     0.00041671   -0.00073383   -0.00099120
     atom   5 type  3   force =     0.00123537    0.00037105   -0.00022358
     atom   6 type  3   force =    -0.00126892   -0.00029926    0.00000102
     atom   7 type  3   force =    -0.00176435    0.00062178   -0.00005501
     atom   8 type  3   force =     0.00166334   -0.00073876    0.00009535
     atom   9 type  4   force =    -0.00035712   -0.00069499   -0.00062319
     atom  10 type  4   force =     0.00064759   -0.00102250    0.00094199
     atom  11 type  4   force =     0.00062856    0.00038091   -0.00032832
     atom  12 type  4   force =    -0.00099840    0.00104022    0.00070796
     atom  13 type  4   force =     0.00060601   -0.00064318    0.00077684
     atom  14 type  4   force =    -0.00055345   -0.00101142   -0.00081673
     atom  15 type  4   force =    -0.00046208    0.00082019    0.00086897
     atom  16 type  4   force =     0.00066034    0.00110629   -0.00109850
     atom  17 type  2   force =     0.00048646    0.00038787    0.00038750
     atom  18 type  2   force =     0.00032902    0.00036675    0.00019576
     atom  19 type  2   force =    -0.00014712    0.00010665   -0.00004416
     atom  20 type  2   force =    -0.00050807   -0.00038336    0.00021712
     atom  21 type  2   force =    -0.00035311   -0.00044299    0.00019537
     atom  22 type  2   force =    -0.00009541    0.00029968   -0.00030789
     atom  23 type  2   force =    -0.00018771    0.00018239   -0.00047537
     atom  24 type  2   force =    -0.00062756    0.00017405   -0.00045724
     atom  25 type  2   force =     0.00002456    0.00019275    0.00002723
     atom  26 type  2   force =     0.00048916   -0.00035155    0.00058406
     atom  27 type  2   force =     0.00016860   -0.00050633   -0.00015607
     atom  28 type  2   force =     0.00003824   -0.00025309    0.00002771

     Total force =     0.006110     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.38
   0.00001031  -0.00000040  -0.00000085          1.52     -0.06     -0.12
  -0.00000040   0.00002048   0.00000011         -0.06      3.01      0.02
  -0.00000085   0.00000011   0.00001766         -0.12      0.02      2.60


     Entering Dynamics;  it =    52   time =  0.07405 pico-seconds

  new lattice vectors (alat unit) :
   1.027213042   0.000005144   0.000051043
   0.000006189   1.266442400   0.000010056
   0.000083884   0.000013735   1.708459597
  new unit-cell volume =   2088.3221 (a.u.)^3
  new positions in cryst coord
C        0.638559452   0.449029017   0.625014142
C        0.861366621   0.551345130   0.124836661
C        0.361189530   0.949054448   0.875068219
C        0.138520854   0.051522020   0.375225790
N        0.862188968   0.584971483   0.625235985
N        0.637744179   0.415418837   0.125078807
N        0.137625229   0.084878041   0.874923477
N        0.362141834   0.915712967   0.374941968
O        0.011980921   0.571861591   0.518018372
O        0.885205088   0.707976208   0.730291643
O        0.487951526   0.428310942   0.017869258
O        0.614799762   0.292648480   0.230295800
O        0.987696211   0.071756508   0.982057750
O        0.114659603   0.207871883   0.769842856
O        0.511869485   0.928297430   0.482198273
O        0.385245116   0.793152017   0.269611104
H        0.579967715   0.425514432   0.741818629
H        0.491866474   0.529955233   0.561987659
H        0.688040325   0.307668503   0.567510677
H        0.920016013   0.574611807   0.241622800
H        0.008000901   0.470472116   0.061692110
H        0.811932732   0.692824333   0.067480975
H        0.419605587   0.925764104   0.758143181
H        0.507996737   0.029758841   0.938103784
H        0.311908813   0.807550567   0.932431705
H        0.079874327   0.074769537   0.258480815
H        0.991908397   0.970557919   0.438403699
H        0.187779889   0.193005792   0.432617834
  new positions in cart coord (alat unit)
C        0.655991805   0.568681256   1.067848518
C        0.884820911   0.698252996   0.213327902
C        0.371097874   1.201936671   1.495046676
C        0.142322222   0.065255537   0.641065691
N        0.885707820   0.740845712   1.068240311
N        0.655112202   0.526109028   0.213728818
N        0.141444347   0.107505875   1.494779290
N        0.372033934   1.159704741   0.640600897
O        0.012353951   0.724236943   0.885019821
O        0.909359852   0.896625672   1.247726069
O        0.501234321   0.542433893   0.030558118
O        0.631551463   0.370628769   0.393485393
O        1.014657252   0.090894054   1.677857124
O        0.117845704   0.263268930   1.315253358
O        0.525845205   1.175644482   0.823851729
O        0.395756332   1.004487029   0.460647319
H        0.595815261   0.538902692   1.267401037
H        0.505302079   0.671168027   0.960163644
H        0.706813505   0.389655772   0.969607276
H        0.945076272   0.727720808   0.412855530
H        0.008226717   0.595826725   0.105403617
H        0.834037841   0.877427214   0.115336930
H        0.431093658   1.172439486   1.295287721
H        0.521899750   0.037703357   1.602738641
H        0.320480015   1.022730690   1.593045936
H        0.082070095   0.094695273   0.441608857
H        1.018944024   1.229166825   0.749055398
H        0.192927435   0.244437627   0.739121616

     Ekin =     0.00015873 Ryd   T =   21.1 K  Etot =  -393.60478473

     second order charge density extrapolation
  NEW K-POINTS
   0.2433687   0.1974010   0.1463171   0.5000000
   0.2433833   0.1974033  -0.1463442   0.5000000
   0.2433707  -0.1974057   0.1463203   0.5000000
   0.2433852  -0.1974034  -0.1463410   0.5000000

     extrapolated charge   96.04256, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1795.71 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.45E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1798.09 secs

     total energy              =  -393.60489271 ryd
     estimated scf accuracy    <     0.00005678 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.91E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1800.44 secs

     total energy              =  -393.60496440 ryd
     estimated scf accuracy    <     0.00016946 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.91E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1802.09 secs

     total energy              =  -393.60496901 ryd
     estimated scf accuracy    <     0.00002144 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1803.74 secs

     total energy              =  -393.60497178 ryd
     estimated scf accuracy    <     0.00000104 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.09E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1805.53 secs

     total energy              =  -393.60497194 ryd
     estimated scf accuracy    <     0.00000014 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1807.54 secs

     total energy              =  -393.60497193 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.30E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is   1809.23 secs

     total energy              =  -393.60497195 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.13E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1811.36 secs

     total energy              =  -393.60497195 ryd
     estimated scf accuracy    <        7.2E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.46E-12,  avg # of iterations =  3.8

     total cpu time spent up to now is   1813.07 secs

     total energy              =  -393.60497195 ryd
     estimated scf accuracy    <        2.7E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.85E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1814.79 secs

     total energy              =  -393.60497195 ryd
     estimated scf accuracy    <        6.6E-11 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.90E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1817.04 secs

     total energy              =  -393.60497195 ryd
     estimated scf accuracy    <        2.3E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.40E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1818.96 secs

     End of self-consistent calculation

!    total energy              =  -393.60497195 ryd
     estimated scf accuracy    <        7.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00099652    0.00143599    0.00063060
     atom   2 type  1   force =    -0.00095821   -0.00141915    0.00029721
     atom   3 type  1   force =    -0.00058936    0.00076218   -0.00150459
     atom   4 type  1   force =     0.00051447   -0.00144817    0.00035447
     atom   5 type  3   force =     0.00138854    0.00026319   -0.00037123
     atom   6 type  3   force =    -0.00128572   -0.00016184   -0.00008510
     atom   7 type  3   force =    -0.00174463    0.00067699    0.00012371
     atom   8 type  3   force =     0.00170577   -0.00062353    0.00005613
     atom   9 type  4   force =    -0.00061437   -0.00052123   -0.00020709
     atom  10 type  4   force =     0.00068703   -0.00120042    0.00060208
     atom  11 type  4   force =     0.00075297    0.00030211   -0.00012734
     atom  12 type  4   force =    -0.00098363    0.00113204    0.00053971
     atom  13 type  4   force =     0.00074105   -0.00051852    0.00043843
     atom  14 type  4   force =    -0.00067840   -0.00108414   -0.00062644
     atom  15 type  4   force =    -0.00076692    0.00064094    0.00041198
     atom  16 type  4   force =     0.00077367    0.00120447   -0.00077551
     atom  17 type  2   force =     0.00054561    0.00036289   -0.00025623
     atom  18 type  2   force =     0.00017613    0.00036339    0.00015444
     atom  19 type  2   force =    -0.00013800    0.00007411   -0.00003343
     atom  20 type  2   force =    -0.00044909   -0.00030299   -0.00000169
     atom  21 type  2   force =    -0.00024592   -0.00034604    0.00015455
     atom  22 type  2   force =     0.00009845   -0.00014820   -0.00007277
     atom  23 type  2   force =    -0.00057323    0.00036252    0.00096989
     atom  24 type  2   force =    -0.00007649    0.00063387   -0.00005745
     atom  25 type  2   force =    -0.00000951    0.00002575    0.00008255
     atom  26 type  2   force =     0.00024868   -0.00020884   -0.00039799
     atom  27 type  2   force =     0.00051183   -0.00016233   -0.00039733
     atom  28 type  2   force =    -0.00002723   -0.00009502    0.00009844

     Total force =     0.006295     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.15
   0.00000956  -0.00000042   0.00000019          1.41     -0.06      0.03
  -0.00000042   0.00001983   0.00000024         -0.06      2.92      0.04
   0.00000019   0.00000024   0.00001438          0.03      0.04      2.12


     Entering Dynamics;  it =    53   time =  0.07550 pico-seconds

  new lattice vectors (alat unit) :
   1.027509069   0.000004746   0.000051315
   0.000005711   1.266567680   0.000011904
   0.000084331   0.000016259   1.708557763
  new unit-cell volume =   2089.2506 (a.u.)^3
  new positions in cryst coord
C        0.638583161   0.449056757   0.625023713
C        0.861350460   0.551326571   0.124839619
C        0.361176789   0.949066985   0.875047331
C        0.138534955   0.051489266   0.375232709
N        0.862215395   0.584975419   0.625231657
N        0.637714520   0.415415939   0.125077566
N        0.137586165   0.084890409   0.874925273
N        0.362178081   0.915702334   0.374942656
O        0.011943787   0.571836338   0.518011154
O        0.885239046   0.707927850   0.730309357
O        0.487984519   0.428321592   0.017866033
O        0.614754938   0.292690529   0.230310533
O        0.987733378   0.071735558   0.982070741
O        0.114629759   0.207833226   0.769826438
O        0.511827486   0.928325568   0.482211472
O        0.385283276   0.793200253   0.269588315
H        0.580124689   0.425598364   0.741768178
H        0.491954722   0.530107547   0.562035260
H        0.687961824   0.307702393   0.567499302
H        0.919810556   0.574499740   0.241620177
H        0.007866710   0.470317908   0.061743212
H        0.811940680   0.692812576   0.067481141
H        0.419571424   0.925780789   0.758185687
H        0.507993227   0.029849521   0.938102010
H        0.311901098   0.807563788   0.932469252
H        0.079882511   0.074763172   0.258459575
H        0.992060396   0.970524844   0.438332950
H        0.187757375   0.192947601   0.432664930
  new positions in cart coord (alat unit)
C        0.656205262   0.568773967   1.067927232
C        0.885059085   0.698298533   0.213346464
C        0.371191639   1.202073510   1.495098741
C        0.142377860   0.065221399   0.641114480
N        0.885990204   0.740925217   1.068295609
N        0.655270373   0.526157463   0.213739916
N        0.141445300   0.107534326   1.494868438
N        0.372178111   1.159806795   0.640640671
O        0.012319299   0.724277903   0.885059398
O        0.909656778   0.896654610   1.247829574
O        0.501412471   0.542500892   0.030555289
O        0.631687367   0.370719026   0.393533880
O        1.014988232   0.090878594   1.677976127
O        0.117849224   0.263247907   1.315301293
O        0.525953350   1.175797430   0.823923468
O        0.395909324   1.004648016   0.460636421
H        0.596148363   0.539063946   1.267388614
H        0.505538362   0.671428559   0.960301261
H        0.706936627   0.389738398   0.969644303
H        0.945137344   0.727651097   0.412876068
H        0.008091009   0.595690503   0.105497847
H        0.834286059   0.877498967   0.115345338
H        0.431182668   1.172578344   1.295436591
H        0.522046929   0.037824102   1.602827894
H        0.320564454   1.022850834   1.593203198
H        0.082102227   0.094697199   0.441598102
H        1.019393560   1.229247235   0.748979624
H        0.192959994   0.244389121   0.739244956

     Ekin =     0.00015825 Ryd   T =   20.7 K  Etot =  -393.60481371

     second order charge density extrapolation
  NEW K-POINTS
   0.2432986   0.1973814   0.1463084   0.5000000
   0.2433133   0.1973841  -0.1463361   0.5000000
   0.2433005  -0.1973863   0.1463121   0.5000000
   0.2433151  -0.1973836  -0.1463324   0.5000000

     extrapolated charge   96.04514, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1824.38 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.13E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1826.75 secs

     total energy              =  -393.60491070 ryd
     estimated scf accuracy    <     0.00006343 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.61E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1829.09 secs

     total energy              =  -393.60499134 ryd
     estimated scf accuracy    <     0.00019496 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.61E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1830.74 secs

     total energy              =  -393.60499693 ryd
     estimated scf accuracy    <     0.00002467 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.57E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1832.37 secs

     total energy              =  -393.60499980 ryd
     estimated scf accuracy    <     0.00000136 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.41E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1834.28 secs

     total energy              =  -393.60500011 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.61E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1836.39 secs

     total energy              =  -393.60500011 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.61E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1838.13 secs

     total energy              =  -393.60500012 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.30E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1840.08 secs

     total energy              =  -393.60500012 ryd
     estimated scf accuracy    <        3.9E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.03E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1841.86 secs

     total energy              =  -393.60500013 ryd
     estimated scf accuracy    <        1.9E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.99E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1843.56 secs

     total energy              =  -393.60500013 ryd
     estimated scf accuracy    <        7.5E-11 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.76E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1845.72 secs

     total energy              =  -393.60500013 ryd
     estimated scf accuracy    <        1.1E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.20E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1847.70 secs

     End of self-consistent calculation

!    total energy              =  -393.60500013 ryd
     estimated scf accuracy    <        6.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00122899    0.00187406   -0.00025680
     atom   2 type  1   force =    -0.00144922   -0.00168133   -0.00003056
     atom   3 type  1   force =    -0.00062501    0.00102612   -0.00024920
     atom   4 type  1   force =     0.00111226   -0.00108463   -0.00036758
     atom   5 type  3   force =     0.00127083    0.00003617   -0.00033356
     atom   6 type  3   force =    -0.00120832    0.00000826   -0.00009833
     atom   7 type  3   force =    -0.00134964    0.00034953    0.00006475
     atom   8 type  3   force =     0.00140774   -0.00035414    0.00002073
     atom   9 type  4   force =    -0.00061930   -0.00039694   -0.00011390
     atom  10 type  4   force =     0.00073192   -0.00122274    0.00045750
     atom  11 type  4   force =     0.00074786    0.00023734   -0.00007691
     atom  12 type  4   force =    -0.00097707    0.00116207    0.00044261
     atom  13 type  4   force =     0.00077204   -0.00038734    0.00028456
     atom  14 type  4   force =    -0.00078321   -0.00106306   -0.00050715
     atom  15 type  4   force =    -0.00076970    0.00048467    0.00024446
     atom  16 type  4   force =     0.00086340    0.00121643   -0.00061716
     atom  17 type  2   force =     0.00025957    0.00019272    0.00055123
     atom  18 type  2   force =     0.00029610    0.00016912    0.00024184
     atom  19 type  2   force =    -0.00014660    0.00014100   -0.00003790
     atom  20 type  2   force =    -0.00020683   -0.00014089    0.00036280
     atom  21 type  2   force =    -0.00015706   -0.00021496    0.00011944
     atom  22 type  2   force =     0.00020710   -0.00031394   -0.00002102
     atom  23 type  2   force =    -0.00046656    0.00028141    0.00037921
     atom  24 type  2   force =    -0.00059253    0.00028325   -0.00039325
     atom  25 type  2   force =     0.00012792    0.00038172   -0.00013921
     atom  26 type  2   force =     0.00044265   -0.00024851    0.00001575
     atom  27 type  2   force =    -0.00005940   -0.00055913    0.00004636
     atom  28 type  2   force =    -0.00005794   -0.00017625    0.00001128

     Total force =     0.006036     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    2.06
   0.00000885  -0.00000014  -0.00000070          1.30     -0.02     -0.10
  -0.00000014   0.00001860   0.00000010         -0.02      2.74      0.02
  -0.00000070   0.00000010   0.00001463         -0.10      0.02      2.15


     Entering Dynamics;  it =    54   time =  0.07696 pico-seconds

  new lattice vectors (alat unit) :
   1.027815105   0.000004220   0.000050770
   0.000005077   1.266710005   0.000013822
   0.000083435   0.000018879   1.708665863
  new unit-cell volume =   2090.2400 (a.u.)^3
  new positions in cryst coord
C        0.638614571   0.449095747   0.625019067
C        0.861320281   0.551298488   0.124838977
C        0.361158167   0.949092045   0.875043909
C        0.138568631   0.051463670   0.375225575
N        0.862250886   0.584976025   0.625226049
N        0.637676474   0.415416315   0.125075688
N        0.137536316   0.084900683   0.874926687
N        0.362225170   0.915692896   0.374943051
O        0.011898930   0.571813043   0.518006233
O        0.885279818   0.707872471   0.730324631
O        0.488023036   0.428331481   0.017863673
O        0.614704182   0.292739680   0.230324352
O        0.987780028   0.071716644   0.982081014
O        0.114590520   0.207790055   0.769811232
O        0.511775435   0.928352105   0.482221348
O        0.385331185   0.793255066   0.269567788
H        0.580150758   0.425614676   0.741815453
H        0.492115193   0.530178403   0.562114095
H        0.687886138   0.307762386   0.567487482
H        0.919731761   0.574455969   0.241711564
H        0.007718947   0.470153391   0.061811429
H        0.811969888   0.692776631   0.067479969
H        0.419471299   0.925829582   0.758229728
H        0.507897469   0.029878764   0.938063852
H        0.311911234   0.807587603   0.932461913
H        0.079934493   0.074740405   0.258464661
H        0.992044550   0.970470271   0.438340325
H        0.187726840   0.192872279   0.432667576
  new positions in cart coord (alat unit)
C        0.656432131   0.568888571   1.067987374
C        0.885291210   0.698341302   0.213359447
C        0.371281648   1.202242433   1.495189111
C        0.142454500   0.065197214   0.641142878
N        0.886289620   0.741010425   1.068354269
N        0.655426057   0.526217055   0.213750675
N        0.141435333   0.107561642   1.494965518
N        0.372336434   1.159925959   0.640683439
O        0.012276023   0.724331133   0.885108074
O        0.909968498   0.896686665   1.247935496
O        0.501601113   0.542574169   0.030553746
O        0.631822947   0.370823224   0.393582612
O        1.015337537   0.090866900   1.678099444
O        0.117843152   0.263224758   1.315358862
O        0.526055470   1.175964163   0.823993970
O        0.396075731   1.004830843   0.460631804
H        0.596351767   0.539146821   1.267550079
H        0.505853021   0.671594976   0.960497478
H        0.707068674   0.389859310   0.969685666
H        0.945337281   0.727677568   0.413058933
H        0.007941195   0.595549204   0.105621969
H        0.834564063   0.877551791   0.115351518
H        0.431206901   1.172773679   1.295595346
H        0.522103109   0.037867582   1.602863880
H        0.320668978   1.022998217   1.593292837
H        0.082179824   0.094679636   0.441634834
H        1.019679873   1.229316863   0.749040930
H        0.192985561   0.244322206   0.739296513

     Ekin =     0.00016431 Ryd   T =   20.4 K  Etot =  -393.60483581

     second order charge density extrapolation
  NEW K-POINTS
   0.2432264   0.1973591   0.1462989   0.5000000
   0.2432408   0.1973623  -0.1463270   0.5000000
   0.2432280  -0.1973642   0.1463033   0.5000000
   0.2432424  -0.1973610  -0.1463227   0.5000000

     extrapolated charge   96.04767, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1853.23 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.85E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1855.60 secs

     total energy              =  -393.60492897 ryd
     estimated scf accuracy    <     0.00006927 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.22E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1857.93 secs

     total energy              =  -393.60501850 ryd
     estimated scf accuracy    <     0.00021726 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.22E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1859.58 secs

     total energy              =  -393.60502660 ryd
     estimated scf accuracy    <     0.00002780 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1861.03 secs

     total energy              =  -393.60502692 ryd
     estimated scf accuracy    <     0.00000462 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.81E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1862.86 secs

     total energy              =  -393.60502801 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.11E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1864.90 secs

     total energy              =  -393.60502805 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.96E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1867.05 secs

     total energy              =  -393.60502805 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.96E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1868.90 secs

     total energy              =  -393.60502805 ryd
     estimated scf accuracy    <        1.6E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.64E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1870.97 secs

     total energy              =  -393.60502805 ryd
     estimated scf accuracy    <        6.3E-10 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.57E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1872.74 secs

     total energy              =  -393.60502805 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.27E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1874.51 secs

     End of self-consistent calculation

!    total energy              =  -393.60502805 ryd
     estimated scf accuracy    <        5.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00149714    0.00168712    0.00078318
     atom   2 type  1   force =    -0.00146326   -0.00175217    0.00100445
     atom   3 type  1   force =    -0.00120646    0.00105677    0.00016114
     atom   4 type  1   force =     0.00072951   -0.00171357   -0.00005790
     atom   5 type  3   force =     0.00098721   -0.00016432   -0.00015024
     atom   6 type  3   force =    -0.00101999    0.00018076    0.00004586
     atom   7 type  3   force =    -0.00087328    0.00005422    0.00002698
     atom   8 type  3   force =     0.00090311   -0.00004429   -0.00005014
     atom   9 type  4   force =    -0.00050539   -0.00030580   -0.00014354
     atom  10 type  4   force =     0.00078885   -0.00121819    0.00035285
     atom  11 type  4   force =     0.00066208    0.00019141   -0.00011692
     atom  12 type  4   force =    -0.00098734    0.00116103    0.00036783
     atom  13 type  4   force =     0.00065407   -0.00026871    0.00025162
     atom  14 type  4   force =    -0.00087744   -0.00104009   -0.00042593
     atom  15 type  4   force =    -0.00063476    0.00034699    0.00023547
     atom  16 type  4   force =     0.00095872    0.00116561   -0.00054073
     atom  17 type  2   force =     0.00050916    0.00029363   -0.00010198
     atom  18 type  2   force =    -0.00019076    0.00046815   -0.00012873
     atom  19 type  2   force =    -0.00008593    0.00004903   -0.00010738
     atom  20 type  2   force =    -0.00045916   -0.00023906   -0.00058936
     atom  21 type  2   force =    -0.00000848   -0.00014219    0.00002706
     atom  22 type  2   force =     0.00025765   -0.00034938   -0.00004973
     atom  23 type  2   force =    -0.00030947    0.00019311   -0.00017654
     atom  24 type  2   force =    -0.00043536    0.00040982   -0.00022974
     atom  25 type  2   force =     0.00015040    0.00047474   -0.00016397
     atom  26 type  2   force =     0.00045858   -0.00025560   -0.00003486
     atom  27 type  2   force =     0.00047648   -0.00028073   -0.00030562
     atom  28 type  2   force =     0.00002408    0.00004170    0.00011689

     Total force =     0.005999     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.98
   0.00000848  -0.00000049  -0.00000034          1.25     -0.07     -0.05
  -0.00000049   0.00001835   0.00000040         -0.07      2.70      0.06
  -0.00000034   0.00000040   0.00001363         -0.05      0.06      2.00


     Entering Dynamics;  it =    55   time =  0.07841 pico-seconds

  new lattice vectors (alat unit) :
   1.028130737   0.000003236   0.000049964
   0.000003893   1.266869153   0.000016019
   0.000082110   0.000021879   1.708783216
  new unit-cell volume =   2091.2882 (a.u.)^3
  new positions in cryst coord
C        0.638658842   0.449135724   0.625033761
C        0.861284337   0.551263464   0.124854687
C        0.361122884   0.949116604   0.875047022
C        0.138590432   0.051420292   0.375224763
N        0.862292751   0.584970116   0.625222306
N        0.637632654   0.415422833   0.125076987
N        0.137479748   0.084903272   0.874927727
N        0.362278834   0.915691040   0.374941179
O        0.011851329   0.571789565   0.517998000
O        0.885328529   0.707811318   0.730337709
O        0.488065384   0.428341433   0.017859115
O        0.614646473   0.292794910   0.230337287
O        0.987831662   0.071699422   0.982093041
O        0.114541760   0.207743145   0.769797026
O        0.511718724   0.928377322   0.482234115
O        0.385390423   0.793313533   0.269547691
H        0.580215101   0.425644222   0.741801800
H        0.492096633   0.530203440   0.562106169
H        0.687829579   0.307787871   0.567443304
H        0.919705346   0.574445243   0.241685016
H        0.007708643   0.469960595   0.061837809
H        0.812026333   0.692714927   0.067473223
H        0.419389029   0.925871433   0.758195113
H        0.507781492   0.029971103   0.938027776
H        0.311935315   0.807649601   0.932446108
H        0.080029914   0.074697246   0.258459807
H        0.992103146   0.970450107   0.438317640
H        0.187729353   0.192876804   0.432672028
  new positions in cart coord (alat unit)
C        0.656677856   0.569011936   1.068086305
C        0.885525298   0.698384197   0.213401457
C        0.371357083   1.202426862   1.495298911
C        0.142520093   0.065151440   0.641185526
N        0.886603296   0.741097065   1.068421837
N        0.655581618   0.526291172   0.213767969
N        0.141419326   0.107580923   1.495070044
N        0.372504356   1.160070109   0.640725963
O        0.012229474   0.724393934   0.885156039
O        0.910296197   0.896723169   1.248044391
O        0.501798156   0.542654518   0.030548603
O        0.631956984   0.370939869   0.393631891
O        1.015701014   0.090858470   1.678234609
O        0.117827921   0.263200596   1.315425289
O        0.526156960   1.176144798   0.824074001
O        0.396256961   1.005031589   0.460630533
H        0.596599546   0.539253643   1.267614273
H        0.505987892   0.671712274   0.960550668
H        0.707226524   0.389941600   0.969676891
H        0.945599417   0.727755222   0.413042452
H        0.007932400   0.595379959   0.105675323
H        0.834877469   0.877583277   0.115348780
H        0.431252611   1.172975904   1.295626869
H        0.522142898   0.037991632   1.602911970
H        0.320789993   1.023207777   1.593376783
H        0.082302727   0.094637551   0.441656975
H        1.020051507   1.229446105   0.749054942
H        0.193046595   0.244359748   0.739355169

     Ekin =     0.00018213 Ryd   T =   20.0 K  Etot =  -393.60484592

     second order charge density extrapolation
  NEW K-POINTS
   0.2431520   0.1973343   0.1462887   0.5000000
   0.2431662   0.1973380  -0.1463171   0.5000000
   0.2431532  -0.1973395   0.1462938   0.5000000
   0.2431675  -0.1973358  -0.1463121   0.5000000

     extrapolated charge   96.05016, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1879.94 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.75E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1882.30 secs

     total energy              =  -393.60494654 ryd
     estimated scf accuracy    <     0.00007775 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.10E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1884.65 secs

     total energy              =  -393.60504653 ryd
     estimated scf accuracy    <     0.00023913 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.10E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1886.29 secs

     total energy              =  -393.60505565 ryd
     estimated scf accuracy    <     0.00003046 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.17E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1887.71 secs

     total energy              =  -393.60505592 ryd
     estimated scf accuracy    <     0.00000535 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.57E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   1889.54 secs

     total energy              =  -393.60505704 ryd
     estimated scf accuracy    <     0.00000022 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.29E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   1891.54 secs

     total energy              =  -393.60505707 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.58E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1893.65 secs

     total energy              =  -393.60505708 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.58E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1895.35 secs

     total energy              =  -393.60505709 ryd
     estimated scf accuracy    <        4.0E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.21E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1897.17 secs

     total energy              =  -393.60505709 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   1898.90 secs

     total energy              =  -393.60505709 ryd
     estimated scf accuracy    <        2.1E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.16E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1900.72 secs

     total energy              =  -393.60505709 ryd
     estimated scf accuracy    <        1.3E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.33E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1902.89 secs

     End of self-consistent calculation

!    total energy              =  -393.60505709 ryd
     estimated scf accuracy    <        5.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00122776    0.00163306   -0.00002215
     atom   2 type  1   force =    -0.00097107   -0.00240121    0.00024468
     atom   3 type  1   force =    -0.00126733    0.00141510   -0.00044650
     atom   4 type  1   force =     0.00109857   -0.00129618    0.00003811
     atom   5 type  3   force =     0.00060007   -0.00031599   -0.00006842
     atom   6 type  3   force =    -0.00073901    0.00034810    0.00018914
     atom   7 type  3   force =    -0.00042229   -0.00018601   -0.00008082
     atom   8 type  3   force =     0.00041454    0.00018369   -0.00004049
     atom   9 type  4   force =    -0.00040047   -0.00022922   -0.00016151
     atom  10 type  4   force =     0.00085318   -0.00120222    0.00029890
     atom  11 type  4   force =     0.00060757    0.00016936   -0.00013824
     atom  12 type  4   force =    -0.00100818    0.00113326    0.00034510
     atom  13 type  4   force =     0.00048957   -0.00016845    0.00026671
     atom  14 type  4   force =    -0.00095255   -0.00104303   -0.00031974
     atom  15 type  4   force =    -0.00048711    0.00022797    0.00020116
     atom  16 type  4   force =     0.00104061    0.00114932   -0.00046454
     atom  17 type  2   force =     0.00049359    0.00027258    0.00009797
     atom  18 type  2   force =     0.00032209    0.00027661    0.00021390
     atom  19 type  2   force =    -0.00011806    0.00038775    0.00013797
     atom  20 type  2   force =    -0.00045698   -0.00024444   -0.00029011
     atom  21 type  2   force =    -0.00068707    0.00038431    0.00045525
     atom  22 type  2   force =     0.00026873   -0.00033624   -0.00012624
     atom  23 type  2   force =    -0.00041299    0.00023672    0.00022454
     atom  24 type  2   force =    -0.00039528    0.00038716   -0.00018868
     atom  25 type  2   force =     0.00009126    0.00024379   -0.00000403
     atom  26 type  2   force =     0.00044701   -0.00025977   -0.00001215
     atom  27 type  2   force =     0.00046059   -0.00036492   -0.00024607
     atom  28 type  2   force =    -0.00009674   -0.00040109   -0.00010375

     Total force =     0.005798     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.83
   0.00000703   0.00000010  -0.00000026          1.03      0.01     -0.04
   0.00000010   0.00001724  -0.00000039          0.01      2.54     -0.06
  -0.00000026  -0.00000039   0.00001302         -0.04     -0.06      1.92


     Entering Dynamics;  it =    56   time =  0.07986 pico-seconds

  new lattice vectors (alat unit) :
   1.028454344   0.000003397   0.000048958
   0.000004088   1.267044120   0.000014924
   0.000080458   0.000020385   1.708909416
  new unit-cell volume =   2092.3899 (a.u.)^3
  new positions in cryst coord
C        0.638708056   0.449189291   0.625032548
C        0.861256538   0.551205474   0.124858387
C        0.361084539   0.949151731   0.875038392
C        0.138635393   0.051378171   0.375225772
N        0.862332654   0.584952630   0.625219582
N        0.637590346   0.415439365   0.125083689
N        0.137432734   0.084885826   0.874922106
N        0.362325223   0.915708356   0.374938397
O        0.011802293   0.571766643   0.517985941
O        0.885385950   0.707745524   0.730349820
O        0.488111094   0.428351812   0.017852797
O        0.614580955   0.292854839   0.230350824
O        0.987883799   0.071684818   0.982110356
O        0.114484079   0.207691800   0.769785417
O        0.511658306   0.928400368   0.482249290
O        0.385460255   0.793376243   0.269528919
H        0.580322110   0.425692051   0.741816578
H        0.492131629   0.530219491   0.562120165
H        0.687813785   0.307833154   0.567456479
H        0.919622727   0.574409278   0.241656359
H        0.007664213   0.469982722   0.061855311
H        0.812108693   0.692631576   0.067449213
H        0.419301168   0.925912129   0.758227275
H        0.507626184   0.030094933   0.937983311
H        0.311972727   0.807729838   0.932446655
H        0.080167782   0.074632014   0.258457767
H        0.992198908   0.970387202   0.438287327
H        0.187721555   0.192851337   0.432666109
  new positions in cart coord (alat unit)
C        0.656934199   0.569157561   1.068161981
C        0.885775326   0.698407126   0.213422066
C        0.371433247   1.202636183   1.495393191
C        0.142610572   0.065106530   0.641234408
N        0.886922459   0.741176465   1.068494578
N        0.655744323   0.526384720   0.213794109
N        0.141414033   0.107572389   1.495170621
N        0.372668859   1.160251762   0.640767162
O        0.012182133   0.724464162   0.885200162
O        0.910640682   0.896762701   1.248155594
O        0.502003162   0.542742667   0.030539104
O        0.632088184   0.371066785   0.393683152
O        1.016072696   0.090851204   1.678387070
O        0.117804433   0.263170755   1.315502251
O        0.526259804   1.176335796   0.824159258
O        0.396453202   1.005249507   0.460631219
H        0.596896220   0.539387703   1.267732101
H        0.506182306   0.671824619   0.960644449
H        0.707431990   0.390052092   0.969769989
H        0.945811779   0.727809948   0.413022423
H        0.007889191   0.595490131   0.105712512
H        0.835224971   0.877598900   0.115314692
H        0.431296898   1.173188400   1.295776077
H        0.522145946   0.038152453   1.602953813
H        0.320928031   1.023449410   1.593494197
H        0.082470004   0.094567596   0.441685951
H        1.020470507   1.229535704   0.749056399
H        0.193098648   0.244360610   0.739399257

     Ekin =     0.00020206 Ryd   T =   19.6 K  Etot =  -393.60485503

     second order charge density extrapolation
  NEW K-POINTS
   0.2430756   0.1973071   0.1462783   0.5000000
   0.2430895   0.1973106  -0.1463059   0.5000000
   0.2430769  -0.1973121   0.1462830   0.5000000
   0.2430908  -0.1973087  -0.1463012   0.5000000

     extrapolated charge   96.05255, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1908.37 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.19E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1910.76 secs

     total energy              =  -393.60497240 ryd
     estimated scf accuracy    <     0.00008078 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.41E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1913.11 secs

     total energy              =  -393.60507830 ryd
     estimated scf accuracy    <     0.00026103 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.41E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1914.76 secs

     total energy              =  -393.60509288 ryd
     estimated scf accuracy    <     0.00003356 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.50E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   1915.98 secs

     total energy              =  -393.60508589 ryd
     estimated scf accuracy    <     0.00001560 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.62E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1917.81 secs

     total energy              =  -393.60508963 ryd
     estimated scf accuracy    <     0.00000015 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1920.25 secs

     total energy              =  -393.60508969 ryd
     estimated scf accuracy    <     0.00000021 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.55E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1921.97 secs

     total energy              =  -393.60508968 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.52E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1923.77 secs

     total energy              =  -393.60508969 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.99E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1925.49 secs

     total energy              =  -393.60508969 ryd
     estimated scf accuracy    <        2.6E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.70E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   1927.17 secs

     total energy              =  -393.60508969 ryd
     estimated scf accuracy    <        8.6E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.93E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   1928.85 secs

     total energy              =  -393.60508969 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-13,  avg # of iterations =  3.8

     total cpu time spent up to now is   1930.75 secs

     total energy              =  -393.60508969 ryd
     estimated scf accuracy    <        4.9E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.10E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1932.48 secs

     End of self-consistent calculation

!    total energy              =  -393.60508969 ryd
     estimated scf accuracy    <        5.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00113155    0.00150612    0.00012523
     atom   2 type  1   force =    -0.00119976   -0.00227180    0.00003302
     atom   3 type  1   force =    -0.00155304    0.00172213   -0.00021155
     atom   4 type  1   force =     0.00129197   -0.00118477    0.00002660
     atom   5 type  3   force =     0.00036686   -0.00028306   -0.00006470
     atom   6 type  3   force =    -0.00046713    0.00031645    0.00009958
     atom   7 type  3   force =    -0.00028557   -0.00022952   -0.00005947
     atom   8 type  3   force =     0.00019279    0.00018718   -0.00004906
     atom   9 type  4   force =    -0.00033264   -0.00017700   -0.00012509
     atom  10 type  4   force =     0.00088802   -0.00124996    0.00021808
     atom  11 type  4   force =     0.00058151    0.00017333   -0.00008453
     atom  12 type  4   force =    -0.00100815    0.00118382    0.00032790
     atom  13 type  4   force =     0.00051054   -0.00012290    0.00011271
     atom  14 type  4   force =    -0.00097641   -0.00111703   -0.00021432
     atom  15 type  4   force =    -0.00039129    0.00015051    0.00014675
     atom  16 type  4   force =     0.00104865    0.00124419   -0.00032130
     atom  17 type  2   force =     0.00052879    0.00031315   -0.00008450
     atom  18 type  2   force =     0.00047755    0.00028882    0.00027774
     atom  19 type  2   force =    -0.00011312    0.00044002    0.00014630
     atom  20 type  2   force =    -0.00038365   -0.00021354   -0.00000185
     atom  21 type  2   force =    -0.00064467    0.00014161    0.00039593
     atom  22 type  2   force =     0.00017801   -0.00027897   -0.00010079
     atom  23 type  2   force =    -0.00030670    0.00017822   -0.00016986
     atom  24 type  2   force =    -0.00028958    0.00038366   -0.00010951
     atom  25 type  2   force =     0.00006367    0.00007387    0.00011289
     atom  26 type  2   force =     0.00038214   -0.00022716   -0.00004790
     atom  27 type  2   force =     0.00045729   -0.00037792   -0.00021518
     atom  28 type  2   force =    -0.00014764   -0.00056943   -0.00016313

     Total force =     0.005802     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.79
   0.00000655  -0.00000001  -0.00000015          0.96      0.00     -0.02
  -0.00000001   0.00001707  -0.00000047          0.00      2.51     -0.07
  -0.00000015  -0.00000047   0.00001297         -0.02     -0.07      1.91


     Entering Dynamics;  it =    57   time =  0.08131 pico-seconds

  new lattice vectors (alat unit) :
   1.028785390   0.000003385   0.000047834
   0.000004073   1.267234757   0.000014595
   0.000078610   0.000019935   1.709044427
  new unit-cell volume =   2093.5437 (a.u.)^3
  new positions in cryst coord
C        0.638766334   0.449252384   0.625036574
C        0.861210874   0.551135853   0.124858966
C        0.361032617   0.949198510   0.875034357
C        0.138696354   0.051333052   0.375226515
N        0.862370237   0.584928787   0.625215531
N        0.637548397   0.415462711   0.125089082
N        0.137391883   0.084858723   0.874916920
N        0.362360002   0.915736464   0.374932915
O        0.011750149   0.571743952   0.517974008
O        0.885449226   0.707672951   0.730359160
O        0.488160599   0.428363858   0.017848473
O        0.614510797   0.292922019   0.230364620
O        0.987943698   0.071673111   0.982118252
O        0.114421297   0.207633247   0.769777158
O        0.511593353   0.928420766   0.482264118
O        0.385534811   0.793448418   0.269515193
H        0.580473209   0.425765011   0.741800287
H        0.492214142   0.530258941   0.562148803
H        0.687788405   0.307914269   0.567476391
H        0.919503475   0.574355214   0.241658841
H        0.007552849   0.469999497   0.061896176
H        0.812195590   0.692519675   0.067419266
H        0.419220865   0.925950098   0.758196012
H        0.507466340   0.030269075   0.937947215
H        0.312006362   0.807759702   0.932484316
H        0.080340587   0.074548427   0.258444267
H        0.992339632   0.970292509   0.438247709
H        0.187698939   0.192780876   0.432651033
  new positions in cart coord (alat unit)
C        0.657204436   0.569322858   1.068252384
C        0.886013225   0.698423913   0.213438759
C        0.371497734   1.202876009   1.495503715
C        0.142718488   0.065058978   0.641286167
N        0.887245431   0.741257473   1.068570906
N        0.655912001   0.526493440   0.213819358
N        0.141415884   0.107553830   1.495279697
N        0.372823880   1.160461777   0.640807707
O        0.012131428   0.724544174   0.885249499
O        0.910997523   0.896805317   1.248268935
O        0.502215640   0.542839578   0.030533436
O        0.632219032   0.371207636   0.393737039
O        1.016459538   0.090849580   1.678532028
O        0.117776316   0.263135801   1.315591865
O        0.526361459   1.176538409   0.824248824
O        0.396656999   1.005492091   0.460643461
H        0.597242403   0.539560973   1.267803626
H        0.506429068   0.671975433   0.960768562
H        0.707632525   0.390213305   0.969879757
H        0.945993077   0.727850821   0.413058061
H        0.007777041   0.595600958   0.105790536
H        0.835583078   0.877589096   0.115271478
H        0.431351674   1.173412681   1.295824236
H        0.522147812   0.038378439   1.603018177
H        0.321064179   1.023640815   1.593683838
H        0.082673842   0.094475782   0.441697665
H        1.020942918   1.229600488   0.749046433
H        0.193136722   0.244307886   0.739431629

     Ekin =     0.00022750 Ryd   T =   19.3 K  Etot =  -393.60486219

     second order charge density extrapolation
  NEW K-POINTS
   0.2429976   0.1972775   0.1462671   0.5000000
   0.2430112   0.1972808  -0.1462941   0.5000000
   0.2429989  -0.1972824   0.1462717   0.5000000
   0.2430125  -0.1972790  -0.1462895   0.5000000

     extrapolated charge   96.05473, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1937.89 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.61E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1940.25 secs

     total energy              =  -393.60499990 ryd
     estimated scf accuracy    <     0.00008570 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.93E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1942.60 secs

     total energy              =  -393.60511509 ryd
     estimated scf accuracy    <     0.00027734 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1944.26 secs

     total energy              =  -393.60512953 ryd
     estimated scf accuracy    <     0.00003670 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.82E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   1945.50 secs

     total energy              =  -393.60512355 ryd
     estimated scf accuracy    <     0.00001628 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.70E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1947.32 secs

     total energy              =  -393.60512621 ryd
     estimated scf accuracy    <     0.00000067 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.00E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   1949.32 secs

     total energy              =  -393.60512629 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   1950.98 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.30E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1953.46 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.30E-11,  avg # of iterations =  3.5

     total cpu time spent up to now is   1955.12 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.97E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1956.75 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <        8.0E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.31E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1958.55 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <        3.3E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.45E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1960.02 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.17E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   1961.34 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <        4.4E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.54E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1963.39 secs

     total energy              =  -393.60512631 ryd
     estimated scf accuracy    <        1.8E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.90E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   1964.88 secs

     End of self-consistent calculation

!    total energy              =  -393.60512631 ryd
     estimated scf accuracy    <        3.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00119737    0.00152564    0.00000415
     atom   2 type  1   force =    -0.00151186   -0.00200064    0.00039232
     atom   3 type  1   force =    -0.00153678    0.00149829   -0.00033915
     atom   4 type  1   force =     0.00136083   -0.00134211   -0.00027119
     atom   5 type  3   force =     0.00023085   -0.00018003   -0.00003243
     atom   6 type  3   force =    -0.00027884    0.00018891    0.00007027
     atom   7 type  3   force =    -0.00020227   -0.00018518   -0.00014020
     atom   8 type  3   force =     0.00019481    0.00011759    0.00004071
     atom   9 type  4   force =    -0.00025738   -0.00014305   -0.00012500
     atom  10 type  4   force =     0.00090709   -0.00129571    0.00015473
     atom  11 type  4   force =     0.00050250    0.00018478   -0.00009493
     atom  12 type  4   force =    -0.00099517    0.00124968    0.00029969
     atom  13 type  4   force =     0.00042378   -0.00012484    0.00013050
     atom  14 type  4   force =    -0.00095636   -0.00118296   -0.00016445
     atom  15 type  4   force =    -0.00034084    0.00010723    0.00008186
     atom  16 type  4   force =     0.00101723    0.00131259   -0.00025324
     atom  17 type  2   force =     0.00041449    0.00027581    0.00017157
     atom  18 type  2   force =     0.00048813    0.00036086    0.00025674
     atom  19 type  2   force =    -0.00006711    0.00030658    0.00005627
     atom  20 type  2   force =    -0.00037290   -0.00019735   -0.00004070
     atom  21 type  2   force =    -0.00030094   -0.00027932    0.00015218
     atom  22 type  2   force =     0.00005580   -0.00010134   -0.00011749
     atom  23 type  2   force =    -0.00040179    0.00021631    0.00020468
     atom  24 type  2   force =    -0.00031687    0.00024226   -0.00015869
     atom  25 type  2   force =     0.00018552    0.00043020   -0.00006424
     atom  26 type  2   force =     0.00030159   -0.00018093   -0.00000248
     atom  27 type  2   force =     0.00037007   -0.00039277   -0.00016203
     atom  28 type  2   force =    -0.00011095   -0.00041049   -0.00004948

     Total force =     0.005707     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.80
   0.00000690  -0.00000042  -0.00000023          1.01     -0.06     -0.03
  -0.00000042   0.00001724  -0.00000028         -0.06      2.54     -0.04
  -0.00000023  -0.00000028   0.00001262         -0.03     -0.04      1.86


     Entering Dynamics;  it =    58   time =  0.08276 pico-seconds

  new lattice vectors (alat unit) :
   1.029124279   0.000002976   0.000046531
   0.000003581   1.267441239   0.000014065
   0.000076468   0.000019211   1.709188017
  new unit-cell volume =   2094.7505 (a.u.)^3
  new positions in cryst coord
C        0.638835996   0.449324524   0.625036614
C        0.861141649   0.551062172   0.124870038
C        0.360965225   0.949251696   0.875025275
C        0.138764653   0.051278149   0.375218055
N        0.862409443   0.584903759   0.625212189
N        0.637504761   0.415486891   0.125095790
N        0.137357506   0.084832859   0.874902220
N        0.362399451   0.915755798   0.374938053
O        0.011698864   0.571720527   0.517958721
O        0.885517637   0.707593278   0.730366179
O        0.488211665   0.428379237   0.017842599
O        0.614437133   0.292997509   0.230378036
O        0.988003818   0.071658574   0.982129568
O        0.114355372   0.207566702   0.769770329
O        0.511523249   0.928438803   0.482274349
O        0.385612222   0.793529968   0.269503563
H        0.580635441   0.425853303   0.741843792
H        0.492339886   0.530335324   0.562188397
H        0.687759582   0.308022357   0.567490465
H        0.919348099   0.574288514   0.241648219
H        0.007469095   0.469926439   0.061921050
H        0.812249884   0.692438516   0.067347045
H        0.419132593   0.925988535   0.758226320
H        0.507242031   0.030406257   0.937879044
H        0.312038779   0.807821764   0.932476220
H        0.080542290   0.074449941   0.258443713
H        0.992501153   0.970151672   0.438205190
H        0.187664213   0.192676775   0.432642654
  new positions in cart coord (alat unit)
C        0.657491038   0.569506340   1.068341136
C        0.886233300   0.698443884   0.213474193
C        0.371548388   1.203138630   1.495612862
C        0.142834950   0.064999662   0.641325382
N        0.887576399   0.741345722   1.068653537
N        0.656082681   0.526609521   0.213847733
N        0.141425150   0.107537880   1.495379975
N        0.372986024   1.160674944   0.640869370
O        0.012081240   0.724632158   0.885297425
O        0.911366083   0.896849567   1.248384277
O        0.502433376   0.542947307   0.030525098
O        0.632350837   0.371363380   0.393792090
O        1.016854075   0.090844840   1.678691069
O        0.117745496   0.263093726   1.315690463
O        0.526461198   1.176752414   0.824334399
O        0.396866350   1.005758931   0.460661364
H        0.597604282   0.539760017   1.267983527
H        0.506723819   0.672181126   0.960916040
H        0.707834582   0.390413187   0.969984236
H        0.946143984   0.727884324   0.413073095
H        0.007693044   0.595605359   0.105841673
H        0.835913705   0.877628842   0.115156297
H        0.431400824   1.173651869   1.295983868
H        0.522086916   0.038557671   1.603035654
H        0.321200881   1.023885459   1.593803064
H        0.082908056   0.094366130   0.441733693
H        1.021444017   1.229621609   0.749034887
H        0.193163571   0.244215361   0.739479081

     Ekin =     0.00026187 Ryd   T =   19.0 K  Etot =  -393.60486444

     second order charge density extrapolation
  NEW K-POINTS
   0.2429178   0.1972455   0.1462552   0.5000000
   0.2429310   0.1972487  -0.1462814   0.5000000
   0.2429189  -0.1972501   0.1462596   0.5000000
   0.2429322  -0.1972469  -0.1462769   0.5000000

     extrapolated charge   96.05715, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   1970.39 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.29E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   1972.75 secs

     total energy              =  -393.60502854 ryd
     estimated scf accuracy    <     0.00009239 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.62E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1975.10 secs

     total energy              =  -393.60515368 ryd
     estimated scf accuracy    <     0.00030312 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   1976.76 secs

     total energy              =  -393.60516980 ryd
     estimated scf accuracy    <     0.00004037 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.21E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   1977.98 secs

     total energy              =  -393.60516224 ryd
     estimated scf accuracy    <     0.00001886 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.96E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   1979.79 secs

     total energy              =  -393.60516564 ryd
     estimated scf accuracy    <     0.00000050 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.19E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is   1981.87 secs

     total energy              =  -393.60516577 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.22E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1983.90 secs

     total energy              =  -393.60516578 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.48E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   1985.73 secs

     total energy              =  -393.60516578 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.48E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   1987.23 secs

     total energy              =  -393.60516577 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.37E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   1988.84 secs

     total energy              =  -393.60516578 ryd
     estimated scf accuracy    <        7.7E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.01E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1990.55 secs

     total energy              =  -393.60516578 ryd
     estimated scf accuracy    <        3.0E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.11E-13,  avg # of iterations =  2.8

     total cpu time spent up to now is   1991.99 secs

     total energy              =  -393.60516578 ryd
     estimated scf accuracy    <        1.0E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   1993.73 secs

     total energy              =  -393.60516578 ryd
     estimated scf accuracy    <        3.3E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.42E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1995.71 secs

     total energy              =  -393.60516578 ryd
     estimated scf accuracy    <        1.1E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.16E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   1997.39 secs

     End of self-consistent calculation

!    total energy              =  -393.60516578 ryd
     estimated scf accuracy    <        3.2E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00111563    0.00153738    0.00063841
     atom   2 type  1   force =    -0.00150946   -0.00168904   -0.00016214
     atom   3 type  1   force =    -0.00187054    0.00136325   -0.00030874
     atom   4 type  1   force =     0.00139355   -0.00171745   -0.00021094
     atom   5 type  3   force =     0.00019020   -0.00009897   -0.00009505
     atom   6 type  3   force =    -0.00016408    0.00011669    0.00000094
     atom   7 type  3   force =    -0.00031909   -0.00024037    0.00007976
     atom   8 type  3   force =     0.00006263    0.00012268   -0.00011894
     atom   9 type  4   force =    -0.00020725   -0.00010242   -0.00008609
     atom  10 type  4   force =     0.00093402   -0.00128796    0.00014358
     atom  11 type  4   force =     0.00042385    0.00016711   -0.00010058
     atom  12 type  4   force =    -0.00099924    0.00124974    0.00032385
     atom  13 type  4   force =     0.00047874   -0.00010553   -0.00002145
     atom  14 type  4   force =    -0.00094440   -0.00113318   -0.00025571
     atom  15 type  4   force =    -0.00013228    0.00006717    0.00023983
     atom  16 type  4   force =     0.00100583    0.00129791   -0.00022162
     atom  17 type  2   force =     0.00046246    0.00030376   -0.00023744
     atom  18 type  2   force =     0.00038559    0.00045475    0.00019358
     atom  19 type  2   force =    -0.00000405    0.00005870   -0.00007790
     atom  20 type  2   force =    -0.00027333   -0.00011553    0.00017152
     atom  21 type  2   force =    -0.00043868   -0.00029734    0.00027341
     atom  22 type  2   force =     0.00010457   -0.00039658    0.00014032
     atom  23 type  2   force =    -0.00033399    0.00019335   -0.00010485
     atom  24 type  2   force =     0.00002734    0.00036290    0.00010014
     atom  25 type  2   force =     0.00019096    0.00045890   -0.00000790
     atom  26 type  2   force =     0.00014326   -0.00009884   -0.00021205
     atom  27 type  2   force =     0.00033464   -0.00031909   -0.00018640
     atom  28 type  2   force =    -0.00005690   -0.00015198    0.00010247

     Total force =     0.005744     Total SCF correction =     0.000001


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.87
   0.00000754  -0.00000025   0.00000049          1.11     -0.04      0.07
  -0.00000025   0.00001769   0.00000015         -0.04      2.60      0.02
   0.00000049   0.00000015   0.00001296          0.07      0.02      1.91


     Entering Dynamics;  it =    59   time =  0.08422 pico-seconds

  new lattice vectors (alat unit) :
   1.029471752   0.000002330   0.000047416
   0.000002804   1.267663993   0.000014248
   0.000077923   0.000019461   1.709340422
  new unit-cell volume =   2096.0130 (a.u.)^3
  new positions in cryst coord
C        0.638904199   0.449401199   0.625060798
C        0.861054726   0.550983402   0.124863926
C        0.360874314   0.949305135   0.875016293
C        0.138836147   0.051206054   0.375211574
N        0.862448680   0.584887159   0.625200102
N        0.637460779   0.415512644   0.125095851
N        0.137323387   0.084811937   0.874907582
N        0.362407303   0.915769226   0.374928182
O        0.011644125   0.571698312   0.517944774
O        0.885593407   0.707508143   0.730373224
O        0.488264354   0.428396237   0.017834974
O        0.614357398   0.293078810   0.230393710
O        0.988066841   0.071647271   0.982127709
O        0.114283201   0.207496150   0.769758427
O        0.511499678   0.928448987   0.482301957
O        0.385695971   0.793618093   0.269492400
H        0.580794157   0.425938014   0.741790813
H        0.492477667   0.530470326   0.562230011
H        0.687757762   0.308054140   0.567454360
H        0.919209687   0.574241456   0.241703433
H        0.007334039   0.469853079   0.061972142
H        0.812275149   0.692359052   0.067369440
H        0.419031902   0.926036138   0.758204002
H        0.507258979   0.030523488   0.937905321
H        0.312089177   0.807920384   0.932475518
H        0.080630355   0.074399963   0.258360075
H        0.992698496   0.969999168   0.438138379
H        0.187628074   0.192599792   0.432684465
  new positions in cart coord (alat unit)
C        0.657783792   0.569703371   1.068478386
C        0.886442792   0.698466256   0.213483635
C        0.371580758   1.203417809   1.495731356
C        0.142957272   0.064919696   0.641371622
N        0.887916911   0.741454569   1.068729033
N        0.656258778   0.526734338   0.213867541
N        0.141438961   0.107530386   1.495522616
N        0.373119864   1.160895815   0.640910128
O        0.012029260   0.724731473   0.885352637
O        0.911752292   0.896898875   1.248508548
O        0.502656951   0.543063969   0.030515298
O        0.632482361   0.371531370   0.393854588
O        1.017263633   0.090846082   1.678838463
O        0.117711891   0.263050645   1.315787570
O        0.526614656   1.176971929   0.824455712
O        0.397086332   1.006047225   0.460683849
H        0.597970175   0.539962073   1.268006630
H        0.507037144   0.672470221   0.961073393
H        0.708072270   0.390521788   0.970009676
H        0.946320851   0.727952064   0.413205215
H        0.007556333   0.595617053   0.105938531
H        0.836221512   0.877681845   0.115205687
H        0.431443185   1.173918400   1.296061813
H        0.522281960   0.038712962   1.603223965
H        0.321361919   1.024190455   1.593944405
H        0.083027014   0.094319371   0.441630203
H        1.021991920   1.229643859   0.748988532
H        0.193192058   0.244160679   0.739616686

     Ekin =     0.00029785 Ryd   T =   18.7 K  Etot =  -393.60486793

     second order charge density extrapolation
  NEW K-POINTS
   0.2428358   0.1972110   0.1462419   0.5000000
   0.2428493   0.1972142  -0.1462686   0.5000000
   0.2428367  -0.1972153   0.1462464   0.5000000
   0.2428502  -0.1972120  -0.1462641   0.5000000

     extrapolated charge   96.05966, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2002.84 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.09E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2005.20 secs

     total energy              =  -393.60504962 ryd
     estimated scf accuracy    <     0.00010886 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2007.54 secs

     total energy              =  -393.60519032 ryd
     estimated scf accuracy    <     0.00033410 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2009.19 secs

     total energy              =  -393.60520375 ryd
     estimated scf accuracy    <     0.00004273 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.45E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2010.53 secs

     total energy              =  -393.60520306 ryd
     estimated scf accuracy    <     0.00000923 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.61E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   2012.36 secs

     total energy              =  -393.60520488 ryd
     estimated scf accuracy    <     0.00000057 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.92E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2013.98 secs

     total energy              =  -393.60520486 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.08E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2015.92 secs

     total energy              =  -393.60520487 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.15E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2017.97 secs

     total energy              =  -393.60520489 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.24E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2019.60 secs

     total energy              =  -393.60520489 ryd
     estimated scf accuracy    <        7.7E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.00E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2021.17 secs

     total energy              =  -393.60520489 ryd
     estimated scf accuracy    <        1.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.66E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2022.98 secs

     total energy              =  -393.60520489 ryd
     estimated scf accuracy    <        5.2E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.45E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2025.28 secs

     total energy              =  -393.60520489 ryd
     estimated scf accuracy    <        2.2E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.33E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2027.05 secs

     End of self-consistent calculation

!    total energy              =  -393.60520489 ryd
     estimated scf accuracy    <        7.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00142620    0.00106428   -0.00067395
     atom   2 type  1   force =    -0.00133750   -0.00139676    0.00080624
     atom   3 type  1   force =    -0.00074658    0.00205521   -0.00005547
     atom   4 type  1   force =     0.00132592   -0.00126677   -0.00107040
     atom   5 type  3   force =     0.00009039   -0.00010808    0.00010012
     atom   6 type  3   force =    -0.00012300   -0.00003331    0.00007178
     atom   7 type  3   force =    -0.00010763   -0.00009712   -0.00026561
     atom   8 type  3   force =     0.00074007    0.00023243    0.00051164
     atom   9 type  4   force =    -0.00010326   -0.00005176   -0.00016863
     atom  10 type  4   force =     0.00095697   -0.00124943    0.00011579
     atom  11 type  4   force =     0.00031003    0.00015040   -0.00014170
     atom  12 type  4   force =    -0.00097794    0.00130225    0.00024964
     atom  13 type  4   force =     0.00023780   -0.00011762    0.00023393
     atom  14 type  4   force =    -0.00088871   -0.00122067   -0.00014793
     atom  15 type  4   force =    -0.00065154    0.00001186   -0.00034945
     atom  16 type  4   force =     0.00094751    0.00119673   -0.00031967
     atom  17 type  2   force =     0.00022529    0.00017779    0.00057428
     atom  18 type  2   force =     0.00045295    0.00035939    0.00024426
     atom  19 type  2   force =    -0.00021410    0.00068634    0.00027094
     atom  20 type  2   force =    -0.00044306   -0.00024383   -0.00052834
     atom  21 type  2   force =    -0.00029077   -0.00042637    0.00014645
     atom  22 type  2   force =     0.00005770   -0.00032581    0.00003430
     atom  23 type  2   force =    -0.00040734    0.00025486    0.00016161
     atom  24 type  2   force =    -0.00089340   -0.00019350   -0.00056060
     atom  25 type  2   force =     0.00007581    0.00022174    0.00012427
     atom  26 type  2   force =     0.00040482   -0.00020160    0.00072131
     atom  27 type  2   force =     0.00005733   -0.00039387   -0.00004284
     atom  28 type  2   force =    -0.00012396   -0.00038675   -0.00004196

     Total force =     0.005828     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.74
   0.00000719  -0.00000032  -0.00000134          1.06     -0.05     -0.20
  -0.00000032   0.00001716  -0.00000061         -0.05      2.52     -0.09
  -0.00000134  -0.00000061   0.00001122         -0.20     -0.09      1.65


     Entering Dynamics;  it =    60   time =  0.08567 pico-seconds

  new lattice vectors (alat unit) :
   1.029827407   0.000001385   0.000046378
   0.000001666   1.267902554   0.000013822
   0.000076217   0.000018879   1.709500465
  new unit-cell volume =   2097.3280 (a.u.)^3
  new positions in cryst coord
C        0.638982836   0.449448082   0.625037336
C        0.860970180   0.550911643   0.124895687
C        0.360838440   0.949390293   0.875014818
C        0.138910897   0.051148397   0.375174314
N        0.862459728   0.584875936   0.625208062
N        0.637436152   0.415506595   0.125104890
N        0.137318778   0.084808450   0.874899881
N        0.362413475   0.915770699   0.374930869
O        0.011618056   0.571687380   0.517917462
O        0.885677766   0.707418391   0.730379389
O        0.488313432   0.428415819   0.017821178
O        0.614274344   0.293169118   0.230406518
O        0.988097282   0.071634645   0.982146617
O        0.114211276   0.207415381   0.769751241
O        0.511496614   0.928448977   0.482300770
O        0.385785260   0.793710082   0.269474029
H        0.580810563   0.425949374   0.741830001
H        0.492682263   0.530600270   0.562296718
H        0.687732922   0.308118197   0.567474111
H        0.919148168   0.574213464   0.241654279
H        0.007217248   0.469709061   0.062007153
H        0.812298238   0.692250404   0.067376951
H        0.418914375   0.926096120   0.758234472
H        0.507200646   0.030508516   0.937882472
H        0.312128265   0.808014835   0.932517451
H        0.080654232   0.074390666   0.258390292
H        0.992730783   0.969788093   0.438122886
H        0.187587856   0.192497427   0.432675035
  new positions in cart coord (alat unit)
C        0.658090424   0.569869055   1.068537463
C        0.886661124   0.698505829   0.213556780
C        0.371669587   1.203751395   1.495868096
C        0.143082928   0.064858458   0.641367813
N        0.888233291   0.741578690   1.068841555
N        0.656459447   0.526825118   0.213902174
N        0.141481464   0.107545557   1.495649293
N        0.373253430   1.161115587   0.640973960
O        0.012005019   0.724853682   0.885388583
O        0.912152083   0.896952600   1.248634759
O        0.502880627   0.543190523   0.030493880
O        0.632614604   0.371715073   0.393912591
O        1.017644638   0.090845658   1.679026914
O        0.117676916   0.262997181   1.315898268
O        0.526791538   1.177192642   0.824529946
O        0.397314095   1.006352662   0.460694840
H        0.598191886   0.540077108   1.268191554
H        0.507421438   0.672760735   0.961276685
H        0.708289976   0.390675514   0.970133411
H        0.946583349   0.728052552   0.413158667
H        0.007438028   0.595546498   0.106008083
H        0.836533277   0.877708452   0.115228169
H        0.431468837   1.174214530   1.296234410
H        0.522400659   0.038700233   1.603334465
H        0.321510661   1.024502109   1.594164660
H        0.083079756   0.094325105   0.441723093
H        1.022376376   1.229606445   0.749030723
H        0.193216413   0.244076407   0.739669534

     Ekin =     0.00032103 Ryd   T =   18.4 K  Etot =  -393.60488386

     second order charge density extrapolation
  NEW K-POINTS
   0.2427523   0.1971741   0.1462286   0.5000000
   0.2427654   0.1971773  -0.1462546   0.5000000
   0.2427528  -0.1971779   0.1462329   0.5000000
   0.2427660  -0.1971748  -0.1462502   0.5000000

     extrapolated charge   96.06182, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2032.46 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.23E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2034.82 secs

     total energy              =  -393.60507339 ryd
     estimated scf accuracy    <     0.00012064 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.26E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2037.16 secs

     total energy              =  -393.60522594 ryd
     estimated scf accuracy    <     0.00037021 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.26E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2038.84 secs

     total energy              =  -393.60524262 ryd
     estimated scf accuracy    <     0.00004604 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.80E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2040.17 secs

     total energy              =  -393.60523997 ryd
     estimated scf accuracy    <     0.00001159 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2042.02 secs

     total energy              =  -393.60524316 ryd
     estimated scf accuracy    <     0.00000023 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.35E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2044.02 secs

     total energy              =  -393.60524321 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.07E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2046.07 secs

     total energy              =  -393.60524320 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.07E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2047.87 secs

     total energy              =  -393.60524322 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.18E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2049.60 secs

     total energy              =  -393.60524322 ryd
     estimated scf accuracy    <        9.1E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.43E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2051.11 secs

     total energy              =  -393.60524322 ryd
     estimated scf accuracy    <        2.4E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.54E-12,  avg # of iterations =  2.8

     total cpu time spent up to now is   2052.85 secs

     total energy              =  -393.60524322 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.24E-13,  avg # of iterations =  3.2

     total cpu time spent up to now is   2054.58 secs

     total energy              =  -393.60524322 ryd
     estimated scf accuracy    <        5.1E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.29E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2056.29 secs

     total energy              =  -393.60524322 ryd
     estimated scf accuracy    <        2.0E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.11E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   2058.12 secs

     End of self-consistent calculation

!    total energy              =  -393.60524322 ryd
     estimated scf accuracy    <        1.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00127096    0.00101276    0.00071165
     atom   2 type  1   force =    -0.00105307   -0.00169194   -0.00011149
     atom   3 type  1   force =    -0.00106352    0.00157646    0.00028172
     atom   4 type  1   force =     0.00046678   -0.00201245    0.00011665
     atom   5 type  3   force =     0.00067840   -0.00034245   -0.00054122
     atom   6 type  3   force =    -0.00028024    0.00034591   -0.00026410
     atom   7 type  3   force =    -0.00043746   -0.00018473    0.00040495
     atom   8 type  3   force =     0.00118484    0.00034464    0.00050748
     atom   9 type  4   force =    -0.00055938    0.00001130    0.00036796
     atom  10 type  4   force =     0.00086597   -0.00114177    0.00024052
     atom  11 type  4   force =     0.00048990    0.00005462    0.00009647
     atom  12 type  4   force =    -0.00100056    0.00100754    0.00047591
     atom  13 type  4   force =     0.00065052   -0.00008002   -0.00025167
     atom  14 type  4   force =    -0.00085267   -0.00111914   -0.00029693
     atom  15 type  4   force =    -0.00103742    0.00003541   -0.00056224
     atom  16 type  4   force =     0.00082270    0.00110939   -0.00034261
     atom  17 type  2   force =     0.00055158    0.00034775   -0.00031619
     atom  18 type  2   force =     0.00011604    0.00046188   -0.00005302
     atom  19 type  2   force =    -0.00013759    0.00052664    0.00005123
     atom  20 type  2   force =    -0.00035338   -0.00023254    0.00009597
     atom  21 type  2   force =    -0.00057916   -0.00018515    0.00034267
     atom  22 type  2   force =     0.00002907   -0.00028425   -0.00003166
     atom  23 type  2   force =    -0.00030441    0.00020613   -0.00014034
     atom  24 type  2   force =    -0.00075517    0.00008576   -0.00044944
     atom  25 type  2   force =     0.00008889    0.00042609   -0.00005170
     atom  26 type  2   force =     0.00040732   -0.00024763    0.00028647
     atom  27 type  2   force =     0.00089370    0.00027841   -0.00063567
     atom  28 type  2   force =    -0.00010265   -0.00030861    0.00006863

     Total force =     0.005839     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.64
   0.00000558  -0.00000057  -0.00000003          0.82     -0.08      0.00
  -0.00000057   0.00001729   0.00000002         -0.08      2.54      0.00
  -0.00000003   0.00000002   0.00001062          0.00      0.00      1.56


     Entering Dynamics;  it =    61   time =  0.08712 pico-seconds

  new lattice vectors (alat unit) :
   1.030189414  -0.000000100   0.000045311
  -0.000000120   1.268157049   0.000013832
   0.000074464   0.000018893   1.709667741
  new unit-cell volume =   2098.6917 (a.u.)^3
  new positions in cryst coord
C        0.639045062   0.449488551   0.625059679
C        0.860900925   0.550820018   0.124890412
C        0.360770894   0.949470545   0.875025841
C        0.138931619   0.051069946   0.375178673
N        0.862468332   0.584872470   0.625203797
N        0.637434045   0.415508904   0.125103551
N        0.137316863   0.084807842   0.874901205
N        0.362428621   0.915774263   0.374934641
O        0.011615886   0.571687461   0.517918473
O        0.885765402   0.707324041   0.730394294
O        0.488361146   0.428419972   0.017827072
O        0.614176821   0.293248825   0.230434831
O        0.988118342   0.071632629   0.982141463
O        0.114133677   0.207332358   0.769734722
O        0.511487081   0.928449251   0.482297656
O        0.385874944   0.793808977   0.269451260
H        0.580853544   0.425970913   0.741808288
H        0.492733457   0.530786959   0.562277948
H        0.687698587   0.308226801   0.567479948
H        0.919075026   0.574173714   0.241672617
H        0.007017047   0.469661589   0.062078855
H        0.812314059   0.692121112   0.067365553
H        0.418800472   0.926159141   0.758199304
H        0.507069922   0.030524485   0.937835853
H        0.312159165   0.808137252   0.932504915
H        0.080731661   0.074351830   0.258418841
H        0.992797128   0.969810351   0.438094475
H        0.187539063   0.192378308   0.432695977
  new positions in cart coord (alat unit)
C        0.658383948   0.570033820   1.068679542
C        0.886900253   0.698528562   0.213567736
C        0.371727400   1.204094260   1.496032932
C        0.143153814   0.064771787   0.641437876
N        0.888552230   0.741721872   1.068937933
N        0.656687071   0.526932845   0.213920136
N        0.141527518   0.107566179   1.495797762
N        0.373397937   1.161352634   0.641042751
O        0.012005060   0.724999268   0.885476940
O        0.912560444   0.897011680   1.248781482
O        0.503105759   0.543304096   0.030506424
O        0.632735583   0.371889857   0.393998883
O        1.018022181   0.090859880   1.679181339
O        0.117636599   0.262944522   1.315998663
O        0.526964378   1.177428523   0.824604763
O        0.397544251   1.006679502   0.460700592
H        0.598444359   0.540211972   1.268277911
H        0.507650597   0.673131798   0.961338137
H        0.708502024   0.390890643   0.970237585
H        0.946839290   0.728146917   0.413229463
H        0.007233453   0.595605826   0.106141030
H        0.836842277   0.877719459   0.115219093
H        0.431500160   1.174529526   1.296300678
H        0.522447897   0.038727508   1.603411102
H        0.321652409   1.024862540   1.594298894
H        0.083188136   0.094294672   0.441815043
H        1.022801597   1.229880010   0.749054391
H        0.193232954   0.243974064   0.739777512

     Ekin =     0.00032893 Ryd   T =   18.1 K  Etot =  -393.60491428

     second order charge density extrapolation
  NEW K-POINTS
   0.2426674   0.1971349   0.1462145   0.5000000
   0.2426803   0.1971381  -0.1462400   0.5000000
   0.2426674  -0.1971380   0.1462189   0.5000000
   0.2426802  -0.1971348  -0.1462356   0.5000000

     extrapolated charge   96.06386, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2063.56 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.25E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2065.91 secs

     total energy              =  -393.60510398 ryd
     estimated scf accuracy    <     0.00012371 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.29E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2068.25 secs

     total energy              =  -393.60526348 ryd
     estimated scf accuracy    <     0.00039073 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.29E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2069.91 secs

     total energy              =  -393.60528235 ryd
     estimated scf accuracy    <     0.00004949 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.15E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2071.13 secs

     total energy              =  -393.60527631 ryd
     estimated scf accuracy    <     0.00001640 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.71E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2072.98 secs

     total energy              =  -393.60528103 ryd
     estimated scf accuracy    <     0.00000033 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.45E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2074.74 secs

     total energy              =  -393.60528105 ryd
     estimated scf accuracy    <     0.00000016 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.63E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2076.50 secs

     total energy              =  -393.60528103 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.09E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2078.21 secs

     total energy              =  -393.60528105 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.41E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2079.86 secs

     total energy              =  -393.60528105 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.86E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2081.33 secs

     total energy              =  -393.60528105 ryd
     estimated scf accuracy    <        8.1E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.42E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2082.85 secs

     total energy              =  -393.60528105 ryd
     estimated scf accuracy    <        7.3E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.62E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is   2084.67 secs

     total energy              =  -393.60528105 ryd
     estimated scf accuracy    <        1.4E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.45E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is   2086.50 secs

     total energy              =  -393.60528105 ryd
     estimated scf accuracy    <        3.7E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.87E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2088.19 secs

     End of self-consistent calculation

!    total energy              =  -393.60528105 ryd
     estimated scf accuracy    <        5.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00048527    0.00195547   -0.00017253
     atom   2 type  1   force =    -0.00131959   -0.00121799    0.00078110
     atom   3 type  1   force =    -0.00106574    0.00141885   -0.00070515
     atom   4 type  1   force =     0.00083842   -0.00177288    0.00011611
     atom   5 type  3   force =     0.00107567   -0.00049994   -0.00060781
     atom   6 type  3   force =    -0.00060027    0.00014399   -0.00008836
     atom   7 type  3   force =    -0.00079660   -0.00013112    0.00059037
     atom   8 type  3   force =     0.00129343    0.00033672    0.00061931
     atom   9 type  4   force =    -0.00092732   -0.00001022    0.00058303
     atom  10 type  4   force =     0.00072797   -0.00107426    0.00027641
     atom  11 type  4   force =     0.00056669    0.00006043    0.00011320
     atom  12 type  4   force =    -0.00083046    0.00113953    0.00031320
     atom  13 type  4   force =     0.00086253   -0.00009053   -0.00040166
     atom  14 type  4   force =    -0.00072479   -0.00111583   -0.00030731
     atom  15 type  4   force =    -0.00127918    0.00006934   -0.00072085
     atom  16 type  4   force =     0.00071062    0.00112033   -0.00033191
     atom  17 type  2   force =     0.00053833    0.00038563   -0.00006692
     atom  18 type  2   force =     0.00089704   -0.00018487    0.00054886
     atom  19 type  2   force =    -0.00007227    0.00029073   -0.00011920
     atom  20 type  2   force =    -0.00051266   -0.00031844   -0.00032282
     atom  21 type  2   force =     0.00004213   -0.00062075   -0.00010673
     atom  22 type  2   force =    -0.00001912   -0.00017698   -0.00009399
     atom  23 type  2   force =    -0.00044573    0.00029036    0.00041054
     atom  24 type  2   force =    -0.00040440    0.00039543   -0.00018825
     atom  25 type  2   force =    -0.00003671    0.00014900    0.00011314
     atom  26 type  2   force =     0.00038687   -0.00025593    0.00012193
     atom  27 type  2   force =     0.00064830   -0.00006376   -0.00043136
     atom  28 type  2   force =    -0.00003845   -0.00022229    0.00007763

     Total force =     0.006107     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.60
   0.00000502  -0.00000004  -0.00000051          0.74     -0.01     -0.08
  -0.00000004   0.00001798   0.00000058         -0.01      2.64      0.09
  -0.00000051   0.00000058   0.00000971         -0.08      0.09      1.43


     Entering Dynamics;  it =    62   time =  0.08857 pico-seconds

  new lattice vectors (alat unit) :
   1.030557144  -0.000001622   0.000043845
  -0.000001952   1.268428116   0.000014243
   0.000072055   0.000019454   1.709841634
  new unit-cell volume =   2100.1032 (a.u.)^3
  new positions in cryst coord
C        0.639061859   0.449548664   0.625055061
C        0.860813852   0.550755532   0.124922230
C        0.360704391   0.949542453   0.874998344
C        0.138980142   0.050987780   0.375182681
N        0.862485415   0.584866043   0.625198088
N        0.637426858   0.415510038   0.125103071
N        0.137308916   0.084806886   0.874904698
N        0.362452492   0.915779280   0.374941579
O        0.011607898   0.571687375   0.517921489
O        0.885850100   0.707221690   0.730413952
O        0.488412326   0.428424425   0.017833277
O        0.614089855   0.293346855   0.230454714
O        0.988144181   0.071630433   0.982134164
O        0.114060283   0.207239819   0.769715748
O        0.511469839   0.928450028   0.482291783
O        0.385959464   0.793918190   0.269427178
H        0.580949195   0.426027224   0.741803539
H        0.492807541   0.530768105   0.562306483
H        0.687664187   0.308339785   0.567442899
H        0.918979780   0.574125798   0.241633316
H        0.007032360   0.469595288   0.062066725
H        0.812297213   0.692002924   0.067317661
H        0.418711447   0.926206184   0.758252934
H        0.506949769   0.030628758   0.937803038
H        0.312133997   0.808209065   0.932549239
H        0.080850177   0.074287797   0.258439826
H        0.992925305   0.969795246   0.438043438
H        0.187511242   0.192242996   0.432731484
  new positions in cart coord (alat unit)
C        0.658633924   0.570231289   1.068779589
C        0.887125791   0.698594836   0.213642816
C        0.371787682   1.204442782   1.496137938
C        0.143253912   0.064681407   0.641509788
N        0.888884413   0.741871297   1.069035866
N        0.656913005   0.527046015   0.213940305
N        0.141567560   0.107588237   1.495955707
N        0.373553234   1.161606893   0.641119656
O        0.011998805   0.725154396   0.885572377
O        0.912970398   0.897072649   1.248941099
O        0.503337261   0.543425141   0.030519596
O        0.632870720   0.372092886   0.394072168
O        1.018409672   0.090875559   1.679338229
O        0.117600697   0.262883603   1.316099985
O        0.527131836   1.177680672   0.824678219
O        0.397771146   1.007032770   0.460706037
H        0.598753962   0.540398398   1.268398115
H        0.507905813   0.673251328   0.961484202
H        0.708717526   0.391116776   0.970272035
H        0.947077467   0.728240515   0.413203173
H        0.007250805   0.595649062   0.106131267
H        0.837122196   0.877755957   0.115148010
H        0.431558901   1.174840037   1.296523986
H        0.522508220   0.038867800   1.603517342
H        0.321737537   1.025172737   1.594536711
H        0.083339204   0.094233627   0.441895778
H        1.023295936   1.230122468   0.749042255
H        0.193271855   0.243854535   0.739913267

     Ekin =     0.00033904 Ryd   T =   17.8 K  Etot =  -393.60494201

     second order charge density extrapolation
  NEW K-POINTS
   0.2425813   0.1970931   0.1461999   0.5000000
   0.2425938   0.1970964  -0.1462248   0.5000000
   0.2425807  -0.1970956   0.1462044   0.5000000
   0.2425931  -0.1970923  -0.1462204   0.5000000

     extrapolated charge   96.06587, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2093.61 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.29E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2095.97 secs

     total energy              =  -393.60513209 ryd
     estimated scf accuracy    <     0.00012963 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2098.32 secs

     total energy              =  -393.60530201 ryd
     estimated scf accuracy    <     0.00041047 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.35E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2099.97 secs

     total energy              =  -393.60531974 ryd
     estimated scf accuracy    <     0.00005309 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.53E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2101.19 secs

     total energy              =  -393.60531501 ryd
     estimated scf accuracy    <     0.00001521 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2103.08 secs

     total energy              =  -393.60531957 ryd
     estimated scf accuracy    <     0.00000037 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.87E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2104.60 secs

     total energy              =  -393.60531952 ryd
     estimated scf accuracy    <     0.00000022 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2106.34 secs

     total energy              =  -393.60531955 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.04E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2108.60 secs

     total energy              =  -393.60531956 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.88E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is   2110.11 secs

     total energy              =  -393.60531955 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.88E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2111.55 secs

     total energy              =  -393.60531955 ryd
     estimated scf accuracy    <        7.1E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.36E-12,  avg # of iterations =  2.8

     total cpu time spent up to now is   2113.26 secs

     total energy              =  -393.60531955 ryd
     estimated scf accuracy    <        1.3E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.32E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2114.92 secs

     total energy              =  -393.60531955 ryd
     estimated scf accuracy    <        3.4E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.49E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2116.61 secs

     total energy              =  -393.60531955 ryd
     estimated scf accuracy    <        4.7E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.94E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2118.43 secs

     total energy              =  -393.60531955 ryd
     estimated scf accuracy    <        1.4E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.49E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2120.28 secs

     End of self-consistent calculation

!    total energy              =  -393.60531955 ryd
     estimated scf accuracy    <        3.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00088400    0.00179617   -0.00004980
     atom   2 type  1   force =    -0.00065077   -0.00154126   -0.00061675
     atom   3 type  1   force =    -0.00121374    0.00110892    0.00054313
     atom   4 type  1   force =     0.00124917   -0.00151070    0.00000908
     atom   5 type  3   force =     0.00116796   -0.00052765   -0.00074586
     atom   6 type  3   force =    -0.00068139    0.00020595   -0.00004239
     atom   7 type  3   force =    -0.00103995   -0.00018684    0.00053292
     atom   8 type  3   force =     0.00135498    0.00034151    0.00061549
     atom   9 type  4   force =    -0.00117278   -0.00004623    0.00074565
     atom  10 type  4   force =     0.00061648   -0.00108280    0.00027771
     atom  11 type  4   force =     0.00060944    0.00006066    0.00005949
     atom  12 type  4   force =    -0.00074227    0.00102154    0.00040710
     atom  13 type  4   force =     0.00104857   -0.00009696   -0.00047218
     atom  14 type  4   force =    -0.00064494   -0.00103832   -0.00033802
     atom  15 type  4   force =    -0.00137329    0.00008876   -0.00074451
     atom  16 type  4   force =     0.00063420    0.00107240   -0.00034754
     atom  17 type  2   force =     0.00054639    0.00036355   -0.00009544
     atom  18 type  2   force =     0.00065826    0.00011682    0.00037087
     atom  19 type  2   force =    -0.00004379    0.00023134   -0.00006989
     atom  20 type  2   force =    -0.00040663   -0.00023860    0.00024070
     atom  21 type  2   force =    -0.00074832   -0.00019658    0.00045401
     atom  22 type  2   force =     0.00001277   -0.00029074    0.00006646
     atom  23 type  2   force =    -0.00031145    0.00021402   -0.00027987
     atom  24 type  2   force =    -0.00051317    0.00028886   -0.00027050
     atom  25 type  2   force =     0.00012857    0.00062263   -0.00017668
     atom  26 type  2   force =     0.00036392   -0.00022115   -0.00000238
     atom  27 type  2   force =     0.00026757   -0.00042823   -0.00014279
     atom  28 type  2   force =     0.00000021   -0.00012707    0.00007200

     Total force =     0.006087     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.59
   0.00000404   0.00000008   0.00000003          0.59      0.01      0.00
   0.00000008   0.00001791   0.00000031          0.01      2.63      0.05
   0.00000003   0.00000031   0.00001042          0.00      0.05      1.53


     Entering Dynamics;  it =    63   time =  0.09002 pico-seconds

  new lattice vectors (alat unit) :
   1.030929486  -0.000000608   0.000043917
  -0.000000731   1.268715706   0.000014870
   0.000072174   0.000020311   1.710022633
  new unit-cell volume =   2101.5607 (a.u.)^3
  new positions in cryst coord
C        0.639102238   0.449614211   0.625053811
C        0.860780197   0.550688034   0.124901052
C        0.360632423   0.949595416   0.875018865
C        0.139060174   0.050909984   0.375182936
N        0.862510086   0.584856995   0.625188523
N        0.637415121   0.415512958   0.125102667
N        0.137292985   0.084804548   0.874909495
N        0.362486087   0.915786155   0.374950767
O        0.011592792   0.571686869   0.517927287
O        0.885927998   0.707109455   0.730435407
O        0.488467745   0.428428921   0.017836516
O        0.614000932   0.293446833   0.230484532
O        0.988176607   0.071628004   0.982125351
O        0.113986079   0.207142169   0.769692017
O        0.511444052   0.928451394   0.482283362
O        0.386043011   0.794033822   0.269399212
H        0.581099435   0.426108128   0.741787430
H        0.492942528   0.530792149   0.562351937
H        0.687632734   0.308476452   0.567412548
H        0.918890114   0.574083249   0.241671505
H        0.006962683   0.469588755   0.062092993
H        0.812304208   0.691883035   0.067339404
H        0.418665275   0.926232201   0.758219931
H        0.506760640   0.030713028   0.937742617
H        0.312158885   0.808302479   0.932528025
H        0.081006868   0.074210636   0.258437970
H        0.992997382   0.969688337   0.438021019
H        0.187512397   0.192110590   0.432787862
  new positions in cart coord (alat unit)
C        0.658914126   0.570444918   1.068890917
C        0.887412298   0.698668571   0.213629617
C        0.371849058   1.204784171   1.496332022
C        0.143388275   0.064597832   0.641578176
N        0.889231774   0.742029429   1.069133099
N        0.657138769   0.527169969   0.213962564
N        0.141602470   0.107610548   1.496122329
N        0.373723987   1.161879673   0.641203836
O        0.011988313   0.725318621   0.885676393
O        0.913381497   0.897135168   1.249110501
O        0.503576776   0.543554566   0.030528669
O        0.633008086   0.372304914   0.394165096
O        1.018811233   0.090894920   1.679501042
O        0.117567010   0.262820086   1.316198855
O        0.527296882   1.177950350   0.824751733
O        0.398001985   1.007408418   0.460707512
H        0.599125767   0.540624787   1.268505151
H        0.508229186   0.673435458   0.961664082
H        0.708941588   0.391380027   0.970323085
H        0.947327936   0.728352785   0.413312636
H        0.007182173   0.595775886   0.106187712
H        0.837432714   0.877803746   0.115197867
H        0.431668423   1.175140486   1.296605402
H        0.522502144   0.038984839   1.603583811
H        0.321880511   1.025524801   1.594669757
H        0.083530967   0.094157399   0.441939439
H        1.023741185   1.230267116   0.749083885
H        0.193343155   0.243742399   0.740088132

     Ekin =     0.00035958 Ryd   T =   17.6 K  Etot =  -393.60495997

     second order charge density extrapolation
  NEW K-POINTS
   0.2424935   0.1970481   0.1461843   0.5000000
   0.2425060   0.1970515  -0.1462095   0.5000000
   0.2424933  -0.1970512   0.1461890   0.5000000
   0.2425057  -0.1970478  -0.1462048   0.5000000

     extrapolated charge   96.06795, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2125.69 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.37E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2128.06 secs

     total energy              =  -393.60516099 ryd
     estimated scf accuracy    <     0.00013644 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2130.40 secs

     total energy              =  -393.60534121 ryd
     estimated scf accuracy    <     0.00043381 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2132.06 secs

     total energy              =  -393.60536295 ryd
     estimated scf accuracy    <     0.00005636 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.87E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2133.28 secs

     total energy              =  -393.60535502 ryd
     estimated scf accuracy    <     0.00002209 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.30E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2135.10 secs

     total energy              =  -393.60535943 ryd
     estimated scf accuracy    <     0.00000061 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.37E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2136.85 secs

     total energy              =  -393.60535949 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.40E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2138.52 secs

     total energy              =  -393.60535951 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.96E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2140.71 secs

     total energy              =  -393.60535951 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.96E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2142.21 secs

     total energy              =  -393.60535950 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.38E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2143.80 secs

     total energy              =  -393.60535951 ryd
     estimated scf accuracy    <        1.7E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.73E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2145.37 secs

     total energy              =  -393.60535951 ryd
     estimated scf accuracy    <        6.3E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.54E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2146.73 secs

     total energy              =  -393.60535951 ryd
     estimated scf accuracy    <        2.5E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.65E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2148.42 secs

     total energy              =  -393.60535951 ryd
     estimated scf accuracy    <        6.3E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.59E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2150.25 secs

     End of self-consistent calculation

!    total energy              =  -393.60535951 ryd
     estimated scf accuracy    <        8.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00133376    0.00178079   -0.00001551
     atom   2 type  1   force =    -0.00062769   -0.00157337    0.00049423
     atom   3 type  1   force =    -0.00116317    0.00113274   -0.00072340
     atom   4 type  1   force =     0.00096556   -0.00162109    0.00026970
     atom   5 type  3   force =     0.00119803   -0.00055326   -0.00071056
     atom   6 type  3   force =    -0.00065256    0.00018959   -0.00002717
     atom   7 type  3   force =    -0.00118085   -0.00028520    0.00042197
     atom   8 type  3   force =     0.00131239    0.00034144    0.00043028
     atom   9 type  4   force =    -0.00126766   -0.00006716    0.00075768
     atom  10 type  4   force =     0.00054453   -0.00106406    0.00027220
     atom  11 type  4   force =     0.00061668    0.00004659    0.00006345
     atom  12 type  4   force =    -0.00062640    0.00109020    0.00032511
     atom  13 type  4   force =     0.00108383   -0.00007722   -0.00045161
     atom  14 type  4   force =    -0.00053407   -0.00104571   -0.00028359
     atom  15 type  4   force =    -0.00130766    0.00008133   -0.00062107
     atom  16 type  4   force =     0.00058782    0.00102344   -0.00032585
     atom  17 type  2   force =     0.00046378    0.00028997    0.00008939
     atom  18 type  2   force =     0.00031066    0.00041557    0.00013962
     atom  19 type  2   force =     0.00001048    0.00003301   -0.00010757
     atom  20 type  2   force =    -0.00057445   -0.00035428   -0.00044926
     atom  21 type  2   force =    -0.00058687   -0.00039819    0.00030333
     atom  22 type  2   force =    -0.00008814    0.00003075   -0.00014294
     atom  23 type  2   force =    -0.00057987    0.00035944    0.00047480
     atom  24 type  2   force =    -0.00013264    0.00047387    0.00003756
     atom  25 type  2   force =     0.00001567    0.00035122    0.00006578
     atom  26 type  2   force =     0.00036231   -0.00017949    0.00006502
     atom  27 type  2   force =     0.00054676   -0.00027348   -0.00034776
     atom  28 type  2   force =    -0.00003020   -0.00014742   -0.00000384

     Total force =     0.006090     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.58
   0.00000409  -0.00000035   0.00000054          0.60     -0.05      0.08
  -0.00000035   0.00001872   0.00000006         -0.05      2.75      0.01
   0.00000054   0.00000006   0.00000943          0.08      0.01      1.39


     Entering Dynamics;  it =    64   time =  0.09148 pico-seconds

  new lattice vectors (alat unit) :
   1.031306504  -0.000000941   0.000044330
  -0.000001132   1.269020574   0.000015541
   0.000072851   0.000021226   1.710210066
  new unit-cell volume =   2103.0650 (a.u.)^3
  new positions in cryst coord
C        0.639166682   0.449683464   0.625053389
C        0.860748279   0.550622815   0.124917234
C        0.360574797   0.949641208   0.874996040
C        0.139129191   0.050814775   0.375194927
N        0.862543500   0.584844434   0.625176591
N        0.637398781   0.415516811   0.125102266
N        0.137268300   0.084799638   0.874914706
N        0.362529981   0.915795456   0.374959338
O        0.011569685   0.571685860   0.517935597
O        0.886002896   0.706989548   0.730458290
O        0.488526955   0.428432550   0.017840219
O        0.613921337   0.293560585   0.230509723
O        0.988216067   0.071625736   0.982115433
O        0.113918813   0.207034100   0.769670224
O        0.511409596   0.928453134   0.482273536
O        0.386128371   0.794155398   0.269370326
H        0.581289139   0.426204311   0.741811504
H        0.493036669   0.530904873   0.562376777
H        0.687643533   0.308498030   0.567352257
H        0.918801799   0.574038804   0.241624345
H        0.006850974   0.469523004   0.062127181
H        0.812298296   0.691888501   0.067333177
H        0.418602118   0.926263742   0.758256356
H        0.506716624   0.030862620   0.937754340
H        0.312163367   0.808415219   0.932546601
H        0.081200977   0.074132970   0.258459705
H        0.993149215   0.969630586   0.437962475
H        0.187477442   0.191974399   0.432784342
  new positions in cart coord (alat unit)
C        0.659221783   0.570670234   1.069007920
C        0.887703775   0.698753522   0.213681425
C        0.371925803   1.205132465   1.496457779
C        0.143512115   0.064492828   0.641669099
N        0.889591604   0.742192077   1.069230624
N        0.657362151   0.527301438   0.213985868
N        0.141629333   0.107630928   1.496295340
N        0.373905807   1.162170892   0.641289537
O        0.011968976   0.725492101   0.885788069
O        0.913792964   0.897198953   1.249287384
O        0.503821840   0.543689639   0.030538836
O        0.633157528   0.372538737   0.394251825
O        1.019225124   0.090914450   1.679668620
O        0.117541050   0.262746762   1.316306033
O        0.527454125   1.178235885   0.824826155
O        0.398235425   1.007804893   0.460709302
H        0.599540829   0.540877238   1.268685893
H        0.508512292   0.673740680   0.961812532
H        0.709212232   0.391501742   0.970326819
H        0.947583224   0.728471317   0.413278039
H        0.007069449   0.595835664   0.106258131
H        0.837732638   0.878021407   0.115200638
H        0.431761278   1.175463446   1.296810605
H        0.522648431   0.039184728   1.603779854
H        0.322003133   1.025915046   1.594876986
H        0.083761841   0.094081674   0.442025140
H        1.024272053   1.230489524   0.749066928
H        0.193378017   0.243628472   0.740163432

     Ekin =     0.00038382 Ryd   T =   17.3 K  Etot =  -393.60497568

     second order charge density extrapolation
  NEW K-POINTS
   0.2424049   0.1970007   0.1461681   0.5000000
   0.2424174   0.1970043  -0.1461936   0.5000000
   0.2424045  -0.1970039   0.1461730   0.5000000
   0.2424171  -0.1970003  -0.1461888   0.5000000

     extrapolated charge   96.07007, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2155.66 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.47E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2158.02 secs

     total energy              =  -393.60518886 ryd
     estimated scf accuracy    <     0.00014680 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2160.37 secs

     total energy              =  -393.60538102 ryd
     estimated scf accuracy    <     0.00045901 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.53E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2162.02 secs

     total energy              =  -393.60540222 ryd
     estimated scf accuracy    <     0.00005921 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.17E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2163.24 secs

     total energy              =  -393.60539621 ryd
     estimated scf accuracy    <     0.00001930 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.01E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2165.09 secs

     total energy              =  -393.60540070 ryd
     estimated scf accuracy    <     0.00000057 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2166.59 secs

     total energy              =  -393.60540057 ryd
     estimated scf accuracy    <     0.00000038 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2168.30 secs

     total energy              =  -393.60540063 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.21E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2170.34 secs

     total energy              =  -393.60540064 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.33E-11,  avg # of iterations =  3.5

     total cpu time spent up to now is   2171.88 secs

     total energy              =  -393.60540064 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.12E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2173.36 secs

     total energy              =  -393.60540064 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.10E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2174.85 secs

     total energy              =  -393.60540064 ryd
     estimated scf accuracy    <        2.0E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.12E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is   2176.47 secs

     total energy              =  -393.60540064 ryd
     estimated scf accuracy    <        4.3E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.47E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is   2178.02 secs

     total energy              =  -393.60540064 ryd
     estimated scf accuracy    <        5.8E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.02E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2179.77 secs

     total energy              =  -393.60540064 ryd
     estimated scf accuracy    <        1.1E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.17E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2181.70 secs

     End of self-consistent calculation

!    total energy              =  -393.60540064 ryd
     estimated scf accuracy    <        2.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00138378    0.00122979   -0.00040718
     atom   2 type  1   force =    -0.00111512   -0.00088369   -0.00045679
     atom   3 type  1   force =    -0.00064199    0.00181153    0.00037986
     atom   4 type  1   force =     0.00129755   -0.00147080   -0.00002924
     atom   5 type  3   force =     0.00115732   -0.00060120   -0.00056902
     atom   6 type  3   force =    -0.00057160    0.00040865    0.00000755
     atom   7 type  3   force =    -0.00105238   -0.00047212    0.00018357
     atom   8 type  3   force =     0.00114215    0.00034078    0.00023639
     atom   9 type  4   force =    -0.00120972   -0.00006905    0.00062772
     atom  10 type  4   force =     0.00049621   -0.00101814    0.00026712
     atom  11 type  4   force =     0.00062392    0.00002960    0.00002716
     atom  12 type  4   force =    -0.00057541    0.00097783    0.00040118
     atom  13 type  4   force =     0.00106877   -0.00007323   -0.00033424
     atom  14 type  4   force =    -0.00049940   -0.00094523   -0.00031754
     atom  15 type  4   force =    -0.00112904    0.00007800   -0.00041804
     atom  16 type  4   force =     0.00055948    0.00096503   -0.00032353
     atom  17 type  2   force =     0.00044572    0.00024955   -0.00010817
     atom  18 type  2   force =     0.00048349    0.00026607    0.00028331
     atom  19 type  2   force =    -0.00021821    0.00076709    0.00032212
     atom  20 type  2   force =    -0.00043739   -0.00032388    0.00012222
     atom  21 type  2   force =    -0.00052341   -0.00041971    0.00022796
     atom  22 type  2   force =     0.00012519   -0.00074000    0.00021912
     atom  23 type  2   force =    -0.00050905    0.00033880    0.00004905
     atom  24 type  2   force =    -0.00083230   -0.00005196   -0.00048442
     atom  25 type  2   force =     0.00002626    0.00028862    0.00009003
     atom  26 type  2   force =     0.00027121   -0.00016525   -0.00007317
     atom  27 type  2   force =     0.00018258   -0.00057456   -0.00007034
     atom  28 type  2   force =     0.00005136    0.00005748    0.00014732

     Total force =     0.005827     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.55
   0.00000363  -0.00000006   0.00000012          0.53     -0.01      0.02
  -0.00000006   0.00001769  -0.00000027         -0.01      2.60     -0.04
   0.00000012  -0.00000027   0.00001021          0.02     -0.04      1.50


     Entering Dynamics;  it =    65   time =  0.09293 pico-seconds

  new lattice vectors (alat unit) :
   1.031687684  -0.000001330   0.000044833
  -0.000001600   1.269341794   0.000014993
   0.000073679   0.000020478   1.710404474
  new unit-cell volume =   2104.6140 (a.u.)^3
  new positions in cryst coord
C        0.639252977   0.449745140   0.625037696
C        0.860691828   0.550587751   0.124902614
C        0.360549928   0.949700987   0.875006174
C        0.139228153   0.050724190   0.375193309
N        0.862585402   0.584826655   0.625164224
N        0.637381924   0.415526891   0.125102427
N        0.137237588   0.084788190   0.874917790
N        0.362582324   0.915808218   0.374965774
O        0.011538446   0.571684405   0.517945329
O        0.886077798   0.706863760   0.730482948
O        0.488590167   0.428434972   0.017841859
O        0.613839058   0.293674788   0.230544845
O        0.988263220   0.071623110   0.982106582
O        0.113847558   0.206923974   0.769642531
O        0.511367099   0.928455532   0.482264108
O        0.386217390   0.794280924   0.269338852
H        0.581511162   0.426305028   0.741776888
H        0.493202726   0.530975833   0.562435943
H        0.687626447   0.308545899   0.567368367
H        0.918695998   0.573974149   0.241648189
H        0.006690855   0.469417629   0.062168831
H        0.812310014   0.691838660   0.067345434
H        0.418487291   0.926326230   0.758258932
H        0.506621504   0.030851373   0.937719820
H        0.312178407   0.808547042   0.932577592
H        0.081394077   0.074036556   0.258426476
H        0.993197290   0.969487754   0.437952598
H        0.187481268   0.191979391   0.432790126
  new positions in cart coord (alat unit)
C        0.659554756   0.570892252   1.069102675
C        0.887973481   0.698885457   0.213680832
C        0.372037870   1.205512593   1.496644879
C        0.143667533   0.064393833   0.641739318
N        0.889963862   0.742356571   1.069331128
N        0.657587634   0.527447363   0.214010556
N        0.141650657   0.107642927   1.496470727
N        0.374097881   1.162480843   0.641373124
O        0.011941320   0.725673499   0.885905096
O        0.914208242   0.897265494   1.249471627
O        0.504073087   0.543830131   0.030545124
O        0.633306713   0.372777587   0.394356859
O        1.019651240   0.090933004   1.679844874
O        0.117511499   0.262672858   1.316408236
O        0.527605186   1.178536606   0.824903535
O        0.398474299   1.008218975   0.460707603
H        0.599991876   0.541141207   1.268770971
H        0.508871768   0.674000678   0.962023026
H        0.709457046   0.391660910   0.970464849
H        0.947824233   0.728573103   0.413365937
H        0.006906702   0.595852679   0.106341184
H        0.838054092   0.878180024   0.115234723
H        0.431802571   1.175839569   1.296962120
H        0.522744207   0.039179466   1.603903352
H        0.322138036   1.026341235   1.595111004
H        0.083992189   0.093982879   0.442018559
H        1.024700130   1.230618972   0.749135147
H        0.193453695   0.243696078   0.740257451

     Ekin =     0.00041174 Ryd   T =   17.1 K  Etot =  -393.60498889

     second order charge density extrapolation
  NEW K-POINTS
   0.2423153   0.1969510   0.1461515   0.5000000
   0.2423280   0.1969545  -0.1461771   0.5000000
   0.2423148  -0.1969539   0.1461562   0.5000000
   0.2423275  -0.1969504  -0.1461723   0.5000000

     extrapolated charge   96.07191, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2187.19 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.56E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2189.56 secs

     total energy              =  -393.60521861 ryd
     estimated scf accuracy    <     0.00015561 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.62E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2191.90 secs

     total energy              =  -393.60542229 ryd
     estimated scf accuracy    <     0.00048985 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.62E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2193.55 secs

     total energy              =  -393.60544761 ryd
     estimated scf accuracy    <     0.00006306 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.57E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2194.78 secs

     total energy              =  -393.60543895 ryd
     estimated scf accuracy    <     0.00002548 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.65E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2196.60 secs

     total energy              =  -393.60544337 ryd
     estimated scf accuracy    <     0.00000114 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2198.08 secs

     total energy              =  -393.60544331 ryd
     estimated scf accuracy    <     0.00000038 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.95E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2199.78 secs

     total energy              =  -393.60544337 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.65E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2202.25 secs

     total energy              =  -393.60544339 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.65E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2203.75 secs

     total energy              =  -393.60544337 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.65E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is   2205.44 secs

     total energy              =  -393.60544338 ryd
     estimated scf accuracy    <        2.1E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.22E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2207.08 secs

     total energy              =  -393.60544338 ryd
     estimated scf accuracy    <        9.8E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2208.53 secs

     total energy              =  -393.60544338 ryd
     estimated scf accuracy    <        3.2E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.29E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2210.12 secs

     total energy              =  -393.60544338 ryd
     estimated scf accuracy    <        3.6E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.72E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2211.97 secs

     End of self-consistent calculation

!    total energy              =  -393.60544338 ryd
     estimated scf accuracy    <        8.0E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00170419    0.00104873   -0.00040446
     atom   2 type  1   force =    -0.00113078   -0.00098849    0.00020324
     atom   3 type  1   force =    -0.00105541    0.00173834    0.00002081
     atom   4 type  1   force =     0.00080544   -0.00096756    0.00034385
     atom   5 type  3   force =     0.00104965   -0.00064079   -0.00035268
     atom   6 type  3   force =    -0.00062457    0.00053244    0.00010107
     atom   7 type  3   force =    -0.00076864   -0.00047733    0.00004046
     atom   8 type  3   force =     0.00092408    0.00038825   -0.00000787
     atom   9 type  4   force =    -0.00101950   -0.00005929    0.00039600
     atom  10 type  4   force =     0.00044344   -0.00100484    0.00023024
     atom  11 type  4   force =     0.00060213   -0.00001734    0.00001478
     atom  12 type  4   force =    -0.00045649    0.00104881    0.00027449
     atom  13 type  4   force =     0.00097436   -0.00007718   -0.00023090
     atom  14 type  4   force =    -0.00045350   -0.00098898   -0.00025694
     atom  15 type  4   force =    -0.00087175    0.00005181   -0.00014755
     atom  16 type  4   force =     0.00054590    0.00089142   -0.00031826
     atom  17 type  2   force =     0.00028930    0.00017403    0.00020111
     atom  18 type  2   force =     0.00023002    0.00040711    0.00005588
     atom  19 type  2   force =    -0.00021251    0.00088114    0.00028940
     atom  20 type  2   force =    -0.00053364   -0.00035702   -0.00032481
     atom  21 type  2   force =    -0.00038873   -0.00039294    0.00011804
     atom  22 type  2   force =     0.00011780   -0.00075475    0.00015201
     atom  23 type  2   force =    -0.00051488    0.00030949    0.00015083
     atom  24 type  2   force =    -0.00054873    0.00026956   -0.00026592
     atom  25 type  2   force =    -0.00001523    0.00011335    0.00011034
     atom  26 type  2   force =     0.00029951   -0.00021535    0.00025961
     atom  27 type  2   force =     0.00075394   -0.00017726   -0.00045174
     atom  28 type  2   force =    -0.00014539   -0.00073537   -0.00020103

     Total force =     0.005485     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.50
   0.00000388  -0.00000043   0.00000024          0.57     -0.06      0.03
  -0.00000043   0.00001695  -0.00000033         -0.06      2.49     -0.05
   0.00000024  -0.00000033   0.00000985          0.03     -0.05      1.45


     Entering Dynamics;  it =    66   time =  0.09438 pico-seconds

  new lattice vectors (alat unit) :
   1.032073323  -0.000002130   0.000045516
  -0.000002563   1.269678691   0.000014758
   0.000074801   0.000020157   1.710605615
  new unit-cell volume =   2106.2072 (a.u.)^3
  new positions in cryst coord
C        0.639363978   0.449800249   0.625021818
C        0.860632911   0.550545706   0.124909596
C        0.360501481   0.949764973   0.875006437
C        0.139322358   0.050631731   0.375218336
N        0.862634494   0.584802153   0.625154374
N        0.637361972   0.415540806   0.125104440
N        0.137203746   0.084770899   0.874918776
N        0.362638653   0.915827647   0.374965295
O        0.011499615   0.571682565   0.517954353
O        0.886149698   0.706730210   0.730505785
O        0.488656893   0.428433328   0.017842843
O        0.613770813   0.293803911   0.230569925
O        0.988317041   0.071619627   0.982098908
O        0.113780698   0.206804425   0.769619414
O        0.511317865   0.928457903   0.482259211
O        0.386313005   0.794408451   0.269304748
H        0.581674795   0.426385462   0.741850062
H        0.493302780   0.531128233   0.562449007
H        0.687591454   0.308665687   0.567396887
H        0.918572137   0.573907178   0.241598832
H        0.006506463   0.469264464   0.062202009
H        0.812331151   0.691727707   0.067361340
H        0.418325472   0.926404895   0.758288563
H        0.506491900   0.030909294   0.937682685
H        0.312161566   0.808641029   0.932647833
H        0.081522056   0.073961215   0.258496778
H        0.993341503   0.969467320   0.437900068
H        0.187468340   0.191928911   0.432778603
  new positions in cart coord (alat unit)
C        0.659916105   0.571113028   1.069201571
C        0.888244201   0.699016835   0.213718353
C        0.372126978   1.205913217   1.496821349
C        0.143818826   0.064293296   0.641857682
N        0.890347312   0.742521596   1.069440476
N        0.657812581   0.527604471   0.214039500
N        0.141669553   0.107649147   1.496648467
N        0.374295380   1.162813634   0.641447759
O        0.011905724   0.725863587   0.886024584
O        0.914624295   0.897333125   1.249658060
O        0.504329980   0.543971986   0.030550632
O        0.633472976   0.373039905   0.394446481
O        1.020088930   0.090951605   1.680029947
O        0.117487061   0.262590443   1.316523521
O        0.527751221   1.178851847   0.824992289
O        0.398721455   1.008648088   0.460703522
H        0.600385437   0.541386249   1.269045650
H        0.509165350   0.674372486   0.962158721
H        0.709686447   0.391916217   0.970628152
H        0.948050398   0.728680627   0.413330598
H        0.006718597   0.595816330   0.106410327
H        0.838388576   0.878271557   0.115275868
H        0.431796906   1.176250947   1.297165385
H        0.522806838   0.039262693   1.604028774
H        0.322241315   1.026732418   1.595418761
H        0.084155885   0.093912016   0.442190842
H        1.025231537   1.230918708   0.749133834
H        0.193512952   0.243696373   0.740324873

     Ekin =     0.00044079 Ryd   T =   16.8 K  Etot =  -393.60500259

     second order charge density extrapolation
  NEW K-POINTS
   0.2422248   0.1968990   0.1461342   0.5000000
   0.2422377   0.1969024  -0.1461600   0.5000000
   0.2422240  -0.1969014   0.1461388   0.5000000
   0.2422369  -0.1968980  -0.1461553   0.5000000

     extrapolated charge   96.07378, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2217.39 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.60E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2219.75 secs

     total energy              =  -393.60525561 ryd
     estimated scf accuracy    <     0.00015877 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.65E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2222.10 secs

     total energy              =  -393.60546643 ryd
     estimated scf accuracy    <     0.00051357 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.65E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2223.77 secs

     total energy              =  -393.60549380 ryd
     estimated scf accuracy    <     0.00006706 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.99E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2225.01 secs

     total energy              =  -393.60548173 ryd
     estimated scf accuracy    <     0.00002986 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.11E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2226.83 secs

     total energy              =  -393.60548775 ryd
     estimated scf accuracy    <     0.00000056 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.88E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2228.81 secs

     total energy              =  -393.60548797 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2230.58 secs

     total energy              =  -393.60548796 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.94E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2232.29 secs

     total energy              =  -393.60548797 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.94E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2233.91 secs

     total energy              =  -393.60548797 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2235.50 secs

     total energy              =  -393.60548797 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.29E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2236.95 secs

     total energy              =  -393.60548797 ryd
     estimated scf accuracy    <        4.1E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.24E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2238.42 secs

     total energy              =  -393.60548797 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.24E-13,  avg # of iterations =  3.2

     total cpu time spent up to now is   2240.20 secs

     total energy              =  -393.60548797 ryd
     estimated scf accuracy    <        4.7E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.87E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2241.93 secs

     End of self-consistent calculation

!    total energy              =  -393.60548797 ryd
     estimated scf accuracy    <        5.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00077453    0.00173789    0.00059954
     atom   2 type  1   force =    -0.00121345   -0.00154816   -0.00023484
     atom   3 type  1   force =    -0.00152052    0.00138361    0.00050210
     atom   4 type  1   force =     0.00114626   -0.00034481    0.00030948
     atom   5 type  3   force =     0.00087520   -0.00070095   -0.00009974
     atom   6 type  3   force =    -0.00061821    0.00079430    0.00009960
     atom   7 type  3   force =    -0.00055049   -0.00054473   -0.00003514
     atom   8 type  3   force =     0.00070505    0.00037767   -0.00010687
     atom   9 type  4   force =    -0.00075957   -0.00005778    0.00010032
     atom  10 type  4   force =     0.00042614   -0.00093196    0.00024831
     atom  11 type  4   force =     0.00057110   -0.00004099   -0.00002762
     atom  12 type  4   force =    -0.00042554    0.00089975    0.00038791
     atom  13 type  4   force =     0.00084324   -0.00007193   -0.00009319
     atom  14 type  4   force =    -0.00043997   -0.00092841   -0.00031257
     atom  15 type  4   force =    -0.00064702    0.00002989    0.00001668
     atom  16 type  4   force =     0.00050518    0.00088121   -0.00030312
     atom  17 type  2   force =     0.00050414    0.00029587   -0.00077832
     atom  18 type  2   force =     0.00067969    0.00003712    0.00038718
     atom  19 type  2   force =    -0.00005173    0.00040802   -0.00004032
     atom  20 type  2   force =    -0.00035945   -0.00027744    0.00021212
     atom  21 type  2   force =    -0.00038139   -0.00023756    0.00013999
     atom  22 type  2   force =     0.00006275   -0.00049217   -0.00004882
     atom  23 type  2   force =    -0.00038125    0.00018603   -0.00015969
     atom  24 type  2   force =    -0.00039672    0.00040930   -0.00016488
     atom  25 type  2   force =     0.00011670    0.00043755   -0.00015557
     atom  26 type  2   force =     0.00022807   -0.00019198   -0.00011010
     atom  27 type  2   force =     0.00045321   -0.00050251   -0.00009326
     atom  28 type  2   force =    -0.00014595   -0.00100681   -0.00023921

     Total force =     0.005380     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.58
   0.00000434  -0.00000020   0.00000014          0.64     -0.03      0.02
  -0.00000020   0.00001724  -0.00000004         -0.03      2.54     -0.01
   0.00000014  -0.00000004   0.00001075          0.02     -0.01      1.58


     Entering Dynamics;  it =    67   time =  0.09583 pico-seconds

  new lattice vectors (alat unit) :
   1.032463945  -0.000003123   0.000046305
  -0.000003758   1.270031555   0.000014490
   0.000076097   0.000019791   1.710814103
  new unit-cell volume =   2107.8468 (a.u.)^3
  new positions in cryst coord
C        0.639404732   0.449878496   0.625042560
C        0.860577487   0.550487589   0.124902740
C        0.360426682   0.949819399   0.875021658
C        0.139451731   0.050601358   0.375239384
N        0.862685796   0.584768470   0.625151006
N        0.637341978   0.415561984   0.125106389
N        0.137172542   0.084745436   0.874917502
N        0.362696258   0.915852928   0.374959885
O        0.011454928   0.571679778   0.517957757
O        0.886225909   0.706594022   0.730533008
O        0.488726609   0.428429200   0.017840744
O        0.613698515   0.293928624   0.230610423
O        0.988376687   0.071615476   0.982094994
O        0.113710508   0.206683483   0.769588859
O        0.511264942   0.928459882   0.482260165
O        0.386406957   0.794542737   0.269270164
H        0.581728268   0.426410931   0.741793796
H        0.493460427   0.531129855   0.562503980
H        0.687570044   0.308813991   0.567382276
H        0.918469530   0.573842003   0.241641760
H        0.006257377   0.469140412   0.062257588
H        0.812353771   0.691581076   0.067348295
H        0.418156984   0.926470991   0.758242220
H        0.506353552   0.031029417   0.937648297
H        0.312188908   0.808721907   0.932624948
H        0.081618911   0.073894344   0.258464412
H        0.993463968   0.969347992   0.437887746
H        0.187445599   0.191797805   0.432755734
  new positions in cart coord (alat unit)
C        0.660208206   0.571370260   1.069367752
C        0.888522664   0.699136393   0.213733194
C        0.372190571   1.206316800   1.497029846
C        0.144007249   0.064272313   0.641972021
N        0.890737355   0.742684088   1.069565578
N        0.658040571   0.527777318   0.214069308
N        0.141691964   0.107646265   1.496828782
N        0.374495901   1.163168406   0.641516726
O        0.011864067   0.726061573   0.886138250
O        0.915049235   0.897408394   1.249857448
O        0.504592350   0.544117429   0.030551035
O        0.633638034   0.373301275   0.394564241
O        1.020537759   0.090970264   1.680228770
O        0.117459787   0.262509422   1.316631733
O        0.527895828   1.179181295   0.825094619
O        0.398968756   1.009098470   0.460700600
H        0.600668309   0.541568201   1.269104403
H        0.509520908   0.674561266   0.962370288
H        0.709933296   0.392212595   0.970721912
H        0.948302906   0.728799365   0.413454976
H        0.006463490   0.595824340   0.106518248
H        0.838728506   0.878328585   0.115268051
H        0.431786228   1.176661094   1.297244271
H        0.522863022   0.039425314   1.604165826
H        0.322391722   1.027119824   1.595574088
H        0.084287974   0.093853009   0.442189412
H        1.025745407   1.231108101   0.749204580
H        0.193563034   0.243597244   0.740376071

     Ekin =     0.00047536 Ryd   T =   16.6 K  Etot =  -393.60501261

     second order charge density extrapolation
  NEW K-POINTS
   0.2421332   0.1968446   0.1461162   0.5000000
   0.2421464   0.1968479  -0.1461423   0.5000000
   0.2421321  -0.1968465   0.1461208   0.5000000
   0.2421452  -0.1968431  -0.1461378   0.5000000

     extrapolated charge   96.07572, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2247.35 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.74E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2249.71 secs

     total energy              =  -393.60528360 ryd
     estimated scf accuracy    <     0.00017224 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.79E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2252.08 secs

     total energy              =  -393.60550911 ryd
     estimated scf accuracy    <     0.00054818 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.79E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2253.73 secs

     total energy              =  -393.60553721 ryd
     estimated scf accuracy    <     0.00007060 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.35E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2254.95 secs

     total energy              =  -393.60552645 ryd
     estimated scf accuracy    <     0.00002799 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.92E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2256.78 secs

     total energy              =  -393.60553269 ryd
     estimated scf accuracy    <     0.00000049 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.14E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2258.78 secs

     total energy              =  -393.60553284 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2260.88 secs

     total energy              =  -393.60553283 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2262.68 secs

     total energy              =  -393.60553285 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.41E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2264.35 secs

     total energy              =  -393.60553285 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.25E-11,  avg # of iterations =  2.2

     total cpu time spent up to now is   2265.88 secs

     total energy              =  -393.60553285 ryd
     estimated scf accuracy    <        3.0E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.14E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is   2267.45 secs

     total energy              =  -393.60553285 ryd
     estimated scf accuracy    <        6.2E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.48E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is   2268.97 secs

     total energy              =  -393.60553285 ryd
     estimated scf accuracy    <        1.8E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.87E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2270.55 secs

     total energy              =  -393.60553285 ryd
     estimated scf accuracy    <        8.8E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.15E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   2272.33 secs

     End of self-consistent calculation

!    total energy              =  -393.60553285 ryd
     estimated scf accuracy    <        6.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00140798    0.00142317    0.00015012
     atom   2 type  1   force =    -0.00143741   -0.00164646    0.00080155
     atom   3 type  1   force =    -0.00126447    0.00155863   -0.00033731
     atom   4 type  1   force =     0.00020640   -0.00131707   -0.00067393
     atom   5 type  3   force =     0.00053237   -0.00063758    0.00021202
     atom   6 type  3   force =    -0.00069932    0.00075623    0.00029355
     atom   7 type  3   force =    -0.00050676   -0.00053910   -0.00014037
     atom   8 type  3   force =     0.00058507    0.00052086   -0.00015565
     atom   9 type  4   force =    -0.00067380   -0.00010734   -0.00002345
     atom  10 type  4   force =     0.00045444   -0.00091415    0.00023838
     atom  11 type  4   force =     0.00056700   -0.00006813    0.00000061
     atom  12 type  4   force =    -0.00036351    0.00100801    0.00020692
     atom  13 type  4   force =     0.00072708   -0.00004386   -0.00001358
     atom  14 type  4   force =    -0.00038183   -0.00099371   -0.00021081
     atom  15 type  4   force =    -0.00047848   -0.00002457    0.00011135
     atom  16 type  4   force =     0.00044852    0.00085306   -0.00027809
     atom  17 type  2   force =     0.00043922    0.00027194   -0.00019396
     atom  18 type  2   force =     0.00027162    0.00044146    0.00006622
     atom  19 type  2   force =    -0.00003589    0.00028797   -0.00004649
     atom  20 type  2   force =    -0.00049957   -0.00032538   -0.00041063
     atom  21 type  2   force =     0.00012159   -0.00044542   -0.00015106
     atom  22 type  2   force =     0.00000068   -0.00015812   -0.00021509
     atom  23 type  2   force =    -0.00047506    0.00026503    0.00048479
     atom  24 type  2   force =    -0.00043299    0.00030799   -0.00020051
     atom  25 type  2   force =     0.00005887    0.00030226    0.00000963
     atom  26 type  2   force =     0.00045487   -0.00025989    0.00063116
     atom  27 type  2   force =     0.00087304   -0.00018922   -0.00034069
     atom  28 type  2   force =     0.00010038   -0.00032660    0.00018532

     Total force =     0.005397     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.60
   0.00000471  -0.00000075   0.00000011          0.69     -0.11      0.02
  -0.00000075   0.00001820   0.00000027         -0.11      2.68      0.04
   0.00000011   0.00000027   0.00000973          0.02      0.04      1.43


     Entering Dynamics;  it =    68   time =  0.09728 pico-seconds

  new lattice vectors (alat unit) :
   1.032859970  -0.000004832   0.000047174
  -0.000005814   1.270401281   0.000014720
   0.000077525   0.000020106   1.711029255
  new unit-cell volume =   2109.5344 (a.u.)^3
  new positions in cryst coord
C        0.639486574   0.449944552   0.625047376
C        0.860516154   0.550430618   0.124924217
C        0.360358923   0.949888027   0.875009917
C        0.139456251   0.050568370   0.375226413
N        0.862727073   0.584727733   0.625161361
N        0.637315984   0.415584724   0.125113106
N        0.137139634   0.084716879   0.874911885
N        0.362747016   0.915890124   0.374951603
O        0.011407011   0.571673485   0.517956656
O        0.886310433   0.706455281   0.730560120
O        0.488799320   0.428422016   0.017840818
O        0.613637575   0.294067765   0.230631529
O        0.988440917   0.071612348   0.982094321
O        0.113648716   0.206551362   0.769568035
O        0.511211864   0.928457559   0.482267806
O        0.386497631   0.794684159   0.269235603
H        0.581845419   0.426470131   0.741768000
H        0.493528386   0.531234176   0.562511832
H        0.687544020   0.308984037   0.567361594
H        0.918378466   0.573794343   0.241591536
H        0.006287914   0.469072172   0.062238196
H        0.812353050   0.691513241   0.067273239
H        0.418057749   0.926516394   0.758308897
H        0.506154152   0.031143022   0.937592275
H        0.312213458   0.808826725   0.932629114
H        0.081681379   0.073866140   0.258520988
H        0.993684369   0.969314615   0.437834960
H        0.187489453   0.191701796   0.432804249
  new positions in cart coord (alat unit)
C        0.660545925   0.571619612   1.069511136
C        0.888799174   0.699266115   0.213797686
C        0.372262619   1.206754818   1.497198548
C        0.144067574   0.064248993   0.642030692
N        0.891121325   0.742847262   1.069718683
N        0.658265451   0.527958802   0.214108367
N        0.141713374   0.107641359   1.497007547
N        0.374690615   1.163553773   0.641583756
O        0.011818676   0.726265086   0.886247945
O        0.915487097   0.897492099   1.250061947
O        0.504860143   0.544265874   0.030555526
O        0.633817858   0.373585737   0.394650570
O        1.020996777   0.090991387   1.680439798
O        0.117441669   0.262418038   1.316761824
O        0.528042261   1.179520899   0.825212109
O        0.399214184   1.009571319   0.460699924
H        0.601019869   0.541800302   1.269220473
H        0.509786234   0.674889502   0.962505303
H        0.710178885   0.392541801   0.970809268
H        0.948571748   0.728949488   0.413421956
H        0.006496632   0.595911109   0.106498576
H        0.839048142   0.878496734   0.115154981
H        0.431848516   1.177060840   1.297522067
H        0.522858869   0.039580539   1.604272148
H        0.322540382   1.027551751   1.595782332
H        0.084385039   0.093844443   0.442341915
H        1.026365115   1.231422530   0.749209570
H        0.193682789   0.243546003   0.740552398

     Ekin =     0.00049835 Ryd   T =   16.4 K  Etot =  -393.60503449

     second order charge density extrapolation
  NEW K-POINTS
   0.2420406   0.1967876   0.1460976   0.5000000
   0.2420540   0.1967910  -0.1461242   0.5000000
   0.2420388  -0.1967888   0.1461022   0.5000000
   0.2420521  -0.1967854  -0.1461195   0.5000000

     extrapolated charge   96.07798, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2278.05 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.88E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2280.44 secs

     total energy              =  -393.60530949 ryd
     estimated scf accuracy    <     0.00018754 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.95E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2282.79 secs

     total energy              =  -393.60555061 ryd
     estimated scf accuracy    <     0.00058162 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.95E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2284.44 secs

     total energy              =  -393.60558046 ryd
     estimated scf accuracy    <     0.00007349 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.66E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2285.66 secs

     total energy              =  -393.60557104 ryd
     estimated scf accuracy    <     0.00002753 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.87E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2287.48 secs

     total energy              =  -393.60557664 ryd
     estimated scf accuracy    <     0.00000080 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.38E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2289.23 secs

     total energy              =  -393.60557674 ryd
     estimated scf accuracy    <     0.00000017 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.75E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2291.03 secs

     total energy              =  -393.60557673 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.01E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2292.88 secs

     total energy              =  -393.60557675 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.70E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2294.56 secs

     total energy              =  -393.60557674 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.45E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2296.09 secs

     total energy              =  -393.60557675 ryd
     estimated scf accuracy    <        3.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.76E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2297.65 secs

     total energy              =  -393.60557675 ryd
     estimated scf accuracy    <        8.9E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.23E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2299.03 secs

     total energy              =  -393.60557675 ryd
     estimated scf accuracy    <        2.8E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2300.78 secs

     total energy              =  -393.60557675 ryd
     estimated scf accuracy    <        3.1E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.22E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   2302.67 secs

     End of self-consistent calculation

!    total energy              =  -393.60557675 ryd
     estimated scf accuracy    <        7.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00092391    0.00199851   -0.00018339
     atom   2 type  1   force =    -0.00100788   -0.00160818   -0.00079693
     atom   3 type  1   force =    -0.00161125    0.00145639    0.00023647
     atom   4 type  1   force =     0.00138550   -0.00096270   -0.00015776
     atom   5 type  3   force =     0.00053144   -0.00059101    0.00008200
     atom   6 type  3   force =    -0.00044746    0.00095687    0.00014560
     atom   7 type  3   force =    -0.00043874   -0.00067463   -0.00012306
     atom   8 type  3   force =     0.00035483    0.00059513   -0.00018930
     atom   9 type  4   force =    -0.00071329   -0.00012156    0.00004953
     atom  10 type  4   force =     0.00042624   -0.00087395    0.00030856
     atom  11 type  4   force =     0.00051843   -0.00004802   -0.00004694
     atom  12 type  4   force =    -0.00039446    0.00078785    0.00045034
     atom  13 type  4   force =     0.00068807   -0.00004762    0.00001107
     atom  14 type  4   force =    -0.00039870   -0.00085288   -0.00034866
     atom  15 type  4   force =    -0.00057268    0.00000226   -0.00001491
     atom  16 type  4   force =     0.00041256    0.00087440   -0.00023989
     atom  17 type  2   force =     0.00039262    0.00023140   -0.00001958
     atom  18 type  2   force =     0.00072508    0.00020546    0.00037376
     atom  19 type  2   force =     0.00006804   -0.00010173   -0.00022152
     atom  20 type  2   force =    -0.00037150   -0.00022388    0.00016442
     atom  21 type  2   force =    -0.00071012   -0.00001251    0.00041344
     atom  22 type  2   force =     0.00015665   -0.00070443    0.00017640
     atom  23 type  2   force =    -0.00032622    0.00020658   -0.00017654
     atom  24 type  2   force =    -0.00020667    0.00040324   -0.00002524
     atom  25 type  2   force =     0.00007375    0.00034100    0.00003240
     atom  26 type  2   force =     0.00032178   -0.00014727    0.00002422
     atom  27 type  2   force =     0.00027485   -0.00057140    0.00008115
     atom  28 type  2   force =    -0.00005476   -0.00051731   -0.00000563

     Total force =     0.005392     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.63
   0.00000376   0.00000024  -0.00000007          0.55      0.04     -0.01
   0.00000024   0.00001809   0.00000012          0.04      2.66      0.02
  -0.00000007   0.00000012   0.00001135         -0.01      0.02      1.67


     Entering Dynamics;  it =    69   time =  0.09874 pico-seconds

  new lattice vectors (alat unit) :
   1.033260317  -0.000004413   0.000046823
  -0.000005309   1.270787784   0.000014803
   0.000076948   0.000020219   1.711252179
  new unit-cell volume =   2111.2692 (a.u.)^3
  new positions in cryst coord
C        0.639537681   0.450036741   0.625040835
C        0.860474257   0.550375401   0.124902480
C        0.360268879   0.949953724   0.875018380
C        0.139491803   0.050549642   0.375224512
N        0.862774827   0.584684537   0.625165720
N        0.637297520   0.415617659   0.125116702
N        0.137110808   0.084680470   0.874906976
N        0.362781817   0.915938468   0.374940130
O        0.011355212   0.571666282   0.517958895
O        0.886393900   0.706315219   0.730597377
O        0.488874706   0.428416358   0.017836585
O        0.613565153   0.294184949   0.230682421
O        0.988509215   0.071608486   0.982095008
O        0.113577192   0.206427001   0.769529610
O        0.511155737   0.928457783   0.482266808
O        0.386583902   0.794834157   0.269204773
H        0.582003671   0.426545830   0.741764922
H        0.493681721   0.531264598   0.562560299
H        0.687549003   0.308974864   0.567353417
H        0.918288019   0.573750327   0.241621956
H        0.006240063   0.469077378   0.062255788
H        0.812378952   0.691420633   0.067292985
H        0.417986360   0.926553650   0.758278236
H        0.506038115   0.031335272   0.937585179
H        0.312248295   0.808957337   0.932638527
H        0.081783619   0.073828769   0.258519767
H        0.993751422   0.969179076   0.437852883
H        0.187470088   0.191570924   0.432801307
  new positions in cart coord (alat unit)
C        0.660854614   0.571911008   1.069639097
C        0.889100593   0.699409065   0.213788078
C        0.372313824   1.207205691   1.497408042
C        0.144159950   0.064244839   0.642111043
N        0.891515992   0.743018801   1.069865254
N        0.658501658   0.528161562   0.214142221
N        0.141738030   0.107627992   1.497194142
N        0.374872043   1.163969397   0.641647660
O        0.011769710   0.726476951   0.886367283
O        0.915928110   0.897587613   1.250288313
O        0.505133932   0.544424478   0.030552127
O        0.633988713   0.373848596   0.394788879
O        1.021462535   0.091014685   1.680659568
O        0.117412924   0.262339969   1.316867597
O        0.528189119   1.179880305   0.825317804
O        0.399458300   1.010069274   0.460707121
H        0.601416110   0.542061660   1.269380404
H        0.510142199   0.675133757   0.962713517
H        0.710459117   0.392649920   0.970921538
H        0.948846115   0.729115740   0.413527589
H        0.006449909   0.596099033   0.106542588
H        0.839400440   0.878646670   0.115203540
H        0.431942147   1.177466548   1.297638570
H        0.522941082   0.039837205   1.604468838
H        0.322701242   1.028030581   1.596006308
H        0.084523268   0.093825564   0.442397436
H        1.026832456   1.231625399   0.749337577
H        0.193737689   0.243453913   0.740643794

     Ekin =     0.00051211 Ryd   T =   16.1 K  Etot =  -393.60506464

     second order charge density extrapolation
  NEW K-POINTS
   0.2419468   0.1967277   0.1460786   0.5000000
   0.2419600   0.1967311  -0.1461051   0.5000000
   0.2419451  -0.1967291   0.1460833   0.5000000
   0.2419584  -0.1967256  -0.1461004   0.5000000

     extrapolated charge   96.08008, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2308.09 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.05E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2310.46 secs

     total energy              =  -393.60533365 ryd
     estimated scf accuracy    <     0.00020146 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2312.80 secs

     total energy              =  -393.60559174 ryd
     estimated scf accuracy    <     0.00061264 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2314.45 secs

     total energy              =  -393.60562227 ryd
     estimated scf accuracy    <     0.00007719 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.04E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2315.70 secs

     total energy              =  -393.60561518 ryd
     estimated scf accuracy    <     0.00002697 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.81E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2317.52 secs

     total energy              =  -393.60561979 ryd
     estimated scf accuracy    <     0.00000209 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   2318.75 secs

     total energy              =  -393.60561938 ryd
     estimated scf accuracy    <     0.00000181 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2320.12 secs

     total energy              =  -393.60561902 ryd
     estimated scf accuracy    <     0.00000068 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.13E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2321.86 secs

     total energy              =  -393.60561928 ryd
     estimated scf accuracy    <     0.00000014 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.50E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2323.21 secs

     total energy              =  -393.60561924 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2324.67 secs

     total energy              =  -393.60561925 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.99E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is   2326.15 secs

     total energy              =  -393.60561925 ryd
     estimated scf accuracy    <        6.9E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.22E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is   2327.54 secs

     total energy              =  -393.60561925 ryd
     estimated scf accuracy    <        2.3E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.37E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2329.05 secs

     total energy              =  -393.60561925 ryd
     estimated scf accuracy    <        6.2E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.42E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2330.79 secs

     total energy              =  -393.60561925 ryd
     estimated scf accuracy    <        2.0E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.08E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2332.51 secs

     total energy              =  -393.60561925 ryd
     estimated scf accuracy    <        1.6E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.66E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2334.52 secs

     End of self-consistent calculation

!    total energy              =  -393.60561925 ryd
     estimated scf accuracy    <        7.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00160454    0.00069416   -0.00018982
     atom   2 type  1   force =    -0.00086277   -0.00160699    0.00013792
     atom   3 type  1   force =    -0.00079758    0.00192625   -0.00023042
     atom   4 type  1   force =     0.00094511   -0.00194635   -0.00001340
     atom   5 type  3   force =     0.00039575   -0.00040964    0.00017601
     atom   6 type  3   force =    -0.00039011    0.00061209    0.00039250
     atom   7 type  3   force =    -0.00050597   -0.00050487   -0.00036893
     atom   8 type  3   force =     0.00027247    0.00064470   -0.00013018
     atom   9 type  4   force =    -0.00063666   -0.00012668    0.00003300
     atom  10 type  4   force =     0.00039844   -0.00099861    0.00018000
     atom  11 type  4   force =     0.00053358   -0.00005206    0.00005788
     atom  12 type  4   force =    -0.00028093    0.00119140   -0.00000621
     atom  13 type  4   force =     0.00064566   -0.00002710    0.00000050
     atom  14 type  4   force =    -0.00033639   -0.00103293   -0.00011407
     atom  15 type  4   force =    -0.00062932    0.00004247   -0.00006549
     atom  16 type  4   force =     0.00032621    0.00088156   -0.00026588
     atom  17 type  2   force =     0.00035762    0.00025259   -0.00007842
     atom  18 type  2   force =     0.00034667    0.00052788    0.00005298
     atom  19 type  2   force =    -0.00017039    0.00079189    0.00020385
     atom  20 type  2   force =    -0.00052876   -0.00032537   -0.00048310
     atom  21 type  2   force =    -0.00073832   -0.00012375    0.00036995
     atom  22 type  2   force =     0.00007022   -0.00052725    0.00003636
     atom  23 type  2   force =    -0.00051893    0.00032489    0.00048197
     atom  24 type  2   force =    -0.00066419    0.00000145   -0.00036563
     atom  25 type  2   force =     0.00001113    0.00012362    0.00020656
     atom  26 type  2   force =     0.00028735   -0.00014371    0.00010155
     atom  27 type  2   force =     0.00083920   -0.00012325   -0.00036307
     atom  28 type  2   force =     0.00002635   -0.00006639    0.00024357

     Total force =     0.005408     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.42
   0.00000275  -0.00000024   0.00000030          0.40     -0.03      0.04
  -0.00000024   0.00001725  -0.00000007         -0.03      2.54     -0.01
   0.00000030  -0.00000007   0.00000892          0.04     -0.01      1.31


     Entering Dynamics;  it =    70   time =  0.10019 pico-seconds

  new lattice vectors (alat unit) :
   1.033663836  -0.000004636   0.000047052
  -0.000005578   1.271190304   0.000014774
   0.000077325   0.000020179   1.711481221
  new unit-cell volume =   2113.0455 (a.u.)^3
  new positions in cryst coord
C        0.639635767   0.450069149   0.625033877
C        0.860431362   0.550310047   0.124907464
C        0.360223359   0.950046528   0.875009756
C        0.139514235   0.050509879   0.375224433
N        0.862824099   0.584643022   0.625179225
N        0.637275155   0.415645931   0.125130570
N        0.137075887   0.084652405   0.874891375
N        0.362810476   0.915994175   0.374931800
O        0.011299809   0.571657271   0.517960633
O        0.886468142   0.706162315   0.730617810
O        0.488951561   0.428410232   0.017841801
O        0.613528607   0.294314423   0.230681334
O        0.988581477   0.071606047   0.982095031
O        0.113522556   0.206288569   0.769518522
O        0.511096503   0.928461099   0.482263021
O        0.386654704   0.794991937   0.269168940
H        0.582183095   0.426649609   0.741740421
H        0.493775057   0.531392389   0.562566341
H        0.687535015   0.309024906   0.567364884
H        0.918205274   0.573708847   0.241571309
H        0.006120539   0.469059665   0.062291413
H        0.812400294   0.691283874   0.067298732
H        0.417915963   0.926589461   0.758322452
H        0.505880600   0.031329972   0.937531888
H        0.312252671   0.809004033   0.932702239
H        0.081901374   0.073780659   0.258545849
H        0.993897390   0.969168765   0.437812761
H        0.187477377   0.191564877   0.432836890
  new positions in cart coord (alat unit)
C        0.661214180   0.572133186   1.069770488
C        0.889403371   0.699547328   0.213825395
C        0.372412220   1.207705923   1.497593750
C        0.144239552   0.064214593   0.642196881
N        0.891915149   0.743201156   1.070031737
N        0.658735639   0.528364648   0.214194747
N        0.141757565   0.107626336   1.497367858
N        0.375047951   1.164408798   0.641719339
O        0.011717066   0.726695580   0.886488874
O        0.916362616   0.897677322   1.250490804
O        0.505410536   0.544589026   0.030565242
O        0.634198529   0.374131452   0.394839986
O        1.021936463   0.091040148   1.680884774
O        0.117402513   0.262247031   1.317024889
O        0.528334084   1.180258110   0.825421869
O        0.399687363   1.010589682   0.460707524
H        0.601836586   0.542365115   1.269508496
H        0.510437956   0.675509915   0.962852812
H        0.710722228   0.392837726   0.971071260
H        0.949131065   0.729293742   0.413496438
H        0.006328781   0.596265327   0.106617801
H        0.839750152   0.878750950   0.115228954
H        0.432038086   1.177884904   1.297887988
H        0.522982801   0.039842930   1.604592485
H        0.322831903   1.028415457   1.596329010
H        0.084678069   0.093794096   0.442501309
H        1.027384237   1.232002165   0.749369402
H        0.193820985   0.243523280   0.740803860

     Ekin =     0.00053367 Ryd   T =   15.9 K  Etot =  -393.60508558

     second order charge density extrapolation
  NEW K-POINTS
   0.2418524   0.1966654   0.1460591   0.5000000
   0.2418657   0.1966688  -0.1460855   0.5000000
   0.2418506  -0.1966667   0.1460637   0.5000000
   0.2418639  -0.1966633  -0.1460809   0.5000000

     extrapolated charge   96.08176, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2339.96 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.00E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2342.33 secs

     total energy              =  -393.60537215 ryd
     estimated scf accuracy    <     0.00019883 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.07E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2344.66 secs

     total energy              =  -393.60563496 ryd
     estimated scf accuracy    <     0.00063507 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.07E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2346.31 secs

     total energy              =  -393.60566845 ryd
     estimated scf accuracy    <     0.00008255 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.60E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2347.54 secs

     total energy              =  -393.60565606 ryd
     estimated scf accuracy    <     0.00003557 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.71E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2349.34 secs

     total energy              =  -393.60566144 ryd
     estimated scf accuracy    <     0.00000175 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.83E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   2351.44 secs

     total energy              =  -393.60566180 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2353.47 secs

     total energy              =  -393.60566182 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.50E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2355.30 secs

     total energy              =  -393.60566182 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.50E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2356.89 secs

     total energy              =  -393.60566182 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2358.53 secs

     total energy              =  -393.60566182 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2360.28 secs

     total energy              =  -393.60566182 ryd
     estimated scf accuracy    <        5.3E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.48E-13,  avg # of iterations =  2.5

     total cpu time spent up to now is   2361.66 secs

     total energy              =  -393.60566182 ryd
     estimated scf accuracy    <        2.1E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.14E-13,  avg # of iterations =  2.8

     total cpu time spent up to now is   2363.24 secs

     total energy              =  -393.60566182 ryd
     estimated scf accuracy    <        7.1E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.39E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   2365.09 secs

     End of self-consistent calculation

!    total energy              =  -393.60566182 ryd
     estimated scf accuracy    <        8.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00115506    0.00118053   -0.00057254
     atom   2 type  1   force =    -0.00115437   -0.00159440   -0.00006030
     atom   3 type  1   force =    -0.00158829    0.00059010    0.00028728
     atom   4 type  1   force =     0.00171879   -0.00112796    0.00034264
     atom   5 type  3   force =     0.00029965   -0.00066673   -0.00015628
     atom   6 type  3   force =    -0.00015211    0.00086433   -0.00002028
     atom   7 type  3   force =    -0.00027356   -0.00074154    0.00004302
     atom   8 type  3   force =     0.00018242    0.00056499   -0.00013576
     atom   9 type  4   force =    -0.00054665   -0.00010053    0.00001558
     atom  10 type  4   force =     0.00039104   -0.00080611    0.00041949
     atom  11 type  4   force =     0.00047684    0.00001980    0.00001638
     atom  12 type  4   force =    -0.00035254    0.00083276    0.00047726
     atom  13 type  4   force =     0.00061761   -0.00004618   -0.00004299
     atom  14 type  4   force =    -0.00042218   -0.00071934   -0.00051852
     atom  15 type  4   force =    -0.00066551    0.00008646   -0.00010831
     atom  16 type  4   force =     0.00026327    0.00095709   -0.00021103
     atom  17 type  2   force =     0.00023219    0.00015759    0.00011672
     atom  18 type  2   force =     0.00088183    0.00012316    0.00038921
     atom  19 type  2   force =    -0.00014944    0.00082435    0.00015711
     atom  20 type  2   force =    -0.00042907   -0.00028855   -0.00005676
     atom  21 type  2   force =    -0.00057273   -0.00033296    0.00021448
     atom  22 type  2   force =     0.00000895   -0.00031154   -0.00007673
     atom  23 type  2   force =    -0.00047781    0.00029740    0.00014641
     atom  24 type  2   force =    -0.00020100    0.00046126    0.00000947
     atom  25 type  2   force =     0.00022702    0.00095736   -0.00030032
     atom  26 type  2   force =     0.00019241   -0.00007896   -0.00013558
     atom  27 type  2   force =     0.00051608   -0.00037785   -0.00010799
     atom  28 type  2   force =    -0.00017790   -0.00072453   -0.00013166

     Total force =     0.005224     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.48
   0.00000258   0.00000005   0.00000006          0.38      0.01      0.01
   0.00000005   0.00001700  -0.00000030          0.01      2.50     -0.04
   0.00000006  -0.00000030   0.00001060          0.01     -0.04      1.56


     Entering Dynamics;  it =    71   time =  0.10164 pico-seconds

  new lattice vectors (alat unit) :
   1.034070341  -0.000004593   0.000047330
  -0.000005527   1.271608624   0.000014551
   0.000077782   0.000019874   1.711717526
  new unit-cell volume =   2114.8641 (a.u.)^3
  new positions in cryst coord
C        0.639707100   0.450129827   0.625011852
C        0.860369019   0.550240514   0.124905332
C        0.360137268   0.950070406   0.875019513
C        0.139565995   0.050483782   0.375230837
N        0.862849878   0.584595386   0.625170632
N        0.637268017   0.415680887   0.125129646
N        0.137059662   0.084615444   0.874893293
N        0.362834033   0.916054083   0.374921009
O        0.011240924   0.571648461   0.517961645
O        0.886547838   0.706028897   0.730670716
O        0.489030984   0.428413144   0.017843417
O        0.613477797   0.294410885   0.230723692
O        0.988656899   0.071601406   0.982091780
O        0.113452453   0.206192656   0.769465530
O        0.511034273   0.928467748   0.482256827
O        0.386710897   0.795160552   0.269141110
H        0.582347179   0.426740124   0.741793136
H        0.493959018   0.531406820   0.562616396
H        0.687509489   0.309141390   0.567380863
H        0.918076298   0.573637886   0.241565065
H        0.005962487   0.468980832   0.062326299
H        0.812404662   0.691132510   0.067269303
H        0.417787541   0.926654449   0.758343070
H        0.505848560   0.031410279   0.937536709
H        0.312279858   0.809096227   0.932678336
H        0.081984581   0.073753236   0.258507247
H        0.994050823   0.969070741   0.437795179
H        0.187460820   0.191512340   0.432827300
  new positions in cart coord (alat unit)
C        0.661548266   0.572398453   1.069880568
C        0.889688759   0.699689114   0.213851374
C        0.372470077   1.208133458   1.497817105
C        0.144349963   0.064202429   0.642296541
N        0.892292863   0.743384996   1.070164873
N        0.658987392   0.528582960   0.214222818
N        0.141796915   0.107614487   1.497577901
N        0.375220012   1.164868057   0.641789363
O        0.011661035   0.726923355   0.886612875
O        0.916805756   0.897802884   1.250754104
O        0.505691457   0.544771957   0.030572268
O        0.634395514   0.374377188   0.394967107
O        1.022416770   0.091063943   1.681111546
O        0.117376527   0.262211131   1.317116003
O        0.528477765   1.180654833   0.825525160
O        0.399902809   1.011136588   0.460723428
H        0.602243286   0.542658489   1.269774083
H        0.510829195   0.675750408   0.963071457
H        0.710975595   0.393114975   0.971232805
H        0.949371090   0.729443467   0.413542955
H        0.006167887   0.596361282   0.106692124
H        0.840084979   0.878847665   0.115194552
H        0.432075569   1.178354942   1.298102381
H        0.523155743   0.039957891   1.604822414
H        0.322987413   1.028870841   1.596508407
H        0.084797523   0.093790012   0.442496339
H        1.027947170   1.232282846   0.749442829
H        0.193880282   0.243536484   0.740889735

     Ekin =     0.00054791 Ryd   T =   15.7 K  Etot =  -393.60511391

     second order charge density extrapolation
  NEW K-POINTS
   0.2417572   0.1966008   0.1460389   0.5000000
   0.2417706   0.1966041  -0.1460654   0.5000000
   0.2417555  -0.1966020   0.1460434   0.5000000
   0.2417689  -0.1965986  -0.1460608   0.5000000

     extrapolated charge   96.08341, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2370.56 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.17E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2372.93 secs

     total energy              =  -393.60540070 ryd
     estimated scf accuracy    <     0.00021047 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.19E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2375.28 secs

     total energy              =  -393.60567567 ryd
     estimated scf accuracy    <     0.00066687 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.19E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2376.93 secs

     total energy              =  -393.60571344 ryd
     estimated scf accuracy    <     0.00008540 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.90E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2378.16 secs

     total energy              =  -393.60569908 ryd
     estimated scf accuracy    <     0.00004046 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.21E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is   2379.88 secs

     total energy              =  -393.60570433 ryd
     estimated scf accuracy    <     0.00000248 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   2381.94 secs

     total energy              =  -393.60570481 ryd
     estimated scf accuracy    <     0.00000016 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.67E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2383.88 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.34E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2385.98 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.34E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is   2387.51 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.75E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2389.12 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <        2.0E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.04E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2390.64 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2392.13 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <        3.7E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.88E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2393.80 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <        1.0E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.06E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   2395.77 secs

     total energy              =  -393.60570485 ryd
     estimated scf accuracy    <        2.5E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.58E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2397.44 secs

     End of self-consistent calculation

!    total energy              =  -393.60570485 ryd
     estimated scf accuracy    <        1.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00132017    0.00103543    0.00081039
     atom   2 type  1   force =    -0.00125002   -0.00162309    0.00013123
     atom   3 type  1   force =    -0.00086163    0.00146647    0.00036706
     atom   4 type  1   force =     0.00158153   -0.00113792   -0.00023648
     atom   5 type  3   force =     0.00037791   -0.00015368    0.00039293
     atom   6 type  3   force =    -0.00028364    0.00035575    0.00047575
     atom   7 type  3   force =    -0.00033478   -0.00024629   -0.00059858
     atom   8 type  3   force =     0.00018192    0.00064707   -0.00002975
     atom   9 type  4   force =    -0.00048814   -0.00007343   -0.00000686
     atom  10 type  4   force =     0.00025370   -0.00131440   -0.00019154
     atom  11 type  4   force =     0.00047384    0.00000627    0.00007231
     atom  12 type  4   force =    -0.00025457    0.00130416   -0.00008115
     atom  13 type  4   force =     0.00056311   -0.00000417   -0.00004378
     atom  14 type  4   force =    -0.00022825   -0.00136039    0.00023241
     atom  15 type  4   force =    -0.00068483    0.00011672   -0.00012421
     atom  16 type  4   force =     0.00023250    0.00087297   -0.00032250
     atom  17 type  2   force =     0.00037734    0.00021772   -0.00067584
     atom  18 type  2   force =     0.00041034    0.00047672    0.00005457
     atom  19 type  2   force =    -0.00004220    0.00051931   -0.00001646
     atom  20 type  2   force =    -0.00041150   -0.00025628   -0.00011884
     atom  21 type  2   force =    -0.00041520   -0.00043047    0.00012635
     atom  22 type  2   force =    -0.00000662   -0.00015487   -0.00011804
     atom  23 type  2   force =    -0.00044319    0.00027246    0.00011638
     atom  24 type  2   force =    -0.00084072    0.00003971   -0.00039632
     atom  25 type  2   force =     0.00007951    0.00061807   -0.00005317
     atom  26 type  2   force =     0.00033499   -0.00017166    0.00048709
     atom  27 type  2   force =     0.00055624   -0.00025732   -0.00015579
     atom  28 type  2   force =    -0.00019783   -0.00076487   -0.00009717

     Total force =     0.005385     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.30
   0.00000239  -0.00000044  -0.00000044          0.35     -0.06     -0.07
  -0.00000044   0.00001637   0.00000015         -0.06      2.41      0.02
  -0.00000044   0.00000015   0.00000773         -0.07      0.02      1.14


     Entering Dynamics;  it =    72   time =  0.10309 pico-seconds

  new lattice vectors (alat unit) :
   1.034479618  -0.000005002   0.000047087
  -0.000006019   1.272042153   0.000014621
   0.000077382   0.000019971   1.711959142
  new unit-cell volume =   2116.7211 (a.u.)^3
  new positions in cryst coord
C        0.639771099   0.450170311   0.625036800
C        0.860294754   0.550162158   0.124910222
C        0.360096875   0.950129131   0.875030320
C        0.139626182   0.050448411   0.375224880
N        0.862867391   0.584590280   0.625182065
N        0.637255180   0.415693225   0.125142887
N        0.137048343   0.084609269   0.874880621
N        0.362856274   0.916118734   0.374918906
O        0.011178854   0.571640886   0.517961091
O        0.886578492   0.705895062   0.730655383
O        0.489111781   0.428413966   0.017851052
O        0.613453647   0.294513974   0.230718360
O        0.988735681   0.071601032   0.982088029
O        0.113433905   0.206098385   0.769478216
O        0.510968519   0.928476921   0.482249557
O        0.386764614   0.795325453   0.269094845
H        0.582395836   0.426762645   0.741735091
H        0.494082348   0.531535639   0.562623643
H        0.687495151   0.309298752   0.567375344
H        0.917910088   0.573553967   0.241535340
H        0.005797133   0.468837765   0.062356375
H        0.812397639   0.691007346   0.067196325
H        0.417615821   0.926740282   0.758370163
H        0.505740825   0.031408415   0.937505000
H        0.312300995   0.809240694   0.932671237
H        0.082016148   0.073739813   0.258539092
H        0.994273319   0.968988958   0.437757096
H        0.187424611   0.191398955   0.432816986
  new positions in cart coord (alat unit)
C        0.661875819   0.572644894   1.070074170
C        0.889963743   0.699827647   0.213889750
C        0.372574870   1.208619979   1.498047004
C        0.144469172   0.064179300   0.642376976
N        0.892663589   0.743631647   1.070335328
N        0.659234677   0.528778616   0.214275593
N        0.141840908   0.107643343   1.497767568
N        0.375390918   1.165347319   0.641876329
O        0.011600937   0.727161592   0.886737110
O        0.917199671   0.897938430   1.250904229
O        0.505974971   0.544958534   0.030589566
O        0.634621375   0.374635728   0.395013598
O        1.022902475   0.091094198   1.681342182
O        0.117403366   0.262180632   1.317323622
O        0.528618248   1.181068857   0.825629172
O        0.400116147   1.011690941   0.460709221
H        0.602531450   0.542871973   1.269853833
H        0.511158456   0.676144503   0.963219726
H        0.711241764   0.393448942   0.971360302
H        0.949574516   0.729585054   0.413550241
H        0.005999019   0.596382616   0.106758695
H        0.840409841   0.878987750   0.115085719
H        0.432068161   1.178865759   1.298331947
H        0.523250933   0.039969021   1.604994528
H        0.323136315   1.029405338   1.596721587
H        0.084863596   0.093804904   0.442613302
H        1.028583526   1.232598569   0.749483248
H        0.193919280   0.243475245   0.740976620

     Ekin =     0.00055858 Ryd   T =   15.6 K  Etot =  -393.60514626

     second order charge density extrapolation
  NEW K-POINTS
   0.2416617   0.1965338   0.1460183   0.5000000
   0.2416750   0.1965372  -0.1460447   0.5000000
   0.2416598  -0.1965349   0.1460229   0.5000000
   0.2416731  -0.1965315  -0.1460402   0.5000000

     extrapolated charge   96.08496, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2402.86 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.13E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2405.23 secs

     total energy              =  -393.60543962 ryd
     estimated scf accuracy    <     0.00020800 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.17E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2407.64 secs

     total energy              =  -393.60572145 ryd
     estimated scf accuracy    <     0.00068621 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.17E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2409.30 secs

     total energy              =  -393.60575910 ryd
     estimated scf accuracy    <     0.00009140 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.52E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2410.52 secs

     total energy              =  -393.60574200 ryd
     estimated scf accuracy    <     0.00004506 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.69E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2412.31 secs

     total energy              =  -393.60574828 ryd
     estimated scf accuracy    <     0.00000212 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.21E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   2414.46 secs

     total energy              =  -393.60574898 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2416.37 secs

     total energy              =  -393.60574900 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.52E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2418.17 secs

     total energy              =  -393.60574900 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.52E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2419.64 secs

     total energy              =  -393.60574899 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.12E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2421.27 secs

     total energy              =  -393.60574899 ryd
     estimated scf accuracy    <        1.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.67E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2422.92 secs

     total energy              =  -393.60574899 ryd
     estimated scf accuracy    <        4.8E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.01E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2424.37 secs

     total energy              =  -393.60574899 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.20E-13,  avg # of iterations =  2.8

     total cpu time spent up to now is   2426.13 secs

     total energy              =  -393.60574899 ryd
     estimated scf accuracy    <        2.0E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.13E-14,  avg # of iterations =  3.8

     total cpu time spent up to now is   2428.02 secs

     End of self-consistent calculation

!    total energy              =  -393.60574899 ryd
     estimated scf accuracy    <        5.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00104133    0.00180452   -0.00009606
     atom   2 type  1   force =    -0.00135037   -0.00144901   -0.00045501
     atom   3 type  1   force =    -0.00118859    0.00166377    0.00011973
     atom   4 type  1   force =     0.00174986   -0.00126965   -0.00033231
     atom   5 type  3   force =     0.00027559   -0.00090373   -0.00025007
     atom   6 type  3   force =    -0.00026035    0.00062153    0.00007210
     atom   7 type  3   force =    -0.00015130   -0.00058345    0.00002179
     atom   8 type  3   force =     0.00019486    0.00042525   -0.00050168
     atom   9 type  4   force =    -0.00058720   -0.00004270    0.00009184
     atom  10 type  4   force =     0.00038426   -0.00066214    0.00051616
     atom  11 type  4   force =     0.00039787    0.00000111    0.00005279
     atom  12 type  4   force =    -0.00032699    0.00097479    0.00032731
     atom  13 type  4   force =     0.00053006   -0.00000522   -0.00010642
     atom  14 type  4   force =    -0.00029552   -0.00104103   -0.00020703
     atom  15 type  4   force =    -0.00067685    0.00013647   -0.00008143
     atom  16 type  4   force =     0.00018437    0.00107404   -0.00003066
     atom  17 type  2   force =     0.00027790    0.00017542   -0.00007415
     atom  18 type  2   force =     0.00078733    0.00014974    0.00035406
     atom  19 type  2   force =     0.00004688    0.00018367   -0.00019060
     atom  20 type  2   force =    -0.00026480   -0.00013979    0.00016857
     atom  21 type  2   force =    -0.00044942   -0.00034500    0.00020749
     atom  22 type  2   force =     0.00010833   -0.00045541    0.00011499
     atom  23 type  2   force =    -0.00029436    0.00019243   -0.00009365
     atom  24 type  2   force =    -0.00062971    0.00027762   -0.00023352
     atom  25 type  2   force =    -0.00003934    0.00027610    0.00012420
     atom  26 type  2   force =     0.00037137   -0.00020682    0.00037262
     atom  27 type  2   force =     0.00028534   -0.00036749    0.00002532
     atom  28 type  2   force =    -0.00012055   -0.00048503    0.00008365

     Total force =     0.005351     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.45
   0.00000226   0.00000041  -0.00000064          0.33      0.06     -0.09
   0.00000041   0.00001756   0.00000060          0.06      2.58      0.09
  -0.00000064   0.00000060   0.00000970         -0.09      0.09      1.43


     Entering Dynamics;  it =    73   time =  0.10454 pico-seconds

  new lattice vectors (alat unit) :
   1.034891507  -0.000004799   0.000046590
  -0.000005775   1.272491998   0.000015042
   0.000076566   0.000020545   1.712207418
  new unit-cell volume =   2118.6200 (a.u.)^3
  new positions in cryst coord
C        0.639815094   0.450233927   0.625033527
C        0.860206608   0.550085569   0.124891712
C        0.360038822   0.950194895   0.875033619
C        0.139700213   0.050404697   0.375216310
N        0.862870545   0.584580786   0.625179800
N        0.637245391   0.415712601   0.125144235
N        0.137045264   0.084598551   0.874881358
N        0.362873847   0.916149503   0.374890903
O        0.011114588   0.571637159   0.517967307
O        0.886628986   0.705826314   0.730697234
O        0.489195171   0.428414139   0.017857836
O        0.613415398   0.294605755   0.230741962
O        0.988815674   0.071600385   0.982078113
O        0.113402272   0.206008655   0.769464408
O        0.510898615   0.928488439   0.482244471
O        0.386800679   0.795499627   0.269091693
H        0.582486599   0.426809524   0.741726101
H        0.494286682   0.531561801   0.562680507
H        0.687525184   0.309384505   0.567303578
H        0.917774775   0.573496392   0.241591448
H        0.005573960   0.468700001   0.062419438
H        0.812434502   0.690884061   0.067221116
H        0.417440582   0.926833762   0.758333740
H        0.505586754   0.031468103   0.937471264
H        0.312274919   0.809372796   0.932718862
H        0.082093425   0.073704612   0.258584492
H        0.994426361   0.968821862   0.437767421
H        0.187380145   0.191252993   0.432837983
  new positions in cart coord (alat unit)
C        0.662184463   0.572928840   1.070223623
C        0.890226899   0.699977922   0.213888868
C        0.372662630   1.209131651   1.498270120
C        0.144603002   0.064146612   0.642455416
N        0.893021891   0.743883076   1.070486486
N        0.659487024   0.528990470   0.214308829
N        0.141893478   0.107668296   1.497986007
N        0.375558476   1.165798872   0.641921672
O        0.011538750   0.727414299   0.886876581
O        0.917616678   0.898169094   1.251157149
O        0.506262821   0.545151583   0.030605556
O        0.634834352   0.374885263   0.395111110
O        1.023391724   0.091126349   1.681568575
O        0.117416773   0.262159630   1.317491049
O        0.528756200   1.181501565   0.825740330
O        0.400312747   1.012270582   0.460770780
H        0.602864761   0.543124147   1.270022489
H        0.511573102   0.676417326   0.963456762
H        0.711555624   0.393697662   0.971378080
H        0.949812506   0.729770129   0.413706055
H        0.005770516   0.596418257   0.106882334
H        0.840782724   0.879141921   0.115144737
H        0.432058424   1.179402122   1.298458045
H        0.523299035   0.040059743   1.605169281
H        0.323237403   1.029938071   1.597034878
H        0.084977162   0.093793447   0.442755218
H        1.029151319   1.232822289   0.749609529
H        0.193950157   0.243375896   0.741120011

     Ekin =     0.00055450 Ryd   T =   15.4 K  Etot =  -393.60519449

     second order charge density extrapolation
  NEW K-POINTS
   0.2415656   0.1964643   0.1459972   0.5000000
   0.2415787   0.1964677  -0.1460235   0.5000000
   0.2415637  -0.1964655   0.1460019   0.5000000
   0.2415769  -0.1964621  -0.1460188   0.5000000

     extrapolated charge   96.08677, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2433.43 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.30E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2435.78 secs

     total energy              =  -393.60546420 ryd
     estimated scf accuracy    <     0.00022502 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.34E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2438.16 secs

     total energy              =  -393.60576178 ryd
     estimated scf accuracy    <     0.00071890 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.34E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2439.80 secs

     total energy              =  -393.60580117 ryd
     estimated scf accuracy    <     0.00009339 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.73E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2441.03 secs

     total energy              =  -393.60578626 ryd
     estimated scf accuracy    <     0.00004308 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.49E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2442.68 secs

     total energy              =  -393.60579194 ryd
     estimated scf accuracy    <     0.00000280 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.92E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   2444.55 secs

     total energy              =  -393.60579218 ryd
     estimated scf accuracy    <     0.00000048 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.04E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is   2446.32 secs

     total energy              =  -393.60579230 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.23E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2448.66 secs

     total energy              =  -393.60579230 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.23E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is   2450.23 secs

     total energy              =  -393.60579229 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.41E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2451.80 secs

     total energy              =  -393.60579229 ryd
     estimated scf accuracy    <        3.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.76E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2453.56 secs

     total energy              =  -393.60579229 ryd
     estimated scf accuracy    <        9.0E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.40E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2455.00 secs

     total energy              =  -393.60579229 ryd
     estimated scf accuracy    <        3.8E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.96E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2456.47 secs

     total energy              =  -393.60579229 ryd
     estimated scf accuracy    <        1.9E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.02E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   2458.44 secs

     total energy              =  -393.60579229 ryd
     estimated scf accuracy    <        4.1E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.30E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2460.19 secs

     total energy              =  -393.60579229 ryd
     estimated scf accuracy    <        1.2E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.20E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2461.87 secs

     End of self-consistent calculation

!    total energy              =  -393.60579229 ryd
     estimated scf accuracy    <        1.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00179189    0.00104178    0.00005064
     atom   2 type  1   force =    -0.00119412   -0.00142015    0.00096314
     atom   3 type  1   force =    -0.00137522    0.00148143   -0.00030602
     atom   4 type  1   force =     0.00130471   -0.00196697    0.00025949
     atom   5 type  3   force =     0.00041818   -0.00049248    0.00028797
     atom   6 type  3   force =    -0.00038268    0.00043384    0.00032184
     atom   7 type  3   force =    -0.00011996   -0.00048260   -0.00011994
     atom   8 type  3   force =     0.00021740    0.00115623    0.00036983
     atom   9 type  4   force =    -0.00067807    0.00002025    0.00023320
     atom  10 type  4   force =     0.00024852   -0.00121422   -0.00016116
     atom  11 type  4   force =     0.00028169   -0.00002797    0.00000399
     atom  12 type  4   force =    -0.00027255    0.00117202    0.00007471
     atom  13 type  4   force =     0.00042775    0.00001235   -0.00002784
     atom  14 type  4   force =    -0.00026590   -0.00113529   -0.00008728
     atom  15 type  4   force =    -0.00076963    0.00009473   -0.00023298
     atom  16 type  4   force =     0.00030969    0.00037912   -0.00081495
     atom  17 type  2   force =     0.00032205    0.00015012   -0.00017961
     atom  18 type  2   force =     0.00020619    0.00054337   -0.00004074
     atom  19 type  2   force =    -0.00010298    0.00066850    0.00015014
     atom  20 type  2   force =    -0.00047122   -0.00028473   -0.00073989
     atom  21 type  2   force =    -0.00011042   -0.00044610   -0.00001118
     atom  22 type  2   force =     0.00000895   -0.00022238   -0.00012519
     atom  23 type  2   force =    -0.00031726    0.00015683    0.00033027
     atom  24 type  2   force =    -0.00042750    0.00039792   -0.00015440
     atom  25 type  2   force =     0.00001779    0.00035180   -0.00000944
     atom  26 type  2   force =     0.00027083   -0.00016875    0.00005095
     atom  27 type  2   force =     0.00068383    0.00000847   -0.00032506
     atom  28 type  2   force =    -0.00002199   -0.00020714    0.00023953

     Total force =     0.005616     Total SCF correction =     0.000002


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.39
   0.00000271  -0.00000025  -0.00000024          0.40     -0.04     -0.04
  -0.00000025   0.00001734   0.00000070         -0.04      2.55      0.10
  -0.00000024   0.00000070   0.00000822         -0.04      0.10      1.21


     Entering Dynamics;  it =    74   time =  0.10600 pico-seconds

  new lattice vectors (alat unit) :
   1.035306529  -0.000005036   0.000045906
  -0.000006060   1.272957945   0.000015963
   0.000075442   0.000021803   1.712461344
  new unit-cell volume =   2120.5602 (a.u.)^3
  new positions in cryst coord
C        0.639897000   0.450271166   0.625035037
C        0.860140696   0.550021553   0.124925394
C        0.359962382   0.950261399   0.875022972
C        0.139755652   0.050334989   0.375223584
N        0.862878605   0.584573627   0.625183469
N        0.637229729   0.415726692   0.125152322
N        0.137041433   0.084585994   0.874878913
N        0.362879469   0.916174548   0.374897355
O        0.011050199   0.571638834   0.517980903
O        0.886646358   0.705754937   0.730689615
O        0.489279430   0.428407019   0.017858457
O        0.613386758   0.294707015   0.230746526
O        0.988898839   0.071602422   0.982074897
O        0.113374449   0.205911450   0.769458941
O        0.510827072   0.928495515   0.482231168
O        0.386833973   0.795530332   0.269037651
H        0.582599725   0.426851786   0.741687085
H        0.494329417   0.531679580   0.562670332
H        0.687503494   0.309492221   0.567323881
H        0.917724956   0.573471630   0.241538341
H        0.005518149   0.468494382   0.062413381
H        0.812437608   0.690788927   0.067177424
H        0.417340581   0.926873311   0.758400902
H        0.505426552   0.031593637   0.937436273
H        0.312285660   0.809529068   0.932714368
H        0.082203126   0.073648669   0.258593988
H        0.994606858   0.968828884   0.437713879
H        0.187369597   0.191162665   0.432920780
  new positions in cart coord (alat unit)
C        0.662533968   0.573186663   1.070384902
C        0.890515370   0.700152697   0.213978174
C        0.372731660   1.209660063   1.498474708
C        0.144717942   0.064081801   0.642563103
N        0.893387477   0.744146928   1.070651467
N        0.659735021   0.529202114   0.214354403
N        0.141945381   0.107692798   1.498203960
N        0.375714215   1.166258016   0.642028512
O        0.011475957   0.727683433   0.887031906
O        0.918001612   0.898407821   1.251329689
O        0.506552940   0.545342043   0.030611217
O        0.635058937   0.375151578   0.395177369
O        1.023887081   0.091163304   1.681811838
O        0.117434109   0.262132822   1.317677185
O        0.528893357   1.181943683   0.825840505
O        0.400507214   1.012680574   0.460747035
H        0.603222667   0.543377610   1.270144021
H        0.511821701   0.676815523   0.963582373
H        0.711817781   0.393979489   0.971556717
H        0.950141386   0.730005912   0.413676356
H        0.005714846   0.596374978   0.106888235
H        0.841122843   0.879342626   0.115087065
H        0.432127027   1.179885179   1.298766183
H        0.523341940   0.040235264   1.605347087
H        0.323376843   1.030515222   1.597264558
H        0.085124495   0.093756882   0.442837158
H        1.029750125   1.233282959   0.749629222
H        0.194016469   0.243350528   0.741371754

     Ekin =     0.00056308 Ryd   T =   15.2 K  Etot =  -393.60522922

     second order charge density extrapolation
  NEW K-POINTS
   0.2414689   0.1963923   0.1459756   0.5000000
   0.2414818   0.1963960  -0.1460018   0.5000000
   0.2414669  -0.1963937   0.1459806   0.5000000
   0.2414799  -0.1963900  -0.1459968   0.5000000

     extrapolated charge   96.08859, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2467.30 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.58E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2469.66 secs

     total energy              =  -393.60547993 ryd
     estimated scf accuracy    <     0.00024868 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2472.00 secs

     total energy              =  -393.60579758 ryd
     estimated scf accuracy    <     0.00076519 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2473.65 secs

     total energy              =  -393.60583988 ryd
     estimated scf accuracy    <     0.00009587 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.99E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2474.88 secs

     total energy              =  -393.60582707 ryd
     estimated scf accuracy    <     0.00004059 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.23E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2476.67 secs

     total energy              =  -393.60583281 ryd
     estimated scf accuracy    <     0.00000301 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.14E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   2478.14 secs

     total energy              =  -393.60583264 ryd
     estimated scf accuracy    <     0.00000133 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.38E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2479.54 secs

     total energy              =  -393.60583254 ryd
     estimated scf accuracy    <     0.00000035 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.61E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2481.59 secs

     total energy              =  -393.60583270 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2483.04 secs

     total energy              =  -393.60583267 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2484.56 secs

     total energy              =  -393.60583267 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.06E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2486.35 secs

     total energy              =  -393.60583267 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.30E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2487.76 secs

     total energy              =  -393.60583267 ryd
     estimated scf accuracy    <        4.5E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.64E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2489.17 secs

     total energy              =  -393.60583267 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.61E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2491.02 secs

     total energy              =  -393.60583267 ryd
     estimated scf accuracy    <        4.0E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.20E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2492.78 secs

     End of self-consistent calculation

!    total energy              =  -393.60583267 ryd
     estimated scf accuracy    <        6.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00109075    0.00189532   -0.00047845
     atom   2 type  1   force =    -0.00064516   -0.00171337   -0.00067358
     atom   3 type  1   force =    -0.00131698    0.00188285    0.00025965
     atom   4 type  1   force =     0.00194421   -0.00114637    0.00003211
     atom   5 type  3   force =     0.00039234   -0.00063201    0.00020601
     atom   6 type  3   force =    -0.00027515    0.00063079    0.00030266
     atom   7 type  3   force =    -0.00016855   -0.00055930   -0.00013134
     atom   8 type  3   force =     0.00033027    0.00020854   -0.00070382
     atom   9 type  4   force =    -0.00064694    0.00001063    0.00020496
     atom  10 type  4   force =     0.00021650   -0.00115790   -0.00007009
     atom  11 type  4   force =     0.00028553   -0.00002284    0.00002058
     atom  12 type  4   force =    -0.00033214    0.00100705    0.00022932
     atom  13 type  4   force =     0.00042024    0.00002496   -0.00004033
     atom  14 type  4   force =    -0.00027674   -0.00106697   -0.00014824
     atom  15 type  4   force =    -0.00074371    0.00005179   -0.00029421
     atom  16 type  4   force =     0.00011509    0.00140952    0.00039594
     atom  17 type  2   force =     0.00024280    0.00014369    0.00008970
     atom  18 type  2   force =     0.00091620    0.00002386    0.00044797
     atom  19 type  2   force =     0.00001431    0.00044012   -0.00005615
     atom  20 type  2   force =    -0.00036980   -0.00025159   -0.00014540
     atom  21 type  2   force =    -0.00096425    0.00022965    0.00062020
     atom  22 type  2   force =     0.00015815   -0.00066131    0.00011305
     atom  23 type  2   force =    -0.00018016    0.00011686   -0.00026998
     atom  24 type  2   force =    -0.00049489    0.00027697   -0.00020665
     atom  25 type  2   force =    -0.00005273    0.00010221    0.00017748
     atom  26 type  2   force =     0.00030996   -0.00013162    0.00017810
     atom  27 type  2   force =     0.00014254   -0.00044774    0.00005218
     atom  28 type  2   force =    -0.00011166   -0.00066377   -0.00011166

     Total force =     0.005788     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.25
   0.00000166   0.00000078  -0.00000075          0.24      0.12     -0.11
   0.00000078   0.00001580  -0.00000070          0.12      2.32     -0.10
  -0.00000075  -0.00000070   0.00000795         -0.11     -0.10      1.17


     Entering Dynamics;  it =    75   time =  0.10745 pico-seconds

  new lattice vectors (alat unit) :
   1.035723490  -0.000004857   0.000044634
  -0.000005843   1.273438550   0.000015503
   0.000073352   0.000021174   1.712720744
  new unit-cell volume =   2122.5366 (a.u.)^3
  new positions in cryst coord
C        0.639942349   0.450337897   0.625022224
C        0.860113088   0.549959622   0.124905914
C        0.359890638   0.950345509   0.875032070
C        0.139850859   0.050290841   0.375224328
N        0.862887812   0.584561381   0.625186347
N        0.637218650   0.415747846   0.125159796
N        0.137035623   0.084570397   0.874876190
N        0.362881869   0.916174803   0.374893671
O        0.010981348   0.571639735   0.517994186
O        0.886664144   0.705677387   0.730686181
O        0.489365129   0.428401494   0.017862348
O        0.613346025   0.294806789   0.230763769
O        0.988984071   0.071606610   0.982069843
O        0.113342207   0.205810484   0.769448358
O        0.510753112   0.928499637   0.482213269
O        0.386835425   0.795548244   0.269042008
H        0.582702130   0.426901668   0.741713018
H        0.494447867   0.531674917   0.562706742
H        0.687511036   0.309628117   0.567308632
H        0.917622398   0.573414403   0.241519389
H        0.005434614   0.468516878   0.062446681
H        0.812476660   0.690658696   0.067195623
H        0.417334122   0.926877368   0.758387158
H        0.505196046   0.031696301   0.937377728
H        0.312258888   0.809565519   0.932768260
H        0.082330405   0.073605463   0.258639355
H        0.994620929   0.968763983   0.437722688
H        0.187344457   0.191042185   0.432902965
  new positions in cart coord (alat unit)
C        0.662846539   0.573487765   1.070524074
C        0.890845278   0.700338251   0.213975866
C        0.372805819   1.210223388   1.498716375
C        0.144874049   0.064049562   0.642661512
N        0.893755619   0.744412045   1.070817203
N        0.659989076   0.529428890   0.214398667
N        0.141994693   0.107713063   1.498426026
N        0.375867422   1.166698488   0.642118567
O        0.011408295   0.727958990   0.887188739
O        0.918388355   0.898647954   1.251511895
O        0.506845766   0.545540979   0.030621698
O        0.635272090   0.375420237   0.395265840
O        1.024385652   0.091202609   1.682056645
O        0.117446424   0.262102747   1.317858413
O        0.529028942   1.182394962   0.825933860
O        0.400669623   1.013085620   0.460823427
H        0.603570195   0.543645916   1.270379898
H        0.512149440   0.677064849   0.963789821
H        0.712111134   0.394301054   0.971676749
H        0.950417438   0.730208663   0.413705115
H        0.005630601   0.596628750   0.106961232
H        0.841502056   0.879508886   0.115134310
H        0.432292967   1.180335404   1.298938415
H        0.523311985   0.040380687   1.605489321
H        0.323477555   1.030950175   1.597598037
H        0.085290076   0.093737111   0.442981804
H        1.030178707   1.233665840   0.749756140
H        0.194067692   0.243288740   0.741453213

     Ekin =     0.00054051 Ryd   T =   15.0 K  Etot =  -393.60529216

     second order charge density extrapolation
  NEW K-POINTS
   0.2413718   0.1963182   0.1459538   0.5000000
   0.2413844   0.1963217  -0.1459794   0.5000000
   0.2413700  -0.1963195   0.1459587   0.5000000
   0.2413825  -0.1963160  -0.1459745   0.5000000

     extrapolated charge   96.08993, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2498.20 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.54E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2500.61 secs

     total energy              =  -393.60551296 ryd
     estimated scf accuracy    <     0.00024900 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2502.95 secs

     total energy              =  -393.60583716 ryd
     estimated scf accuracy    <     0.00078368 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2504.62 secs

     total energy              =  -393.60587857 ryd
     estimated scf accuracy    <     0.00010026 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2505.84 secs

     total energy              =  -393.60586497 ryd
     estimated scf accuracy    <     0.00004140 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.31E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2507.66 secs

     total energy              =  -393.60587141 ryd
     estimated scf accuracy    <     0.00000233 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.43E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2509.17 secs

     total energy              =  -393.60587141 ryd
     estimated scf accuracy    <     0.00000052 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.41E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2510.89 secs

     total energy              =  -393.60587151 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.86E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2513.10 secs

     total energy              =  -393.60587153 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.86E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2514.57 secs

     total energy              =  -393.60587151 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.37E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2516.18 secs

     total energy              =  -393.60587152 ryd
     estimated scf accuracy    <        2.4E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.52E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2517.97 secs

     total energy              =  -393.60587152 ryd
     estimated scf accuracy    <        9.1E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.49E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2519.43 secs

     total energy              =  -393.60587152 ryd
     estimated scf accuracy    <        5.2E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.43E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2520.78 secs

     total energy              =  -393.60587152 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.60E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2522.61 secs

     total energy              =  -393.60587152 ryd
     estimated scf accuracy    <        1.3E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.40E-14,  avg # of iterations =  3.8

     total cpu time spent up to now is   2524.40 secs

     End of self-consistent calculation

!    total energy              =  -393.60587152 ryd
     estimated scf accuracy    <        4.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00130178    0.00166096    0.00034436
     atom   2 type  1   force =    -0.00092384   -0.00174782   -0.00005496
     atom   3 type  1   force =    -0.00163979    0.00067077   -0.00022415
     atom   4 type  1   force =     0.00119589   -0.00196073    0.00048486
     atom   5 type  3   force =     0.00024351   -0.00059202    0.00015185
     atom   6 type  3   force =    -0.00009878    0.00052860    0.00025223
     atom   7 type  3   force =    -0.00022525   -0.00056095   -0.00023400
     atom   8 type  3   force =     0.00029979    0.00001532   -0.00090845
     atom   9 type  4   force =    -0.00058729   -0.00002281    0.00017283
     atom  10 type  4   force =     0.00020939   -0.00117174   -0.00003056
     atom  11 type  4   force =     0.00023784   -0.00000523    0.00005996
     atom  12 type  4   force =    -0.00028561    0.00115365    0.00012461
     atom  13 type  4   force =     0.00036896    0.00002744   -0.00002389
     atom  14 type  4   force =    -0.00026677   -0.00106890   -0.00014399
     atom  15 type  4   force =    -0.00065822    0.00003128   -0.00026881
     atom  16 type  4   force =     0.00004527    0.00169717    0.00068053
     atom  17 type  2   force =     0.00037418    0.00020346   -0.00045505
     atom  18 type  2   force =     0.00063825    0.00030262    0.00023877
     atom  19 type  2   force =     0.00004351    0.00034515   -0.00007683
     atom  20 type  2   force =    -0.00036712   -0.00026272   -0.00023612
     atom  21 type  2   force =    -0.00073814   -0.00006456    0.00039761
     atom  22 type  2   force =     0.00002871   -0.00037555   -0.00007203
     atom  23 type  2   force =    -0.00045793    0.00026507    0.00036703
     atom  24 type  2   force =    -0.00004547    0.00050073    0.00013563
     atom  25 type  2   force =     0.00017595    0.00094776   -0.00023706
     atom  26 type  2   force =     0.00021861   -0.00011445   -0.00012894
     atom  27 type  2   force =     0.00085165   -0.00002424   -0.00041953
     atom  28 type  2   force =     0.00006091   -0.00037825    0.00010409

     Total force =     0.005727     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.14
   0.00000139   0.00000006   0.00000063          0.21      0.01      0.09
   0.00000006   0.00001522  -0.00000019          0.01      2.24     -0.03
   0.00000063  -0.00000019   0.00000673          0.09     -0.03      0.99


     Entering Dynamics;  it =    76   time =  0.10890 pico-seconds

  new lattice vectors (alat unit) :
   1.036142085  -0.000004811   0.000045214
  -0.000005789   1.273933286   0.000015375
   0.000074305   0.000020999   1.712984777
  new unit-cell volume =   2124.5469 (a.u.)^3
  new positions in cryst coord
C        0.640006618   0.450403948   0.625033193
C        0.860067432   0.549890002   0.124904827
C        0.359782563   0.950379610   0.875022714
C        0.139906851   0.050213502   0.375238792
N        0.862896040   0.584544780   0.625189488
N        0.637213164   0.415772710   0.125168648
N        0.137026986   0.084553049   0.874870721
N        0.362885898   0.916174793   0.374886076
O        0.010908706   0.571637359   0.518007228
O        0.886682453   0.705593924   0.730684586
O        0.489448306   0.428400201   0.017875635
O        0.613313227   0.294915437   0.230772437
O        0.989071565   0.071611945   0.982066382
O        0.113309589   0.205703995   0.769437601
O        0.510675465   0.928502608   0.482193899
O        0.386836194   0.795574048   0.269049811
H        0.582765483   0.426929528   0.741662549
H        0.494608775   0.531742486   0.562742155
H        0.687536457   0.309787461   0.567281768
H        0.917497815   0.573341702   0.241469926
H        0.005277764   0.468501521   0.062496837
H        0.812489048   0.690507135   0.067171557
H        0.417297045   0.926894656   0.758409171
H        0.505189803   0.031825300   0.937406565
H        0.312279846   0.809652133   0.932750149
H        0.082417050   0.073568121   0.258604708
H        0.994709848   0.968767796   0.437694999
H        0.187373592   0.190913724   0.432932241
  new positions in cart coord (alat unit)
C        0.663181628   0.573794628   1.070708207
C        0.891158160   0.700521662   0.214007408
C        0.372845372   1.210736864   1.498931467
C        0.144990967   0.063975858   0.642785436
N        0.894125972   0.744680030   1.070988078
N        0.660250270   0.529666258   0.214447192
N        0.142043945   0.107732656   1.498647723
N        0.376023903   1.167151691   0.642204635
O        0.011338151   0.728238685   0.887347778
O        0.918779214   0.898890664   1.251702511
O        0.507136837   0.545751296   0.030649406
O        0.635495086   0.375704488   0.395341936
O        1.024891231   0.091244704   1.682310583
O        0.117460816   0.262068780   1.318043184
O        0.529162796   1.182858048   0.826028174
O        0.400832647   1.013512050   0.460907953
H        0.603880480   0.543892507   1.270489569
H        0.512523703   0.677413890   0.963999284
H        0.712425816   0.394657163   0.971780883
H        0.950672723   0.730399735   0.413684607
H        0.005470445   0.596840969   0.107063571
H        0.841855090   0.879657525   0.115111207
H        0.432430018   1.180815874   1.299176483
H        0.523517885   0.040560564   1.605786508
H        0.323630912   1.031460887   1.597813374
H        0.085414564   0.093725912   0.442990785
H        1.030687651   1.234149948   0.749824740
H        0.194176728   0.243219538   0.741617745

     Ekin =     0.00054716 Ryd   T =   14.8 K  Etot =  -393.60532436

     second order charge density extrapolation
  NEW K-POINTS
   0.2412742   0.1962420   0.1459312   0.5000000
   0.2412869   0.1962455  -0.1459570   0.5000000
   0.2412724  -0.1962433   0.1459360   0.5000000
   0.2412851  -0.1962398  -0.1459521   0.5000000

     extrapolated charge   96.09125, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2529.85 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.51E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2532.24 secs

     total energy              =  -393.60554865 ryd
     estimated scf accuracy    <     0.00024817 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2534.60 secs

     total energy              =  -393.60587760 ryd
     estimated scf accuracy    <     0.00079465 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2536.29 secs

     total energy              =  -393.60592043 ryd
     estimated scf accuracy    <     0.00010360 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2537.57 secs

     total energy              =  -393.60590441 ryd
     estimated scf accuracy    <     0.00004694 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.89E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2539.41 secs

     total energy              =  -393.60591040 ryd
     estimated scf accuracy    <     0.00000312 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.25E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   2541.56 secs

     total energy              =  -393.60591090 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.64E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2543.35 secs

     total energy              =  -393.60591093 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.94E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2545.38 secs

     total energy              =  -393.60591094 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.94E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2546.87 secs

     total energy              =  -393.60591093 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.45E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2548.42 secs

     total energy              =  -393.60591093 ryd
     estimated scf accuracy    <        2.1E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.22E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   2550.09 secs

     total energy              =  -393.60591093 ryd
     estimated scf accuracy    <        9.5E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.89E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2551.49 secs

     total energy              =  -393.60591093 ryd
     estimated scf accuracy    <        3.1E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.23E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2553.18 secs

     total energy              =  -393.60591093 ryd
     estimated scf accuracy    <        7.2E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.54E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2555.06 secs

     total energy              =  -393.60591093 ryd
     estimated scf accuracy    <        2.6E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.70E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2556.77 secs

     End of self-consistent calculation

!    total energy              =  -393.60591093 ryd
     estimated scf accuracy    <        5.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00148169    0.00168771   -0.00004424
     atom   2 type  1   force =    -0.00143732   -0.00159792   -0.00013995
     atom   3 type  1   force =    -0.00038795    0.00150928    0.00038539
     atom   4 type  1   force =     0.00122573   -0.00157032   -0.00036244
     atom   5 type  3   force =     0.00018875   -0.00055695    0.00025101
     atom   6 type  3   force =    -0.00002550    0.00049118    0.00018882
     atom   7 type  3   force =    -0.00019280   -0.00069756   -0.00026571
     atom   8 type  3   force =     0.00015092   -0.00019506   -0.00097148
     atom   9 type  4   force =    -0.00055840   -0.00004728    0.00013767
     atom  10 type  4   force =     0.00021263   -0.00115706    0.00000571
     atom  11 type  4   force =     0.00017297    0.00003293    0.00001025
     atom  12 type  4   force =    -0.00026543    0.00113087    0.00020688
     atom  13 type  4   force =     0.00031557    0.00004508    0.00000126
     atom  14 type  4   force =    -0.00024518   -0.00103499   -0.00016414
     atom  15 type  4   force =    -0.00055394    0.00003910   -0.00024697
     atom  16 type  4   force =     0.00002543    0.00188634    0.00082000
     atom  17 type  2   force =     0.00033183    0.00017741   -0.00008609
     atom  18 type  2   force =     0.00053369    0.00036898    0.00016530
     atom  19 type  2   force =     0.00003532    0.00026463   -0.00008941
     atom  20 type  2   force =    -0.00023481   -0.00016358    0.00017045
     atom  21 type  2   force =    -0.00036195   -0.00038790    0.00011643
     atom  22 type  2   force =    -0.00000477   -0.00026624   -0.00008394
     atom  23 type  2   force =    -0.00054554    0.00033945    0.00039320
     atom  24 type  2   force =    -0.00112676   -0.00024764   -0.00059107
     atom  25 type  2   force =     0.00007361    0.00086305   -0.00010600
     atom  26 type  2   force =     0.00041380   -0.00020866    0.00058944
     atom  27 type  2   force =     0.00072919   -0.00022951   -0.00030758
     atom  28 type  2   force =     0.00004922   -0.00047533    0.00001724

     Total force =     0.005769     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.09
   0.00000075  -0.00000044  -0.00000004          0.11     -0.06     -0.01
  -0.00000044   0.00001503  -0.00000072         -0.06      2.21     -0.11
  -0.00000004  -0.00000072   0.00000654         -0.01     -0.11      0.96


     Entering Dynamics;  it =    77   time =  0.11035 pico-seconds

  new lattice vectors (alat unit) :
   1.036561583  -0.000004852   0.000045186
  -0.000005838   1.274441993   0.000014733
   0.000074258   0.000020123   1.713253318
  new unit-cell volume =   2126.5891 (a.u.)^3
  new positions in cryst coord
C        0.640086660   0.450477882   0.625031401
C        0.859992504   0.549823181   0.124900374
C        0.359766981   0.950436648   0.875033916
C        0.139979451   0.050138438   0.375225023
N        0.862903839   0.584525925   0.625195911
N        0.637211457   0.415801262   0.125176808
N        0.137019595   0.084531019   0.874864481
N        0.362888675   0.916171484   0.374874515
O        0.010832178   0.571632016   0.518018736
O        0.886702573   0.705504898   0.730684946
O        0.489529745   0.428413805   0.017878381
O        0.613280679   0.295028402   0.230788048
O        0.989159993   0.071622433   0.982066668
O        0.113277192   0.205592569   0.769424296
O        0.510595764   0.928507227   0.482172122
O        0.386836747   0.795608874   0.269061123
H        0.582874914   0.426977071   0.741648887
H        0.494809494   0.531857248   0.562779416
H        0.687565117   0.309961833   0.567237353
H        0.917415196   0.573294982   0.241511341
H        0.005157985   0.468387218   0.062518628
H        0.812484689   0.690339695   0.067131668
H        0.417204171   0.926941919   0.758449323
H        0.505118008   0.031805729   0.937382230
H        0.312294753   0.809809165   0.932736977
H        0.082462364   0.073549592   0.258648123
H        0.994863062   0.968725319   0.437656458
H        0.187394579   0.190745682   0.432935863
  new positions in cart coord (alat unit)
C        0.663533026   0.574117401   1.070872681
C        0.891441257   0.700716092   0.214032940
C        0.372980062   1.211292239   1.499185019
C        0.145124892   0.063905402   0.642862580
N        0.894495983   0.744952778   1.071166571
N        0.660515784   0.529914016   0.214494500
N        0.142093721   0.107746821   1.498871913
N        0.376178949   1.167613194   0.642284901
O        0.011263350   0.728522218   0.887506230
O        0.919171963   0.899135470   1.251898868
O        0.507426554   0.545986529   0.030658627
O        0.635718607   0.375998253   0.395430447
O        1.025397757   0.091293598   1.682574729
O        0.117474722   0.262030736   1.318226876
O        0.529294339   1.183335825   0.826119740
O        0.400995447   1.013960896   0.460999063
H        0.604238325   0.544169605   1.270665045
H        0.512939199   0.677830135   0.964213897
H        0.712743899   0.395036454   0.971856912
H        0.950971936   0.730631608   0.413820007
H        0.005348478   0.596933573   0.107117381
H        0.842191371   0.879795305   0.115060436
H        0.432508726   1.181346944   1.299448327
H        0.523655345   0.040550968   1.605996509
H        0.323777279   1.032072060   1.598040763
H        0.085496096   0.093739493   0.443134565
H        1.031263675   1.234588205   0.749875604
H        0.194277057   0.243102110   0.741740081

     Ekin =     0.00057210 Ryd   T =   14.7 K  Etot =  -393.60533883

     second order charge density extrapolation
  NEW K-POINTS
   0.2411766   0.1961637   0.1459085   0.5000000
   0.2411893   0.1961671  -0.1459340   0.5000000
   0.2411747  -0.1961649   0.1459131   0.5000000
   0.2411874  -0.1961615  -0.1459294   0.5000000

     extrapolated charge   96.09250, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2562.69 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.58E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2565.07 secs

     total energy              =  -393.60558282 ryd
     estimated scf accuracy    <     0.00025487 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.65E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2567.41 secs

     total energy              =  -393.60591895 ryd
     estimated scf accuracy    <     0.00081578 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.65E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2569.06 secs

     total energy              =  -393.60596539 ryd
     estimated scf accuracy    <     0.00010565 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2570.29 secs

     total energy              =  -393.60594652 ryd
     estimated scf accuracy    <     0.00005206 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.42E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2571.94 secs

     total energy              =  -393.60595290 ryd
     estimated scf accuracy    <     0.00000325 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.39E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   2574.13 secs

     total energy              =  -393.60595366 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2576.07 secs

     total energy              =  -393.60595369 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.14E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2578.30 secs

     total energy              =  -393.60595370 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.14E-11,  avg # of iterations =  3.5

     total cpu time spent up to now is   2579.87 secs

     total energy              =  -393.60595368 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.54E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2581.50 secs

     total energy              =  -393.60595369 ryd
     estimated scf accuracy    <        3.5E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.61E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2583.19 secs

     total energy              =  -393.60595369 ryd
     estimated scf accuracy    <        9.6E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2584.56 secs

     total energy              =  -393.60595369 ryd
     estimated scf accuracy    <        3.0E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.13E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2586.07 secs

     total energy              =  -393.60595369 ryd
     estimated scf accuracy    <        6.3E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.58E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2587.89 secs

     End of self-consistent calculation

!    total energy              =  -393.60595369 ryd
     estimated scf accuracy    <        5.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00153405    0.00170122    0.00010936
     atom   2 type  1   force =    -0.00097534   -0.00178818    0.00046440
     atom   3 type  1   force =    -0.00072168    0.00172436    0.00017970
     atom   4 type  1   force =     0.00132256   -0.00160219   -0.00021725
     atom   5 type  3   force =     0.00023353   -0.00051391    0.00025450
     atom   6 type  3   force =    -0.00015616    0.00042000    0.00013237
     atom   7 type  3   force =     0.00000212   -0.00066019   -0.00015047
     atom   8 type  3   force =     0.00006672   -0.00021728   -0.00103251
     atom   9 type  4   force =    -0.00050586   -0.00003786    0.00012337
     atom  10 type  4   force =     0.00022300   -0.00113215    0.00005238
     atom  11 type  4   force =     0.00021932   -0.00000880    0.00013608
     atom  12 type  4   force =    -0.00025824    0.00117896    0.00013744
     atom  13 type  4   force =     0.00032633    0.00001033   -0.00008257
     atom  14 type  4   force =    -0.00023482   -0.00109932   -0.00014922
     atom  15 type  4   force =    -0.00049114    0.00004226   -0.00021308
     atom  16 type  4   force =     0.00003729    0.00189894    0.00079532
     atom  17 type  2   force =     0.00035170    0.00017273   -0.00018191
     atom  18 type  2   force =     0.00036869    0.00041267    0.00009117
     atom  19 type  2   force =     0.00002329    0.00015958   -0.00011009
     atom  20 type  2   force =    -0.00043267   -0.00023349   -0.00055387
     atom  21 type  2   force =    -0.00054398   -0.00023487    0.00027612
     atom  22 type  2   force =    -0.00002671   -0.00010051   -0.00012868
     atom  23 type  2   force =    -0.00047421    0.00032057    0.00019517
     atom  24 type  2   force =    -0.00098474   -0.00002073   -0.00044306
     atom  25 type  2   force =    -0.00003422    0.00049461    0.00009933
     atom  26 type  2   force =     0.00041793   -0.00022821    0.00032120
     atom  27 type  2   force =     0.00060360   -0.00034959   -0.00020593
     atom  28 type  2   force =     0.00010966   -0.00030895    0.00010073

     Total force =     0.005751     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.09
   0.00000057   0.00000014  -0.00000011          0.08      0.02     -0.02
   0.00000014   0.00001562  -0.00000081          0.02      2.30     -0.12
  -0.00000011  -0.00000081   0.00000607         -0.02     -0.12      0.89


     Entering Dynamics;  it =    78   time =  0.11180 pico-seconds

  new lattice vectors (alat unit) :
   1.036981778  -0.000004710   0.000045075
  -0.000005667   1.274965232   0.000013518
   0.000074076   0.000018464   1.713526045
  new unit-cell volume =   2128.6634 (a.u.)^3
  new positions in cryst coord
C        0.640179864   0.450561891   0.625035568
C        0.859937121   0.549739185   0.124917146
C        0.359733076   0.950501745   0.875038777
C        0.140065600   0.050053669   0.375216578
N        0.862915530   0.584505162   0.625203604
N        0.637198114   0.415829799   0.125183511
N        0.137019970   0.084504557   0.874860061
N        0.362890272   0.916166967   0.374858553
O        0.010752549   0.571627189   0.518030635
O        0.886725410   0.705410744   0.730688255
O        0.489589462   0.428411200   0.017901989
O        0.613248436   0.295148330   0.230798469
O        0.989244762   0.071624290   0.982053146
O        0.113246380   0.205474936   0.769412321
O        0.510512879   0.928513056   0.482150080
O        0.386837831   0.795653273   0.269074966
H        0.583007590   0.427029868   0.741606426
H        0.495004554   0.532038134   0.562808349
H        0.687593457   0.310119258   0.567154880
H        0.917367948   0.573274733   0.241470083
H        0.004967331   0.468323531   0.062577935
H        0.812453011   0.690247528   0.067039924
H        0.417059968   0.927021598   0.758483621
H        0.504947367   0.031805789   0.937336573
H        0.312276849   0.809992983   0.932767283
H        0.082564111   0.073504172   0.258692805
H        0.995061426   0.968629267   0.437616021
H        0.187469032   0.190580178   0.432977580
  new positions in cart coord (alat unit)
C        0.663898600   0.574459271   1.071049671
C        0.891745263   0.700896604   0.214094976
C        0.373096078   1.211871140   1.499430799
C        0.145272986   0.063822956   0.642950369
N        0.894870681   0.745231239   1.071349457
N        0.660769750   0.530167847   0.214539550
N        0.142151540   0.107755880   1.499102819
N        0.376333176   1.168086242   0.642358636
O        0.011185332   0.728814305   0.887667197
O        0.919568221   0.899383487   1.252102861
O        0.507694249   0.546207410   0.030703384
O        0.635942877   0.376305232   0.395510820
O        1.025901133   0.091331953   1.682819201
O        0.117490263   0.261987072   1.318415934
O        0.529423007   1.183828361   0.826212283
O        0.401159205   1.014433406   0.461095154
H        0.604620762   0.544459181   1.270793978
H        0.513349379   0.678338183   0.964416269
H        0.713062141   0.395398505   0.971869844
H        0.951308484   0.730905491   0.413814376
H        0.005153013   0.597097351   0.107235477
H        0.842500022   0.880039011   0.114920609
H        0.432534519   1.181932346   1.299712770
H        0.523690472   0.040566203   1.606173821
H        0.323889908   1.032728643   1.598346059
H        0.085636225   0.093719652   0.443281574
H        1.031887495   1.234972031   0.749924396
H        0.194432963   0.242990213   0.741929387

     Ekin =     0.00060100 Ryd   T =   14.5 K  Etot =  -393.60535268

     second order charge density extrapolation
  NEW K-POINTS
   0.2410788   0.1960833   0.1458855   0.5000000
   0.2410915   0.1960864  -0.1459105   0.5000000
   0.2410770  -0.1960843   0.1458897   0.5000000
   0.2410897  -0.1960812  -0.1459063   0.5000000

     extrapolated charge   96.09382, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2593.37 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.59E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2595.72 secs

     total energy              =  -393.60562091 ryd
     estimated scf accuracy    <     0.00025602 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.67E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2598.08 secs

     total energy              =  -393.60596587 ryd
     estimated scf accuracy    <     0.00083309 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.67E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2599.73 secs

     total energy              =  -393.60601267 ryd
     estimated scf accuracy    <     0.00011035 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.15E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2600.95 secs

     total energy              =  -393.60599493 ryd
     estimated scf accuracy    <     0.00005614 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.85E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2602.49 secs

     total energy              =  -393.60599834 ryd
     estimated scf accuracy    <     0.00000695 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.24E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   2604.31 secs

     total energy              =  -393.60599939 ryd
     estimated scf accuracy    <     0.00000037 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.86E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2606.36 secs

     total energy              =  -393.60599956 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.90E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is   2608.03 secs

     total energy              =  -393.60599954 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.90E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2609.52 secs

     total energy              =  -393.60599953 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.79E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2611.16 secs

     total energy              =  -393.60599953 ryd
     estimated scf accuracy    <        2.7E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.78E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2612.74 secs

     total energy              =  -393.60599953 ryd
     estimated scf accuracy    <        1.3E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.36E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2614.08 secs

     total energy              =  -393.60599953 ryd
     estimated scf accuracy    <        6.7E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.98E-13,  avg # of iterations =  1.8

     total cpu time spent up to now is   2615.37 secs

     total energy              =  -393.60599953 ryd
     estimated scf accuracy    <        2.6E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.68E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2617.21 secs

     total energy              =  -393.60599953 ryd
     estimated scf accuracy    <        4.0E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.19E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2618.94 secs

     End of self-consistent calculation

!    total energy              =  -393.60599953 ryd
     estimated scf accuracy    <        7.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00147712    0.00161172   -0.00050982
     atom   2 type  1   force =    -0.00159304   -0.00073751   -0.00022704
     atom   3 type  1   force =    -0.00136124    0.00166898    0.00002166
     atom   4 type  1   force =     0.00154016   -0.00141000    0.00010199
     atom   5 type  3   force =     0.00030474   -0.00047149    0.00029239
     atom   6 type  3   force =    -0.00010640    0.00037688    0.00026777
     atom   7 type  3   force =     0.00007149   -0.00055061   -0.00017421
     atom   8 type  3   force =     0.00007426   -0.00015584   -0.00090310
     atom   9 type  4   force =    -0.00042193   -0.00001787    0.00008037
     atom  10 type  4   force =     0.00024080   -0.00109282    0.00010469
     atom  11 type  4   force =     0.00018647    0.00005673    0.00003010
     atom  12 type  4   force =    -0.00025304    0.00109861    0.00024861
     atom  13 type  4   force =     0.00025907   -0.00002654   -0.00001743
     atom  14 type  4   force =    -0.00020484   -0.00113080   -0.00016419
     atom  15 type  4   force =    -0.00041260    0.00001947   -0.00018914
     atom  16 type  4   force =     0.00007166    0.00177926    0.00062202
     atom  17 type  2   force =     0.00026281    0.00010726    0.00008026
     atom  18 type  2   force =     0.00045807    0.00023744    0.00021638
     atom  19 type  2   force =    -0.00009286    0.00040988    0.00007348
     atom  20 type  2   force =    -0.00044714   -0.00020389   -0.00027349
     atom  21 type  2   force =    -0.00019154   -0.00048616    0.00002254
     atom  22 type  2   force =     0.00022493   -0.00087595    0.00037911
     atom  23 type  2   force =    -0.00034725    0.00021598   -0.00006137
     atom  24 type  2   force =    -0.00048771    0.00037216   -0.00010943
     atom  25 type  2   force =    -0.00006728    0.00022469    0.00015898
     atom  26 type  2   force =     0.00035133   -0.00018160    0.00002518
     atom  27 type  2   force =     0.00043079   -0.00041783   -0.00010165
     atom  28 type  2   force =     0.00003318   -0.00042016    0.00000534

     Total force =     0.005520     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.17
   0.00000129   0.00000068  -0.00000046          0.19      0.10     -0.07
   0.00000068   0.00001536  -0.00000038          0.10      2.26     -0.06
  -0.00000046  -0.00000038   0.00000725         -0.07     -0.06      1.07


     Entering Dynamics;  it =    79   time =  0.11326 pico-seconds

  new lattice vectors (alat unit) :
   1.037403497  -0.000003919   0.000044603
  -0.000004716   1.275502786   0.000012037
   0.000073301   0.000016441   1.713803775
  new unit-cell volume =   2130.7722 (a.u.)^3
  new positions in cryst coord
C        0.640279688   0.450650424   0.625014042
C        0.859843493   0.549705792   0.124908508
C        0.359668682   0.950564880   0.875039254
C        0.140176347   0.049971804   0.375221312
N        0.862932402   0.584484116   0.625213407
N        0.637189195   0.415855715   0.125197461
N        0.137024638   0.084476108   0.874853286
N        0.362892985   0.916162421   0.374838725
O        0.010669514   0.571624404   0.518040315
O        0.886752194   0.705312167   0.730695399
O        0.489648038   0.428426529   0.017907493
O        0.613213789   0.295270444   0.230819429
O        0.989330892   0.071616656   0.982049764
O        0.113218960   0.205351322   0.769398802
O        0.510428285   0.928516207   0.482126198
O        0.386840555   0.795707374   0.269088994
H        0.583140918   0.427073698   0.741634074
H        0.495272393   0.532147627   0.562885958
H        0.687549515   0.310272563   0.567176895
H        0.917259502   0.573234993   0.241432753
H        0.004901976   0.468172520   0.062580495
H        0.812483352   0.690154285   0.067071697
H        0.416889471   0.927107471   0.758462545
H        0.504791155   0.031913175   0.937317505
H        0.312218841   0.810144507   0.932850161
H        0.082705044   0.073445097   0.258696034
H        0.995265562   0.968464905   0.437587427
H        0.187487044   0.190377418   0.432978477
  new positions in cart coord (alat unit)
C        0.664272077   0.574813639   1.071185409
C        0.892011210   0.701149953   0.214113642
C        0.373181207   1.212461130   1.499673062
C        0.145446701   0.063744796   0.643062556
N        0.895252164   0.745518015   1.071538622
N        0.661029515   0.530424684   0.214597307
N        0.142213568   0.107763358   1.499333992
N        0.376489607   1.168572461   0.642427237
O        0.011103868   0.729116996   0.887826804
O        0.919970061   0.899636172   1.252316576
O        0.507961879   0.546457606   0.030716927
O        0.636165656   0.376619666   0.395610114
O        1.026406974   0.091359513   1.683085583
O        0.117509174   0.261938390   1.318606093
O        0.529551049   1.184330936   0.826303641
O        0.401325717   1.014929880   0.461192566
H        0.605004776   0.544743600   1.271046426
H        0.513836063   0.678763094   0.964704576
H        0.713306383   0.395760149   0.972064305
H        0.951583209   0.731163205   0.413816177
H        0.005087707   0.597156363   0.107256542
H        0.842874733   0.880291632   0.114992275
H        0.432533819   1.182538999   1.299885727
H        0.523740665   0.040718776   1.606401178
H        0.323961476   1.033355690   1.598745806
H        0.085817119   0.093683355   0.443358813
H        1.032519483   1.235282978   0.749995035
H        0.194530555   0.242833311   0.742050802

     Ekin =     0.00063996 Ryd   T =   14.3 K  Etot =  -393.60535957

     second order charge density extrapolation
  NEW K-POINTS
   0.2409807   0.1960007   0.1458622   0.5000000
   0.2409933   0.1960034  -0.1458865   0.5000000
   0.2409793  -0.1960016   0.1458659   0.5000000
   0.2409918  -0.1959989  -0.1458828   0.5000000

     extrapolated charge   96.09528, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2624.35 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.74E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2626.72 secs

     total energy              =  -393.60564967 ryd
     estimated scf accuracy    <     0.00027138 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.83E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2629.08 secs

     total energy              =  -393.60600954 ryd
     estimated scf accuracy    <     0.00086444 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.83E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2630.73 secs

     total energy              =  -393.60605266 ryd
     estimated scf accuracy    <     0.00011289 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.18E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2631.95 secs

     total energy              =  -393.60603777 ryd
     estimated scf accuracy    <     0.00004448 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.63E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2633.78 secs

     total energy              =  -393.60604564 ryd
     estimated scf accuracy    <     0.00000200 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.08E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2635.25 secs

     total energy              =  -393.60604542 ryd
     estimated scf accuracy    <     0.00000084 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.79E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2636.95 secs

     total energy              =  -393.60604556 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.33E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2639.11 secs

     total energy              =  -393.60604558 ryd
     estimated scf accuracy    <     0.00000012 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.33E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2640.63 secs

     total energy              =  -393.60604557 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.30E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2642.22 secs

     total energy              =  -393.60604557 ryd
     estimated scf accuracy    <        5.9E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.12E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2643.84 secs

     total energy              =  -393.60604557 ryd
     estimated scf accuracy    <        2.7E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2645.28 secs

     total energy              =  -393.60604557 ryd
     estimated scf accuracy    <        6.6E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.89E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2647.01 secs

     total energy              =  -393.60604557 ryd
     estimated scf accuracy    <        1.4E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is   2648.90 secs

     total energy              =  -393.60604557 ryd
     estimated scf accuracy    <        3.6E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.71E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2650.82 secs

     End of self-consistent calculation

!    total energy              =  -393.60604557 ryd
     estimated scf accuracy    <        8.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00154858    0.00141910    0.00095964
     atom   2 type  1   force =    -0.00079245   -0.00159798   -0.00048243
     atom   3 type  1   force =    -0.00140317    0.00155158    0.00003462
     atom   4 type  1   force =     0.00113053   -0.00192574   -0.00035638
     atom   5 type  3   force =     0.00037809   -0.00044245    0.00025651
     atom   6 type  3   force =    -0.00032032    0.00053621    0.00002696
     atom   7 type  3   force =    -0.00007165   -0.00049707   -0.00006818
     atom   8 type  3   force =     0.00016015    0.00000865   -0.00063689
     atom   9 type  4   force =    -0.00029292    0.00000985    0.00003988
     atom  10 type  4   force =     0.00024433   -0.00109273    0.00011485
     atom  11 type  4   force =     0.00033922   -0.00003439    0.00027451
     atom  12 type  4   force =    -0.00021361    0.00112107    0.00018838
     atom  13 type  4   force =     0.00028787    0.00001125   -0.00010772
     atom  14 type  4   force =    -0.00020775   -0.00113663   -0.00016022
     atom  15 type  4   force =    -0.00028539   -0.00001482   -0.00013241
     atom  16 type  4   force =     0.00010461    0.00158202    0.00035289
     atom  17 type  2   force =     0.00043160    0.00024904   -0.00063252
     atom  18 type  2   force =    -0.00013785    0.00055692   -0.00018969
     atom  19 type  2   force =     0.00005739    0.00010465   -0.00020913
     atom  20 type  2   force =    -0.00041097   -0.00022018   -0.00016185
     atom  21 type  2   force =    -0.00089157    0.00008171    0.00047769
     atom  22 type  2   force =     0.00010050   -0.00067016    0.00012014
     atom  23 type  2   force =    -0.00033316    0.00014139    0.00023780
     atom  24 type  2   force =    -0.00050282    0.00029458   -0.00020796
     atom  25 type  2   force =     0.00007226    0.00041767   -0.00007439
     atom  26 type  2   force =     0.00036633   -0.00021128    0.00025232
     atom  27 type  2   force =     0.00048322   -0.00025464   -0.00019814
     atom  28 type  2   force =     0.00015894    0.00001243    0.00028172

     Total force =     0.005573     Total SCF correction =     0.000008


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.14
   0.00000152   0.00000036   0.00000039          0.22      0.05      0.06
   0.00000036   0.00001571  -0.00000001          0.05      2.31      0.00
   0.00000039  -0.00000001   0.00000609          0.06      0.00      0.90


     Entering Dynamics;  it =    80   time =  0.11471 pico-seconds

  new lattice vectors (alat unit) :
   1.037827019  -0.000002794   0.000044819
  -0.000003362   1.276054988   0.000010554
   0.000073656   0.000014415   1.714085709
  new unit-cell volume =   2132.9158 (a.u.)^3
  new positions in cryst coord
C        0.640371280   0.450718294   0.625049852
C        0.859804842   0.549639051   0.124893493
C        0.359589673   0.950635710   0.875040451
C        0.140254251   0.049862056   0.375205796
N        0.862955647   0.584462144   0.625222916
N        0.637169992   0.415881564   0.125198222
N        0.137018917   0.084445323   0.874850208
N        0.362902149   0.916163007   0.374817098
O        0.010584390   0.571626978   0.518047437
O        0.886780747   0.705208425   0.730703603
O        0.489687699   0.428422856   0.017927425
O        0.613183548   0.295400080   0.230835758
O        0.989408739   0.071619562   0.982031391
O        0.113189911   0.205222183   0.769385094
O        0.510342723   0.928512273   0.482101565
O        0.386845756   0.795770624   0.269099384
H        0.583206993   0.427105309   0.741570751
H        0.495246436   0.532204594   0.562868561
H        0.687566180   0.310289201   0.567142918
H        0.917109590   0.573169182   0.241397921
H        0.004778445   0.468188504   0.062621366
H        0.812509889   0.690001982   0.067089856
H        0.416747041   0.927155618   0.758527417
H        0.504579872   0.032012562   0.937263589
H        0.312252347   0.810292385   0.932828416
H        0.082841818   0.073380648   0.258755370
H        0.995540919   0.968349816   0.437518140
H        0.187501251   0.190383996   0.432994250
  new positions in cart coord (alat unit)
C        0.664639140   0.575148548   1.071422478
C        0.892336047   0.701369050   0.214122489
C        0.373253135   1.213075049   1.499920481
C        0.145587119   0.063631743   0.643141706
N        0.895642773   0.745812435   1.071730512
N        0.661280057   0.530687769   0.214633430
N        0.142266088   0.107769104   1.499575272
N        0.376654183   1.169078764   0.642494565
O        0.011021001   0.729434895   0.887984217
O        0.920376469   0.899892784   1.252535791
O        0.508211005   0.546690013   0.030755613
O        0.636394463   0.376948359   0.395702875
O        1.026907214   0.091401890   1.683331074
O        0.117527528   0.261885565   1.318799233
O        0.529679855   1.184838241   0.826396077
O        0.401496123   1.015449872   0.461285146
H        0.605321160   0.545018921   1.271146474
H        0.514019801   0.679129057   0.964832770
H        0.713615489   0.395952338   0.972165663
H        0.951816965   0.731396311   0.413823881
H        0.004962238   0.597435166   0.107343544
H        0.843247337   0.880479167   0.115041461
H        0.432564092   1.183111321   1.300209470
H        0.523735552   0.040861891   1.606573076
H        0.324129907   1.033990215   1.598970404
H        0.085994289   0.093641241   0.443533369
H        1.033228234   1.235671138   0.749998431
H        0.194625117   0.242946166   0.742199669

     Ekin =     0.00066936 Ryd   T =   14.2 K  Etot =  -393.60537621

     second order charge density extrapolation
  NEW K-POINTS
   0.2408822   0.1959158   0.1458384   0.5000000
   0.2408948   0.1959182  -0.1458623   0.5000000
   0.2408811  -0.1959169   0.1458416   0.5000000
   0.2408937  -0.1959145  -0.1458591   0.5000000

     extrapolated charge   96.09671, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2656.23 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.92E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2658.58 secs

     total energy              =  -393.60567270 ryd
     estimated scf accuracy    <     0.00029055 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.03E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2660.93 secs

     total energy              =  -393.60604837 ryd
     estimated scf accuracy    <     0.00090997 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.03E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2662.58 secs

     total energy              =  -393.60609326 ryd
     estimated scf accuracy    <     0.00011578 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2663.81 secs

     total energy              =  -393.60607968 ryd
     estimated scf accuracy    <     0.00004086 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.26E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2665.65 secs

     total energy              =  -393.60608859 ryd
     estimated scf accuracy    <     0.00000108 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2667.41 secs

     total energy              =  -393.60608869 ryd
     estimated scf accuracy    <     0.00000029 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.98E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2669.03 secs

     total energy              =  -393.60608871 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.93E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2671.16 secs

     total energy              =  -393.60608872 ryd
     estimated scf accuracy    <     0.00000008 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.93E-11,  avg # of iterations =  3.2

     total cpu time spent up to now is   2672.67 secs

     total energy              =  -393.60608870 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.36E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2674.20 secs

     total energy              =  -393.60608871 ryd
     estimated scf accuracy    <        3.7E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.90E-12,  avg # of iterations =  3.5

     total cpu time spent up to now is   2675.85 secs

     total energy              =  -393.60608871 ryd
     estimated scf accuracy    <        1.6E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.70E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2677.39 secs

     total energy              =  -393.60608871 ryd
     estimated scf accuracy    <        5.0E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.26E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2679.12 secs

     total energy              =  -393.60608871 ryd
     estimated scf accuracy    <        8.3E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.64E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2681.04 secs

     total energy              =  -393.60608871 ryd
     estimated scf accuracy    <        2.7E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.79E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2682.70 secs

     End of self-consistent calculation

!    total energy              =  -393.60608871 ryd
     estimated scf accuracy    <        2.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00100114    0.00102213   -0.00097688
     atom   2 type  1   force =    -0.00124792   -0.00163604   -0.00013030
     atom   3 type  1   force =    -0.00160898    0.00169938    0.00016670
     atom   4 type  1   force =     0.00200303   -0.00041620    0.00043605
     atom   5 type  3   force =     0.00014336   -0.00048190    0.00029725
     atom   6 type  3   force =    -0.00020318    0.00049205    0.00002655
     atom   7 type  3   force =    -0.00012984   -0.00045377   -0.00021175
     atom   8 type  3   force =     0.00019670    0.00019605   -0.00037435
     atom   9 type  4   force =    -0.00021764    0.00000844    0.00000379
     atom  10 type  4   force =     0.00028711   -0.00104838    0.00016566
     atom  11 type  4   force =     0.00034746    0.00000746    0.00026002
     atom  12 type  4   force =    -0.00019117    0.00114736    0.00016707
     atom  13 type  4   force =     0.00017725   -0.00001999    0.00003588
     atom  14 type  4   force =    -0.00017430   -0.00111810   -0.00018427
     atom  15 type  4   force =    -0.00018193   -0.00001109   -0.00008317
     atom  16 type  4   force =     0.00015575    0.00136494    0.00005132
     atom  17 type  2   force =     0.00032458    0.00021601    0.00007619
     atom  18 type  2   force =     0.00083371    0.00002558    0.00043288
     atom  19 type  2   force =    -0.00015070    0.00106878    0.00031891
     atom  20 type  2   force =    -0.00032244   -0.00019858   -0.00000067
     atom  21 type  2   force =    -0.00054927   -0.00024971    0.00020554
     atom  22 type  2   force =    -0.00002177   -0.00034218   -0.00008446
     atom  23 type  2   force =    -0.00017575    0.00011303   -0.00027850
     atom  24 type  2   force =    -0.00022695    0.00040213   -0.00002224
     atom  25 type  2   force =    -0.00003411    0.00016390    0.00015652
     atom  26 type  2   force =     0.00018123   -0.00018495   -0.00034862
     atom  27 type  2   force =    -0.00007775   -0.00051823    0.00018991
     atom  28 type  2   force =    -0.00013762   -0.00124811   -0.00029505

     Total force =     0.005466     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.18
   0.00000168   0.00000056  -0.00000048          0.25      0.08     -0.07
   0.00000056   0.00001448  -0.00000078          0.08      2.13     -0.11
  -0.00000048  -0.00000078   0.00000798         -0.07     -0.11      1.17


     Entering Dynamics;  it =    81   time =  0.11616 pico-seconds

  new lattice vectors (alat unit) :
   1.038252515  -0.000001149   0.000044450
  -0.000001383   1.276620707   0.000008523
   0.000073050   0.000011642   1.714373159
  new unit-cell volume =   2135.0942 (a.u.)^3
  new positions in cryst coord
C        0.640417353   0.450756746   0.625020273
C        0.859739805   0.549570493   0.124889729
C        0.359496152   0.950715919   0.875046439
C        0.140361990   0.049846282   0.375220579
N        0.862965058   0.584435301   0.625235313
N        0.637154738   0.415911928   0.125199452
N        0.137008730   0.084416750   0.874840069
N        0.362917440   0.916175605   0.374799691
O        0.010497861   0.571629717   0.518048218
O        0.886816880   0.705101757   0.730716352
O        0.489730797   0.428423725   0.017947110
O        0.613155724   0.295536148   0.230850672
O        0.989475914   0.071612788   0.982040655
O        0.113164212   0.205087620   0.769368325
O        0.510256135   0.928507985   0.482076654
O        0.386855692   0.795840644   0.269101145
H        0.583280915   0.427145820   0.741588477
H        0.495302258   0.532198631   0.562887253
H        0.687550477   0.310372964   0.567163878
H        0.916934011   0.573080786   0.241399339
H        0.004623913   0.468124805   0.062655019
H        0.812494746   0.689840406   0.067057181
H        0.416733037   0.927163919   0.758506392
H        0.504457596   0.032197553   0.937257928
H        0.312232276   0.810359390   0.932881244
H        0.082858349   0.073364764   0.258726626
H        0.995517655   0.968271672   0.437542394
H        0.187487226   0.190299240   0.432976621
  new positions in cart coord (alat unit)
C        0.664959962   0.575451936   1.071550289
C        0.892635378   0.701593537   0.214150499
C        0.373310392   1.213713402   1.500180210
C        0.145758530   0.063639003   0.643274753
N        0.896020507   0.746108495   1.071929979
N        0.661536080   0.530962505   0.214670447
N        0.142313448   0.107778198   1.499809142
N        0.376826057   1.169612695   0.642570471
O        0.010936483   0.729760352   0.888133298
O        0.920792260   0.900154991   1.252765929
O        0.508464950   0.546934245   0.030793464
O        0.636626928   0.377289548   0.395793969
O        1.027397495   0.091432663   1.683628733
O        0.117548946   0.261827929   1.318991183
O        0.529808647   1.185357546   0.826489871
O        0.401672453   1.015989333   0.461363760
H        0.605646459   0.545311162   1.271388947
H        0.514289198   0.679421777   0.965025350
H        0.713892015   0.396234365   0.972363737
H        0.952025885   0.731608555   0.413894189
H        0.004804719   0.597618544   0.107418278
H        0.843578658   0.880664393   0.115003026
H        0.432728250   1.183645008   1.300389425
H        0.523822789   0.041114394   1.606832532
H        0.324242972   1.034532079   1.599327351
H        0.086046688   0.093661894   0.443558291
H        1.033629333   1.236119616   0.750163441
H        0.194690449   0.242944775   0.742293454

     Ekin =     0.00068275 Ryd   T =   14.0 K  Etot =  -393.60540596

     second order charge density extrapolation
  NEW K-POINTS
   0.2407832   0.1958288   0.1458143   0.5000000
   0.2407957   0.1958307  -0.1458375   0.5000000
   0.2407827  -0.1958302   0.1458170   0.5000000
   0.2407952  -0.1958283  -0.1458348   0.5000000

     extrapolated charge   96.09815, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2688.29 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.13E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2690.65 secs

     total energy              =  -393.60569037 ryd
     estimated scf accuracy    <     0.00031028 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.23E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2692.99 secs

     total energy              =  -393.60608606 ryd
     estimated scf accuracy    <     0.00094103 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.23E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2694.64 secs

     total energy              =  -393.60613053 ryd
     estimated scf accuracy    <     0.00011829 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.23E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2695.86 secs

     total energy              =  -393.60612198 ryd
     estimated scf accuracy    <     0.00003651 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.80E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2697.69 secs

     total energy              =  -393.60612920 ryd
     estimated scf accuracy    <     0.00000242 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.52E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2699.01 secs

     total energy              =  -393.60612900 ryd
     estimated scf accuracy    <     0.00000230 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.39E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   2700.24 secs

     total energy              =  -393.60612804 ryd
     estimated scf accuracy    <     0.00000162 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.69E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2701.99 secs

     total energy              =  -393.60612852 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.58E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2703.59 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.36E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2705.02 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2706.46 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <        5.2E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.45E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2708.16 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <        1.8E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.84E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2709.48 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <        7.3E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.65E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2711.23 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <        6.0E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.28E-14,  avg # of iterations =  2.8

     total cpu time spent up to now is   2713.06 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <        1.8E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.91E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2715.38 secs

     total energy              =  -393.60612851 ryd
     estimated scf accuracy    <        4.3E-11 ryd

     iteration # 17     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.91E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2717.40 secs

     End of self-consistent calculation

!    total energy              =  -393.60612851 ryd
     estimated scf accuracy    <        5.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00084080    0.00110534    0.00001517
     atom   2 type  1   force =    -0.00142278   -0.00164179    0.00001956
     atom   3 type  1   force =    -0.00096870    0.00124659    0.00015527
     atom   4 type  1   force =     0.00060153   -0.00131270   -0.00006631
     atom   5 type  3   force =     0.00005898   -0.00047744    0.00006437
     atom   6 type  3   force =    -0.00021404    0.00043842    0.00005502
     atom   7 type  3   force =    -0.00037445   -0.00055424    0.00004813
     atom   8 type  3   force =    -0.00005677    0.00034283   -0.00034052
     atom   9 type  4   force =    -0.00024871    0.00000981    0.00015422
     atom  10 type  4   force =     0.00021747   -0.00119084    0.00008862
     atom  11 type  4   force =     0.00034852    0.00002658    0.00022889
     atom  12 type  4   force =    -0.00018632    0.00112638    0.00017297
     atom  13 type  4   force =     0.00038001    0.00005945   -0.00030153
     atom  14 type  4   force =    -0.00023442   -0.00105842   -0.00019496
     atom  15 type  4   force =     0.00002890   -0.00000777    0.00006919
     atom  16 type  4   force =     0.00011283    0.00137435   -0.00000577
     atom  17 type  2   force =     0.00049443    0.00030915   -0.00058301
     atom  18 type  2   force =     0.00090579    0.00007195    0.00039856
     atom  19 type  2   force =    -0.00006135    0.00097087    0.00019059
     atom  20 type  2   force =    -0.00028030   -0.00014644   -0.00011136
     atom  21 type  2   force =    -0.00041455   -0.00033774    0.00015086
     atom  22 type  2   force =    -0.00001653   -0.00024709   -0.00007724
     atom  23 type  2   force =    -0.00045574    0.00027765    0.00044725
     atom  24 type  2   force =    -0.00068737   -0.00001232   -0.00033920
     atom  25 type  2   force =     0.00015358    0.00084106   -0.00015276
     atom  26 type  2   force =     0.00048315   -0.00032241    0.00047488
     atom  27 type  2   force =     0.00096703    0.00014189   -0.00046257
     atom  28 type  2   force =     0.00002901   -0.00103310   -0.00009833

     Total force =     0.005159     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.90
   0.00000002  -0.00000036   0.00000044          0.00     -0.05      0.06
  -0.00000036   0.00001340  -0.00000029         -0.05      1.97     -0.04
   0.00000044  -0.00000029   0.00000494          0.06     -0.04      0.73


     Entering Dynamics;  it =    82   time =  0.11761 pico-seconds

  new lattice vectors (alat unit) :
   1.038678085  -0.000001809   0.000044628
  -0.000002176   1.277198944   0.000006287
   0.000073342   0.000008587   1.714664030
  new unit-cell volume =   2137.2994 (a.u.)^3
  new positions in cryst coord
C        0.640463181   0.450806103   0.625021662
C        0.859658619   0.549494598   0.124890538
C        0.359405922   0.950810858   0.875055342
C        0.140389631   0.049791967   0.375218126
N        0.862969739   0.584403545   0.625238317
N        0.637135667   0.415943539   0.125202460
N        0.136987268   0.084391288   0.874841934
N        0.362913226   0.916194284   0.374785973
O        0.010435068   0.571631731   0.518073037
O        0.886842423   0.704986880   0.730722679
O        0.489777673   0.428426679   0.017965907
O        0.613126911   0.295677485   0.230867085
O        0.989509608   0.071617308   0.982023911
O        0.113126439   0.204950314   0.769349171
O        0.510256472   0.928507971   0.482076879
O        0.386863388   0.795917564   0.269100863
H        0.583350697   0.427181123   0.741534093
H        0.495447139   0.532208546   0.562925236
H        0.687539188   0.310535680   0.567186618
H        0.916745982   0.573001421   0.241352594
H        0.004452805   0.468008737   0.062692763
H        0.812480033   0.689661584   0.067015107
H        0.416698108   0.927181141   0.758531547
H        0.504294086   0.032189445   0.937208119
H        0.312258767   0.810472550   0.932864078
H        0.082894608   0.073345929   0.258753344
H        0.995581053   0.968285885   0.437522544
H        0.187495799   0.190132411   0.432966511
  new positions in cart coord (alat unit)
C        0.665279930   0.575773287   1.071733579
C        0.892916531   0.701813438   0.214187133
C        0.373369164   1.214381488   1.500447937
C        0.145847044   0.063597215   0.643379602
N        0.896392340   0.746403399   1.072115839
N        0.661787131   0.531242571   0.214711205
N        0.142349652   0.107791728   1.500066641
N        0.376975508   1.170164934   0.642653982
O        0.010875429   0.730091874   0.888325260
O        0.921195848   0.900413170   1.252987904
O        0.508721721   0.547185370   0.030830046
O        0.636857774   0.377639846   0.395888708
O        1.027853812   0.091476193   1.683885686
O        0.117557933   0.261768727   1.319181688
O        0.530025551   1.185892617   0.826628493
O        0.401844528   1.016546684   0.461439839
H        0.605967040   0.545600592   1.271510556
H        0.514650213   0.679740131   0.965253110
H        0.714172810   0.396619469   0.972567127
H        0.952220415   0.731837224   0.413883127
H        0.004628611   0.597740795   0.107500166
H        0.843908618   0.880834153   0.114948989
H        0.432868807   1.184200534   1.300651184
H        0.523867883   0.041119461   1.607019759
H        0.324402992   1.035142132   1.599567511
H        0.086119630   0.093679415   0.443679212
H        1.034118202   1.236695666   0.750254688
H        0.194779119   0.242840293   0.742401665

     Ekin =     0.00068628 Ryd   T =   13.9 K  Etot =  -393.60544222

     second order charge density extrapolation
  NEW K-POINTS
   0.2406846   0.1957405   0.1457899   0.5000000
   0.2406972   0.1957420  -0.1458124   0.5000000
   0.2406839  -0.1957412   0.1457918   0.5000000
   0.2406965  -0.1957397  -0.1458105   0.5000000

     extrapolated charge   96.09908, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2722.85 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  3.03E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2725.22 secs

     total energy              =  -393.60574311 ryd
     estimated scf accuracy    <     0.00029518 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.07E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2727.57 secs

     total energy              =  -393.60612897 ryd
     estimated scf accuracy    <     0.00095409 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.07E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2729.25 secs

     total energy              =  -393.60619266 ryd
     estimated scf accuracy    <     0.00012148 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.27E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2730.47 secs

     total energy              =  -393.60616780 ryd
     estimated scf accuracy    <     0.00007749 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.07E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2731.93 secs

     total energy              =  -393.60616653 ryd
     estimated scf accuracy    <     0.00001313 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.37E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2733.90 secs

     total energy              =  -393.60617107 ryd
     estimated scf accuracy    <     0.00000095 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.92E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2735.31 secs

     total energy              =  -393.60617106 ryd
     estimated scf accuracy    <     0.00000039 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.08E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is   2736.67 secs

     total energy              =  -393.60617098 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.05E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2738.32 secs

     total energy              =  -393.60617102 ryd
     estimated scf accuracy    <        4.1E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.32E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   2740.75 secs

     total energy              =  -393.60617102 ryd
     estimated scf accuracy    <        8.3E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.64E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2742.71 secs

     total energy              =  -393.60617102 ryd
     estimated scf accuracy    <        5.1E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.27E-13,  avg # of iterations =  3.2

     total cpu time spent up to now is   2744.35 secs

     total energy              =  -393.60617102 ryd
     estimated scf accuracy    <        9.8E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2746.16 secs

     total energy              =  -393.60617102 ryd
     estimated scf accuracy    <        1.0E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2748.25 secs

     End of self-consistent calculation

!    total energy              =  -393.60617102 ryd
     estimated scf accuracy    <        7.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00111026    0.00139419    0.00002037
     atom   2 type  1   force =    -0.00154986   -0.00179621   -0.00043737
     atom   3 type  1   force =    -0.00108897    0.00060520   -0.00033114
     atom   4 type  1   force =     0.00073865   -0.00156315   -0.00013544
     atom   5 type  3   force =    -0.00001550   -0.00039356    0.00022417
     atom   6 type  3   force =    -0.00027154    0.00041206    0.00007207
     atom   7 type  3   force =    -0.00041285   -0.00047025   -0.00008243
     atom   8 type  3   force =     0.00040583    0.00023650    0.00022432
     atom   9 type  4   force =    -0.00022411   -0.00006868    0.00004375
     atom  10 type  4   force =     0.00015054   -0.00124115    0.00009221
     atom  11 type  4   force =     0.00033415    0.00003114    0.00020459
     atom  12 type  4   force =    -0.00020207    0.00105694    0.00021660
     atom  13 type  4   force =     0.00042454    0.00003384   -0.00030499
     atom  14 type  4   force =    -0.00021998   -0.00107143   -0.00014614
     atom  15 type  4   force =    -0.00067267    0.00001444   -0.00068024
     atom  16 type  4   force =     0.00007185    0.00152801    0.00011264
     atom  17 type  2   force =     0.00043060    0.00029327   -0.00021531
     atom  18 type  2   force =     0.00068348    0.00025995    0.00021576
     atom  19 type  2   force =     0.00006182    0.00055447   -0.00005704
     atom  20 type  2   force =    -0.00010750   -0.00003822    0.00030232
     atom  21 type  2   force =    -0.00038850   -0.00029801    0.00017185
     atom  22 type  2   force =    -0.00000275   -0.00015326   -0.00009550
     atom  23 type  2   force =    -0.00063250    0.00042385    0.00065802
     atom  24 type  2   force =    -0.00032693    0.00035228   -0.00000595
     atom  25 type  2   force =     0.00008285    0.00093607   -0.00012408
     atom  26 type  2   force =     0.00052402   -0.00036213    0.00042871
     atom  27 type  2   force =     0.00098223    0.00004266   -0.00043543
     atom  28 type  2   force =     0.00011492   -0.00071883    0.00006365

     Total force =     0.005346     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.91
  -0.00000061  -0.00000005   0.00000030         -0.09     -0.01      0.04
  -0.00000005   0.00001401  -0.00000012         -0.01      2.06     -0.02
   0.00000030  -0.00000012   0.00000508          0.04     -0.02      0.75


     Entering Dynamics;  it =    83   time =  0.11906 pico-seconds

  new lattice vectors (alat unit) :
   1.038294194  -0.000001859   0.000044862
  -0.000002237   1.277790291   0.000003973
   0.000073726   0.000005426   1.714958421
  new unit-cell volume =   2137.8657 (a.u.)^3
  new positions in cryst coord
C        0.640519540   0.450863555   0.625022286
C        0.859568247   0.549409465   0.124874657
C        0.359289633   0.950861915   0.875033332
C        0.140426424   0.049728784   0.375213993
N        0.862968248   0.584376019   0.625250288
N        0.637110153   0.415974784   0.125206587
N        0.136960167   0.084366371   0.874838542
N        0.362915170   0.916194841   0.374786841
O        0.010372444   0.571615355   0.518080264
O        0.886860396   0.704865171   0.730729484
O        0.489827392   0.428430459   0.017984537
O        0.613092763   0.295821781   0.230889567
O        0.989547574   0.071619706   0.982007312
O        0.113090122   0.204806477   0.769334402
O        0.510252759   0.928508041   0.482074586
O        0.386868174   0.796001618   0.269105592
H        0.583477649   0.427251793   0.741498904
H        0.495647954   0.532274312   0.562962579
H        0.687569148   0.310733226   0.567168555
H        0.916740053   0.573000340   0.241371692
H        0.004242826   0.467878133   0.062749500
H        0.812476708   0.689496646   0.066936898
H        0.416601073   0.927234380   0.758592987
H        0.504197821   0.032284098   0.937210293
H        0.312277982   0.810661081   0.932845852
H        0.082986598   0.073294080   0.258798178
H        0.995741465   0.968290210   0.437479769
H        0.187540731   0.189915460   0.432982724
  new positions in cart coord (alat unit)
C        0.665092791   0.576111274   1.071917759
C        0.892492697   0.702029160   0.214195590
C        0.373110726   1.215006203   1.500665678
C        0.145831492   0.063544733   0.643482894
N        0.896059712   0.746711792   1.072319283
N        0.661516073   0.531528036   0.214754325
N        0.142269255   0.107807022   1.500318205
N        0.376838296   1.170706231   0.642763770
O        0.010806566   0.730407343   0.888488849
O        0.920874298   0.900672188   1.253213269
O        0.508585305   0.547443468   0.030866410
O        0.636587017   0.377998312   0.395994687
O        1.027513740   0.091518454   1.684146387
O        0.117477079   0.261703693   1.319382399
O        0.529825941   1.186440227   0.826764450
O        0.401701039   1.017123880   0.461525420
H        0.605875167   0.545941132   1.271667664
H        0.514668707   0.680137082   0.965481765
H        0.713940174   0.397053698   0.972702570
H        0.951862388   0.732173877   0.413985819
H        0.004408881   0.597850468   0.107614832
H        0.843593241   0.881030973   0.114833186
H        0.432608330   1.184814430   1.300977805
H        0.523574695   0.041256454   1.607299432
H        0.324303377   1.035859340   1.599809081
H        0.086183419   0.093655714   0.443832129
H        1.033902670   1.237272352   0.750308132
H        0.194753949   0.242674132   0.742556538

     Ekin =     0.00070237 Ryd   T =   13.8 K  Etot =  -393.60546865

     second order charge density extrapolation
  NEW K-POINTS
   0.2407736   0.1956502   0.1457652   0.5000000
   0.2407862   0.1956511  -0.1457871   0.5000000
   0.2407729  -0.1956503   0.1457664   0.5000000
   0.2407855  -0.1956494  -0.1457859   0.5000000

     extrapolated charge   95.95905, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2753.68 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.66E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2756.04 secs

     total energy              =  -393.60612697 ryd
     estimated scf accuracy    <     0.00006884 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.17E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2758.37 secs

     total energy              =  -393.60620057 ryd
     estimated scf accuracy    <     0.00017452 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.17E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2760.03 secs

     total energy              =  -393.60620872 ryd
     estimated scf accuracy    <     0.00001779 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.85E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2761.68 secs

     total energy              =  -393.60621157 ryd
     estimated scf accuracy    <     0.00000061 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.36E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is   2763.78 secs

     total energy              =  -393.60621174 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2765.91 secs

     total energy              =  -393.60621176 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2767.61 secs

     total energy              =  -393.60621177 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.36E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2769.79 secs

     total energy              =  -393.60621178 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.22E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2771.43 secs

     total energy              =  -393.60621178 ryd
     estimated scf accuracy    <        3.0E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.13E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2773.21 secs

     total energy              =  -393.60621178 ryd
     estimated scf accuracy    <        1.0E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.04E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   2775.36 secs

     total energy              =  -393.60621178 ryd
     estimated scf accuracy    <        3.8E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.91E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2777.08 secs

     End of self-consistent calculation

!    total energy              =  -393.60621178 ryd
     estimated scf accuracy    <        2.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00131838    0.00129970    0.00040736
     atom   2 type  1   force =    -0.00129503   -0.00097775    0.00069823
     atom   3 type  1   force =    -0.00025232    0.00121593    0.00019523
     atom   4 type  1   force =     0.00121570   -0.00139826   -0.00043847
     atom   5 type  3   force =     0.00007852   -0.00045407    0.00036929
     atom   6 type  3   force =    -0.00015164    0.00039407    0.00071881
     atom   7 type  3   force =    -0.00031857   -0.00060362   -0.00058216
     atom   8 type  3   force =     0.00059060    0.00026826    0.00010614
     atom   9 type  4   force =     0.00035955    0.00011598   -0.00037781
     atom  10 type  4   force =     0.00024142   -0.00102732    0.00024942
     atom  11 type  4   force =    -0.00049456   -0.00011540   -0.00052742
     atom  12 type  4   force =    -0.00029587    0.00086917    0.00027790
     atom  13 type  4   force =    -0.00031304    0.00016896    0.00039373
     atom  14 type  4   force =    -0.00031212   -0.00077924   -0.00032420
     atom  15 type  4   force =    -0.00040354   -0.00013804   -0.00051367
     atom  16 type  4   force =     0.00016201    0.00139331    0.00007913
     atom  17 type  2   force =     0.00016840    0.00017077    0.00005247
     atom  18 type  2   force =    -0.00014685    0.00057772   -0.00015557
     atom  19 type  2   force =     0.00016515    0.00014408   -0.00023323
     atom  20 type  2   force =    -0.00030382   -0.00014224   -0.00050221
     atom  21 type  2   force =     0.00037509   -0.00057987   -0.00021030
     atom  22 type  2   force =    -0.00000945   -0.00025158   -0.00002228
     atom  23 type  2   force =    -0.00037824    0.00034127    0.00004133
     atom  24 type  2   force =    -0.00041142    0.00010990   -0.00024311
     atom  25 type  2   force =    -0.00017248    0.00036065    0.00019607
     atom  26 type  2   force =     0.00030288   -0.00026525    0.00006324
     atom  27 type  2   force =     0.00004741   -0.00044270    0.00004181
     atom  28 type  2   force =     0.00023384   -0.00025445    0.00024027

     Total force =     0.004834     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.53
   0.00000613  -0.00000004  -0.00000088          0.90     -0.01     -0.13
  -0.00000004   0.00001691  -0.00000065         -0.01      2.49     -0.10
  -0.00000088  -0.00000065   0.00000812         -0.13     -0.10      1.19


     Entering Dynamics;  it =    84   time =  0.12052 pico-seconds

  new lattice vectors (alat unit) :
   1.038301235  -0.000001947   0.000044688
  -0.000002342   1.278397440   0.000001196
   0.000073440   0.000001633   1.715258432
  new unit-cell volume =   2139.2702 (a.u.)^3
  new positions in cryst coord
C        0.640591622   0.450920573   0.625036029
C        0.859474392   0.549353331   0.124906377
C        0.359273005   0.950931635   0.875042144
C        0.140489284   0.049671226   0.375200168
N        0.862973993   0.584349758   0.625266391
N        0.637104139   0.415987575   0.125224677
N        0.136946155   0.084344666   0.874822582
N        0.362921340   0.916197070   0.374787405
O        0.010374117   0.571615803   0.518079312
O        0.886895704   0.704746381   0.730751539
O        0.489825059   0.428430052   0.017983117
O        0.613033202   0.295959029   0.230923172
O        0.989545882   0.071620233   0.982008466
O        0.113026084   0.204681606   0.769294245
O        0.510247315   0.928506327   0.482070285
O        0.386881350   0.796091844   0.269109421
H        0.583584864   0.427341488   0.741522607
H        0.495619820   0.532325772   0.562949445
H        0.687661984   0.310791381   0.567088936
H        0.916722239   0.572993407   0.241349219
H        0.004281026   0.467841944   0.062736955
H        0.812467698   0.689304372   0.066925170
H        0.416473571   0.927329532   0.758595611
H        0.504070601   0.032307927   0.937162972
H        0.312191015   0.810793376   0.932906029
H        0.083105954   0.073208147   0.258810082
H        0.995730856   0.968250644   0.437486765
H        0.187678148   0.189803027   0.433068688
  new positions in cart coord (alat unit)
C        0.665171919   0.576455480   1.072127484
C        0.892401209   0.702290424   0.214285781
C        0.373095641   1.215669298   1.500940608
C        0.145897635   0.063499908   0.643571590
N        0.896071513   0.747030576   1.072532712
N        0.661514237   0.531796415   0.214821651
N        0.142255411   0.107827168   1.500553031
N        0.376847054   1.171263895   0.642874570
O        0.010808168   0.730753005   0.888641055
O        0.920916920   0.900945436   1.253468215
O        0.508586281   0.547702958   0.030868095
O        0.636529396   0.378352449   0.396120666
O        1.027518662   0.091558800   1.684442608
O        0.117411140   0.261665477   1.319543736
O        0.529823646   1.186999905   0.826899034
O        0.401717282   1.017721461   0.461610444
H        0.605990342   0.546312339   1.271929494
H        0.514642768   0.680523859   0.965626567
H        0.714041207   0.397314493   0.972735180
H        0.951850216   0.732511914   0.414017935
H        0.004448506   0.598088038   0.107610841
H        0.843589515   0.881203472   0.114831094
H        0.432478562   1.185496128   1.301207239
H        0.523445877   0.041302921   1.607499254
H        0.324214930   1.036517092   1.600189854
H        0.086307850   0.093589369   0.443929977
H        1.033898438   1.237807921   0.750448518
H        0.194897813   0.242644046   0.742833333

     Ekin =     0.00057188 Ryd   T =   13.6 K  Etot =  -393.60563990

     second order charge density extrapolation
  NEW K-POINTS
   0.2407720   0.1955576   0.1457401   0.5000000
   0.2407845   0.1955579  -0.1457611   0.5000000
   0.2407713  -0.1955570   0.1457405   0.5000000
   0.2407838  -0.1955568  -0.1457608   0.5000000

     extrapolated charge   96.04847, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2782.50 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  9.23E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   2784.87 secs

     total energy              =  -393.60613457 ryd
     estimated scf accuracy    <     0.00009267 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.65E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2787.15 secs

     total energy              =  -393.60623547 ryd
     estimated scf accuracy    <     0.00023639 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.65E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2788.80 secs

     total energy              =  -393.60624602 ryd
     estimated scf accuracy    <     0.00002521 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.63E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2790.46 secs

     total energy              =  -393.60624935 ryd
     estimated scf accuracy    <     0.00000151 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.57E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   2792.14 secs

     total energy              =  -393.60624951 ryd
     estimated scf accuracy    <     0.00000032 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.35E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2793.88 secs

     total energy              =  -393.60624947 ryd
     estimated scf accuracy    <     0.00000024 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.47E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2795.66 secs

     total energy              =  -393.60624948 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.87E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2797.76 secs

     total energy              =  -393.60624949 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.43E-11,  avg # of iterations =  3.5

     total cpu time spent up to now is   2799.43 secs

     total energy              =  -393.60624949 ryd
     estimated scf accuracy    <        4.7E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.93E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   2801.16 secs

     total energy              =  -393.60624949 ryd
     estimated scf accuracy    <        1.9E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.99E-13,  avg # of iterations =  3.8

     total cpu time spent up to now is   2803.31 secs

     total energy              =  -393.60624949 ryd
     estimated scf accuracy    <        3.6E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.76E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2805.15 secs

     total energy              =  -393.60624949 ryd
     estimated scf accuracy    <        2.6E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.72E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2806.83 secs

     End of self-consistent calculation

!    total energy              =  -393.60624949 ryd
     estimated scf accuracy    <        9.9E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00079451    0.00074594   -0.00029775
     atom   2 type  1   force =    -0.00024211   -0.00158300    0.00002997
     atom   3 type  1   force =    -0.00098218    0.00053114   -0.00007250
     atom   4 type  1   force =     0.00098369   -0.00107450    0.00051667
     atom   5 type  3   force =     0.00054068   -0.00034088    0.00004195
     atom   6 type  3   force =    -0.00063525    0.00046900    0.00047117
     atom   7 type  3   force =    -0.00073007   -0.00039984   -0.00040466
     atom   8 type  3   force =     0.00074547    0.00029088    0.00021916
     atom   9 type  4   force =     0.00010566    0.00021390   -0.00001283
     atom  10 type  4   force =     0.00023168   -0.00107676    0.00015100
     atom  11 type  4   force =    -0.00018517   -0.00023996   -0.00014581
     atom  12 type  4   force =    -0.00027709    0.00079989    0.00021639
     atom  13 type  4   force =    -0.00007298    0.00027838    0.00001002
     atom  14 type  4   force =    -0.00024400   -0.00099967   -0.00002034
     atom  15 type  4   force =    -0.00043437   -0.00022211   -0.00059848
     atom  16 type  4   force =     0.00020766    0.00129832    0.00005130
     atom  17 type  2   force =     0.00016345    0.00009748   -0.00021175
     atom  18 type  2   force =     0.00039790    0.00020055    0.00028291
     atom  19 type  2   force =    -0.00010506    0.00099845    0.00035371
     atom  20 type  2   force =    -0.00032502   -0.00016660   -0.00034773
     atom  21 type  2   force =    -0.00030850   -0.00016700    0.00032663
     atom  22 type  2   force =    -0.00016693    0.00007203   -0.00014221
     atom  23 type  2   force =    -0.00028323    0.00023158    0.00014104
     atom  24 type  2   force =     0.00020108    0.00046772    0.00012925
     atom  25 type  2   force =     0.00000883    0.00071282   -0.00009004
     atom  26 type  2   force =     0.00020144   -0.00013007   -0.00006925
     atom  27 type  2   force =     0.00043512   -0.00015527   -0.00029093
     atom  28 type  2   force =    -0.00002518   -0.00085243   -0.00023691

     Total force =     0.004477     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.30
   0.00000554   0.00000046  -0.00000011          0.81      0.07     -0.02
   0.00000046   0.00001558  -0.00000090          0.07      2.29     -0.13
  -0.00000011  -0.00000090   0.00000545         -0.02     -0.13      0.80


     Entering Dynamics;  it =    85   time =  0.12197 pico-seconds

  new lattice vectors (alat unit) :
   1.038314632  -0.000001866   0.000044599
  -0.000002245   1.279019142  -0.000002219
   0.000073294  -0.000003031   1.715562223
  new unit-cell volume =   2140.7172 (a.u.)^3
  new positions in cryst coord
C        0.640662122   0.450973636   0.625019243
C        0.859461269   0.549275804   0.124906834
C        0.359217034   0.950954554   0.875039449
C        0.140549040   0.049618724   0.375220083
N        0.862997970   0.584338024   0.625267225
N        0.637080355   0.416001504   0.125234895
N        0.136913834   0.084330829   0.874812059
N        0.362932572   0.916200588   0.374789450
O        0.010375106   0.571617928   0.518079445
O        0.886929854   0.704620163   0.730764759
O        0.489822646   0.428427083   0.017982054
O        0.612970338   0.296101506   0.230952451
O        0.989545406   0.071622549   0.982008289
O        0.112984515   0.204546180   0.769292719
O        0.510239543   0.928503049   0.482063783
O        0.386900576   0.796187812   0.269112256
H        0.583639107   0.427366532   0.741477406
H        0.495654115   0.532331270   0.562964707
H        0.687647745   0.310878848   0.567114840
H        0.916663983   0.572969001   0.241313238
H        0.004255188   0.467840806   0.062751704
H        0.812457129   0.689311509   0.066919857
H        0.416328862   0.927424669   0.758640664
H        0.504090123   0.032330884   0.937170371
H        0.312196529   0.810967784   0.932887150
H        0.083243219   0.073137706   0.258779854
H        0.995773169   0.968243984   0.437468921
H        0.187669286   0.189666278   0.433037226
  new positions in cart coord (alat unit)
C        0.665253653   0.576800823   1.072286975
C        0.892399133   0.702532285   0.214322558
C        0.373042303   1.216285755   1.501198532
C        0.145961515   0.063461898   0.643719558
N        0.896107937   0.747376012   1.072722023
N        0.661498100   0.532072318   0.214875745
N        0.142223566   0.107857837   1.500800440
N        0.376863613   1.171836276   0.642988775
O        0.010809313   0.731108681   0.888796718
O        0.920964223   0.901218807   1.253710407
O        0.508590376   0.547965471   0.030870227
O        0.636472333   0.378717650   0.396239980
O        1.027531289   0.091601788   1.684740297
O        0.117369400   0.261615937   1.319774112
O        0.529822431   1.187570760   0.827031110
O        0.401742466   1.018337915   0.461694309
H        0.606054411   0.546606639   1.272075709
H        0.514684987   0.680859253   0.965821909
H        0.714035584   0.397616996   0.972950773
H        0.951802027   0.732835878   0.414027485
H        0.004421772   0.598377148   0.107653604
H        0.843589482   0.881640896   0.114839883
H        0.432333870   1.186190827   1.301511774
H        0.523472767   0.041348038   1.607796495
H        0.324224778   1.037239909   1.600438077
H        0.086451455   0.093543586   0.443956491
H        1.033955742   1.238399406   0.750547416
H        0.194891079   0.242585137   0.742910255

     Ekin =     0.00056648 Ryd   T =   13.5 K  Etot =  -393.60568301

     second order charge density extrapolation
  NEW K-POINTS
   0.2407689   0.1954630   0.1457149   0.5000000
   0.2407814   0.1954625  -0.1457348   0.5000000
   0.2407682  -0.1954616   0.1457142   0.5000000
   0.2407807  -0.1954621  -0.1457355   0.5000000

     extrapolated charge   96.06931, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2812.34 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.50E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2814.70 secs

     total energy              =  -393.60607062 ryd
     estimated scf accuracy    <     0.00015135 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2817.05 secs

     total energy              =  -393.60626318 ryd
     estimated scf accuracy    <     0.00047385 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2818.70 secs

     total energy              =  -393.60628240 ryd
     estimated scf accuracy    <     0.00005936 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2820.10 secs

     total energy              =  -393.60628192 ryd
     estimated scf accuracy    <     0.00001105 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.15E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2821.97 secs

     total energy              =  -393.60628491 ryd
     estimated scf accuracy    <     0.00000020 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.09E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2824.23 secs

     total energy              =  -393.60628498 ryd
     estimated scf accuracy    <     0.00000015 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.56E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2825.95 secs

     total energy              =  -393.60628497 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.07E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2827.80 secs

     total energy              =  -393.60628499 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2829.65 secs

     total energy              =  -393.60628499 ryd
     estimated scf accuracy    <        2.6E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.72E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   2831.38 secs

     total energy              =  -393.60628499 ryd
     estimated scf accuracy    <        3.1E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.20E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   2833.32 secs

     total energy              =  -393.60628499 ryd
     estimated scf accuracy    <        2.3E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.43E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2835.54 secs

     total energy              =  -393.60628499 ryd
     estimated scf accuracy    <        1.6E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.67E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2837.24 secs

     End of self-consistent calculation

!    total energy              =  -393.60628499 ryd
     estimated scf accuracy    <        5.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00049650    0.00069777   -0.00015985
     atom   2 type  1   force =    -0.00065659   -0.00040119   -0.00051542
     atom   3 type  1   force =    -0.00051579    0.00160215    0.00034587
     atom   4 type  1   force =     0.00063806   -0.00129833   -0.00046658
     atom   5 type  3   force =     0.00065520   -0.00049863   -0.00009148
     atom   6 type  3   force =    -0.00078320    0.00060853    0.00023132
     atom   7 type  3   force =    -0.00073330   -0.00077542    0.00008434
     atom   8 type  3   force =     0.00086097    0.00037856    0.00035360
     atom   9 type  4   force =     0.00008951    0.00032000    0.00009696
     atom  10 type  4   force =     0.00024426   -0.00101972    0.00012413
     atom  11 type  4   force =    -0.00002326   -0.00033345    0.00011388
     atom  12 type  4   force =    -0.00026497    0.00076766    0.00016531
     atom  13 type  4   force =    -0.00004766    0.00036677   -0.00011273
     atom  14 type  4   force =    -0.00029050   -0.00072829   -0.00028423
     atom  15 type  4   force =    -0.00036793   -0.00029835   -0.00059756
     atom  16 type  4   force =     0.00020718    0.00125351    0.00005174
     atom  17 type  2   force =     0.00016192    0.00015419   -0.00016966
     atom  18 type  2   force =     0.00042727    0.00019136    0.00027483
     atom  19 type  2   force =     0.00000371    0.00100427    0.00024175
     atom  20 type  2   force =    -0.00024200   -0.00021645   -0.00016248
     atom  21 type  2   force =    -0.00017000   -0.00027448    0.00023113
     atom  22 type  2   force =     0.00005314   -0.00097329    0.00033911
     atom  23 type  2   force =    -0.00004894    0.00007963   -0.00034044
     atom  24 type  2   force =    -0.00023524    0.00018183   -0.00021505
     atom  25 type  2   force =    -0.00020385    0.00009354    0.00022067
     atom  26 type  2   force =     0.00025105   -0.00018859    0.00052100
     atom  27 type  2   force =     0.00035073   -0.00018878   -0.00028367
     atom  28 type  2   force =     0.00014372   -0.00050481    0.00000350

     Total force =     0.004459     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.30
   0.00000578   0.00000058  -0.00000079          0.85      0.08     -0.12
   0.00000058   0.00001556  -0.00000063          0.08      2.29     -0.09
  -0.00000079  -0.00000063   0.00000508         -0.12     -0.09      0.75


     Entering Dynamics;  it =    86   time =  0.12342 pico-seconds

  new lattice vectors (alat unit) :
   1.038334664  -0.000001322   0.000043887
  -0.000001591   1.279655388  -0.000006081
   0.000072124  -0.000008306   1.715869538
  new unit-cell volume =   2142.2071 (a.u.)^3
  new positions in cryst coord
C        0.640722031   0.451041611   0.625007694
C        0.859420362   0.549257683   0.124887218
C        0.359201175   0.950997223   0.875046489
C        0.140583099   0.049561802   0.375203945
N        0.863024257   0.584321786   0.625264920
N        0.637049943   0.416020627   0.125240114
N        0.136886276   0.084306900   0.874814340
N        0.362949165   0.916206533   0.374793632
O        0.010376309   0.571621547   0.518080311
O        0.886969388   0.704489551   0.730776764
O        0.489822478   0.428423159   0.017983195
O        0.612905216   0.296249112   0.230976643
O        0.989544805   0.071626530   0.982007317
O        0.112925293   0.204430410   0.769257488
O        0.510230735   0.928497158   0.482055068
O        0.386921663   0.796289768   0.269115435
H        0.583708585   0.427420880   0.741433818
H        0.495728725   0.532358092   0.562993474
H        0.687650263   0.311048139   0.567144138
H        0.916585221   0.572910298   0.241282542
H        0.004229526   0.467802867   0.062773707
H        0.812464220   0.689244952   0.066938278
H        0.416330270   0.927425752   0.758626051
H        0.504067620   0.032336857   0.937158447
H        0.312151371   0.810974862   0.932917536
H        0.083281356   0.073114280   0.258832517
H        0.995842519   0.968212674   0.437434400
H        0.187730853   0.189503678   0.433040483
  new positions in cart coord (alat unit)
C        0.665328255   0.577171789   1.072457039
C        0.892374086   0.702858380   0.214324551
C        0.373032630   1.216940976   1.501475595
C        0.145999287   0.063418724   0.643806888
N        0.896152169   0.747724187   1.072907351
N        0.661479410   0.532361155   0.214921125
N        0.142196726   0.107876332   1.501072772
N        0.376888273   1.172425033   0.643107334
O        0.010810538   0.731474275   0.888955204
O        0.921022647   0.901496607   1.253952230
O        0.508600274   0.548233207   0.030875709
O        0.636416919   0.379094043   0.396350883
O        1.027549385   0.091647810   1.685039434
O        0.117309403   0.261593937   1.319949203
O        0.529823549   1.188151713   0.827160353
O        0.401772318   1.018973745   0.461779115
H        0.606137653   0.546944502   1.272226720
H        0.514772077   0.681229569   0.966041870
H        0.714051514   0.398028807   0.973173638
H        0.951738698   0.733124534   0.414046106
H        0.004395446   0.598625932   0.107708833
H        0.843613494   0.881994387   0.114888817
H        0.432343391   1.186778508   1.301715962
H        0.523458423   0.041371582   1.608063556
H        0.324183584   1.037760190   1.600773549
H        0.086492471   0.093558823   0.444126041
H        1.034047816   1.238973615   0.750618178
H        0.194958383   0.242495557   0.743048060

     Ekin =     0.00057188 Ryd   T =   13.4 K  Etot =  -393.60571312

     second order charge density extrapolation
  NEW K-POINTS
   0.2407642   0.1953661   0.1456895   0.5000000
   0.2407766   0.1953647  -0.1457079   0.5000000
   0.2407638  -0.1953641   0.1456877   0.5000000
   0.2407761  -0.1953655  -0.1457098   0.5000000

     extrapolated charge   96.06777, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2842.67 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.45E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2845.03 secs

     total energy              =  -393.60611633 ryd
     estimated scf accuracy    <     0.00014377 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2847.38 secs

     total energy              =  -393.60630045 ryd
     estimated scf accuracy    <     0.00044919 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.50E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2849.03 secs

     total energy              =  -393.60632294 ryd
     estimated scf accuracy    <     0.00005654 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.89E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2850.31 secs

     total energy              =  -393.60631571 ryd
     estimated scf accuracy    <     0.00001980 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.06E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2852.16 secs

     total energy              =  -393.60632074 ryd
     estimated scf accuracy    <     0.00000030 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.13E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2854.14 secs

     total energy              =  -393.60632080 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.97E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2856.02 secs

     total energy              =  -393.60632081 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.33E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2858.17 secs

     total energy              =  -393.60632082 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.31E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2859.80 secs

     total energy              =  -393.60632081 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.95E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2861.32 secs

     total energy              =  -393.60632082 ryd
     estimated scf accuracy    <        2.7E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.77E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2863.25 secs

     total energy              =  -393.60632082 ryd
     estimated scf accuracy    <        4.3E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.45E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2864.74 secs

     total energy              =  -393.60632082 ryd
     estimated scf accuracy    <        9.6E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2866.52 secs

     total energy              =  -393.60632082 ryd
     estimated scf accuracy    <        3.0E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.10E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   2868.32 secs

     End of self-consistent calculation

!    total energy              =  -393.60632082 ryd
     estimated scf accuracy    <        5.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00038710    0.00090130    0.00012049
     atom   2 type  1   force =    -0.00050712   -0.00069798   -0.00035759
     atom   3 type  1   force =    -0.00065942    0.00072509    0.00023511
     atom   4 type  1   force =     0.00081725   -0.00132356    0.00002632
     atom   5 type  3   force =     0.00075891   -0.00054143   -0.00011339
     atom   6 type  3   force =    -0.00086129    0.00085172    0.00007116
     atom   7 type  3   force =    -0.00078834   -0.00055660   -0.00030440
     atom   8 type  3   force =     0.00082293    0.00045908    0.00020723
     atom   9 type  4   force =     0.00008927    0.00039432    0.00015490
     atom  10 type  4   force =     0.00026182   -0.00097270    0.00008600
     atom  11 type  4   force =     0.00000434   -0.00043194    0.00022493
     atom  12 type  4   force =    -0.00019292    0.00075054    0.00010183
     atom  13 type  4   force =     0.00001905    0.00044149   -0.00024664
     atom  14 type  4   force =    -0.00019197   -0.00111602    0.00023562
     atom  15 type  4   force =    -0.00032613   -0.00033115   -0.00054621
     atom  16 type  4   force =     0.00024594    0.00115089    0.00002046
     atom  17 type  2   force =     0.00011856    0.00016641   -0.00005200
     atom  18 type  2   force =     0.00025537    0.00028976    0.00015138
     atom  19 type  2   force =     0.00014608    0.00061583   -0.00003392
     atom  20 type  2   force =    -0.00019735   -0.00017998   -0.00015265
     atom  21 type  2   force =    -0.00027055   -0.00013648    0.00026757
     atom  22 type  2   force =    -0.00001130   -0.00098116    0.00025076
     atom  23 type  2   force =    -0.00021741    0.00019323    0.00017861
     atom  24 type  2   force =    -0.00020167    0.00018492   -0.00018894
     atom  25 type  2   force =     0.00001380    0.00095288   -0.00021726
     atom  26 type  2   force =     0.00015694   -0.00015795    0.00006634
     atom  27 type  2   force =     0.00021381   -0.00021947   -0.00021779
     atom  28 type  2   force =     0.00011429   -0.00043104    0.00003209

     Total force =     0.004316     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.24
   0.00000604   0.00000046  -0.00000038          0.89      0.07     -0.06
   0.00000046   0.00001484   0.00000026          0.07      2.18      0.04
  -0.00000038   0.00000026   0.00000433         -0.06      0.04      0.64


     Entering Dynamics;  it =    87   time =  0.12487 pico-seconds

  new lattice vectors (alat unit) :
   1.038361625  -0.000000343   0.000042876
  -0.000000413   1.280305506  -0.000004916
   0.000070463  -0.000006714   1.716179859
  new unit-cell volume =   2143.7387 (a.u.)^3
  new positions in cryst coord
C        0.640763480   0.451119544   0.625015824
C        0.859388573   0.549221761   0.124873749
C        0.359161741   0.951030935   0.875054847
C        0.140630545   0.049500167   0.375205309
N        0.863056443   0.584303288   0.625262009
N        0.637016573   0.416047446   0.125241657
N        0.136852274   0.084287820   0.874806131
N        0.362971173   0.916216564   0.374796884
O        0.010377828   0.571627042   0.518081942
O        0.887015306   0.704354956   0.730785728
O        0.489822577   0.428417346   0.017985493
O        0.612853904   0.296405089   0.230992699
O        0.989545173   0.071632230   0.982004881
O        0.112901493   0.204319521   0.769275849
O        0.510220430   0.928488640   0.482044629
O        0.386950281   0.796396264   0.269116843
H        0.583781589   0.427504599   0.741415501
H        0.495804603   0.532431667   0.563020447
H        0.687714269   0.311253321   0.567132741
H        0.916490515   0.572840484   0.241238026
H        0.004164160   0.467778688   0.062812189
H        0.812461121   0.689099758   0.066965095
H        0.416317092   0.927434795   0.758636307
H        0.504030846   0.032364638   0.937137558
H        0.312155938   0.811045978   0.932903081
H        0.083344750   0.073061791   0.258844604
H        0.995915930   0.968149438   0.437388482
H        0.187795471   0.189306465   0.433051806
  new positions in cart coord (alat unit)
C        0.665388063   0.577566419   1.072664825
C        0.892364688   0.703170511   0.214339960
C        0.373001036   1.217604144   1.501762229
C        0.146051779   0.063372769   0.643925580
N        0.896208507   0.748082222   1.073096199
N        0.661462217   0.532666776   0.214962478
N        0.142163756   0.107908239   1.501330116
N        0.376921368   1.173034470   0.643229923
O        0.010812208   0.731853768   0.889119429
O        0.921093857   0.901784318   1.254194318
O        0.508614058   0.548504798   0.030885237
O        0.636380130   0.379487307   0.396449837
O        1.027574900   0.091704206   1.685339075
O        0.117286699   0.261586204   1.320219555
O        0.529826898   1.188745706   0.827292596
O        0.401812957   1.019628582   0.461865582
H        0.606228465   0.547331314   1.272425280
H        0.514863926   0.681671244   0.966262993
H        0.714135939   0.398495297   0.973329744
H        0.951665342   0.733408891   0.414044322
H        0.004328137   0.598899206   0.107794894
H        0.843632884   0.882257486   0.114955595
H        0.432340765   1.187394638   1.301969642
H        0.523432309   0.041430159   1.608318055
H        0.324196147   1.038380261   1.601038876
H        0.086560199   0.093539646   0.444227110
H        1.034151304   1.239523778   0.750675246
H        0.195030047   0.242367137   0.743201909

     Ekin =     0.00058852 Ryd   T =   13.2 K  Etot =  -393.60573229

     second order charge density extrapolation
  NEW K-POINTS
   0.2407580   0.1952665   0.1456633   0.5000000
   0.2407700   0.1952654  -0.1456815   0.5000000
   0.2407578  -0.1952653   0.1456617   0.5000000
   0.2407699  -0.1952664  -0.1456830   0.5000000

     extrapolated charge   96.06963, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2873.86 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.42E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2876.24 secs

     total energy              =  -393.60615013 ryd
     estimated scf accuracy    <     0.00013927 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.45E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2878.60 secs

     total energy              =  -393.60634043 ryd
     estimated scf accuracy    <     0.00046176 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.45E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2880.25 secs

     total energy              =  -393.60636689 ryd
     estimated scf accuracy    <     0.00006200 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.46E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2881.47 secs

     total energy              =  -393.60635581 ryd
     estimated scf accuracy    <     0.00003360 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   2883.00 secs

     total energy              =  -393.60635754 ryd
     estimated scf accuracy    <     0.00000406 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.23E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   2884.95 secs

     total energy              =  -393.60635849 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.20E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2887.19 secs

     total energy              =  -393.60635853 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.86E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2888.98 secs

     total energy              =  -393.60635852 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.86E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2890.51 secs

     total energy              =  -393.60635851 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.57E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2892.16 secs

     total energy              =  -393.60635852 ryd
     estimated scf accuracy    <        5.7E-10 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.93E-13,  avg # of iterations =  3.8

     total cpu time spent up to now is   2894.32 secs

     total energy              =  -393.60635852 ryd
     estimated scf accuracy    <        2.9E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.05E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is   2895.54 secs

     total energy              =  -393.60635852 ryd
     estimated scf accuracy    <        1.8E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.92E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2896.89 secs

     total energy              =  -393.60635852 ryd
     estimated scf accuracy    <        5.6E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.87E-14,  avg # of iterations =  2.0

     total cpu time spent up to now is   2898.53 secs

     End of self-consistent calculation

!    total energy              =  -393.60635852 ryd
     estimated scf accuracy    <        3.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00040615    0.00104401    0.00001677
     atom   2 type  1   force =    -0.00065099   -0.00109219   -0.00014642
     atom   3 type  1   force =    -0.00050052    0.00063420   -0.00003889
     atom   4 type  1   force =     0.00076925   -0.00153673   -0.00024957
     atom   5 type  3   force =     0.00079004   -0.00053341   -0.00005609
     atom   6 type  3   force =    -0.00083913    0.00102385   -0.00004053
     atom   7 type  3   force =    -0.00072317   -0.00089384    0.00008958
     atom   8 type  3   force =     0.00079626    0.00046057    0.00005847
     atom   9 type  4   force =     0.00009358    0.00043221    0.00017666
     atom  10 type  4   force =     0.00030719   -0.00087579    0.00009854
     atom  11 type  4   force =    -0.00001388   -0.00048327    0.00025557
     atom  12 type  4   force =    -0.00019060    0.00064346    0.00014684
     atom  13 type  4   force =     0.00002878    0.00046491   -0.00031892
     atom  14 type  4   force =    -0.00023816   -0.00086927   -0.00006608
     atom  15 type  4   force =    -0.00020635   -0.00035552   -0.00043611
     atom  16 type  4   force =     0.00026501    0.00108087    0.00000825
     atom  17 type  2   force =     0.00007226    0.00012041    0.00003573
     atom  18 type  2   force =     0.00018012    0.00027691    0.00013946
     atom  19 type  2   force =     0.00011775    0.00039423   -0.00010193
     atom  20 type  2   force =    -0.00008047   -0.00011067    0.00008866
     atom  21 type  2   force =    -0.00008300   -0.00021496    0.00012144
     atom  22 type  2   force =    -0.00012359   -0.00059418   -0.00001017
     atom  23 type  2   force =    -0.00031378    0.00027684    0.00044101
     atom  24 type  2   force =    -0.00024910    0.00012135   -0.00020500
     atom  25 type  2   force =    -0.00000960    0.00109473   -0.00021173
     atom  26 type  2   force =     0.00018507   -0.00014241    0.00016814
     atom  27 type  2   force =     0.00008053   -0.00023494   -0.00013750
     atom  28 type  2   force =     0.00013034   -0.00013138    0.00017382

     Total force =     0.004332     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.33
   0.00000663   0.00000045  -0.00000017          0.97      0.07     -0.02
   0.00000045   0.00001579   0.00000018          0.07      2.32      0.03
  -0.00000017   0.00000018   0.00000471         -0.02      0.03      0.69


     Entering Dynamics;  it =    88   time =  0.12632 pico-seconds

  new lattice vectors (alat unit) :
   1.038396195   0.000001057   0.000041735
   0.000001272   1.280970396  -0.000004787
   0.000068587  -0.000006538   1.716493447
  new unit-cell volume =   2145.3154 (a.u.)^3
  new positions in cryst coord
C        0.640805083   0.451205391   0.625016739
C        0.859354523   0.549175506   0.124869344
C        0.359122747   0.951070797   0.875052750
C        0.140675728   0.049427090   0.375196193
N        0.863094807   0.584282444   0.625260409
N        0.636981236   0.416082428   0.125240543
N        0.136823315   0.084258512   0.874808602
N        0.362998775   0.916229472   0.374798001
O        0.010379859   0.571634642   0.518084268
O        0.887075552   0.704220204   0.730797328
O        0.489822270   0.428409169   0.017988728
O        0.612794785   0.296558963   0.231020044
O        0.989545768   0.071639884   0.982000922
O        0.112863419   0.204210075   0.769269093
O        0.510211549   0.928476102   0.482033207
O        0.386984523   0.796507162   0.269117470
H        0.583845612   0.427590740   0.741435805
H        0.495884380   0.532532090   0.563058228
H        0.687798022   0.311477461   0.567087998
H        0.916452846   0.572797645   0.241266835
H        0.004134893   0.467709962   0.062839295
H        0.812410476   0.688915086   0.066960085
H        0.416275137   0.927464768   0.758673205
H        0.503963560   0.032389999   0.937104302
H        0.312153875   0.811203599   0.932880643
H        0.083416673   0.073017621   0.258884868
H        0.995956589   0.968048328   0.437345125
H        0.187896521   0.189229650   0.433134493
  new positions in cart coord (alat unit)
C        0.665453002   0.577977339   1.072861721
C        0.892359730   0.703477658   0.214370648
C        0.372972921   1.218288194   1.502032746
C        0.146102937   0.063312335   0.644027442
N        0.896277992   0.748445338   1.073288619
N        0.661448011   0.532989127   0.214999164
N        0.142136917   0.107927085   1.501608539
N        0.376963419   1.173660763   0.643349077
O        0.010814668   0.732243678   0.889285947
O        0.921186897   0.902081394   1.254442475
O        0.508631360   0.548779863   0.030895925
O        0.636339995   0.379882390   0.396568546
O        1.027608003   0.091763196   1.685639103
O        0.117249967   0.261582150   1.320449089
O        0.529835973   1.189347789   0.827423690
O        0.401862727   1.020300745   0.461950712
H        0.606314459   0.547726849   1.272692020
H        0.514963749   0.682154686   0.966503904
H        0.714246140   0.398990426   0.973430047
H        0.951658424   0.733736217   0.414168448
H        0.004298562   0.599122208   0.107861171
H        0.843609416   0.882480252   0.114967155
H        0.432311734   1.188050392   1.302270519
H        0.523378157   0.041485035   1.608554270
H        0.324204411   1.039122026   1.601292656
H        0.086637405   0.093531807   0.444377311
H        1.034228760   1.240039443   0.750736973
H        0.195140980   0.242394947   0.743479455

     Ekin =     0.00061420 Ryd   T =   13.1 K  Etot =  -393.60574431

     second order charge density extrapolation
  NEW K-POINTS
   0.2407498   0.1951648   0.1456369   0.5000000
   0.2407615   0.1951638  -0.1456546   0.5000000
   0.2407502  -0.1951642   0.1456354   0.5000000
   0.2407619  -0.1951653  -0.1456561   0.5000000

     extrapolated charge   96.07171, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2903.95 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.65E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2906.36 secs

     total energy              =  -393.60616731 ryd
     estimated scf accuracy    <     0.00016108 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.68E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2908.74 secs

     total energy              =  -393.60637522 ryd
     estimated scf accuracy    <     0.00049786 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.68E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2910.45 secs

     total energy              =  -393.60640031 ryd
     estimated scf accuracy    <     0.00006322 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.59E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2911.67 secs

     total energy              =  -393.60639325 ryd
     estimated scf accuracy    <     0.00002322 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.42E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2913.52 secs

     total energy              =  -393.60639744 ryd
     estimated scf accuracy    <     0.00000124 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.29E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   2914.90 secs

     total energy              =  -393.60639722 ryd
     estimated scf accuracy    <     0.00000087 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.07E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2916.32 secs

     total energy              =  -393.60639714 ryd
     estimated scf accuracy    <     0.00000023 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.44E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2918.31 secs

     total energy              =  -393.60639723 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.23E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2919.76 secs

     total energy              =  -393.60639722 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.38E-11,  avg # of iterations =  2.5

     total cpu time spent up to now is   2921.32 secs

     total energy              =  -393.60639722 ryd
     estimated scf accuracy    <        5.5E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.72E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2922.94 secs

     total energy              =  -393.60639722 ryd
     estimated scf accuracy    <        2.0E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.09E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2924.56 secs

     total energy              =  -393.60639722 ryd
     estimated scf accuracy    <        5.6E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.82E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2926.11 secs

     total energy              =  -393.60639722 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.56E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2927.84 secs

     total energy              =  -393.60639722 ryd
     estimated scf accuracy    <        1.7E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.76E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   2929.90 secs

     End of self-consistent calculation

!    total energy              =  -393.60639722 ryd
     estimated scf accuracy    <        5.2E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00036546    0.00105585    0.00037226
     atom   2 type  1   force =    -0.00033287   -0.00147807    0.00046135
     atom   3 type  1   force =    -0.00049629    0.00097283   -0.00011800
     atom   4 type  1   force =     0.00094727   -0.00074834    0.00072772
     atom   5 type  3   force =     0.00080480   -0.00044384    0.00005255
     atom   6 type  3   force =    -0.00082227    0.00091295    0.00020089
     atom   7 type  3   force =    -0.00077301   -0.00075063   -0.00013580
     atom   8 type  3   force =     0.00075327    0.00048111   -0.00006431
     atom   9 type  4   force =     0.00012541    0.00045895    0.00017775
     atom  10 type  4   force =     0.00032506   -0.00082835    0.00007272
     atom  11 type  4   force =    -0.00002493   -0.00050728    0.00026545
     atom  12 type  4   force =    -0.00016419    0.00072061   -0.00004848
     atom  13 type  4   force =     0.00004780    0.00047233   -0.00035063
     atom  14 type  4   force =    -0.00019377   -0.00103151    0.00015063
     atom  15 type  4   force =    -0.00009345   -0.00036769   -0.00032216
     atom  16 type  4   force =     0.00028369    0.00098448   -0.00005318
     atom  17 type  2   force =     0.00016883    0.00010848   -0.00038411
     atom  18 type  2   force =     0.00008180    0.00027297    0.00010767
     atom  19 type  2   force =     0.00002962    0.00024215   -0.00009041
     atom  20 type  2   force =    -0.00023769   -0.00016591   -0.00049376
     atom  21 type  2   force =    -0.00019260   -0.00007593    0.00021103
     atom  22 type  2   force =    -0.00014307   -0.00024064   -0.00018338
     atom  23 type  2   force =    -0.00028368    0.00028060    0.00026757
     atom  24 type  2   force =    -0.00014579    0.00015261   -0.00014051
     atom  25 type  2   force =    -0.00012309    0.00073472    0.00001779
     atom  26 type  2   force =     0.00012094   -0.00006613   -0.00011655
     atom  27 type  2   force =     0.00018886   -0.00007035   -0.00020601
     atom  28 type  2   force =    -0.00021612   -0.00107596   -0.00037810

     Total force =     0.004400     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.28
   0.00000682   0.00000035  -0.00000006          1.00      0.05     -0.01
   0.00000035   0.00001561  -0.00000028          0.05      2.30     -0.04
  -0.00000006  -0.00000028   0.00000365         -0.01     -0.04      0.54


     Entering Dynamics;  it =    89   time =  0.12778 pico-seconds

  new lattice vectors (alat unit) :
   1.038438601   0.000002782   0.000040544
   0.000003347   1.281649901  -0.000004865
   0.000066629  -0.000006645   1.716809568
  new unit-cell volume =   2146.9363 (a.u.)^3
  new positions in cryst coord
C        0.640841849   0.451290572   0.625039740
C        0.859340104   0.549121884   0.124882308
C        0.359090975   0.951121344   0.875048119
C        0.140730637   0.049393499   0.375222430
N        0.863140519   0.584262280   0.625262295
N        0.636939270   0.416119838   0.125246923
N        0.136785684   0.084229292   0.874804443
N        0.363030581   0.916245899   0.374796267
O        0.010383200   0.571644443   0.518087102
O        0.887144145   0.704083292   0.730806462
O        0.489821610   0.428398494   0.017992906
O        0.612748930   0.296715375   0.231011228
O        0.989547008   0.071649635   0.981995489
O        0.112836865   0.204097506   0.769281824
O        0.510206303   0.928459108   0.482022126
O        0.387026013   0.796621077   0.269112717
H        0.583869251   0.427601962   0.741401311
H        0.495932522   0.532665911   0.563097448
H        0.687833360   0.311716456   0.567020303
H        0.916435553   0.572788596   0.241242607
H        0.004068263   0.467691317   0.062883130
H        0.812313993   0.688789976   0.066883827
H        0.416199745   0.927525541   0.758714772
H        0.503899804   0.032445785   0.937066840
H        0.312107627   0.811413082   0.932886793
H        0.083442741   0.073006712   0.258866263
H        0.996046476   0.968024393   0.437286368
H        0.187868953   0.189128669   0.433105814
  new positions in cart coord (alat unit)
C        0.665518070   0.578394147   1.073097992
C        0.892382095   0.703783569   0.214431311
C        0.372955417   1.218999761   1.502300915
C        0.146165292   0.063303071   0.644190923
N        0.896362049   0.748817940   1.073488443
N        0.661432062   0.533320889   0.215048916
N        0.142102104   0.107947031   1.501877773
N        0.377013008   1.174304986   0.643464078
O        0.010818749   0.732644630   0.889454534
O        0.921295775   0.902385894   1.254688069
O        0.508652300   0.549058130   0.030908168
O        0.636318527   0.380285400   0.396625687
O        1.027649481   0.091825975   1.685939023
O        0.117226096   0.261576751   1.320713978
O        0.529853145   1.189957741   0.827556366
O        0.401923348   1.020988614   0.462027103
H        0.606363199   0.548032710   1.272866456
H        0.515034776   0.682688851   0.966748601
H        0.714311536   0.399509510   0.973492252
H        0.951680045   0.734115394   0.414201984
H        0.004230397   0.599416124   0.107956249
H        0.843544968   0.882789421   0.114856378
H        0.432251539   1.188759134   1.302581142
H        0.523331552   0.041579313   1.608785589
H        0.324169481   1.039942167   1.601597678
H        0.086667656   0.093567558   0.444427105
H        1.034365486   1.240668233   0.750773094
H        0.195119863   0.242394384   0.743566902

     Ekin =     0.00064655 Ryd   T =   13.0 K  Etot =  -393.60575068

     second order charge density extrapolation
  NEW K-POINTS
   0.2407399   0.1950610   0.1456104   0.5000000
   0.2407512   0.1950599  -0.1456275   0.5000000
   0.2407409  -0.1950611   0.1456088   0.5000000
   0.2407523  -0.1950623  -0.1456290   0.5000000

     extrapolated charge   96.07364, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2935.32 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.66E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2937.69 secs

     total energy              =  -393.60619776 ryd
     estimated scf accuracy    <     0.00016461 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.71E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2940.04 secs

     total energy              =  -393.60641366 ryd
     estimated scf accuracy    <     0.00052208 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.71E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2941.69 secs

     total energy              =  -393.60643982 ryd
     estimated scf accuracy    <     0.00006733 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.01E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2942.92 secs

     total energy              =  -393.60643106 ryd
     estimated scf accuracy    <     0.00002569 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.68E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2944.77 secs

     total energy              =  -393.60643600 ryd
     estimated scf accuracy    <     0.00000087 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2946.50 secs

     total energy              =  -393.60643608 ryd
     estimated scf accuracy    <     0.00000016 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.68E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   2948.36 secs

     total energy              =  -393.60643609 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.36E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2950.24 secs

     total energy              =  -393.60643611 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.53E-11,  avg # of iterations =  3.8

     total cpu time spent up to now is   2951.85 secs

     total energy              =  -393.60643610 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.05E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2953.33 secs

     total energy              =  -393.60643610 ryd
     estimated scf accuracy    <        5.1E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.30E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2954.83 secs

     total energy              =  -393.60643610 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.11E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   2956.21 secs

     total energy              =  -393.60643610 ryd
     estimated scf accuracy    <        4.1E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.23E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2957.87 secs

     total energy              =  -393.60643610 ryd
     estimated scf accuracy    <        1.4E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.46E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   2959.68 secs

     End of self-consistent calculation

!    total energy              =  -393.60643610 ryd
     estimated scf accuracy    <        6.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00024148    0.00123425   -0.00028013
     atom   2 type  1   force =    -0.00084087   -0.00077325   -0.00001499
     atom   3 type  1   force =    -0.00060476    0.00142134    0.00002117
     atom   4 type  1   force =     0.00080542   -0.00076582   -0.00056617
     atom   5 type  3   force =     0.00075186   -0.00046604    0.00018669
     atom   6 type  3   force =    -0.00064957    0.00111589   -0.00004214
     atom   7 type  3   force =    -0.00068815   -0.00076474   -0.00002505
     atom   8 type  3   force =     0.00073430    0.00058881   -0.00011663
     atom   9 type  4   force =     0.00011611    0.00045915    0.00018007
     atom  10 type  4   force =     0.00034783   -0.00070721    0.00012968
     atom  11 type  4   force =    -0.00001673   -0.00045829    0.00025539
     atom  12 type  4   force =    -0.00022892    0.00037346    0.00034552
     atom  13 type  4   force =     0.00002364    0.00044644   -0.00035664
     atom  14 type  4   force =    -0.00023890   -0.00091476    0.00000256
     atom  15 type  4   force =     0.00001322   -0.00038047   -0.00023905
     atom  16 type  4   force =     0.00021724    0.00099901   -0.00001284
     atom  17 type  2   force =     0.00016630    0.00009826   -0.00014070
     atom  18 type  2   force =     0.00025038    0.00009961    0.00028178
     atom  19 type  2   force =    -0.00003633    0.00015156   -0.00005427
     atom  20 type  2   force =    -0.00025790   -0.00012910   -0.00040138
     atom  21 type  2   force =     0.00002595   -0.00021839    0.00006595
     atom  22 type  2   force =     0.00011285   -0.00075397    0.00020580
     atom  23 type  2   force =    -0.00017579    0.00019431   -0.00004928
     atom  24 type  2   force =    -0.00008548    0.00015045   -0.00010981
     atom  25 type  2   force =    -0.00016419    0.00029962    0.00021676
     atom  26 type  2   force =     0.00035532   -0.00020395    0.00061970
     atom  27 type  2   force =    -0.00010707   -0.00021428    0.00004501
     atom  28 type  2   force =    -0.00006724   -0.00088189   -0.00014698

     Total force =     0.004260     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.34
   0.00000704   0.00000096  -0.00000059          1.04      0.14     -0.09
   0.00000096   0.00001619  -0.00000019          0.14      2.38     -0.03
  -0.00000059  -0.00000019   0.00000401         -0.09     -0.03      0.59


     Entering Dynamics;  it =    90   time =  0.12923 pico-seconds

  new lattice vectors (alat unit) :
   1.038489107   0.000005418   0.000038889
   0.000006519   1.282344562  -0.000005007
   0.000063910  -0.000006839   1.717128476
  new unit-cell volume =   2148.6035 (a.u.)^3
  new positions in cryst coord
C        0.640862298   0.451375295   0.625024625
C        0.859291927   0.549087687   0.124881373
C        0.359058748   0.951182569   0.875048924
C        0.140763048   0.049368531   0.375207453
N        0.863188585   0.584238279   0.625269615
N        0.636904385   0.416168566   0.125245357
N        0.136745972   0.084193687   0.874803657
N        0.363064745   0.916268093   0.374792948
O        0.010386977   0.571656516   0.518090650
O        0.887227985   0.703950862   0.730825312
O        0.489821039   0.428385739   0.017998243
O        0.612691118   0.296784570   0.231064444
O        0.989547752   0.071661311   0.981988484
O        0.112798826   0.203982719   0.769281854
O        0.510207310   0.928438500   0.482012462
O        0.387059023   0.796741607   0.269111601
H        0.583925694   0.427628828   0.741374821
H        0.496034127   0.532694919   0.563166406
H        0.687761189   0.311949993   0.566957005
H        0.916386555   0.572769356   0.241197707
H        0.004078043   0.467646870   0.062891292
H        0.812341944   0.688654672   0.066913949
H        0.416123264   0.927594148   0.758698355
H        0.503846073   0.032523371   0.937024707
H        0.312002155   0.811560805   0.932972412
H        0.083470311   0.072993853   0.258898536
H        0.996036563   0.968014162   0.437290129
H        0.187854633   0.188953896   0.433085991
  new positions in cart coord (alat unit)
C        0.665571403   0.578817853   1.073270244
C        0.892376866   0.704123411   0.214468029
C        0.372940724   1.219739756   1.502580627
C        0.146205193   0.063305663   0.644284628
N        0.896455713   0.749195181   1.073698905
N        0.661428983   0.533674092   0.215085054
N        0.142065660   0.107960074   1.502155167
N        0.377068709   1.174970811   0.643577176
O        0.010823600   0.733057138   0.889625751
O        0.921427893   0.902707369   1.254951934
O        0.508677756   0.549340654   0.030922199
O        0.636289754   0.380581819   0.396789678
O        1.027697787   0.091893138   1.686238513
O        0.117190846   0.261571481   1.320959143
O        0.529881592   1.190577529   0.827692517
O        0.401978972   1.021697523   0.462110257
H        0.606450641   0.548365596   1.273056384
H        0.515165502   0.683097269   0.967045697
H        0.714270770   0.400027226   0.973563202
H        0.951676604   0.734490984   0.414200220
H        0.004242071   0.599684013   0.107990245
H        0.843617025   0.883096518   0.114927990
H        0.432194012   1.189492377   1.302794088
H        0.523298755   0.041702490   1.609011239
H        0.324075756   1.040695895   1.602041565
H        0.086700031   0.093601953   0.444564929
H        1.034407378   1.241330103   0.750917221
H        0.195113900   0.242302057   0.743670647

     Ekin =     0.00066985 Ryd   T =   12.9 K  Etot =  -393.60576625

     second order charge density extrapolation
  NEW K-POINTS
   0.2407279   0.1949547   0.1455837   0.5000000
   0.2407388   0.1949536  -0.1456001   0.5000000
   0.2407299  -0.1949561   0.1455822   0.5000000
   0.2407408  -0.1949572  -0.1456016   0.5000000

     extrapolated charge   96.07557, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2965.12 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.89E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2967.49 secs

     total energy              =  -393.60621532 ryd
     estimated scf accuracy    <     0.00018409 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.92E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   2969.83 secs

     total energy              =  -393.60644677 ryd
     estimated scf accuracy    <     0.00056575 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.92E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   2971.48 secs

     total energy              =  -393.60647779 ryd
     estimated scf accuracy    <     0.00006963 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.25E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   2972.70 secs

     total energy              =  -393.60646773 ryd
     estimated scf accuracy    <     0.00002742 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.86E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   2974.53 secs

     total energy              =  -393.60647357 ryd
     estimated scf accuracy    <     0.00000064 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.67E-10,  avg # of iterations =  2.2

     total cpu time spent up to now is   2976.33 secs

     total energy              =  -393.60647368 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.18E-10,  avg # of iterations =  3.2

     total cpu time spent up to now is   2978.27 secs

     total energy              =  -393.60647367 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.06E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   2980.11 secs

     total energy              =  -393.60647369 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.09E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   2981.82 secs

     total energy              =  -393.60647369 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.04E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   2983.30 secs

     total energy              =  -393.60647369 ryd
     estimated scf accuracy    <        9.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.97E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2985.02 secs

     total energy              =  -393.60647369 ryd
     estimated scf accuracy    <        6.0E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.21E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is   2986.52 secs

     total energy              =  -393.60647369 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   2988.09 secs

     total energy              =  -393.60647369 ryd
     estimated scf accuracy    <        2.5E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.66E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   2989.93 secs

     End of self-consistent calculation

!    total energy              =  -393.60647369 ryd
     estimated scf accuracy    <        2.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00064949    0.00111558    0.00036916
     atom   2 type  1   force =    -0.00040825   -0.00140786   -0.00017353
     atom   3 type  1   force =    -0.00076475    0.00099753    0.00002488
     atom   4 type  1   force =     0.00043553   -0.00155580   -0.00024270
     atom   5 type  3   force =     0.00074745   -0.00039756    0.00016352
     atom   6 type  3   force =    -0.00086043    0.00016026    0.00097053
     atom   7 type  3   force =    -0.00062964   -0.00055529   -0.00015601
     atom   8 type  3   force =     0.00058843    0.00070493   -0.00014695
     atom   9 type  4   force =     0.00009079    0.00046057    0.00026233
     atom  10 type  4   force =     0.00026945   -0.00078898    0.00004293
     atom  11 type  4   force =     0.00006844   -0.00046764    0.00041381
     atom  12 type  4   force =     0.00001227    0.00142377   -0.00087974
     atom  13 type  4   force =    -0.00003254    0.00041256   -0.00033069
     atom  14 type  4   force =    -0.00023808   -0.00098339    0.00007216
     atom  15 type  4   force =     0.00000627   -0.00034981   -0.00022555
     atom  16 type  4   force =     0.00021561    0.00093265   -0.00005988
     atom  17 type  2   force =     0.00020686    0.00010371   -0.00026825
     atom  18 type  2   force =    -0.00031652    0.00055257   -0.00008945
     atom  19 type  2   force =     0.00010461   -0.00018089   -0.00017869
     atom  20 type  2   force =    -0.00020617   -0.00015026   -0.00018392
     atom  21 type  2   force =    -0.00035583    0.00003938    0.00031743
     atom  22 type  2   force =    -0.00003658   -0.00043568   -0.00004943
     atom  23 type  2   force =    -0.00025030    0.00013489    0.00031071
     atom  24 type  2   force =    -0.00005773    0.00011099   -0.00010159
     atom  25 type  2   force =     0.00008976    0.00070811   -0.00012709
     atom  26 type  2   force =     0.00031543   -0.00020929    0.00039634
     atom  27 type  2   force =     0.00025004    0.00000961   -0.00024376
     atom  28 type  2   force =     0.00010640   -0.00038464    0.00011344

     Total force =     0.004617     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.22
   0.00000664   0.00000029   0.00000049          0.98      0.04      0.07
   0.00000029   0.00001578   0.00000092          0.04      2.32      0.13
   0.00000049   0.00000092   0.00000254          0.07      0.13      0.37


     Entering Dynamics;  it =    91   time =  0.13068 pico-seconds

  new lattice vectors (alat unit) :
   1.038547263   0.000008323   0.000039642
   0.000010014   1.283053983  -0.000004890
   0.000065148  -0.000006679   1.717449158
  new unit-cell volume =   2150.3141 (a.u.)^3
  new positions in cryst coord
C        0.640911611   0.451442134   0.625041979
C        0.859274486   0.549036795   0.124876605
C        0.359003472   0.951239665   0.875050009
C        0.140776985   0.049326000   0.375202873
N        0.863243861   0.584214800   0.625276889
N        0.636880335   0.416171045   0.125262314
N        0.136698516   0.084160353   0.874796441
N        0.363096131   0.916298639   0.374788167
O        0.010390252   0.571670006   0.518096467
O        0.887290543   0.703807188   0.730831056
O        0.489823439   0.428373018   0.018006785
O        0.612691630   0.296808449   0.231052891
O        0.989546357   0.071674914   0.981980303
O        0.112762289   0.203863290   0.769288615
O        0.510207800   0.928416408   0.482001722
O        0.387095429   0.796865757   0.269105450
H        0.583989422   0.427654407   0.741324134
H        0.496009776   0.532722351   0.563160182
H        0.687768494   0.311938490   0.566950604
H        0.916308929   0.572722870   0.241157554
H        0.004045446   0.467652638   0.062908010
H        0.812322494   0.688495254   0.066897478
H        0.416069610   0.927616098   0.758741258
H        0.503794226   0.032603506   0.936969237
H        0.312031314   0.811725626   0.932947524
H        0.083536586   0.072957874   0.258947182
H        0.996054341   0.968017453   0.437280221
H        0.187917393   0.188786093   0.433127219
  new positions in cart coord (alat unit)
C        0.665662241   0.579225787   1.073501020
C        0.892410799   0.704450164   0.214500599
C        0.372908607   1.220488984   1.502863481
C        0.146228490   0.063286586   0.644397198
N        0.896566135   0.749582135   1.073912630
N        0.661442657   0.533974380   0.215154868
N        0.142025703   0.107977571   1.502423418
N        0.377126086   1.175661137   0.643689535
O        0.010830246   0.733480104   0.889801956
O        0.921547825   0.903025119   1.255196914
O        0.508710255   0.549629663   0.030943061
O        0.636327240   0.380824818   0.396844430
O        1.027755353   0.091964461   1.686540121
O        0.117161125   0.261563406   1.321217558
O        0.529915613   1.191209397   0.827829137
O        0.402042410   1.022423207   0.462186377
H        0.606553194   0.548703599   1.273207569
H        0.515171619   0.683511901   0.967216039
H        0.714320147   0.400235860   0.973734577
H        0.951651577   0.734840374   0.414209362
H        0.004210169   0.600023193   0.108039183
H        0.843646556   0.883382891   0.114921853
H        0.432166674   1.190179924   1.303111492
H        0.523275483   0.041829992   1.609216839
H        0.324128175   1.041484163   1.602298340
H        0.086774293   0.093607856   0.444731575
H        1.034487691   1.242024018   0.751041300
H        0.195191202   0.242221419   0.743880504

     Ekin =     0.00067403 Ryd   T =   12.7 K  Etot =  -393.60579966

     second order charge density extrapolation
  NEW K-POINTS
   0.2407138   0.1948463   0.1455563   0.5000000
   0.2407249   0.1948452  -0.1455731   0.5000000
   0.2407169  -0.1948489   0.1455548   0.5000000
   0.2407280  -0.1948500  -0.1455746   0.5000000

     extrapolated charge   96.07731, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   2995.42 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.90E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   2997.78 secs

     total energy              =  -393.60624204 ryd
     estimated scf accuracy    <     0.00018682 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.95E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3000.14 secs

     total energy              =  -393.60648400 ryd
     estimated scf accuracy    <     0.00058715 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.95E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3001.79 secs

     total energy              =  -393.60651441 ryd
     estimated scf accuracy    <     0.00007479 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.79E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3003.01 secs

     total energy              =  -393.60650406 ryd
     estimated scf accuracy    <     0.00002916 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.04E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3004.83 secs

     total energy              =  -393.60650993 ryd
     estimated scf accuracy    <     0.00000084 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.72E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3006.56 secs

     total energy              =  -393.60651002 ryd
     estimated scf accuracy    <     0.00000017 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.80E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3008.43 secs

     total energy              =  -393.60651003 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.27E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3010.33 secs

     total energy              =  -393.60651005 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.05E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3011.98 secs

     total energy              =  -393.60651004 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.80E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3013.54 secs

     total energy              =  -393.60651004 ryd
     estimated scf accuracy    <        2.8E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.96E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3015.26 secs

     total energy              =  -393.60651005 ryd
     estimated scf accuracy    <        4.6E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.78E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3016.74 secs

     total energy              =  -393.60651005 ryd
     estimated scf accuracy    <        1.3E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.31E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3018.42 secs

     total energy              =  -393.60651005 ryd
     estimated scf accuracy    <        4.3E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.51E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   3020.27 secs

     End of self-consistent calculation

!    total energy              =  -393.60651005 ryd
     estimated scf accuracy    <        7.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00057395    0.00030097   -0.00093112
     atom   2 type  1   force =    -0.00067877   -0.00153779   -0.00019835
     atom   3 type  1   force =    -0.00055897    0.00135127   -0.00005246
     atom   4 type  1   force =     0.00068768   -0.00164321    0.00028756
     atom   5 type  3   force =     0.00057164   -0.00063006    0.00000704
     atom   6 type  3   force =    -0.00090559   -0.00001257    0.00078451
     atom   7 type  3   force =    -0.00055678   -0.00059337   -0.00007368
     atom   8 type  3   force =     0.00049494    0.00060324   -0.00018981
     atom   9 type  4   force =     0.00013361    0.00046350    0.00024413
     atom  10 type  4   force =     0.00028740   -0.00059787    0.00023004
     atom  11 type  4   force =     0.00021275   -0.00048878    0.00071279
     atom  12 type  4   force =     0.00003747    0.00170729   -0.00111740
     atom  13 type  4   force =    -0.00008066    0.00037525   -0.00031085
     atom  14 type  4   force =    -0.00025041   -0.00089243   -0.00004918
     atom  15 type  4   force =    -0.00001503   -0.00029445   -0.00024298
     atom  16 type  4   force =     0.00019393    0.00096294   -0.00003096
     atom  17 type  2   force =     0.00009651    0.00012758    0.00018806
     atom  18 type  2   force =     0.00014126    0.00028617    0.00021280
     atom  19 type  2   force =    -0.00010523    0.00091498    0.00034081
     atom  20 type  2   force =    -0.00008960   -0.00009334    0.00003452
     atom  21 type  2   force =    -0.00026269   -0.00006736    0.00027650
     atom  22 type  2   force =    -0.00008680   -0.00034145   -0.00007222
     atom  23 type  2   force =    -0.00023416    0.00015758    0.00013052
     atom  24 type  2   force =    -0.00011221    0.00003756   -0.00009816
     atom  25 type  2   force =    -0.00002986    0.00038252    0.00014832
     atom  26 type  2   force =     0.00019222   -0.00012033    0.00002553
     atom  27 type  2   force =     0.00029131    0.00000277   -0.00029665
     atom  28 type  2   force =     0.00005209   -0.00036060    0.00004068

     Total force =     0.004806     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.17
   0.00000596   0.00000053   0.00000026          0.88      0.08      0.04
   0.00000053   0.00001490   0.00000065          0.08      2.19      0.10
   0.00000026   0.00000065   0.00000297          0.04      0.10      0.44


     Entering Dynamics;  it =    92   time =  0.13213 pico-seconds

  new lattice vectors (alat unit) :
   1.038612285   0.000011735   0.000039846
   0.000014119   1.283777338  -0.000004424
   0.000065483  -0.000006043   1.717771903
  new unit-cell volume =   2152.0654 (a.u.)^3
  new positions in cryst coord
C        0.640926933   0.451447548   0.625025746
C        0.859242562   0.548979113   0.124871018
C        0.358966245   0.951312976   0.875047812
C        0.140802616   0.049277219   0.375209709
N        0.863287201   0.584175975   0.625277073
N        0.636846329   0.416170495   0.125279941
N        0.136651311   0.084119942   0.874792744
N        0.363130249   0.916331987   0.374780209
O        0.010395933   0.571685737   0.518102673
O        0.887368291   0.703683216   0.730868831
O        0.489829719   0.428361663   0.018019383
O        0.612692522   0.296840572   0.231037121
O        0.989542281   0.071689923   0.981970952
O        0.112718929   0.203741771   0.769283304
O        0.510206403   0.928394981   0.481988299
O        0.387128496   0.796995386   0.269102323
H        0.583992293   0.427659672   0.741334051
H        0.496033811   0.532746183   0.563178318
H        0.687758994   0.311995898   0.566967647
H        0.916251453   0.572673908   0.241173625
H        0.003993295   0.467640095   0.062941745
H        0.812265184   0.688317784   0.066868863
H        0.415983158   0.927663529   0.758768672
H        0.503694903   0.032628401   0.936917366
H        0.312013695   0.811882725   0.932997312
H        0.083630076   0.072910876   0.258951147
H        0.996099250   0.968017694   0.437252470
H        0.187953127   0.188582516   0.433143698
  new positions in cart coord (alat unit)
C        0.665721888   0.579561875   1.073675206
C        0.892435809   0.704776272   0.214531734
C        0.372897485   1.221272965   1.503142640
C        0.146264593   0.063260362   0.644530088
N        0.896669886   0.749958229   1.074115201
N        0.661450501   0.534276967   0.215225898
N        0.141986202   0.107987593   1.502699469
N        0.377189017   1.176368235   0.643797328
O        0.010839343   0.733914185   0.889980100
O        0.921689402   0.903378562   1.255498188
O        0.508750392   0.549926634   0.030970812
O        0.636369300   0.381082993   0.396892175
O        1.027816083   0.092039576   1.686841223
O        0.117124516   0.261555742   1.321456835
O        0.529951308   1.191855511   0.827962179
O        0.402105286   1.023167532   0.462268310
H        0.606596152   0.549022168   1.273464181
H        0.515231210   0.683929894   0.967429299
H        0.714356472   0.400537908   0.973947118
H        0.951653894   0.735195079   0.414315252
H        0.004158209   0.600345423   0.108117651
H        0.843642696   0.883655900   0.114894775
H        0.432108002   1.190913712   1.303403977
H        0.523205527   0.041887851   1.609430252
H        0.324133815   1.042274667   1.602685409
H        0.086877211   0.093600747   0.444822014
H        1.034603218   1.242728225   0.751135415
H        0.195241453   0.242097548   0.744048729

     Ekin =     0.00067640 Ryd   T =   12.6 K  Etot =  -393.60583364

     second order charge density extrapolation
  NEW K-POINTS
   0.2406980   0.1947357   0.1455289   0.5000000
   0.2407092   0.1947347  -0.1455459   0.5000000
   0.2407024  -0.1947400   0.1455275   0.5000000
   0.2407136  -0.1947410  -0.1455472   0.5000000

     extrapolated charge   96.07899, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3025.71 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.94E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3028.07 secs

     total energy              =  -393.60626993 ryd
     estimated scf accuracy    <     0.00018960 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.97E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3030.41 secs

     total energy              =  -393.60652060 ryd
     estimated scf accuracy    <     0.00060406 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.97E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3032.06 secs

     total energy              =  -393.60655413 ryd
     estimated scf accuracy    <     0.00007842 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.17E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3033.29 secs

     total energy              =  -393.60654317 ryd
     estimated scf accuracy    <     0.00003714 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.87E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3034.83 secs

     total energy              =  -393.60654572 ryd
     estimated scf accuracy    <     0.00000490 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.10E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is   3036.46 secs

     total energy              =  -393.60654588 ryd
     estimated scf accuracy    <     0.00000078 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3038.38 secs

     total energy              =  -393.60654616 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.94E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3040.41 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.94E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3042.19 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.86E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3043.68 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <        3.9E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.10E-12,  avg # of iterations =  2.2

     total cpu time spent up to now is   3045.16 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.28E-12,  avg # of iterations =  2.2

     total cpu time spent up to now is   3046.52 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <        6.5E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.81E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3047.87 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <        2.4E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.48E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3049.68 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <        2.4E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.48E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3051.66 secs

     total energy              =  -393.60654614 ryd
     estimated scf accuracy    <        1.3E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.38E-14,  avg # of iterations =  3.2

     total cpu time spent up to now is   3053.29 secs

     End of self-consistent calculation

!    total energy              =  -393.60654614 ryd
     estimated scf accuracy    <        9.2E-13 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00049137    0.00048342   -0.00035026
     atom   2 type  1   force =    -0.00080537   -0.00152887    0.00041599
     atom   3 type  1   force =    -0.00098875    0.00086263    0.00002816
     atom   4 type  1   force =     0.00079854   -0.00189146   -0.00013915
     atom   5 type  3   force =     0.00055283   -0.00036197    0.00050439
     atom   6 type  3   force =    -0.00080970   -0.00007962    0.00059626
     atom   7 type  3   force =    -0.00049974   -0.00035886   -0.00020550
     atom   8 type  3   force =     0.00040718    0.00053344   -0.00011581
     atom   9 type  4   force =     0.00008065    0.00046408    0.00031299
     atom  10 type  4   force =     0.00008122   -0.00112231   -0.00038684
     atom  11 type  4   force =     0.00023210   -0.00051445    0.00089144
     atom  12 type  4   force =     0.00000961    0.00183918   -0.00120188
     atom  13 type  4   force =    -0.00011568    0.00032636   -0.00029483
     atom  14 type  4   force =    -0.00023762   -0.00099486    0.00004283
     atom  15 type  4   force =     0.00001753   -0.00023694   -0.00022617
     atom  16 type  4   force =     0.00018967    0.00092361   -0.00009635
     atom  17 type  2   force =     0.00026135    0.00022998   -0.00033102
     atom  18 type  2   force =     0.00023366    0.00016916    0.00024976
     atom  19 type  2   force =    -0.00007484    0.00099941    0.00029777
     atom  20 type  2   force =    -0.00018190   -0.00010518   -0.00040621
     atom  21 type  2   force =    -0.00011839   -0.00018712    0.00018726
     atom  22 type  2   force =    -0.00008766   -0.00025676   -0.00006176
     atom  23 type  2   force =    -0.00018701    0.00011449    0.00002092
     atom  24 type  2   force =     0.00023096    0.00029116    0.00012034
     atom  25 type  2   force =     0.00004856    0.00057591   -0.00001847
     atom  26 type  2   force =     0.00018484   -0.00009684    0.00019966
     atom  27 type  2   force =     0.00016342   -0.00011376   -0.00023426
     atom  28 type  2   force =     0.00012317    0.00003618    0.00020071

     Total force =     0.004985     Total SCF correction =     0.000002


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.05
   0.00000582   0.00000033   0.00000023          0.86      0.05      0.03
   0.00000033   0.00001445   0.00000090          0.05      2.13      0.13
   0.00000023   0.00000090   0.00000121          0.03      0.13      0.18


     Entering Dynamics;  it =    93   time =  0.13358 pico-seconds

  new lattice vectors (alat unit) :
   1.038684018   0.000015464   0.000040232
   0.000018606   1.284514211  -0.000003315
   0.000066117  -0.000004527   1.718095497
  new unit-cell volume =   2153.8551 (a.u.)^3
  new positions in cryst coord
C        0.640947551   0.451464226   0.625017316
C        0.859202512   0.548918267   0.124883995
C        0.358891574   0.951363961   0.875049164
C        0.140834222   0.049216944   0.375206031
N        0.863323994   0.584157134   0.625297756
N        0.636804853   0.416167130   0.125298290
N        0.136596795   0.084089142   0.874779080
N        0.363166136   0.916369622   0.374774100
O        0.010399578   0.571702844   0.518111392
O        0.887377308   0.703580428   0.730841115
O        0.489836801   0.428349041   0.018035876
O        0.612692759   0.296881705   0.231016971
O        0.989535295   0.071705580   0.981960280
O        0.112680554   0.203614808   0.769287622
O        0.510208415   0.928373941   0.481973031
O        0.387163217   0.797128270   0.269091599
H        0.584012164   0.427673256   0.741315817
H        0.496086554   0.532774611   0.563211790
H        0.687746860   0.312133124   0.566997570
H        0.916230024   0.572664486   0.241142390
H        0.003956453   0.467588510   0.062978301
H        0.812182975   0.688125973   0.066834024
H        0.415872952   0.927717595   0.758775056
H        0.503711541   0.032643029   0.936922999
H        0.312035315   0.812079712   0.932990923
H        0.083700273   0.072881585   0.258998785
H        0.996144775   0.967989384   0.437211862
H        0.187964174   0.188590228   0.433155009
  new positions in cart coord (alat unit)
C        0.665791702   0.579919296   1.073863726
C        0.892458388   0.705106036   0.214595378
C        0.372850499   1.222042116   1.503429313
C        0.146307979   0.063220343   0.644645296
N        0.896773047   0.750368660   1.074354055
N        0.661455050   0.534581873   0.215298668
N        0.141940311   0.108011850   1.502959215
N        0.377256691   1.177093721   0.643909267
O        0.010846769   0.734358243   0.890163372
O        0.921766039   0.903769471   1.255688197
O        0.508794819   0.550227924   0.031005644
O        0.636414974   0.381357198   0.396932883
O        1.027880754   0.092117693   1.687141109
O        0.117094142   0.261544374   1.321713458
O        0.529994466   1.192515228   0.828093144
O        0.402172869   1.023927359   0.462337999
H        0.606661072   0.549358050   1.273673446
H        0.515324326   0.684361681   0.967669833
H        0.714394968   0.400947502   0.974182606
H        0.951700081   0.735608747   0.414340618
H        0.004122369   0.600623862   0.108201344
H        0.843618698   0.883919848   0.114857630
H        0.432028018   1.191669431   1.303661663
H        0.523259681   0.041933982   1.609743343
H        0.324182892   1.043128532   1.602977366
H        0.086956616   0.093617554   0.444987772
H        1.034726575   1.243409545   0.751208600
H        0.195267532   0.242247774   0.744208608

     Ekin =     0.00069888 Ryd   T =   12.5 K  Etot =  -393.60584726

     second order charge density extrapolation
  NEW K-POINTS
   0.2406806   0.1946230   0.1455012   0.5000000
   0.2406919   0.1946222  -0.1455187   0.5000000
   0.2406864  -0.1946292   0.1455002   0.5000000
   0.2406977  -0.1946300  -0.1455197   0.5000000

     extrapolated charge   96.08052, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3058.73 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.99E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3061.09 secs

     total energy              =  -393.60629656 ryd
     estimated scf accuracy    <     0.00019599 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.04E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3063.43 secs

     total energy              =  -393.60655636 ryd
     estimated scf accuracy    <     0.00062678 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.04E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3065.08 secs

     total energy              =  -393.60658723 ryd
     estimated scf accuracy    <     0.00008180 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.52E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3066.30 secs

     total energy              =  -393.60657666 ryd
     estimated scf accuracy    <     0.00003127 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.26E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3068.13 secs

     total energy              =  -393.60658256 ryd
     estimated scf accuracy    <     0.00000116 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3069.70 secs

     total energy              =  -393.60658256 ryd
     estimated scf accuracy    <     0.00000035 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.62E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3071.41 secs

     total energy              =  -393.60658260 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.52E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3073.73 secs

     total energy              =  -393.60658262 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.52E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3075.20 secs

     total energy              =  -393.60658260 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.05E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3076.80 secs

     total energy              =  -393.60658261 ryd
     estimated scf accuracy    <        2.0E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.11E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   3078.68 secs

     total energy              =  -393.60658261 ryd
     estimated scf accuracy    <        7.9E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.19E-13,  avg # of iterations =  2.5

     total cpu time spent up to now is   3080.07 secs

     total energy              =  -393.60658261 ryd
     estimated scf accuracy    <        3.2E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.29E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3081.77 secs

     total energy              =  -393.60658261 ryd
     estimated scf accuracy    <        5.1E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.33E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   3083.60 secs

     End of self-consistent calculation

!    total energy              =  -393.60658261 ryd
     estimated scf accuracy    <        3.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00049854    0.00099446    0.00014036
     atom   2 type  1   force =    -0.00085063   -0.00164524    0.00015039
     atom   3 type  1   force =    -0.00033284    0.00154967   -0.00011411
     atom   4 type  1   force =     0.00119545   -0.00084565    0.00059393
     atom   5 type  3   force =     0.00044389   -0.00079826   -0.00015064
     atom   6 type  3   force =    -0.00059439   -0.00001336    0.00047022
     atom   7 type  3   force =    -0.00037260   -0.00045325    0.00010291
     atom   8 type  3   force =     0.00037727    0.00045810   -0.00018714
     atom   9 type  4   force =    -0.00002287    0.00043241    0.00048507
     atom  10 type  4   force =     0.00012891   -0.00081383    0.00005422
     atom  11 type  4   force =     0.00020108   -0.00052001    0.00097187
     atom  12 type  4   force =    -0.00006409    0.00180716   -0.00112908
     atom  13 type  4   force =    -0.00016780    0.00030160   -0.00030514
     atom  14 type  4   force =    -0.00027027   -0.00082812   -0.00017358
     atom  15 type  4   force =     0.00003125   -0.00018787   -0.00020294
     atom  16 type  4   force =     0.00016007    0.00096650   -0.00004374
     atom  17 type  2   force =     0.00030521    0.00026323   -0.00045937
     atom  18 type  2   force =     0.00020073    0.00015052    0.00020773
     atom  19 type  2   force =     0.00006898    0.00062928    0.00002408
     atom  20 type  2   force =    -0.00019885   -0.00009509   -0.00027809
     atom  21 type  2   force =    -0.00021714   -0.00011943    0.00025194
     atom  22 type  2   force =    -0.00003883   -0.00024172   -0.00002328
     atom  23 type  2   force =    -0.00017456    0.00012052    0.00015445
     atom  24 type  2   force =    -0.00022419    0.00007618   -0.00022271
     atom  25 type  2   force =    -0.00016457    0.00005210    0.00025198
     atom  26 type  2   force =     0.00009328   -0.00009784   -0.00013911
     atom  27 type  2   force =     0.00011007   -0.00012995   -0.00015415
     atom  28 type  2   force =    -0.00012109   -0.00101212   -0.00027610

     Total force =     0.004849     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    1.02
   0.00000509  -0.00000012  -0.00000003          0.75     -0.02      0.00
  -0.00000012   0.00001420   0.00000034         -0.02      2.09      0.05
  -0.00000003   0.00000034   0.00000141          0.00      0.05      0.21


     Entering Dynamics;  it =    94   time =  0.13504 pico-seconds

  new lattice vectors (alat unit) :
   1.038761626   0.000014511   0.000040184
   0.000017459   1.285264371  -0.000001961
   0.000066038  -0.000002678   1.718420080
  new unit-cell volume =   2155.6811 (a.u.)^3
  new positions in cryst coord
C        0.640962730   0.451489184   0.625020310
C        0.859155768   0.548845578   0.124888740
C        0.358873771   0.951434900   0.875045156
C        0.140890866   0.049186405   0.375223496
N        0.863342120   0.584130277   0.625293499
N        0.636760406   0.416166425   0.125319532
N        0.136557176   0.084050387   0.874786039
N        0.363204839   0.916406996   0.374762442
O        0.010398460   0.571718067   0.518124388
O        0.887398005   0.703478434   0.730846923
O        0.489843762   0.428334493   0.018056336
O        0.612690456   0.296932143   0.230993349
O        0.989524368   0.071721175   0.981948354
O        0.112629929   0.203493707   0.769267722
O        0.510212754   0.928353520   0.481956197
O        0.387192375   0.797267013   0.269086894
H        0.584061096   0.427707277   0.741270703
H        0.496157751   0.532817732   0.563256220
H        0.687774934   0.312317630   0.567000301
H        0.916178580   0.572644859   0.241100402
H        0.003881132   0.467556828   0.063030610
H        0.812139892   0.687907275   0.066818601
H        0.415783763   0.927767265   0.758824196
H        0.503693437   0.032643193   0.936913183
H        0.312008110   0.812078633   0.933015560
H        0.083703952   0.072877219   0.258990837
H        0.996196674   0.967938975   0.437168033
H        0.187952484   0.188524075   0.433139668
  new positions in cart coord (alat unit)
C        0.665856645   0.580290589   1.074072323
C        0.892475872   0.705423799   0.214644766
C        0.372858699   1.222848242   1.503707723
C        0.146377662   0.063218573   0.644797154
N        0.896858155   0.750772686   1.074550451
N        0.661457817   0.534892783   0.215376371
N        0.141909591   0.108026607   1.503255218
N        0.377323998   1.177829528   0.644012103
O        0.010845718   0.734807624   0.890354649
O        0.921855540   0.904166687   1.255936307
O        0.508839573   0.550530122   0.031047215
O        0.636459772   0.381644576   0.396967647
O        1.027946039   0.092192400   1.687439391
O        0.117050001   0.261542786   1.321929227
O        0.530037466   1.193185816   0.828221888
O        0.402232271   1.024703784   0.462418318
H        0.606756673   0.549723415   1.273837091
H        0.515436131   0.684817338   0.967929692
H        0.714477104   0.401419183   0.974371727
H        0.951717070   0.736012683   0.414347464
H        0.004043896   0.600934020   0.108312304
H        0.843636178   0.884154317   0.114853712
H        0.431966527   1.192430211   1.303993625
H        0.523279855   0.041959933   1.610030604
H        0.324177845   1.043737762   1.603323618
H        0.086966829   0.093667014   0.445058275
H        1.034856646   1.244070763   0.751276460
H        0.195269723   0.242304844   0.744323087

     Ekin =     0.00071167 Ryd   T =   12.4 K  Etot =  -393.60587094

     second order charge density extrapolation
  NEW K-POINTS
   0.2406628   0.1945095   0.1454735   0.5000000
   0.2406741   0.1945090  -0.1454914   0.5000000
   0.2406683  -0.1945156   0.1454729   0.5000000
   0.2406795  -0.1945160  -0.1454920   0.5000000

     extrapolated charge   96.08190, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3089.02 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.11E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3091.39 secs

     total energy              =  -393.60631958 ryd
     estimated scf accuracy    <     0.00020596 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3093.73 secs

     total energy              =  -393.60658974 ryd
     estimated scf accuracy    <     0.00065445 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3095.38 secs

     total energy              =  -393.60662508 ryd
     estimated scf accuracy    <     0.00008437 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.79E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3096.60 secs

     total energy              =  -393.60661233 ryd
     estimated scf accuracy    <     0.00003713 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.87E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3098.39 secs

     total energy              =  -393.60661749 ryd
     estimated scf accuracy    <     0.00000217 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.26E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is   3100.41 secs

     total energy              =  -393.60661788 ryd
     estimated scf accuracy    <     0.00000018 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.86E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3102.20 secs

     total energy              =  -393.60661790 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.68E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3104.41 secs

     total energy              =  -393.60661791 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.68E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3105.90 secs

     total energy              =  -393.60661790 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.74E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3107.48 secs

     total energy              =  -393.60661790 ryd
     estimated scf accuracy    <        1.8E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.89E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3109.04 secs

     total energy              =  -393.60661790 ryd
     estimated scf accuracy    <        8.2E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.50E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3110.41 secs

     total energy              =  -393.60661790 ryd
     estimated scf accuracy    <        3.2E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.31E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3111.90 secs

     total energy              =  -393.60661790 ryd
     estimated scf accuracy    <        7.8E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.12E-14,  avg # of iterations =  3.5

     total cpu time spent up to now is   3113.80 secs

     total energy              =  -393.60661790 ryd
     estimated scf accuracy    <        3.0E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.10E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3115.47 secs

     End of self-consistent calculation

!    total energy              =  -393.60661790 ryd
     estimated scf accuracy    <        6.7E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00071562    0.00156669    0.00005679
     atom   2 type  1   force =    -0.00104037   -0.00177181    0.00023034
     atom   3 type  1   force =    -0.00082263    0.00041969    0.00087537
     atom   4 type  1   force =     0.00089992   -0.00072871   -0.00010006
     atom   5 type  3   force =     0.00046443   -0.00059889    0.00021804
     atom   6 type  3   force =    -0.00038438    0.00009789    0.00020972
     atom   7 type  3   force =    -0.00032391   -0.00007154   -0.00034925
     atom   8 type  3   force =     0.00035250    0.00058451   -0.00006135
     atom   9 type  4   force =    -0.00007115    0.00040288    0.00049543
     atom  10 type  4   force =     0.00005360   -0.00107393   -0.00025981
     atom  11 type  4   force =     0.00012060   -0.00051028    0.00100370
     atom  12 type  4   force =    -0.00014335    0.00167951   -0.00091484
     atom  13 type  4   force =    -0.00017442    0.00025632   -0.00027106
     atom  14 type  4   force =    -0.00017370   -0.00118444    0.00024575
     atom  15 type  4   force =     0.00005079   -0.00015014   -0.00019381
     atom  16 type  4   force =     0.00012935    0.00087927   -0.00014698
     atom  17 type  2   force =     0.00022722    0.00019945   -0.00014158
     atom  18 type  2   force =     0.00007597    0.00014521    0.00013391
     atom  19 type  2   force =     0.00013481    0.00021232   -0.00019929
     atom  20 type  2   force =    -0.00017185   -0.00008150   -0.00007997
     atom  21 type  2   force =    -0.00004527   -0.00026412    0.00012069
     atom  22 type  2   force =    -0.00010493    0.00002857   -0.00015806
     atom  23 type  2   force =    -0.00003270    0.00010662   -0.00025000
     atom  24 type  2   force =    -0.00024076    0.00009578   -0.00022386
     atom  25 type  2   force =     0.00012272    0.00120136   -0.00033151
     atom  26 type  2   force =     0.00031359   -0.00022330    0.00045450
     atom  27 type  2   force =     0.00016528   -0.00003683   -0.00012280
     atom  28 type  2   force =    -0.00009695   -0.00118057   -0.00024002

     Total force =     0.004992     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.94
   0.00000488  -0.00000058  -0.00000030          0.72     -0.09     -0.04
  -0.00000058   0.00001310   0.00000108         -0.09      1.93      0.16
  -0.00000030   0.00000108   0.00000118         -0.04      0.16      0.17


     Entering Dynamics;  it =    95   time =  0.13649 pico-seconds

  new lattice vectors (alat unit) :
   1.038844866   0.000013964   0.000039949
   0.000016801   1.286026796   0.000000172
   0.000065652   0.000000235   1.718745492
  new unit-cell volume =   2157.5412 (a.u.)^3
  new positions in cryst coord
C        0.640982841   0.451524770   0.625021188
C        0.859095942   0.548764025   0.124896774
C        0.358844261   0.951445191   0.875064532
C        0.140948461   0.049148833   0.375218972
N        0.863365450   0.584106398   0.625300389
N        0.636711165   0.416176751   0.125335561
N        0.136538660   0.084047804   0.874773563
N        0.363238898   0.916452273   0.374758996
O        0.010394805   0.571734388   0.518139531
O        0.887404172   0.703378508   0.730828218
O        0.489848553   0.428317931   0.018080858
O        0.612683965   0.296992297   0.230968807
O        0.989510659   0.071737193   0.981935541
O        0.112608034   0.203374360   0.769287093
O        0.510220822   0.928334924   0.481937770
O        0.387218765   0.797407321   0.269068631
H        0.584145590   0.427767105   0.741241554
H        0.496202700   0.532889953   0.563305498
H        0.687856840   0.312413705   0.566925860
H        0.916094931   0.572612929   0.241078751
H        0.003866990   0.467475203   0.063056569
H        0.812130658   0.687912797   0.066809852
H        0.415784473   0.927771202   0.758812985
H        0.503653736   0.032656125   0.936891015
H        0.312021072   0.812159582   0.932996262
H        0.083729277   0.072863057   0.259015690
H        0.996288013   0.967924244   0.437127794
H        0.187936839   0.188364271   0.433116031
  new positions in cart coord (alat unit)
C        0.665930354   0.580682051   1.074278034
C        0.892484828   0.705737266   0.214700181
C        0.372856953   1.223589226   1.504027718
C        0.146449045   0.063208773   0.644911555
N        0.896953631   0.751188682   1.074766815
N        0.661459346   0.535223374   0.215445437
N        0.141901329   0.108089840   1.503518587
N        0.377388865   1.178587340   0.644130003
O        0.010842212   0.735266010   0.890550496
O        0.921935067   0.904576172   1.256143277
O        0.508885038   0.550835181   0.031096036
O        0.636503746   0.381948662   0.397001123
O        1.028013740   0.092270000   1.687736827
O        0.117036200   0.261546630   1.322213256
O        0.530087519   1.193870826   0.828348912
O        0.402291288   1.025492652   0.462476102
H        0.606892499   0.550128290   1.274028989
H        0.515523563   0.685317820   0.968198700
H        0.714619015   0.401782134   0.974428799
H        0.951705964   0.736408419   0.414389711
H        0.004029197   0.601185707   0.108378428
H        0.843693709   0.884685646   0.114861694
H        0.432000971   1.193144610   1.304223166
H        0.523280156   0.042003904   1.610297335
H        0.324216387   1.044463560   1.603595724
H        0.086999959   0.093705073   0.445185406
H        1.035033648   1.244790528   0.751351391
H        0.195268820   0.242244226   0.744423765

     Ekin =     0.00073130 Ryd   T =   12.3 K  Etot =  -393.60588661

     second order charge density extrapolation
  NEW K-POINTS
   0.2406437   0.1943940   0.1454457   0.5000000
   0.2406549   0.1943941  -0.1454641   0.5000000
   0.2406489  -0.1944004   0.1454458   0.5000000
   0.2406601  -0.1944003  -0.1454641   0.5000000

     extrapolated charge   96.08325, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3120.89 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.17E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3123.27 secs

     total energy              =  -393.60634304 ryd
     estimated scf accuracy    <     0.00021525 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.24E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3125.60 secs

     total energy              =  -393.60662369 ryd
     estimated scf accuracy    <     0.00067356 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.24E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3127.26 secs

     total energy              =  -393.60665568 ryd
     estimated scf accuracy    <     0.00008651 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.01E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3128.52 secs

     total energy              =  -393.60664684 ryd
     estimated scf accuracy    <     0.00002925 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.05E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3130.35 secs

     total energy              =  -393.60665292 ryd
     estimated scf accuracy    <     0.00000112 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.17E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3131.86 secs

     total energy              =  -393.60665281 ryd
     estimated scf accuracy    <     0.00000072 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.50E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3133.30 secs

     total energy              =  -393.60665272 ryd
     estimated scf accuracy    <     0.00000025 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.57E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3135.30 secs

     total energy              =  -393.60665282 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.66E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3136.78 secs

     total energy              =  -393.60665280 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.84E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3138.31 secs

     total energy              =  -393.60665280 ryd
     estimated scf accuracy    <        7.1E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.38E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3139.94 secs

     total energy              =  -393.60665280 ryd
     estimated scf accuracy    <        2.4E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.50E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3141.60 secs

     total energy              =  -393.60665280 ryd
     estimated scf accuracy    <        5.9E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.19E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3143.03 secs

     total energy              =  -393.60665280 ryd
     estimated scf accuracy    <        1.2E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.23E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3144.85 secs

     total energy              =  -393.60665280 ryd
     estimated scf accuracy    <        1.3E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.37E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3146.91 secs

     End of self-consistent calculation

!    total energy              =  -393.60665280 ryd
     estimated scf accuracy    <        4.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00106600    0.00124029   -0.00051460
     atom   2 type  1   force =    -0.00097361   -0.00080538   -0.00048099
     atom   3 type  1   force =    -0.00063325    0.00065676    0.00010013
     atom   4 type  1   force =     0.00080244   -0.00099144   -0.00035278
     atom   5 type  3   force =     0.00042142   -0.00066574    0.00004790
     atom   6 type  3   force =    -0.00016486    0.00019420    0.00005747
     atom   7 type  3   force =    -0.00037485   -0.00066531    0.00029005
     atom   8 type  3   force =     0.00037638    0.00039643   -0.00038068
     atom   9 type  4   force =    -0.00008086    0.00035449    0.00051010
     atom  10 type  4   force =     0.00005725   -0.00099370   -0.00011055
     atom  11 type  4   force =    -0.00005399   -0.00047505    0.00088637
     atom  12 type  4   force =    -0.00019265    0.00158134   -0.00072215
     atom  13 type  4   force =    -0.00000164    0.00026792   -0.00044675
     atom  14 type  4   force =    -0.00014721   -0.00084102   -0.00016904
     atom  15 type  4   force =     0.00004900   -0.00010029   -0.00015496
     atom  16 type  4   force =     0.00008859    0.00101376    0.00006413
     atom  17 type  2   force =     0.00015393    0.00007003    0.00004660
     atom  18 type  2   force =     0.00010065    0.00003577    0.00013739
     atom  19 type  2   force =    -0.00011976    0.00081197    0.00018896
     atom  20 type  2   force =    -0.00014425   -0.00014378   -0.00001065
     atom  21 type  2   force =    -0.00036882   -0.00002557    0.00031804
     atom  22 type  2   force =     0.00013310   -0.00114301    0.00036118
     atom  23 type  2   force =    -0.00022347    0.00022209    0.00034794
     atom  24 type  2   force =    -0.00026151    0.00002008   -0.00021877
     atom  25 type  2   force =     0.00002153    0.00116936   -0.00021342
     atom  26 type  2   force =     0.00037004   -0.00027015    0.00046036
     atom  27 type  2   force =     0.00004951   -0.00009822   -0.00003908
     atom  28 type  2   force =     0.00005089   -0.00081587   -0.00000219

     Total force =     0.004701     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.82
   0.00000430   0.00000035   0.00000015          0.63      0.05      0.02
   0.00000035   0.00001161   0.00000077          0.05      1.71      0.11
   0.00000015   0.00000077   0.00000076          0.02      0.11      0.11


     Entering Dynamics;  it =    96   time =  0.13794 pico-seconds

  new lattice vectors (alat unit) :
   1.038933070   0.000014176   0.000040026
   0.000017056   1.286800100   0.000002850
   0.000065779   0.000003893   1.719071443
  new unit-cell volume =   2159.4313 (a.u.)^3
  new positions in cryst coord
C        0.641019158   0.451557918   0.625010258
C        0.859016826   0.548713106   0.124872487
C        0.358816607   0.951468787   0.875066528
C        0.140998316   0.049098957   0.375205480
N        0.863388735   0.584076761   0.625301853
N        0.636680789   0.416205845   0.125341789
N        0.136534688   0.084041633   0.874775850
N        0.363273082   0.916480492   0.374737863
O        0.010390114   0.571750747   0.518157350
O        0.887411923   0.703272354   0.730819409
O        0.489845605   0.428298499   0.018108121
O        0.612673316   0.297061880   0.230944971
O        0.989510758   0.071750116   0.981919127
O        0.112582810   0.203261754   0.769269042
O        0.510231266   0.928318414   0.481917988
O        0.387234669   0.797550941   0.269075989
H        0.584239785   0.427800014   0.741260917
H        0.496275616   0.532908689   0.563365258
H        0.687832088   0.312534266   0.566949362
H        0.916018746   0.572550601   0.241076049
H        0.003797591   0.467474896   0.063091931
H        0.812143694   0.687833660   0.066830004
H        0.415770007   0.927781853   0.758829521
H        0.503586346   0.032659257   0.936857176
H        0.312023425   0.812333720   0.932973549
H        0.083794289   0.072824690   0.259063932
H        0.996323440   0.967863659   0.437110881
H        0.187956762   0.188142707   0.433117918
  new positions in cart coord (alat unit)
C        0.666024817   0.581076294   1.074464231
C        0.892478562   0.706096744   0.214700675
C        0.372860229   1.224358623   1.504318953
C        0.146513332   0.063184003   0.645010809
N        0.897054203   0.751604708   1.074974783
N        0.661484071   0.535583237   0.215498160
N        0.141909378   0.108150123   1.503807887
N        0.377456701   1.179333797   0.644218311
O        0.010838469   0.735731083   0.890751549
O        0.922021662   0.904986360   1.256368300
O        0.508925295   0.551141566   0.031149982
O        0.636546827   0.382268842   0.397036275
O        1.028101264   0.092345906   1.688028941
O        0.117020073   0.261561837   1.322433528
O        0.530143670   1.194569337   0.828474520
O        0.402342207   1.026295168   0.462578622
H        0.607042090   0.550504268   1.274305079
H        0.515643297   0.685756182   0.968486510
H        0.714654128   0.402181082   0.974654879
H        0.951707792   0.736772094   0.414465249
H        0.003957567   0.601547042   0.108461021
H        0.843779070   0.885116196   0.114920019
H        0.432022950   1.193878630   1.304501445
H        0.523254691   0.042036721   1.610544667
H        0.324246681   1.045319168   1.603862990
H        0.087074941   0.093713015   0.445352969
H        1.035158631   1.245462879   0.751467470
H        0.195306195   0.242106405   0.744568704

     Ekin =     0.00074471 Ryd   T =   12.2 K  Etot =  -393.60590809

     second order charge density extrapolation
  NEW K-POINTS
   0.2406232   0.1942769   0.1454177   0.5000000
   0.2406344   0.1942775  -0.1454370   0.5000000
   0.2406285  -0.1942839   0.1454186   0.5000000
   0.2406397  -0.1942832  -0.1454361   0.5000000

     extrapolated charge   96.08435, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3152.45 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.17E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3154.83 secs

     total energy              =  -393.60637776 ryd
     estimated scf accuracy    <     0.00021194 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.21E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3157.17 secs

     total energy              =  -393.60666009 ryd
     estimated scf accuracy    <     0.00068977 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.21E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3158.82 secs

     total energy              =  -393.60670049 ryd
     estimated scf accuracy    <     0.00009014 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.39E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3160.04 secs

     total energy              =  -393.60668375 ryd
     estimated scf accuracy    <     0.00004778 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.98E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3161.66 secs

     total energy              =  -393.60668756 ryd
     estimated scf accuracy    <     0.00000420 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.37E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   3163.62 secs

     total energy              =  -393.60668895 ryd
     estimated scf accuracy    <     0.00000024 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.53E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3165.29 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.83E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3166.99 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.22E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3168.50 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.21E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3170.04 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <        1.7E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.73E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3171.68 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <        4.2E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.38E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3173.22 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <        1.6E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.64E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3174.70 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <        3.9E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.08E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3176.67 secs

     total energy              =  -393.60668898 ryd
     estimated scf accuracy    <        1.3E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.33E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3178.36 secs

     End of self-consistent calculation

!    total energy              =  -393.60668898 ryd
     estimated scf accuracy    <        1.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00111896    0.00131046    0.00032225
     atom   2 type  1   force =    -0.00078501   -0.00054413    0.00027052
     atom   3 type  1   force =    -0.00059572    0.00123268   -0.00035638
     atom   4 type  1   force =     0.00054229   -0.00167769    0.00008838
     atom   5 type  3   force =     0.00038872   -0.00063274    0.00009409
     atom   6 type  3   force =    -0.00020473    0.00000551    0.00005262
     atom   7 type  3   force =    -0.00049812   -0.00068978    0.00002708
     atom   8 type  3   force =     0.00036207    0.00068923    0.00010334
     atom   9 type  4   force =    -0.00002486    0.00030846    0.00043981
     atom  10 type  4   force =     0.00002410   -0.00105794   -0.00014936
     atom  11 type  4   force =    -0.00019821   -0.00038245    0.00072408
     atom  12 type  4   force =    -0.00010032    0.00169859   -0.00071392
     atom  13 type  4   force =     0.00011690    0.00030432   -0.00052945
     atom  14 type  4   force =    -0.00005215   -0.00101922    0.00012476
     atom  15 type  4   force =    -0.00004232   -0.00006109   -0.00025089
     atom  16 type  4   force =     0.00016802    0.00061597   -0.00038440
     atom  17 type  2   force =     0.00023929    0.00013278   -0.00040426
     atom  18 type  2   force =    -0.00013094    0.00014257   -0.00002355
     atom  19 type  2   force =    -0.00002258    0.00064838    0.00002378
     atom  20 type  2   force =    -0.00025387   -0.00020198   -0.00044561
     atom  21 type  2   force =    -0.00027658   -0.00011014    0.00019379
     atom  22 type  2   force =     0.00005508   -0.00127342    0.00033600
     atom  23 type  2   force =    -0.00029615    0.00027349    0.00046711
     atom  24 type  2   force =    -0.00011674    0.00005644   -0.00014030
     atom  25 type  2   force =    -0.00015567    0.00067956    0.00008843
     atom  26 type  2   force =     0.00025796   -0.00020837    0.00006262
     atom  27 type  2   force =     0.00031729    0.00010044   -0.00025423
     atom  28 type  2   force =     0.00016331   -0.00033997    0.00023366

     Total force =     0.004796     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.83
   0.00000432   0.00000020   0.00000053          0.64      0.03      0.08
   0.00000020   0.00001204   0.00000143          0.03      1.77      0.21
   0.00000053   0.00000143   0.00000051          0.08      0.21      0.07


     Entering Dynamics;  it =    97   time =  0.13939 pico-seconds

  new lattice vectors (alat unit) :
   1.039026275   0.000014369   0.000040446
   0.000017288   1.287584694   0.000006560
   0.000066468   0.000008959   1.719397756
  new unit-cell volume =   2161.3520 (a.u.)^3
  new positions in cryst coord
C        0.641060378   0.451596729   0.625018125
C        0.858942484   0.548672301   0.124888786
C        0.358796879   0.951502355   0.875058996
C        0.141024571   0.049032026   0.375208497
N        0.863414109   0.584043702   0.625305604
N        0.636648523   0.416205560   0.125346754
N        0.136526090   0.084032180   0.874775941
N        0.363294730   0.916513836   0.374742016
O        0.010388349   0.571768784   0.518176782
O        0.887415068   0.703161559   0.730807461
O        0.489832308   0.428278347   0.018136951
O        0.612667600   0.297140791   0.230919999
O        0.989517419   0.071763743   0.981901232
O        0.112575632   0.203148415   0.769280063
O        0.510225292   0.928312100   0.481897173
O        0.387268822   0.797645848   0.269028363
H        0.584275790   0.427816292   0.741221145
H        0.496265589   0.532915610   0.563363000
H        0.687826108   0.312706699   0.566952527
H        0.915964877   0.572516538   0.241016524
H        0.003704014   0.467443220   0.063130943
H        0.812152004   0.687653683   0.066865011
H        0.415725379   0.927814886   0.758872092
H        0.503525105   0.032684541   0.936811798
H        0.311958958   0.812543513   0.932997667
H        0.083891547   0.072761086   0.259074531
H        0.996373061   0.967877935   0.437086853
H        0.188056337   0.187986319   0.433204760
  new positions in cart coord (alat unit)
C        0.666127928   0.581483847   1.074683652
C        0.892481596   0.706475518   0.214771837
C        0.372873998   1.225152864   1.504595228
C        0.146554022   0.063138275   0.645138674
N        0.897161605   0.752023739   1.075187804
N        0.661510071   0.535910180   0.215549407
N        0.141913792   0.108208348   1.504093863
N        0.377513524   1.180097765   0.644351288
O        0.010838095   0.736205527   0.890956167
O        0.922108304   0.905399360   1.256589212
O        0.508957248   0.551451846   0.031207254
O        0.636598220   0.382604807   0.397070058
O        1.028201104   0.092424912   1.688319267
O        0.117023684   0.261579300   1.322704299
O        0.530185564   1.195292100   0.828599643
O        0.402414154   1.027044560   0.462587659
H        0.607134561   0.550864746   1.274480410
H        0.515679645   0.686186161   0.968668645
H        0.714712489   0.402651322   0.974846774
H        0.951737492   0.737178852   0.414444073
H        0.003860846   0.601873354   0.108550418
H        0.843863604   0.885424625   0.115004908
H        0.432016073   1.194653019   1.304825872
H        0.523238647   0.042099743   1.610772682
H        0.324209616   1.046231432   1.604212042
H        0.087184000   0.093689587   0.445456038
H        1.035303575   1.246243047   0.751572801
H        0.195427520   0.242054891   0.744860131

     Ekin =     0.00076554 Ryd   T =   12.1 K  Etot =  -393.60592344

     second order charge density extrapolation
  NEW K-POINTS
   0.2406015   0.1941580   0.1453894   0.5000000
   0.2406129   0.1941595  -0.1454101   0.5000000
   0.2406069  -0.1941660   0.1453915   0.5000000
   0.2406182  -0.1941645  -0.1454080   0.5000000

     extrapolated charge   96.08557, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3183.95 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.28E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3186.31 secs

     total energy              =  -393.60640274 ryd
     estimated scf accuracy    <     0.00022317 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.32E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3188.67 secs

     total energy              =  -393.60669567 ryd
     estimated scf accuracy    <     0.00071320 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.32E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3190.32 secs

     total energy              =  -393.60673400 ryd
     estimated scf accuracy    <     0.00009192 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.57E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3191.54 secs

     total energy              =  -393.60671910 ryd
     estimated scf accuracy    <     0.00004003 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.17E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3193.36 secs

     total energy              =  -393.60672619 ryd
     estimated scf accuracy    <     0.00000133 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3195.13 secs

     total energy              =  -393.60672641 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.38E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3197.09 secs

     total energy              =  -393.60672643 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   3198.84 secs

     total energy              =  -393.60672644 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.84E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3200.52 secs

     total energy              =  -393.60672644 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.42E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3202.05 secs

     total energy              =  -393.60672644 ryd
     estimated scf accuracy    <        3.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.79E-12,  avg # of iterations =  2.8

     total cpu time spent up to now is   3203.55 secs

     total energy              =  -393.60672644 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.19E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   3204.96 secs

     total energy              =  -393.60672644 ryd
     estimated scf accuracy    <        4.1E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.28E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3206.69 secs

     total energy              =  -393.60672644 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.20E-13,  avg # of iterations =  3.2

     total cpu time spent up to now is   3208.46 secs

     total energy              =  -393.60672644 ryd
     estimated scf accuracy    <        1.2E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.28E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3210.38 secs

     End of self-consistent calculation

!    total energy              =  -393.60672644 ryd
     estimated scf accuracy    <        3.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00076595    0.00180714   -0.00003783
     atom   2 type  1   force =    -0.00065239   -0.00116834   -0.00003899
     atom   3 type  1   force =    -0.00081688    0.00168706   -0.00014938
     atom   4 type  1   force =     0.00097458   -0.00110574    0.00025422
     atom   5 type  3   force =     0.00028443   -0.00058601    0.00013654
     atom   6 type  3   force =    -0.00013973    0.00025596    0.00001884
     atom   7 type  3   force =    -0.00045294   -0.00086752    0.00006183
     atom   8 type  3   force =     0.00040418   -0.00009214   -0.00078742
     atom   9 type  4   force =    -0.00000264    0.00022867    0.00037835
     atom  10 type  4   force =     0.00002617   -0.00103763   -0.00008957
     atom  11 type  4   force =    -0.00025081   -0.00034313    0.00059081
     atom  12 type  4   force =    -0.00010541    0.00150275   -0.00048553
     atom  13 type  4   force =     0.00015688    0.00028832   -0.00051605
     atom  14 type  4   force =    -0.00005964   -0.00086797   -0.00001884
     atom  15 type  4   force =    -0.00001004   -0.00008869   -0.00026434
     atom  16 type  4   force =     0.00003633    0.00136076    0.00054695
     atom  17 type  2   force =     0.00020502    0.00014040   -0.00018891
     atom  18 type  2   force =     0.00022460   -0.00005224    0.00023916
     atom  19 type  2   force =     0.00009862    0.00035520   -0.00013263
     atom  20 type  2   force =    -0.00016750   -0.00017401    0.00006273
     atom  21 type  2   force =    -0.00028929   -0.00005188    0.00021568
     atom  22 type  2   force =    -0.00014645   -0.00082510    0.00004452
     atom  23 type  2   force =    -0.00023919    0.00019483    0.00016491
     atom  24 type  2   force =    -0.00000017    0.00007143   -0.00007127
     atom  25 type  2   force =    -0.00017393    0.00034014    0.00021910
     atom  26 type  2   force =     0.00023684   -0.00013157    0.00014594
     atom  27 type  2   force =     0.00013026   -0.00007279   -0.00015377
     atom  28 type  2   force =    -0.00003686   -0.00076789   -0.00014505

     Total force =     0.004870     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.83
   0.00000405   0.00000018   0.00000045          0.60      0.03      0.07
   0.00000018   0.00001200   0.00000014          0.03      1.76      0.02
   0.00000045   0.00000014   0.00000089          0.07      0.02      0.13


     Entering Dynamics;  it =    98   time =  0.14084 pico-seconds

  new lattice vectors (alat unit) :
   1.039124171   0.000014738   0.000041220
   0.000017733   1.288380533   0.000010357
   0.000067742   0.000014146   1.719724702
  new unit-cell volume =   2163.3029 (a.u.)^3
  new positions in cryst coord
C        0.641089434   0.451653308   0.625016931
C        0.858898800   0.548608511   0.124886894
C        0.358769842   0.951547243   0.875056221
C        0.141084963   0.048978519   0.375218056
N        0.863436763   0.584006282   0.625312240
N        0.636640333   0.416218091   0.125347392
N        0.136516441   0.084017056   0.874776767
N        0.363296703   0.916512724   0.374739124
O        0.010388122   0.571785982   0.518198462
O        0.887418797   0.703045286   0.730799889
O        0.489811613   0.428255902   0.018166147
O        0.612659804   0.297229169   0.230898533
O        0.989527338   0.071778217   0.981881652
O        0.112565360   0.203031540   0.769277902
O        0.510224008   0.928302673   0.481875957
O        0.387270813   0.797711452   0.269049027
H        0.584344240   0.427854446   0.741184863
H        0.496282108   0.532911056   0.563372507
H        0.687886486   0.312871286   0.566903516
H        0.915923424   0.572481093   0.241031224
H        0.003582482   0.467426595   0.063185786
H        0.812094781   0.687415072   0.066872050
H        0.415641564   0.927869387   0.758904405
H        0.503526936   0.032733565   0.936775919
H        0.311843160   0.812719592   0.933086842
H        0.084004090   0.072711861   0.259117385
H        0.996415819   0.967854965   0.437055197
H        0.188042406   0.187802117   0.433175623
  new positions in cart coord (alat unit)
C        0.666221875   0.581919620   1.074888160
C        0.892520692   0.706830951   0.214812162
C        0.372882566   1.225972610   1.504880443
C        0.146631082   0.063110358   0.645278083
N        0.897270726   0.752443896   1.075406545
N        0.661564230   0.536258442   0.215593560
N        0.141918282   0.108260326   1.504381712
N        0.377552023   1.180827807   0.644472597
O        0.010839792   0.736685412   0.891165046
O        0.922200294   0.905813277   1.256818483
O        0.508983911   0.551764044   0.031265397
O        0.636650523   0.382956571   0.397110244
O        1.028309562   0.092506131   1.688607664
O        0.117025098   0.261594424   1.322952953
O        0.530235203   1.196021429   0.828724632
O        0.402454834   1.027765419   0.462714483
H        0.607264019   0.551258436   1.274662435
H        0.515746347   0.686607514   0.968871593
H        0.714843425   0.403115431   0.974949576
H        0.951784648   0.737590405   0.414551034
H        0.003735213   0.602224273   0.108667146
H        0.843884036   0.885665112   0.115042111
H        0.431971058   1.195465716   1.305133395
H        0.523291049   0.042193961   1.611017783
H        0.324121386   1.047109896   1.604673763
H        0.087309523   0.093685450   0.445614784
H        1.035446531   1.246986364   0.751665715
H        0.195432083   0.241969490   0.744952515

     Ekin =     0.00077903 Ryd   T =   12.0 K  Etot =  -393.60594741

     second order charge density extrapolation
  NEW K-POINTS
   0.2405787   0.1940376   0.1453610   0.5000000
   0.2405902   0.1940399  -0.1453832   0.5000000
   0.2405842  -0.1940465   0.1453642   0.5000000
   0.2405957  -0.1940442  -0.1453800   0.5000000

     extrapolated charge   96.08679, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3215.81 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.31E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3218.17 secs

     total energy              =  -393.60643119 ryd
     estimated scf accuracy    <     0.00022598 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.35E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3220.53 secs

     total energy              =  -393.60673388 ryd
     estimated scf accuracy    <     0.00072926 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.35E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3222.19 secs

     total energy              =  -393.60677293 ryd
     estimated scf accuracy    <     0.00009608 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3223.42 secs

     total energy              =  -393.60675900 ryd
     estimated scf accuracy    <     0.00004420 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.60E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3225.02 secs

     total energy              =  -393.60676331 ryd
     estimated scf accuracy    <     0.00000443 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.62E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   3226.69 secs

     total energy              =  -393.60676349 ryd
     estimated scf accuracy    <     0.00000082 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.55E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3228.43 secs

     total energy              =  -393.60676370 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.64E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3230.95 secs

     total energy              =  -393.60676369 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.64E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3232.91 secs

     total energy              =  -393.60676369 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.11E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3234.41 secs

     total energy              =  -393.60676369 ryd
     estimated scf accuracy    <        3.8E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.01E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   3235.88 secs

     total energy              =  -393.60676369 ryd
     estimated scf accuracy    <        9.2E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.55E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is   3237.11 secs

     total energy              =  -393.60676369 ryd
     estimated scf accuracy    <        5.6E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.85E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3238.54 secs

     total energy              =  -393.60676369 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.16E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3240.39 secs

     total energy              =  -393.60676369 ryd
     estimated scf accuracy    <        1.6E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.63E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3242.18 secs

     End of self-consistent calculation

!    total energy              =  -393.60676369 ryd
     estimated scf accuracy    <        5.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00088398    0.00164088   -0.00040263
     atom   2 type  1   force =    -0.00077475   -0.00135450    0.00087036
     atom   3 type  1   force =    -0.00090719    0.00172164    0.00048702
     atom   4 type  1   force =     0.00075376   -0.00166712    0.00006043
     atom   5 type  3   force =     0.00020674   -0.00041678    0.00013275
     atom   6 type  3   force =    -0.00033348    0.00016124    0.00002179
     atom   7 type  3   force =    -0.00040352   -0.00082723   -0.00006559
     atom   8 type  3   force =     0.00060957   -0.00006774   -0.00065252
     atom   9 type  4   force =     0.00000970    0.00014647    0.00034244
     atom  10 type  4   force =     0.00003340   -0.00104900   -0.00004230
     atom  11 type  4   force =    -0.00015795   -0.00023912    0.00055722
     atom  12 type  4   force =    -0.00005025    0.00144182   -0.00036709
     atom  13 type  4   force =     0.00013901    0.00027832   -0.00046790
     atom  14 type  4   force =    -0.00005133   -0.00086738    0.00001710
     atom  15 type  4   force =    -0.00006496   -0.00009773   -0.00031688
     atom  16 type  4   force =    -0.00003021    0.00139036    0.00055260
     atom  17 type  2   force =     0.00014438    0.00008990   -0.00004131
     atom  18 type  2   force =     0.00029858   -0.00004146    0.00030269
     atom  19 type  2   force =     0.00001807    0.00048785    0.00001724
     atom  20 type  2   force =    -0.00031548   -0.00024449   -0.00039031
     atom  21 type  2   force =     0.00013185   -0.00028830   -0.00004836
     atom  22 type  2   force =    -0.00025162   -0.00028083   -0.00023302
     atom  23 type  2   force =    -0.00018003    0.00005998   -0.00003333
     atom  24 type  2   force =    -0.00019892   -0.00009855   -0.00020555
     atom  25 type  2   force =     0.00002005    0.00059178   -0.00004144
     atom  26 type  2   force =     0.00014314   -0.00011741   -0.00005206
     atom  27 type  2   force =     0.00015575   -0.00003374   -0.00017914
     atom  28 type  2   force =     0.00017170   -0.00031885    0.00017780

     Total force =     0.005030     Total SCF correction =     0.000006


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.85
   0.00000394  -0.00000015   0.00000020          0.58     -0.02      0.03
  -0.00000015   0.00001237   0.00000008         -0.02      1.82      0.01
   0.00000020   0.00000008   0.00000096          0.03      0.01      0.14


     Entering Dynamics;  it =    99   time =  0.14230 pico-seconds

  new lattice vectors (alat unit) :
   1.039226623   0.000014575   0.000042154
   0.000017536   1.289187974   0.000014212
   0.000069276   0.000019412   1.720052324
  new unit-cell volume =   2165.2846 (a.u.)^3
  new positions in cryst coord
C        0.641131304   0.451715173   0.625005146
C        0.858859131   0.548553067   0.124914493
C        0.358735826   0.951598906   0.875067745
C        0.141125999   0.048904518   0.375219880
N        0.863460987   0.583967602   0.625321657
N        0.636625223   0.416223704   0.125347981
N        0.136504496   0.083997329   0.874775497
N        0.363304492   0.916512080   0.374734337
O        0.010389279   0.571799457   0.518222746
O        0.887423728   0.702923837   0.730796225
O        0.489795855   0.428237026   0.018199868
O        0.612655624   0.297326037   0.230879927
O        0.989537699   0.071794775   0.981860620
O        0.112556239   0.202910610   0.769279816
O        0.510216494   0.928293838   0.481854076
O        0.387268756   0.797784160   0.269070851
H        0.584437054   0.427900584   0.741170155
H        0.496327204   0.532906290   0.563400014
H        0.687894339   0.313072493   0.566910380
H        0.915880129   0.572454669   0.240996222
H        0.003595598   0.467412358   0.063181808
H        0.811946462   0.687291989   0.066787263
H        0.415540230   0.927894720   0.758890956
H        0.503494951   0.032719767   0.936756661
H        0.311855051   0.812928320   0.933073316
H        0.084092409   0.072652957   0.259095584
H        0.996476983   0.967844985   0.437012759
H        0.188128380   0.187685457   0.433230508
  new positions in cart coord (alat unit)
C        0.666331939   0.582367246   1.075075001
C        0.892567548   0.707202960   0.214903465
C        0.372885130   1.226812081   1.505190955
C        0.146688747   0.063056457   0.645404470
N        0.897385206   0.752868734   1.075630668
N        0.661613863   0.536602306   0.215637837
N        0.141921180   0.108307317   1.504666576
N        0.377597732   1.181568921   0.644591008
O        0.010842743   0.737167194   0.891378804
O        0.922297318   0.906228077   1.257055145
O        0.509017662   0.552085516   0.031331459
O        0.636709243   0.383322563   0.397155606
O        1.028423199   0.092590443   1.688894375
O        0.117028291   0.261606491   1.323209165
O        0.530280224   1.196762042   0.828848923
O        0.402492632   1.028504613   0.462843605
H        0.607421394   0.551667192   1.274882166
H        0.515844819   0.687034551   0.969106000
H        0.714922875   0.403630323   0.975148964
H        0.951833747   0.738019702   0.414572856
H        0.003749215   0.602583669   0.108682810
H        0.843813059   0.886061697   0.114921581
H        0.431909315   1.196251502   1.305362857
H        0.523310826   0.042207453   1.611292161
H        0.324166966   1.048040072   1.604959625
H        0.087410294   0.093669574   0.445662538
H        1.035612657   1.247757122   0.751740573
H        0.195541325   0.241972985   0.745189739

     Ekin =     0.00079284 Ryd   T =   11.9 K  Etot =  -393.60597086

     second order charge density extrapolation
  NEW K-POINTS
   0.2405549   0.1939156   0.1453325   0.5000000
   0.2405667   0.1939188  -0.1453563   0.5000000
   0.2405603  -0.1939254   0.1453369   0.5000000
   0.2405721  -0.1939222  -0.1453519   0.5000000

     extrapolated charge   96.08807, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3247.62 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.43E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3249.98 secs

     total energy              =  -393.60645338 ryd
     estimated scf accuracy    <     0.00023889 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3252.33 secs

     total energy              =  -393.60676837 ryd
     estimated scf accuracy    <     0.00075360 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.49E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3253.98 secs

     total energy              =  -393.60680526 ryd
     estimated scf accuracy    <     0.00009784 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3255.20 secs

     total energy              =  -393.60679497 ryd
     estimated scf accuracy    <     0.00003653 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.81E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3257.03 secs

     total energy              =  -393.60680070 ryd
     estimated scf accuracy    <     0.00000288 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.00E-09,  avg # of iterations =  1.2

     total cpu time spent up to now is   3258.30 secs

     total energy              =  -393.60679989 ryd
     estimated scf accuracy    <     0.00000211 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.20E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3259.88 secs

     total energy              =  -393.60680001 ryd
     estimated scf accuracy    <     0.00000022 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3261.95 secs

     total energy              =  -393.60680011 ryd
     estimated scf accuracy    <     0.00000017 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.80E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3263.33 secs

     total energy              =  -393.60680010 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.74E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3264.98 secs

     total energy              =  -393.60680010 ryd
     estimated scf accuracy    <        4.0E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.20E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3266.61 secs

     total energy              =  -393.60680010 ryd
     estimated scf accuracy    <        2.9E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.02E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3268.07 secs

     total energy              =  -393.60680010 ryd
     estimated scf accuracy    <        1.0E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   3269.58 secs

     total energy              =  -393.60680010 ryd
     estimated scf accuracy    <        1.6E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.70E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is   3271.50 secs

     total energy              =  -393.60680010 ryd
     estimated scf accuracy    <        1.6E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.68E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3273.39 secs

     End of self-consistent calculation

!    total energy              =  -393.60680010 ryd
     estimated scf accuracy    <        9.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00084763    0.00183052    0.00009561
     atom   2 type  1   force =    -0.00080986   -0.00090618   -0.00050229
     atom   3 type  1   force =    -0.00073094    0.00213570   -0.00029731
     atom   4 type  1   force =     0.00100938   -0.00089695   -0.00014964
     atom   5 type  3   force =     0.00018578   -0.00025815    0.00006787
     atom   6 type  3   force =    -0.00025304    0.00022668    0.00009593
     atom   7 type  3   force =    -0.00035331   -0.00082377   -0.00007663
     atom   8 type  3   force =     0.00065857   -0.00003759   -0.00050363
     atom   9 type  4   force =     0.00003915    0.00008194    0.00031356
     atom  10 type  4   force =     0.00003815   -0.00105402    0.00000471
     atom  11 type  4   force =    -0.00014684   -0.00016305    0.00042588
     atom  12 type  4   force =    -0.00005417    0.00126378   -0.00016535
     atom  13 type  4   force =     0.00008396    0.00024527   -0.00038734
     atom  14 type  4   force =    -0.00003640   -0.00083839   -0.00001103
     atom  15 type  4   force =    -0.00006279   -0.00010060   -0.00032854
     atom  16 type  4   force =    -0.00002806    0.00132348    0.00045973
     atom  17 type  2   force =     0.00013858    0.00010483   -0.00018836
     atom  18 type  2   force =     0.00020001    0.00008210    0.00023849
     atom  19 type  2   force =     0.00014236    0.00008243   -0.00020992
     atom  20 type  2   force =    -0.00026476   -0.00017547   -0.00004635
     atom  21 type  2   force =    -0.00027461   -0.00001694    0.00027111
     atom  22 type  2   force =     0.00005484   -0.00103679    0.00031879
     atom  23 type  2   force =    -0.00023492    0.00013954    0.00039436
     atom  24 type  2   force =    -0.00013283   -0.00002036   -0.00021465
     atom  25 type  2   force =    -0.00018076    0.00003333    0.00027776
     atom  26 type  2   force =     0.00023371   -0.00012990    0.00038708
     atom  27 type  2   force =    -0.00004328   -0.00015868   -0.00005624
     atom  28 type  2   force =    -0.00002554   -0.00093277   -0.00021358

     Total force =     0.004888     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.79
   0.00000369   0.00000023  -0.00000006          0.54      0.03     -0.01
   0.00000023   0.00001211  -0.00000026          0.03      1.78     -0.04
  -0.00000006  -0.00000026   0.00000034         -0.01     -0.04      0.05


     Entering Dynamics;  it =   100   time =  0.14375 pico-seconds

  new lattice vectors (alat unit) :
   1.039333357   0.000014800   0.000041936
   0.000017808   1.290006783   0.000011261
   0.000068917   0.000015381   1.720380191
  new unit-cell volume =   2167.2954 (a.u.)^3
  new positions in cryst coord
C        0.641174347   0.451789959   0.625008518
C        0.858819355   0.548518120   0.124898406
C        0.358708277   0.951664536   0.875060247
C        0.141202426   0.048851715   0.375212883
N        0.863494431   0.583931414   0.625328936
N        0.636612388   0.416233062   0.125350997
N        0.136491340   0.083972620   0.874773760
N        0.363317907   0.916511496   0.374728273
O        0.010394739   0.571808181   0.518248831
O        0.887429563   0.702797440   0.730796740
O        0.489775675   0.428219500   0.018234994
O        0.612649956   0.297430497   0.230869695
O        0.989545703   0.071813460   0.981838247
O        0.112549323   0.202785707   0.769278514
O        0.510209158   0.928284540   0.481830931
O        0.387266617   0.797864391   0.269091898
H        0.584498779   0.427938232   0.741117918
H        0.496383064   0.532926919   0.563440759
H        0.687946177   0.313089545   0.566863755
H        0.915802607   0.572413826   0.240991320
H        0.003575856   0.467415223   0.063192792
H        0.811960882   0.687138591   0.066825849
H        0.415500145   0.927914479   0.758934909
H        0.503459266   0.032716307   0.936720699
H        0.311838328   0.812922882   0.933088946
H        0.084130041   0.072636702   0.259136090
H        0.996465447   0.967818821   0.437007456
H        0.188119853   0.187521110   0.433199759
  new positions in cart coord (alat unit)
C        0.666445005   0.582831214   1.075284249
C        0.892617979   0.707606728   0.214914936
C        0.372894731   1.227672475   1.505462075
C        0.146783120   0.063026905   0.645515283
N        0.897512060   0.753297883   1.075846301
N        0.661668541   0.536954824   0.215682757
N        0.141921785   0.108340725   1.504950118
N        0.377650566   1.182317187   0.644700655
O        0.010849498   0.737644557   0.891591898
O        0.922398026   0.906637839   1.257293365
O        0.509049079   0.552413589   0.031396483
O        0.636768743   0.383699978   0.397212691
O        1.028536802   0.092669598   1.689177376
O        0.117032893   0.261608436   1.323458520
O        0.530327134   1.197508316   0.828964239
O        0.402531866   1.029260347   0.462965596
H        0.607547774   0.552063272   1.275033916
H        0.515955798   0.687495353   0.969359138
H        0.715050052   0.403906538   0.975253550
H        0.951851000   0.738434979   0.414641545
H        0.003729185   0.602969833   0.108721041
H        0.843914871   0.886426488   0.115007655
H        0.431911988   1.197033795   1.305684457
H        0.523327147   0.042226117   1.611537217
H        0.324182758   1.048694999   1.605289972
H        0.087458311   0.093707069   0.445816942
H        1.035707130   1.248514314   0.751871657
H        0.195552433   0.241912951   0.745278286

     Ekin =     0.00081730 Ryd   T =   11.8 K  Etot =  -393.60598280

     second order charge density extrapolation
  NEW K-POINTS
   0.2405302   0.1937928   0.1453053   0.5000000
   0.2405419   0.1937954  -0.1453281   0.5000000
   0.2405357  -0.1938020   0.1453088   0.5000000
   0.2405474  -0.1937995  -0.1453246   0.5000000

     extrapolated charge   96.08921, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3278.81 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.56E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3281.17 secs

     total energy              =  -393.60647274 ryd
     estimated scf accuracy    <     0.00025218 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.63E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3283.52 secs

     total energy              =  -393.60679983 ryd
     estimated scf accuracy    <     0.00078625 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.63E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3285.17 secs

     total energy              =  -393.60683927 ryd
     estimated scf accuracy    <     0.00010036 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.05E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3286.39 secs

     total energy              =  -393.60682926 ryd
     estimated scf accuracy    <     0.00003705 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.86E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3288.21 secs

     total energy              =  -393.60683502 ryd
     estimated scf accuracy    <     0.00000317 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.30E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is   3289.44 secs

     total energy              =  -393.60683420 ryd
     estimated scf accuracy    <     0.00000238 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.48E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3290.91 secs

     total energy              =  -393.60683418 ryd
     estimated scf accuracy    <     0.00000039 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.03E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3292.92 secs

     total energy              =  -393.60683437 ryd
     estimated scf accuracy    <     0.00000018 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.86E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is   3294.14 secs

     total energy              =  -393.60683431 ryd
     estimated scf accuracy    <     0.00000014 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.47E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3295.67 secs

     total energy              =  -393.60683433 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-11,  avg # of iterations =  2.8

     total cpu time spent up to now is   3297.29 secs

     total energy              =  -393.60683433 ryd
     estimated scf accuracy    <        5.3E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.48E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   3298.63 secs

     total energy              =  -393.60683433 ryd
     estimated scf accuracy    <        2.7E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.78E-12,  avg # of iterations =  2.5

     total cpu time spent up to now is   3300.10 secs

     total energy              =  -393.60683433 ryd
     estimated scf accuracy    <        6.4E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.63E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   3302.13 secs

     total energy              =  -393.60683433 ryd
     estimated scf accuracy    <        5.2E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.42E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   3303.75 secs

     total energy              =  -393.60683433 ryd
     estimated scf accuracy    <        3.3E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.44E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   3305.58 secs

     End of self-consistent calculation

!    total energy              =  -393.60683433 ryd
     estimated scf accuracy    <        1.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00129527    0.00054296   -0.00077438
     atom   2 type  1   force =    -0.00053979   -0.00144654    0.00008021
     atom   3 type  1   force =    -0.00112937    0.00092114    0.00047965
     atom   4 type  1   force =     0.00033267   -0.00146699    0.00010794
     atom   5 type  3   force =     0.00009273   -0.00020068    0.00011201
     atom   6 type  3   force =    -0.00027269    0.00035351    0.00002165
     atom   7 type  3   force =    -0.00032638   -0.00082320   -0.00017283
     atom   8 type  3   force =     0.00065528    0.00014916   -0.00039421
     atom   9 type  4   force =     0.00009717    0.00004474    0.00024660
     atom  10 type  4   force =     0.00007127   -0.00101762    0.00004506
     atom  11 type  4   force =    -0.00013857   -0.00011566    0.00034677
     atom  12 type  4   force =     0.00001798    0.00120601   -0.00008076
     atom  13 type  4   force =     0.00007366    0.00019715   -0.00032797
     atom  14 type  4   force =    -0.00002263   -0.00082916   -0.00000611
     atom  15 type  4   force =    -0.00003462   -0.00010785   -0.00028907
     atom  16 type  4   force =    -0.00002262    0.00118152    0.00030882
     atom  17 type  2   force =     0.00007488    0.00008325    0.00013989
     atom  18 type  2   force =     0.00012358    0.00014387    0.00013175
     atom  19 type  2   force =    -0.00017742    0.00129056    0.00041461
     atom  20 type  2   force =    -0.00030590   -0.00023548   -0.00032940
     atom  21 type  2   force =    -0.00036916    0.00005356    0.00034472
     atom  22 type  2   force =    -0.00013939   -0.00062980    0.00001765
     atom  23 type  2   force =    -0.00019767    0.00017417    0.00011758
     atom  24 type  2   force =    -0.00005848    0.00003649   -0.00012209
     atom  25 type  2   force =     0.00007639    0.00120443   -0.00028063
     atom  26 type  2   force =     0.00024274   -0.00018701    0.00022817
     atom  27 type  2   force =     0.00042768    0.00014015   -0.00037622
     atom  28 type  2   force =     0.00015335   -0.00066269    0.00001060

     Total force =     0.004681     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.69
   0.00000320   0.00000005   0.00000061          0.47      0.01      0.09
   0.00000005   0.00001038  -0.00000022          0.01      1.53     -0.03
   0.00000061  -0.00000022   0.00000058          0.09     -0.03      0.09


     Entering Dynamics;  it =   101   time =  0.14520 pico-seconds

  new lattice vectors (alat unit) :
   1.039443809   0.000015070   0.000042421
   0.000018132   1.290835344   0.000011103
   0.000069714   0.000015165   1.720708471
  new unit-cell volume =   2169.3318 (a.u.)^3
  new positions in cryst coord
C        0.641235881   0.451808576   0.624985775
C        0.858796992   0.548468622   0.124900961
C        0.358650416   0.951700350   0.875075617
C        0.141221681   0.048779551   0.375217090
N        0.863515692   0.583895373   0.625344638
N        0.636599990   0.416246039   0.125351532
N        0.136477013   0.083943624   0.874769099
N        0.363336105   0.916515012   0.374721739
O        0.010411207   0.571813936   0.518273719
O        0.887441315   0.702666789   0.730801246
O        0.489751554   0.428203887   0.018271217
O        0.612652145   0.297541063   0.230864135
O        0.989554615   0.071832240   0.981814370
O        0.112544844   0.202656852   0.769277792
O        0.510204446   0.928272819   0.481807058
O        0.387264502   0.797952007   0.269109195
H        0.584501353   0.427941155   0.741125178
H        0.496439449   0.532981650   0.563476784
H        0.687928144   0.313180690   0.566888021
H        0.915729293   0.572368118   0.240941289
H        0.003520613   0.467422403   0.063223807
H        0.811903061   0.686945714   0.066827042
H        0.415431116   0.927964257   0.758957188
H        0.503426826   0.032733997   0.936679206
H        0.311847709   0.813004753   0.933071872
H        0.084201107   0.072592003   0.259174779
H        0.996499210   0.967829626   0.436990429
H        0.188182656   0.187316982   0.433204490
  new positions in cart coord (alat unit)
C        0.666580429   0.583229619   1.075450535
C        0.892689869   0.707997519   0.214960661
C        0.372875216   1.228507124   1.505775807
C        0.146819045   0.062974187   0.645645758
N        0.897630222   0.753735281   1.076078930
N        0.661726205   0.537316593   0.215725070
N        0.141922692   0.108372719   1.505229320
N        0.377710206   1.183081128   0.644812460
O        0.010868364   0.738125655   0.891804769
O        0.922509069   0.907051582   1.257541342
O        0.509078259   0.552748369   0.031464968
O        0.636838969   0.384089254   0.397279166
O        1.028656167   0.092753395   1.689459079
O        0.117041346   0.261609989   1.323709837
O        0.530379273   1.198262359   0.829081435
O        0.402572918   1.030034571   0.463083758
H        0.607615740   0.552421615   1.275289918
H        0.516069859   0.688007578   0.969606252
H        0.715107849   0.404283667   0.975481679
H        0.951876320   0.738850451   0.414634917
H        0.003672363   0.603366371   0.108795080
H        0.843944725   0.886747055   0.115031927
H        0.431887038   1.197866831   1.305971988
H        0.523349791   0.042275992   1.611773563
H        0.324227960   1.049474119   1.605566930
H        0.087541704   0.093709523   0.445968615
H        1.035852948   1.249330332   0.751986150
H        0.195638894   0.241804787   0.745428699

     Ekin =     0.00083315 Ryd   T =   11.7 K  Etot =  -393.60600118

     second order charge density extrapolation
  NEW K-POINTS
   0.2405045   0.1936684   0.1452775   0.5000000
   0.2405164   0.1936709  -0.1453004   0.5000000
   0.2405101  -0.1936777   0.1452810   0.5000000
   0.2405220  -0.1936752  -0.1452970   0.5000000

     extrapolated charge   96.09015, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3311.08 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.52E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3313.46 secs

     total energy              =  -393.60650944 ryd
     estimated scf accuracy    <     0.00024651 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.57E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3315.80 secs

     total energy              =  -393.60683604 ryd
     estimated scf accuracy    <     0.00079517 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.57E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3317.45 secs

     total energy              =  -393.60688653 ryd
     estimated scf accuracy    <     0.00010330 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3318.67 secs

     total energy              =  -393.60687205 ryd
     estimated scf accuracy    <     0.00006255 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.52E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3319.89 secs

     total energy              =  -393.60686247 ryd
     estimated scf accuracy    <     0.00002214 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.31E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3321.89 secs

     total energy              =  -393.60687011 ryd
     estimated scf accuracy    <     0.00000081 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.49E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3323.41 secs

     total energy              =  -393.60686985 ryd
     estimated scf accuracy    <     0.00000133 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.49E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is   3324.64 secs

     total energy              =  -393.60686962 ryd
     estimated scf accuracy    <     0.00000057 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.96E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3326.29 secs

     total energy              =  -393.60686971 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.58E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3328.29 secs

     total energy              =  -393.60686971 ryd
     estimated scf accuracy    <        5.6E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.87E-12,  avg # of iterations =  3.5

     total cpu time spent up to now is   3330.42 secs

     total energy              =  -393.60686971 ryd
     estimated scf accuracy    <        4.4E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.59E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3332.04 secs

     total energy              =  -393.60686971 ryd
     estimated scf accuracy    <        9.0E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.37E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3333.79 secs

     total energy              =  -393.60686971 ryd
     estimated scf accuracy    <        4.8E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.95E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3335.90 secs

     total energy              =  -393.60686971 ryd
     estimated scf accuracy    <        3.1E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.28E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   3337.60 secs

     total energy              =  -393.60686971 ryd
     estimated scf accuracy    <        8.4E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.80E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   3339.30 secs

     End of self-consistent calculation

!    total energy              =  -393.60686971 ryd
     estimated scf accuracy    <        2.9E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00083089    0.00080025    0.00008003
     atom   2 type  1   force =    -0.00084643   -0.00168908   -0.00014700
     atom   3 type  1   force =    -0.00093803    0.00089938    0.00024054
     atom   4 type  1   force =     0.00058451   -0.00152952    0.00011911
     atom   5 type  3   force =     0.00028157   -0.00033126   -0.00010627
     atom   6 type  3   force =    -0.00025445    0.00035820    0.00011982
     atom   7 type  3   force =    -0.00034988   -0.00086486   -0.00015370
     atom   8 type  3   force =     0.00050493    0.00020985   -0.00026682
     atom   9 type  4   force =    -0.00003556    0.00004621    0.00038474
     atom  10 type  4   force =     0.00000763   -0.00100725    0.00007223
     atom  11 type  4   force =    -0.00009410   -0.00005647    0.00028006
     atom  12 type  4   force =     0.00003802    0.00115828   -0.00004734
     atom  13 type  4   force =     0.00001382    0.00016167   -0.00024471
     atom  14 type  4   force =     0.00001855   -0.00081367   -0.00003260
     atom  15 type  4   force =    -0.00000490   -0.00008469   -0.00027083
     atom  16 type  4   force =     0.00001453    0.00107287    0.00017016
     atom  17 type  2   force =     0.00029894    0.00021224   -0.00050435
     atom  18 type  2   force =     0.00025019   -0.00002679    0.00016527
     atom  19 type  2   force =    -0.00006874    0.00121748    0.00023397
     atom  20 type  2   force =    -0.00019722   -0.00017835    0.00004581
     atom  21 type  2   force =    -0.00022142   -0.00003564    0.00025117
     atom  22 type  2   force =    -0.00017041   -0.00038269   -0.00010232
     atom  23 type  2   force =    -0.00023615    0.00018685    0.00023618
     atom  24 type  2   force =    -0.00012877   -0.00003490   -0.00010555
     atom  25 type  2   force =     0.00003690    0.00135258   -0.00025973
     atom  26 type  2   force =     0.00017270   -0.00017381    0.00006662
     atom  27 type  2   force =     0.00032277    0.00002247   -0.00031186
     atom  28 type  2   force =     0.00017011   -0.00048935    0.00008736

     Total force =     0.004546     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.67
   0.00000288  -0.00000009   0.00000071          0.42     -0.01      0.11
  -0.00000009   0.00001031   0.00000003         -0.01      1.52      0.00
   0.00000071   0.00000003   0.00000057          0.11      0.00      0.08


     Entering Dynamics;  it =   102   time =  0.14665 pico-seconds

  new lattice vectors (alat unit) :
   1.039557607   0.000014892   0.000043470
   0.000017918   1.291673605   0.000011118
   0.000071439   0.000015186   1.721037158
  new unit-cell volume =   2171.3929 (a.u.)^3
  new positions in cryst coord
C        0.641283460   0.451846136   0.624989345
C        0.858761065   0.548411616   0.124897042
C        0.358588817   0.951747765   0.875084971
C        0.141259257   0.048701742   0.375221672
N        0.863543079   0.583870114   0.625338192
N        0.636587134   0.416260531   0.125355268
N        0.136459885   0.083909784   0.874764582
N        0.363357309   0.916522198   0.374715012
O        0.010407120   0.571817867   0.518299024
O        0.887442500   0.702531598   0.730808748
O        0.489729933   0.428194151   0.018309948
O        0.612657013   0.297657189   0.230860544
O        0.989556803   0.071853204   0.981790067
O        0.112548838   0.202524540   0.769273632
O        0.510203740   0.928262574   0.481781731
O        0.387266164   0.798046128   0.269120450
H        0.584525063   0.427954318   0.741098432
H        0.496524610   0.532972015   0.563510247
H        0.687916548   0.313369720   0.566913683
H        0.915655162   0.572313832   0.240955665
H        0.003451575   0.467411957   0.063271816
H        0.811791694   0.686750075   0.066785636
H        0.415349815   0.928015597   0.759007083
H        0.503366641   0.032720067   0.936650186
H        0.311853388   0.813192842   0.933045226
H        0.084287969   0.072521150   0.259193650
H        0.996561982   0.967831676   0.436953441
H        0.188283946   0.187086804   0.433236584
  new positions in cart coord (alat unit)
C        0.666703844   0.583656769   1.075662786
C        0.892750347   0.708383495   0.214995879
C        0.372853300   1.229366096   1.506079921
C        0.146874813   0.062914556   0.645777122
N        0.897757912   0.754191971   1.076274294
N        0.661785411   0.537684124   0.215773375
N        0.141921907   0.108399369   1.505509215
N        0.377774046   1.183858633   0.644924444
O        0.010866073   0.738610072   0.892018689
O        0.922612397   0.907465835   1.257795399
O        0.509111458   0.553094654   0.031538150
O        0.636914084   0.384488564   0.397349516
O        1.028772728   0.092840533   1.689741001
O        0.117059585   0.261608961   1.323955649
O        0.530437229   1.199027179   0.829196761
O        0.402619011   1.030824972   0.463192002
H        0.607708087   0.552797256   1.275488106
H        0.516215742   0.688441836   0.969849583
H        0.715174995   0.404790250   0.975712902
H        0.951903758   0.739259966   0.414739820
H        0.003601006   0.603744700   0.108898493
H        0.843921308   0.887070049   0.114983486
H        0.431850911   1.198710963   1.306307766
H        0.523346120   0.042285367   1.612032019
H        0.324270788   1.050398542   1.605828102
H        0.087642015   0.093678846   0.446086374
H        1.036032146   1.250144106   0.752067190
H        0.195766311   0.241664470   0.745626524

     Ekin =     0.00085522 Ryd   T =   11.7 K  Etot =  -393.60601450

     second order charge density extrapolation
  NEW K-POINTS
   0.2404781   0.1935428   0.1452496   0.5000000
   0.2404902   0.1935453  -0.1452729   0.5000000
   0.2404836  -0.1935519   0.1452530   0.5000000
   0.2404958  -0.1935494  -0.1452695   0.5000000

     extrapolated charge   96.09104, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3344.73 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.53E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3347.11 secs

     total energy              =  -393.60654404 ryd
     estimated scf accuracy    <     0.00024745 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.58E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3349.47 secs

     total energy              =  -393.60687519 ryd
     estimated scf accuracy    <     0.00080636 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.58E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3351.12 secs

     total energy              =  -393.60692452 ryd
     estimated scf accuracy    <     0.00010588 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.10E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3352.34 secs

     total energy              =  -393.60690731 ryd
     estimated scf accuracy    <     0.00006129 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.38E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3353.69 secs

     total energy              =  -393.60690506 ryd
     estimated scf accuracy    <     0.00001415 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.47E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3355.57 secs

     total energy              =  -393.60690838 ryd
     estimated scf accuracy    <     0.00000032 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.35E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3357.73 secs

     total energy              =  -393.60690862 ryd
     estimated scf accuracy    <     0.00000035 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.35E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3359.19 secs

     total energy              =  -393.60690842 ryd
     estimated scf accuracy    <     0.00000044 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.35E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is   3360.91 secs

     total energy              =  -393.60690847 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.70E-11,  avg # of iterations =  3.5

     total cpu time spent up to now is   3362.79 secs

     total energy              =  -393.60690848 ryd
     estimated scf accuracy    <        6.5E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.73E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   3364.53 secs

     total energy              =  -393.60690848 ryd
     estimated scf accuracy    <        1.1E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.18E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3366.22 secs

     total energy              =  -393.60690848 ryd
     estimated scf accuracy    <        3.8E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.92E-13,  avg # of iterations =  2.8

     total cpu time spent up to now is   3367.82 secs

     total energy              =  -393.60690848 ryd
     estimated scf accuracy    <        1.6E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.65E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3369.58 secs

     total energy              =  -393.60690848 ryd
     estimated scf accuracy    <        8.6E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.98E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3371.63 secs

     total energy              =  -393.60690848 ryd
     estimated scf accuracy    <        6.9E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.22E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   3373.27 secs

     End of self-consistent calculation

!    total energy              =  -393.60690848 ryd
     estimated scf accuracy    <        6.4E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00078563    0.00122244    0.00036336
     atom   2 type  1   force =    -0.00105639   -0.00155605    0.00026903
     atom   3 type  1   force =    -0.00082429    0.00131843    0.00005643
     atom   4 type  1   force =     0.00086116   -0.00148951   -0.00008903
     atom   5 type  3   force =     0.00005773   -0.00037367    0.00030855
     atom   6 type  3   force =    -0.00025971    0.00035656    0.00015946
     atom   7 type  3   force =    -0.00037434   -0.00077504   -0.00019849
     atom   8 type  3   force =     0.00042580    0.00017932   -0.00019132
     atom   9 type  4   force =     0.00010711    0.00005773    0.00019346
     atom  10 type  4   force =     0.00003888   -0.00101505   -0.00005287
     atom  11 type  4   force =    -0.00008244   -0.00002163    0.00021050
     atom  12 type  4   force =     0.00003113    0.00105787    0.00003599
     atom  13 type  4   force =    -0.00001633    0.00011122   -0.00019068
     atom  14 type  4   force =     0.00002017   -0.00081875   -0.00001996
     atom  15 type  4   force =     0.00002989   -0.00006990   -0.00025187
     atom  16 type  4   force =     0.00005140    0.00098824    0.00007815
     atom  17 type  2   force =     0.00035601    0.00026815   -0.00049597
     atom  18 type  2   force =     0.00010309    0.00006459    0.00007734
     atom  19 type  2   force =     0.00011833    0.00072104   -0.00006512
     atom  20 type  2   force =    -0.00029697   -0.00016754   -0.00034889
     atom  21 type  2   force =    -0.00000669   -0.00015053    0.00010811
     atom  22 type  2   force =    -0.00007615   -0.00036632   -0.00003229
     atom  23 type  2   force =    -0.00017166    0.00016073    0.00001731
     atom  24 type  2   force =    -0.00006681    0.00004128   -0.00004061
     atom  25 type  2   force =    -0.00015715    0.00085796    0.00005219
     atom  26 type  2   force =     0.00016077   -0.00012284    0.00010651
     atom  27 type  2   force =     0.00010500   -0.00015776   -0.00015908
     atom  28 type  2   force =     0.00013682   -0.00032096    0.00009979

     Total force =     0.004388     Total SCF correction =     0.000007


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.76
   0.00000330  -0.00000018   0.00000016          0.49     -0.03      0.02
  -0.00000018   0.00001139   0.00000003         -0.03      1.68      0.00
   0.00000016   0.00000003   0.00000088          0.02      0.00      0.13


     Entering Dynamics;  it =   103   time =  0.14810 pico-seconds

  new lattice vectors (alat unit) :
   1.039675242   0.000014719   0.000044646
   0.000017710   1.292522588   0.000011138
   0.000073372   0.000015213   1.721366470
  new unit-cell volume =   2173.4817 (a.u.)^3
  new positions in cryst coord
C        0.641323399   0.451896433   0.625000756
C        0.858709286   0.548351142   0.124905321
C        0.358538291   0.951813084   0.875086895
C        0.141317808   0.048621598   0.375217849
N        0.863545557   0.583855831   0.625347472
N        0.636572596   0.416276449   0.125360682
N        0.136437681   0.083873261   0.874757454
N        0.363382024   0.916530506   0.374708343
O        0.010424389   0.571825157   0.518317309
O        0.887449382   0.702392765   0.730802958
O        0.489704364   0.428189386   0.018348960
O        0.612661536   0.297778016   0.230863810
O        0.989553067   0.071872368   0.981764407
O        0.112553168   0.202388357   0.769271092
O        0.510208963   0.928253226   0.481755662
O        0.387272778   0.798145345   0.269126352
H        0.584587696   0.427992402   0.741046597
H        0.496594279   0.533009689   0.563542001
H        0.687968564   0.313602377   0.566894447
H        0.915597188   0.572288518   0.240911799
H        0.003452304   0.467360128   0.063297527
H        0.811731589   0.686513163   0.066770621
H        0.415254115   0.928087801   0.759010745
H        0.503315987   0.032746939   0.936631902
H        0.311793114   0.813436434   0.933059754
H        0.084390002   0.072459526   0.259234945
H        0.996596387   0.967783467   0.436920252
H        0.188413743   0.186845638   0.433294092
  new positions in cart coord (alat unit)
C        0.666821921   0.584105294   1.075889012
C        0.892797660   0.708770777   0.215052278
C        0.372844448   1.230258501   1.506371849
C        0.146953018   0.062852302   0.645894276
N        0.897863159   0.754669074   1.076497228
N        0.661845337   0.538057990   0.215824732
N        0.141916548   0.108423400   1.505785176
N        0.377843018   1.184647431   0.645036809
O        0.010886136   0.739104970   0.892220872
O        0.922725210   0.907882695   1.258027154
O        0.509142433   0.553451941   0.031611917
O        0.636991243   0.384897342   0.397431891
O        1.028887132   0.092926160   1.690021312
O        0.117078770   0.261604883   1.324204743
O        0.530503414   1.199803101   0.829311162
O        0.402671801   1.031630681   0.463291258
H        0.607843306   0.553209725   1.275643632
H        0.516347565   0.688942945   0.970090413
H        0.715311032   0.405356907   0.975867302
H        0.951951539   0.739712977   0.414744745
H        0.003602196   0.604074536   0.108963601
H        0.843954294   0.887346734   0.114980595
H        0.431801549   1.199592105   1.306564524
H        0.523354473   0.042347815   1.612309587
H        0.324246448   1.051403749   1.606160755
H        0.087758499   0.093660760   0.446242917
H        1.036185787   1.250903307   0.752155146
H        0.195924204   0.241511573   0.745868415

     Ekin =     0.00088843 Ryd   T =   11.6 K  Etot =  -393.60602004

     second order charge density extrapolation
  NEW K-POINTS
   0.2404507   0.1934157   0.1452215   0.5000000
   0.2404632   0.1934182  -0.1452454   0.5000000
   0.2404562  -0.1934248   0.1452249   0.5000000
   0.2404687  -0.1934223  -0.1452420   0.5000000

     extrapolated charge   96.09229, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3378.69 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.62E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3381.07 secs

     total energy              =  -393.60657131 ryd
     estimated scf accuracy    <     0.00025594 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.67E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3383.42 secs

     total energy              =  -393.60691431 ryd
     estimated scf accuracy    <     0.00082709 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.67E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3385.09 secs

     total energy              =  -393.60696088 ryd
     estimated scf accuracy    <     0.00010896 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3386.32 secs

     total energy              =  -393.60694655 ryd
     estimated scf accuracy    <     0.00005486 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.71E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3387.74 secs

     total energy              =  -393.60694728 ryd
     estimated scf accuracy    <     0.00001144 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.19E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3389.26 secs

     total energy              =  -393.60694750 ryd
     estimated scf accuracy    <     0.00000194 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.02E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   3391.14 secs

     total energy              =  -393.60694812 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.68E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3393.23 secs

     total energy              =  -393.60694809 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.68E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3394.93 secs

     total energy              =  -393.60694810 ryd
     estimated scf accuracy    <        8.0E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.38E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3396.65 secs

     total energy              =  -393.60694811 ryd
     estimated scf accuracy    <        1.4E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.44E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3398.21 secs

     total energy              =  -393.60694811 ryd
     estimated scf accuracy    <        1.0E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3399.67 secs

     total energy              =  -393.60694811 ryd
     estimated scf accuracy    <        3.3E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.40E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is   3401.04 secs

     total energy              =  -393.60694811 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.57E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3402.83 secs

     total energy              =  -393.60694811 ryd
     estimated scf accuracy    <        1.5E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.60E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3404.87 secs

     End of self-consistent calculation

!    total energy              =  -393.60694811 ryd
     estimated scf accuracy    <        9.6E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00082575    0.00172119   -0.00004296
     atom   2 type  1   force =    -0.00071641   -0.00214404   -0.00013573
     atom   3 type  1   force =    -0.00066066    0.00169712   -0.00020346
     atom   4 type  1   force =     0.00087910   -0.00160593    0.00035268
     atom   5 type  3   force =     0.00032547   -0.00061901   -0.00007449
     atom   6 type  3   force =    -0.00028854    0.00035857    0.00026522
     atom   7 type  3   force =    -0.00036636   -0.00062067   -0.00020337
     atom   8 type  3   force =     0.00039407    0.00011282   -0.00019160
     atom   9 type  4   force =    -0.00017477    0.00006501    0.00042957
     atom  10 type  4   force =     0.00006080   -0.00073787    0.00020384
     atom  11 type  4   force =    -0.00002537   -0.00000833    0.00018179
     atom  12 type  4   force =     0.00001328    0.00097111    0.00006113
     atom  13 type  4   force =    -0.00002853    0.00004224   -0.00015420
     atom  14 type  4   force =    -0.00002565   -0.00075448   -0.00007806
     atom  15 type  4   force =     0.00004969   -0.00006944   -0.00023958
     atom  16 type  4   force =     0.00009150    0.00091191    0.00002533
     atom  17 type  2   force =     0.00025346    0.00019521   -0.00007551
     atom  18 type  2   force =     0.00009373    0.00001593    0.00011168
     atom  19 type  2   force =     0.00018178    0.00034100   -0.00022755
     atom  20 type  2   force =    -0.00026144   -0.00014439   -0.00008737
     atom  21 type  2   force =    -0.00033192    0.00008042    0.00033475
     atom  22 type  2   force =    -0.00013350    0.00001067   -0.00022046
     atom  23 type  2   force =    -0.00017437    0.00013398    0.00018631
     atom  24 type  2   force =    -0.00011848    0.00001718   -0.00010748
     atom  25 type  2   force =    -0.00021905    0.00039573    0.00023828
     atom  26 type  2   force =     0.00008718   -0.00002570   -0.00014526
     atom  27 type  2   force =     0.00022899   -0.00007956   -0.00024202
     atom  28 type  2   force =     0.00004023   -0.00026064    0.00003853

     Total force =     0.004665     Total SCF correction =     0.000008


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.82
   0.00000275  -0.00000029   0.00000049          0.40     -0.04      0.07
  -0.00000029   0.00001257  -0.00000021         -0.04      1.85     -0.03
   0.00000049  -0.00000021   0.00000149          0.07     -0.03      0.22


     Entering Dynamics;  it =   104   time =  0.14956 pico-seconds

  new lattice vectors (alat unit) :
   1.039796075   0.000014262   0.000046214
   0.000017160   1.293383409   0.000011121
   0.000075949   0.000015189   1.721696832
  new unit-cell volume =   2175.5995 (a.u.)^3
  new positions in cryst coord
C        0.641361625   0.451960645   0.624999197
C        0.858676628   0.548271115   0.124901177
C        0.358499605   0.951893385   0.875079427
C        0.141378034   0.048533790   0.375232835
N        0.863554933   0.583841810   0.625345935
N        0.636556582   0.416292272   0.125369625
N        0.136409584   0.083835584   0.874748040
N        0.363409835   0.916536753   0.374700173
O        0.010414707   0.571827876   0.518331285
O        0.887463274   0.702264016   0.730831410
O        0.489695061   0.428187228   0.018390062
O        0.612663693   0.297903216   0.230869921
O        0.989544494   0.071881298   0.981736809
O        0.112546936   0.202250203   0.769259800
O        0.510218132   0.928243290   0.481729242
O        0.387286058   0.798248510   0.269128484
H        0.584687322   0.428053981   0.741032526
H        0.496660194   0.533017722   0.563589869
H        0.688092848   0.313781264   0.566799668
H        0.915500724   0.572245836   0.240894812
H        0.003407155   0.467370985   0.063324033
H        0.811701287   0.686520658   0.066739474
H        0.415175676   0.928135488   0.759063036
H        0.503259769   0.032752907   0.936600910
H        0.311652663   0.813630940   0.933153196
H        0.084398245   0.072458631   0.259222976
H        0.996669682   0.967764776   0.436873958
H        0.188465955   0.186568636   0.433324531
  new positions in cart coord (alat unit)
C        0.666940524   0.584577041   1.076093804
C        0.892867482   0.709138907   0.215087742
C        0.372849278   1.231181516   1.506648631
C        0.147033656   0.062780515   0.646044256
N        0.897978543   0.755153125   1.076702517
N        0.661905701   0.538436501   0.215882533
N        0.141906025   0.108446786   1.506058166
N        0.377916306   1.185444305   0.645147089
O        0.010878351   0.739600709   0.892416172
O        0.922848386   0.908320384   1.258318946
O        0.509191747   0.553817520   0.031689505
O        0.637067950   0.385315322   0.397519638
O        1.029000276   0.092999104   1.690299685
O        0.117087758   0.261600347   1.324439611
O        0.530575327   1.200589064   0.829425612
O        0.402732661   1.032450990   0.463384434
H        0.608019209   0.553657511   1.275865133
H        0.516477271   0.689411922   0.970359773
H        0.715524675   0.405857904   0.975892483
H        0.951962176   0.740149986   0.414796508
H        0.003555576   0.604490888   0.109030142
H        0.844020662   0.887947020   0.114950288
H        0.431771616   1.200452492   1.306905933
H        0.523359228   0.042383470   1.612566442
H        0.324140050   1.052355378   1.606630353
H        0.087777895   0.093721932   0.446308083
H        1.036383011   1.251711756   0.752221332
H        0.196002272   0.241314048   0.746064256

     Ekin =     0.00092182 Ryd   T =   11.5 K  Etot =  -393.60602628

     second order charge density extrapolation
  NEW K-POINTS
   0.2404227   0.1932870   0.1451933   0.5000000
   0.2404356   0.1932895  -0.1452179   0.5000000
   0.2404280  -0.1932959   0.1451967   0.5000000
   0.2404409  -0.1932934  -0.1452145   0.5000000

     extrapolated charge   96.09351, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3410.31 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.84E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3412.66 secs

     total energy              =  -393.60658883 ryd
     estimated scf accuracy    <     0.00027807 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3415.02 secs

     total energy              =  -393.60694716 ryd
     estimated scf accuracy    <     0.00085804 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.90E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3416.68 secs

     total energy              =  -393.60698858 ryd
     estimated scf accuracy    <     0.00010879 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.13E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3417.90 secs

     total energy              =  -393.60697859 ryd
     estimated scf accuracy    <     0.00003625 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.78E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3419.74 secs

     total energy              =  -393.60698560 ryd
     estimated scf accuracy    <     0.00000196 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3421.21 secs

     total energy              =  -393.60698547 ryd
     estimated scf accuracy    <     0.00000152 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.59E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3422.62 secs

     total energy              =  -393.60698494 ryd
     estimated scf accuracy    <     0.00000095 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.86E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3424.35 secs

     total energy              =  -393.60698524 ryd
     estimated scf accuracy    <     0.00000015 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.53E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3425.80 secs

     total energy              =  -393.60698521 ryd
     estimated scf accuracy    <     0.00000011 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.19E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3427.21 secs

     total energy              =  -393.60698521 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.60E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3428.71 secs

     total energy              =  -393.60698521 ryd
     estimated scf accuracy    <        4.3E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.46E-12,  avg # of iterations =  2.2

     total cpu time spent up to now is   3430.37 secs

     total energy              =  -393.60698521 ryd
     estimated scf accuracy    <        1.6E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.62E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   3431.76 secs

     total energy              =  -393.60698521 ryd
     estimated scf accuracy    <        3.8E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.92E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3433.16 secs

     total energy              =  -393.60698521 ryd
     estimated scf accuracy    <        1.5E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.58E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is   3434.81 secs

     End of self-consistent calculation

!    total energy              =  -393.60698521 ryd
     estimated scf accuracy    <        9.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00122510    0.00125759   -0.00024410
     atom   2 type  1   force =    -0.00116215   -0.00069372   -0.00058226
     atom   3 type  1   force =    -0.00111224    0.00109966    0.00057304
     atom   4 type  1   force =     0.00069716   -0.00172129   -0.00071939
     atom   5 type  3   force =     0.00040390   -0.00042753    0.00021013
     atom   6 type  3   force =    -0.00023469    0.00046838    0.00022561
     atom   7 type  3   force =    -0.00030497   -0.00038450   -0.00032108
     atom   8 type  3   force =     0.00036468    0.00008898   -0.00019134
     atom   9 type  4   force =    -0.00023629    0.00015144    0.00055239
     atom  10 type  4   force =     0.00005590   -0.00093973   -0.00017572
     atom  11 type  4   force =    -0.00008175   -0.00002491    0.00009635
     atom  12 type  4   force =     0.00000158    0.00087467    0.00013034
     atom  13 type  4   force =    -0.00002098    0.00000594   -0.00015713
     atom  14 type  4   force =    -0.00007478   -0.00075457   -0.00004375
     atom  15 type  4   force =     0.00005365   -0.00006951   -0.00025159
     atom  16 type  4   force =     0.00011109    0.00084643   -0.00001000
     atom  17 type  2   force =     0.00025056    0.00010094   -0.00012236
     atom  18 type  2   force =    -0.00011540    0.00014629   -0.00001905
     atom  19 type  2   force =    -0.00002766    0.00073384    0.00012473
     atom  20 type  2   force =    -0.00023398   -0.00019092   -0.00013387
     atom  21 type  2   force =    -0.00018529   -0.00003573    0.00022314
     atom  22 type  2   force =     0.00015611   -0.00131520    0.00043726
     atom  23 type  2   force =    -0.00007773    0.00002002   -0.00018544
     atom  24 type  2   force =    -0.00002251    0.00013568   -0.00004145
     atom  25 type  2   force =     0.00003244    0.00082029   -0.00014107
     atom  26 type  2   force =     0.00035580   -0.00016361    0.00056111
     atom  27 type  2   force =     0.00001575   -0.00027861   -0.00008348
     atom  28 type  2   force =     0.00016671    0.00024968    0.00028898

     Total force =     0.004593     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.71
   0.00000290  -0.00000001   0.00000043          0.43      0.00      0.06
  -0.00000001   0.00001140   0.00000040          0.00      1.68      0.06
   0.00000043   0.00000040   0.00000027          0.06      0.06      0.04


     Entering Dynamics;  it =   105   time =  0.15101 pico-seconds

  new lattice vectors (alat unit) :
   1.039920292   0.000013796   0.000048124
   0.000016599   1.294254976   0.000011410
   0.000079088   0.000015584   1.722027392
  new unit-cell volume =   2177.7437 (a.u.)^3
  new positions in cryst coord
C        0.641429930   0.452015490   0.624990874
C        0.858607346   0.548240522   0.124880031
C        0.358431689   0.951945443   0.875101047
C        0.141420629   0.048449365   0.375205152
N        0.863568908   0.583830263   0.625350503
N        0.636543217   0.416313780   0.125377381
N        0.136379300   0.083805686   0.874728650
N        0.363439945   0.916542556   0.374690634
O        0.010403672   0.571833579   0.518346835
O        0.887472491   0.702142730   0.730813186
O        0.489657722   0.428178265   0.018415457
O        0.612663965   0.298030810   0.230884774
O        0.989538195   0.071882126   0.981708317
O        0.112528621   0.202109124   0.769253526
O        0.510227857   0.928233510   0.481701844
O        0.387304031   0.798355168   0.269127458
H        0.584812840   0.428093004   0.740995028
H        0.496651283   0.533025057   0.563588040
H        0.688079978   0.313985849   0.566828808
H        0.915400671   0.572179539   0.240859634
H        0.003351684   0.467360454   0.063364995
H        0.811715096   0.686441476   0.066761351
H        0.415173497   0.928134764   0.759054037
H        0.503254589   0.032787165   0.936594072
H        0.311667693   0.813856515   0.933120826
H        0.084424420   0.072448760   0.259250649
H        0.996670219   0.967705359   0.436862728
H        0.188475996   0.186585060   0.433335345
  new positions in cart coord (alat unit)
C        0.667092932   0.585041886   1.076287430
C        0.892902179   0.709576815   0.215094409
C        0.372825398   1.232078709   1.506976084
C        0.147096660   0.062713630   0.646120908
N        0.898101980   0.755646883   1.076918916
N        0.661971034   0.538826917   0.215938668
N        0.141894173   0.108481440   1.506314216
N        0.377993421   1.186250617   0.645255483
O        0.010869476   0.740106676   0.892614473
O        0.922970105   0.908775354   1.258531045
O        0.509213565   0.554178892   0.031740371
O        0.637144897   0.385739910   0.397622789
O        1.029119683   0.093062749   1.690577053
O        0.117084990   0.261594280   1.324683364
O        0.530649807   1.201385385   0.829538915
O        0.402799858   1.033284687   0.463472602
H        0.608224449   0.554081117   1.276046763
H        0.516531168   0.689885967   0.970544025
H        0.715598373   0.406396074   0.976131430
H        0.951972280   0.740562598   0.414817469
H        0.003498253   0.604884627   0.109121752
H        0.844135675   0.888442535   0.115011770
H        0.431822782   1.201260594   1.307142413
H        0.523419277   0.042456490   1.612865240
H        0.324196866   1.053356686   1.606883906
H        0.087816374   0.093772373   0.446441609
H        1.036508199   1.252478035   0.752348589
H        0.196037382   0.241497996   0.746226532

     Ekin =     0.00094362 Ryd   T =   11.4 K  Etot =  -393.60604159

     second order charge density extrapolation
  NEW K-POINTS
   0.2403938   0.1931570   0.1451649   0.5000000
   0.2404072   0.1931595  -0.1451905   0.5000000
   0.2403989  -0.1931657   0.1451684   0.5000000
   0.2404123  -0.1931631  -0.1451870   0.5000000

     extrapolated charge   96.09451, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3440.23 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  2.92E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3442.59 secs

     total energy              =  -393.60661086 ryd
     estimated scf accuracy    <     0.00028838 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.00E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3444.95 secs

     total energy              =  -393.60697955 ryd
     estimated scf accuracy    <     0.00088736 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.00E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3446.60 secs

     total energy              =  -393.60702277 ryd
     estimated scf accuracy    <     0.00011155 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.16E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3447.82 secs

     total energy              =  -393.60701295 ryd
     estimated scf accuracy    <     0.00003666 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.82E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3449.65 secs

     total energy              =  -393.60702010 ryd
     estimated scf accuracy    <     0.00000201 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.09E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3451.13 secs

     total energy              =  -393.60701986 ryd
     estimated scf accuracy    <     0.00000147 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.53E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3452.54 secs

     total energy              =  -393.60701952 ryd
     estimated scf accuracy    <     0.00000068 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.10E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3454.51 secs

     total energy              =  -393.60701978 ryd
     estimated scf accuracy    <     0.00000017 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.78E-10,  avg # of iterations =  2.5

     total cpu time spent up to now is   3455.87 secs

     total energy              =  -393.60701973 ryd
     estimated scf accuracy    <     0.00000014 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.42E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   3457.38 secs

     total energy              =  -393.60701973 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.97E-11,  avg # of iterations =  2.2

     total cpu time spent up to now is   3458.77 secs

     total energy              =  -393.60701973 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.12E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3460.30 secs

     total energy              =  -393.60701973 ryd
     estimated scf accuracy    <        2.1E-09 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   3461.67 secs

     total energy              =  -393.60701973 ryd
     estimated scf accuracy    <        8.6E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.97E-13,  avg # of iterations =  2.8

     total cpu time spent up to now is   3463.42 secs

     total energy              =  -393.60701973 ryd
     estimated scf accuracy    <        2.0E-10 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.06E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3465.25 secs

     total energy              =  -393.60701973 ryd
     estimated scf accuracy    <        2.4E-11 ryd

     iteration # 16     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.48E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3467.28 secs

     End of self-consistent calculation

!    total energy              =  -393.60701973 ryd
     estimated scf accuracy    <        4.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00067336    0.00200232   -0.00021822
     atom   2 type  1   force =    -0.00105302   -0.00079085   -0.00037119
     atom   3 type  1   force =    -0.00027241    0.00189780   -0.00049165
     atom   4 type  1   force =     0.00068794   -0.00057241    0.00055571
     atom   5 type  3   force =     0.00041214   -0.00066347   -0.00011539
     atom   6 type  3   force =    -0.00056941    0.00052743    0.00004193
     atom   7 type  3   force =    -0.00027834   -0.00051798   -0.00009930
     atom   8 type  3   force =     0.00030732    0.00026057   -0.00021283
     atom   9 type  4   force =    -0.00021676    0.00016599    0.00054538
     atom  10 type  4   force =     0.00006917   -0.00070412    0.00007782
     atom  11 type  4   force =     0.00016047   -0.00006803    0.00034975
     atom  12 type  4   force =     0.00006576    0.00096686   -0.00004233
     atom  13 type  4   force =    -0.00002092    0.00001379   -0.00019388
     atom  14 type  4   force =    -0.00007571   -0.00061029   -0.00018908
     atom  15 type  4   force =     0.00000210   -0.00007428   -0.00027266
     atom  16 type  4   force =     0.00012314    0.00075361   -0.00004414
     atom  17 type  2   force =     0.00015836    0.00011620    0.00001441
     atom  18 type  2   force =     0.00025010   -0.00006100    0.00025988
     atom  19 type  2   force =     0.00021188    0.00019179   -0.00023630
     atom  20 type  2   force =    -0.00021640   -0.00016926   -0.00012572
     atom  21 type  2   force =    -0.00019152    0.00000997    0.00016672
     atom  22 type  2   force =     0.00007313   -0.00142237    0.00037741
     atom  23 type  2   force =    -0.00031690    0.00018983    0.00052881
     atom  24 type  2   force =    -0.00035845   -0.00005086   -0.00024682
     atom  25 type  2   force =    -0.00024775    0.00006121    0.00035982
     atom  26 type  2   force =     0.00035235   -0.00026915    0.00033239
     atom  27 type  2   force =     0.00040995    0.00001180   -0.00035565
     atom  28 type  2   force =    -0.00013955   -0.00119509   -0.00039484

     Total force =     0.004683     Total SCF correction =     0.000005


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.58
   0.00000181  -0.00000033  -0.00000008          0.27     -0.05     -0.01
  -0.00000033   0.00001056   0.00000006         -0.05      1.55      0.01
  -0.00000008   0.00000006  -0.00000054         -0.01      0.01     -0.08


     Entering Dynamics;  it =   106   time =  0.15246 pico-seconds

  new lattice vectors (alat unit) :
   1.040046630   0.000013013   0.000047821
   0.000015657   1.295136495   0.000011754
   0.000078588   0.000016055   1.721812640
  new unit-cell volume =   2179.2199 (a.u.)^3
  new positions in cryst coord
C        0.641462191   0.452094906   0.624984434
C        0.858533460   0.548196026   0.124864488
C        0.358422231   0.952005667   0.875088510
C        0.141465098   0.048421761   0.375228016
N        0.863581171   0.583814251   0.625348194
N        0.636518089   0.416332069   0.125378336
N        0.136353057   0.083766696   0.874723228
N        0.363463431   0.916558721   0.374680775
O        0.010392097   0.571840665   0.518364427
O        0.887487803   0.702023212   0.730824054
O        0.489668759   0.428174723   0.018429581
O        0.612675479   0.298161102   0.230880050
O        0.989532978   0.071884888   0.981679146
O        0.112506988   0.201976965   0.769220618
O        0.510228110   0.928223479   0.481673403
O        0.387327076   0.798464450   0.269122431
H        0.584927920   0.428161627   0.741002879
H        0.496669228   0.533020013   0.563598324
H        0.688155835   0.314030176   0.566776775
H        0.915277833   0.572102936   0.240816554
H        0.003268135   0.467364606   0.063408273
H        0.811725949   0.686249870   0.066798750
H        0.415150719   0.928146074   0.759080042
H        0.503215553   0.032780873   0.936578094
H        0.311651278   0.813848930   0.933136139
H        0.084491015   0.072406531   0.259286382
H        0.996718301   0.967710166   0.436838219
H        0.188463383   0.186513370   0.433315558
  new positions in cart coord (alat unit)
C        0.667206785   0.585542993   1.076142087
C        0.892933227   0.710001856   0.215040753
C        0.372859511   1.232995995   1.506766789
C        0.147160545   0.062720654   0.646079675
N        0.898222973   0.756140420   1.076780584
N        0.662024865   0.539217152   0.215913337
N        0.141883592   0.108505123   1.506117016
N        0.378062713   1.187079394   0.645158249
O        0.010857956   0.740620171   0.892533640
O        0.923097125   0.909239163   1.258392786
O        0.509286495   0.554551377   0.031760735
O        0.637233880   0.386171004   0.397564991
O        1.029238713   0.093129379   1.690315728
O        0.117076128   0.261601552   1.324461538
O        0.530713414   1.202190476   0.829386664
O        0.402871871   1.034129809   0.463406311
H        0.608417250   0.554547256   1.275901128
H        0.516611794   0.690349183   0.970440735
H        0.715763616   0.406729996   0.975920014
H        0.951959509   0.740967167   0.414691481
H        0.003411314   0.605302018   0.109182815
H        0.844248832   0.888798886   0.115061816
H        0.431850293   1.202093442   1.307024375
H        0.523441757   0.042477289   1.612636450
H        0.324217937   1.054064487   1.606710069
H        0.087896106   0.093781604   0.446447462
H        1.036682992   1.253336736   0.752212605
H        0.196047680   0.241569681   0.746099409

     Ekin =     0.00094710 Ryd   T =   11.3 K  Etot =  -393.60607263

     second order charge density extrapolation
  NEW K-POINTS
   0.2403647   0.1930256   0.1451831   0.5000000
   0.2403781   0.1930283  -0.1452086   0.5000000
   0.2403696  -0.1930341   0.1451866   0.5000000
   0.2403829  -0.1930314  -0.1452050   0.5000000

     extrapolated charge   96.04385, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3472.95 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.33E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is   3475.34 secs

     total energy              =  -393.60697047 ryd
     estimated scf accuracy    <     0.00005709 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.95E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3477.68 secs

     total energy              =  -393.60704334 ryd
     estimated scf accuracy    <     0.00017776 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.95E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3479.34 secs

     total energy              =  -393.60704782 ryd
     estimated scf accuracy    <     0.00002253 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.35E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is   3480.99 secs

     total energy              =  -393.60705099 ryd
     estimated scf accuracy    <     0.00000094 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.75E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   3483.22 secs

     total energy              =  -393.60705125 ryd
     estimated scf accuracy    <     0.00000023 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.39E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   3484.97 secs

     total energy              =  -393.60705129 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.13E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3486.86 secs

     total energy              =  -393.60705130 ryd
     estimated scf accuracy    <        9.7E-09 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.01E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3489.01 secs

     total energy              =  -393.60705130 ryd
     estimated scf accuracy    <        5.6E-09 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.80E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   3490.74 secs

     total energy              =  -393.60705130 ryd
     estimated scf accuracy    <        2.2E-09 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.26E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is   3492.47 secs

     total energy              =  -393.60705131 ryd
     estimated scf accuracy    <        8.5E-11 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.84E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3494.66 secs

     total energy              =  -393.60705131 ryd
     estimated scf accuracy    <        2.1E-11 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.14E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3496.42 secs

     End of self-consistent calculation

!    total energy              =  -393.60705131 ryd
     estimated scf accuracy    <        4.8E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00104321    0.00089861   -0.00075255
     atom   2 type  1   force =    -0.00106341   -0.00140808   -0.00018002
     atom   3 type  1   force =    -0.00083696    0.00074366    0.00049837
     atom   4 type  1   force =     0.00081920   -0.00065419    0.00051507
     atom   5 type  3   force =     0.00013832   -0.00074658    0.00003956
     atom   6 type  3   force =    -0.00020600    0.00094131   -0.00008226
     atom   7 type  3   force =     0.00006152   -0.00048407   -0.00058269
     atom   8 type  3   force =     0.00001309    0.00059189   -0.00018160
     atom   9 type  4   force =     0.00013870    0.00007616    0.00002715
     atom  10 type  4   force =     0.00001308   -0.00047744    0.00038379
     atom  11 type  4   force =    -0.00026479   -0.00001018   -0.00018332
     atom  12 type  4   force =     0.00001918    0.00046247    0.00055073
     atom  13 type  4   force =    -0.00030919   -0.00010821    0.00031200
     atom  14 type  4   force =     0.00002153   -0.00057833   -0.00026116
     atom  15 type  4   force =     0.00036072    0.00003384    0.00026045
     atom  16 type  4   force =    -0.00001766    0.00047931   -0.00047956
     atom  17 type  2   force =     0.00008440    0.00009409    0.00012138
     atom  18 type  2   force =     0.00021089   -0.00001524    0.00019566
     atom  19 type  2   force =    -0.00007655    0.00124880    0.00031114
     atom  20 type  2   force =    -0.00005413   -0.00007898    0.00043601
     atom  21 type  2   force =     0.00000341   -0.00011656   -0.00004674
     atom  22 type  2   force =    -0.00017785   -0.00077537   -0.00009130
     atom  23 type  2   force =    -0.00022213    0.00022253    0.00001180
     atom  24 type  2   force =    -0.00027167    0.00000686   -0.00013579
     atom  25 type  2   force =     0.00002002    0.00122094   -0.00016374
     atom  26 type  2   force =     0.00026514   -0.00024405   -0.00002243
     atom  27 type  2   force =     0.00034271   -0.00001433   -0.00020895
     atom  28 type  2   force =    -0.00005478   -0.00130885   -0.00029102

     Total force =     0.004435     Total SCF correction =     0.000004


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.79
   0.00000287  -0.00000012   0.00000042          0.42     -0.02      0.06
  -0.00000012   0.00000957  -0.00000019         -0.02      1.41     -0.03
   0.00000042  -0.00000019   0.00000366          0.06     -0.03      0.54


     Entering Dynamics;  it =   107   time =  0.15391 pico-seconds

  new lattice vectors (alat unit) :
   1.040176320   0.000012123   0.000048155
   0.000014586   1.296027040   0.000011510
   0.000079139   0.000015721   1.721815217
  new unit-cell volume =   2180.9935 (a.u.)^3
  new positions in cryst coord
C        0.641526470   0.452137004   0.624956177
C        0.858470552   0.548128822   0.124858199
C        0.358385259   0.952029796   0.875102347
C        0.141518950   0.048387505   0.375248402
N        0.863585743   0.583793045   0.625349149
N        0.636511334   0.416358758   0.125376512
N        0.136356771   0.083746483   0.874704174
N        0.363463658   0.916580831   0.374675727
O        0.010392878   0.571840772   0.518364161
O        0.887490455   0.701945605   0.730874879
O        0.489667524   0.428174746   0.018428922
O        0.612678049   0.298208457   0.230926922
O        0.989531751   0.071884524   0.981680024
O        0.112513590   0.201850817   0.769174746
O        0.510229566   0.928223656   0.481674203
O        0.387324049   0.798520218   0.269077102
H        0.584987660   0.428215327   0.741057031
H        0.496708071   0.533018330   0.563619833
H        0.688143269   0.314147382   0.566801508
H        0.915277847   0.572101106   0.240834656
H        0.003271437   0.467358472   0.063404851
H        0.811653529   0.686020051   0.066773011
H        0.415110625   0.928179930   0.759076374
H        0.503147398   0.032783062   0.936558161
H        0.311656969   0.813932177   0.933124178
H        0.084575196   0.072343796   0.259278571
H        0.996804812   0.967706854   0.436807362
H        0.188455668   0.186337885   0.433287406
  new positions in cart coord (alat unit)
C        0.667356695   0.585999384   1.076095153
C        0.892978616   0.710402145   0.215030396
C        0.372867000   1.233874461   1.506792753
C        0.147235064   0.062719129   0.646115781
N        0.898339445   0.756631872   1.076783987
N        0.662100012   0.539621896   0.215910629
N        0.141905529   0.108553110   1.506086488
N        0.378109311   1.187923838   0.645150420
O        0.010859789   0.741129378   0.892534383
O        0.923214634   0.909762734   1.258482304
O        0.509348267   0.554932275   0.031759707
O        0.637315823   0.386497281   0.397646425
O        1.029366232   0.093191715   1.690320083
O        0.117097788   0.261617573   1.324384523
O        0.530780370   1.203016716   0.829389227
O        0.402918246   1.034912721   0.463328892
H        0.608555203   0.554997384   1.275996372
H        0.516716352   0.690821051   0.970479259
H        0.715839771   0.407160754   0.975964215
H        0.952077746   0.741473385   0.414723436
H        0.003414706   0.605710254   0.109176974
H        0.844278072   0.889111425   0.115017768
H        0.431861853   1.202963253   1.307019925
H        0.523436605   0.042508558   1.612604699
H        0.324263917   1.054896558   1.606691785
H        0.087994690   0.093764617   0.446434694
H        1.036901444   1.254193201   0.752160703
H        0.196064131   0.241508033   0.746052069

     Ekin =     0.00085208 Ryd   T =   11.3 K  Etot =  -393.60619923

     second order charge density extrapolation
  NEW K-POINTS
   0.2403349   0.1928932   0.1451828   0.5000000
   0.2403483   0.1928958  -0.1452084   0.5000000
   0.2403394  -0.1929012   0.1451863   0.5000000
   0.2403528  -0.1928986  -0.1452049   0.5000000

     extrapolated charge   96.07257, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3501.85 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.95E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3504.23 secs

     total energy              =  -393.60683462 ryd
     estimated scf accuracy    <     0.00018139 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.89E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3506.57 secs

     total energy              =  -393.60705418 ryd
     estimated scf accuracy    <     0.00054170 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.89E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3508.27 secs

     total energy              =  -393.60708737 ryd
     estimated scf accuracy    <     0.00006320 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.58E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3509.49 secs

     total energy              =  -393.60707613 ryd
     estimated scf accuracy    <     0.00002735 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.85E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3511.35 secs

     total energy              =  -393.60708224 ryd
     estimated scf accuracy    <     0.00000041 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3513.34 secs

     total energy              =  -393.60708235 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.82E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3515.42 secs

     total energy              =  -393.60708235 ryd
     estimated scf accuracy    <     0.00000009 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.52E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3517.17 secs

     total energy              =  -393.60708236 ryd
     estimated scf accuracy    <     0.00000005 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.06E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3518.88 secs

     total energy              =  -393.60708237 ryd
     estimated scf accuracy    <     0.00000002 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.15E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3520.36 secs

     total energy              =  -393.60708236 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.29E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3522.10 secs

     total energy              =  -393.60708237 ryd
     estimated scf accuracy    <        4.6E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.82E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is   3523.80 secs

     total energy              =  -393.60708237 ryd
     estimated scf accuracy    <        1.4E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.43E-13,  avg # of iterations =  2.2

     total cpu time spent up to now is   3525.43 secs

     total energy              =  -393.60708237 ryd
     estimated scf accuracy    <        2.8E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.93E-14,  avg # of iterations =  3.8

     total cpu time spent up to now is   3527.39 secs

     total energy              =  -393.60708237 ryd
     estimated scf accuracy    <        1.0E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.08E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3529.10 secs

     End of self-consistent calculation

!    total energy              =  -393.60708237 ryd
     estimated scf accuracy    <        1.5E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00064662    0.00105349    0.00049642
     atom   2 type  1   force =    -0.00054822   -0.00172149    0.00024851
     atom   3 type  1   force =    -0.00086035    0.00077168    0.00011190
     atom   4 type  1   force =     0.00075479   -0.00122833   -0.00037992
     atom   5 type  3   force =     0.00042395   -0.00027341    0.00050843
     atom   6 type  3   force =    -0.00044042    0.00006621    0.00075670
     atom   7 type  3   force =    -0.00025800   -0.00061108   -0.00033261
     atom   8 type  3   force =     0.00039690    0.00003479   -0.00063156
     atom   9 type  4   force =     0.00002594    0.00016406    0.00024475
     atom  10 type  4   force =    -0.00013105   -0.00115301   -0.00044836
     atom  11 type  4   force =    -0.00012921   -0.00005036    0.00002940
     atom  12 type  4   force =     0.00014470    0.00133105   -0.00047749
     atom  13 type  4   force =    -0.00001053   -0.00000171   -0.00009592
     atom  14 type  4   force =     0.00006478   -0.00071471   -0.00002255
     atom  15 type  4   force =     0.00016456   -0.00004185   -0.00004484
     atom  16 type  4   force =    -0.00018483    0.00123504    0.00041323
     atom  17 type  2   force =     0.00030869    0.00022250   -0.00072782
     atom  18 type  2   force =     0.00021018   -0.00002653    0.00014550
     atom  19 type  2   force =     0.00007030    0.00110995    0.00011845
     atom  20 type  2   force =    -0.00025249   -0.00019755   -0.00001765
     atom  21 type  2   force =    -0.00027318    0.00000643    0.00012613
     atom  22 type  2   force =    -0.00025214   -0.00044548   -0.00025820
     atom  23 type  2   force =    -0.00026301    0.00025760    0.00018570
     atom  24 type  2   force =    -0.00017390    0.00000449   -0.00004216
     atom  25 type  2   force =    -0.00003886    0.00135204   -0.00012751
     atom  26 type  2   force =     0.00029228   -0.00025754    0.00019581
     atom  27 type  2   force =     0.00014452   -0.00010306   -0.00005363
     atom  28 type  2   force =     0.00016797   -0.00078323    0.00007929

     Total force =     0.004739     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.45
   0.00000215   0.00000011   0.00000073          0.32      0.02      0.11
   0.00000011   0.00000795  -0.00000044          0.02      1.17     -0.07
   0.00000073  -0.00000044  -0.00000095          0.11     -0.07     -0.14


     Entering Dynamics;  it =   108   time =  0.15536 pico-seconds

  new lattice vectors (alat unit) :
   1.040308518   0.000012563   0.000049067
   0.000015116   1.296925059   0.000011192
   0.000080637   0.000015286   1.721814696
  new unit-cell volume =   2182.7815 (a.u.)^3
  new positions in cryst coord
C        0.641557720   0.452178496   0.624971982
C        0.858437755   0.548044531   0.124867754
C        0.358341453   0.952061161   0.875105478
C        0.141551797   0.048344052   0.375237636
N        0.863596943   0.583787969   0.625357356
N        0.636506948   0.416358391   0.125381370
N        0.136342901   0.083720935   0.874693839
N        0.363470898   0.916580714   0.374668880
O        0.010392881   0.571841444   0.518364968
O        0.887483374   0.701897075   0.730860046
O        0.489666009   0.428174196   0.018429279
O        0.612681919   0.298236539   0.230918827
O        0.989532020   0.071884607   0.981679600
O        0.112529095   0.201720131   0.769171630
O        0.510231357   0.928223186   0.481673689
O        0.387316984   0.798557368   0.269086971
H        0.585006092   0.428225526   0.741027666
H        0.496771259   0.533011787   0.563645793
H        0.688161900   0.314351192   0.566816201
H        0.915253800   0.572086472   0.240829383
H        0.003250504   0.467360376   0.063411127
H        0.811506377   0.685819226   0.066681017
H        0.415054589   0.928223798   0.759101693
H        0.503058490   0.032784887   0.936545803
H        0.311649336   0.814120183   0.933111276
H        0.084667299   0.072279069   0.259317815
H        0.996883211   0.967658996   0.436790544
H        0.188520120   0.186117941   0.433308352
  new positions in cart coord (alat unit)
C        0.667475193   0.586459237   1.076122483
C        0.893058463   0.710785379   0.215047389
C        0.372870624   1.234769857   1.506797711
C        0.147288530   0.062706127   0.646097162
N        0.898466508   0.757149655   1.076798393
N        0.662180004   0.539995544   0.215919377
N        0.141910480   0.108594862   1.506068334
N        0.378165939   1.188746791   0.645138476
O        0.010862246   0.741643553   0.892535330
O        0.923326058   0.910330227   1.258456971
O        0.509411679   0.555316278   0.031760623
O        0.637401348   0.386801669   0.397632830
O        1.029498837   0.093256387   1.690319720
O        0.117130050   0.261629064   1.324378795
O        0.530850900   1.203849684   0.829388261
O        0.402962927   1.035678041   0.463345844
H        0.608653049   0.555395093   1.275945823
H        0.516848880   0.691291201   0.970523950
H        0.715951145   0.407707249   0.975989749
H        0.952174392   0.741968462   0.414714883
H        0.003393705   0.606132393   0.109187600
H        0.844232740   0.889467355   0.114859849
H        0.431860068   1.203853523   1.307063205
H        0.523412049   0.042540178   1.612583378
H        0.324299009   1.055871046   1.606669111
H        0.088102116   0.093745563   0.446502188
H        1.037115945   1.255000402   0.752132121
H        0.196156841   0.241390014   0.746088022

     Ekin =     0.00083511 Ryd   T =   11.2 K  Etot =  -393.60624725

     second order charge density extrapolation
  NEW K-POINTS
   0.2403042   0.1927596   0.1451827   0.5000000
   0.2403178   0.1927621  -0.1452086   0.5000000
   0.2403088  -0.1927677   0.1451861   0.5000000
   0.2403225  -0.1927652  -0.1452052   0.5000000

     extrapolated charge   96.07846, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3534.73 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.80E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3537.10 secs

     total energy              =  -393.60684794 ryd
     estimated scf accuracy    <     0.00017562 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.83E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is   3539.69 secs

     total energy              =  -393.60709146 ryd
     estimated scf accuracy    <     0.00059555 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.83E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3541.33 secs

     total energy              =  -393.60712183 ryd
     estimated scf accuracy    <     0.00008107 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.45E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3542.56 secs

     total energy              =  -393.60710661 ryd
     estimated scf accuracy    <     0.00003732 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.89E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3544.37 secs

     total energy              =  -393.60711373 ryd
     estimated scf accuracy    <     0.00000077 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.00E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is   3546.46 secs

     total energy              =  -393.60711406 ryd
     estimated scf accuracy    <     0.00000013 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.37E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3548.27 secs

     total energy              =  -393.60711405 ryd
     estimated scf accuracy    <     0.00000010 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.02E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   3549.98 secs

     total energy              =  -393.60711405 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.78E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3551.60 secs

     total energy              =  -393.60711405 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.29E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is   3553.30 secs

     total energy              =  -393.60711406 ryd
     estimated scf accuracy    <        2.5E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.64E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3554.88 secs

     total energy              =  -393.60711406 ryd
     estimated scf accuracy    <        4.3E-10 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.43E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is   3556.58 secs

     total energy              =  -393.60711406 ryd
     estimated scf accuracy    <        9.2E-11 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  9.60E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   3558.33 secs

     total energy              =  -393.60711406 ryd
     estimated scf accuracy    <        4.9E-11 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  5.06E-14,  avg # of iterations =  4.0

     total cpu time spent up to now is   3560.09 secs

     total energy              =  -393.60711406 ryd
     estimated scf accuracy    <        1.1E-11 ryd

     iteration # 15     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.14E-14,  avg # of iterations =  3.0

     total cpu time spent up to now is   3561.83 secs

     End of self-consistent calculation

!    total energy              =  -393.60711406 ryd
     estimated scf accuracy    <        1.1E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00078726    0.00154871    0.00033157
     atom   2 type  1   force =    -0.00078290   -0.00122673   -0.00022286
     atom   3 type  1   force =    -0.00089579    0.00131756    0.00001776
     atom   4 type  1   force =     0.00098010   -0.00187753    0.00012991
     atom   5 type  3   force =     0.00046004   -0.00031989    0.00041107
     atom   6 type  3   force =    -0.00056616   -0.00025720    0.00083772
     atom   7 type  3   force =    -0.00026896   -0.00091601    0.00002993
     atom   8 type  3   force =     0.00054900   -0.00002444   -0.00057733
     atom   9 type  4   force =    -0.00011801    0.00014107    0.00037875
     atom  10 type  4   force =    -0.00016984   -0.00120202   -0.00043595
     atom  11 type  4   force =     0.00003315   -0.00003612    0.00020990
     atom  12 type  4   force =     0.00019808    0.00157877   -0.00068241
     atom  13 type  4   force =     0.00007475    0.00000891   -0.00019782
     atom  14 type  4   force =     0.00000931   -0.00044714   -0.00029469
     atom  15 type  4   force =     0.00000648   -0.00004980   -0.00021788
     atom  16 type  4   force =    -0.00024869    0.00139025    0.00053984
     atom  17 type  2   force =     0.00025971    0.00022547   -0.00032159
     atom  18 type  2   force =     0.00013524    0.00001879    0.00009770
     atom  19 type  2   force =     0.00021349    0.00069934   -0.00013080
     atom  20 type  2   force =    -0.00029665   -0.00019970    0.00000699
     atom  21 type  2   force =    -0.00030845   -0.00002755    0.00016345
     atom  22 type  2   force =    -0.00003791   -0.00087106    0.00009502
     atom  23 type  2   force =    -0.00019416    0.00022536   -0.00006166
     atom  24 type  2   force =    -0.00007486    0.00003351    0.00001792
     atom  25 type  2   force =    -0.00020436    0.00087852    0.00016493
     atom  26 type  2   force =     0.00009711   -0.00013237   -0.00041157
     atom  27 type  2   force =     0.00014815   -0.00001306   -0.00009859
     atom  28 type  2   force =     0.00021486   -0.00046565    0.00022072

     Total force =     0.005129     Total SCF correction =     0.000003


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.45
   0.00000140   0.00000016   0.00000066          0.21      0.02      0.10
   0.00000016   0.00000800  -0.00000032          0.02      1.18     -0.05
   0.00000066  -0.00000032  -0.00000032          0.10     -0.05     -0.05


     Entering Dynamics;  it =   109   time =  0.15682 pico-seconds

  new lattice vectors (alat unit) :
   1.040442351   0.000012722   0.000050505
   0.000015307   1.297830605   0.000010646
   0.000083001   0.000014541   1.721814472
  new unit-cell volume =   2184.5863 (a.u.)^3
  new positions in cryst coord
C        0.641592629   0.452233542   0.624980694
C        0.858376004   0.547968943   0.124856792
C        0.358302383   0.952107601   0.875105871
C        0.141588303   0.048287974   0.375240951
N        0.863612335   0.583779390   0.625365584
N        0.636498163   0.416354951   0.125389153
N        0.136331532   0.083689799   0.874694858
N        0.363483906   0.916580207   0.374660759
O        0.010391649   0.571842465   0.518367157
O        0.887473601   0.701842328   0.730844926
O        0.489666414   0.428173999   0.018430308
O        0.612687459   0.298271647   0.230907272
O        0.989532781   0.071884680   0.981678458
O        0.112531421   0.201630134   0.769122546
O        0.510231261   0.928222788   0.481672289
O        0.387307246   0.798600562   0.269099750
H        0.585060235   0.428263774   0.740990493
H        0.496844474   0.533020729   0.563677854
H        0.688255485   0.314584387   0.566779978
H        0.915200225   0.572057949   0.240830376
H        0.003200665   0.467356403   0.063427271
H        0.811496278   0.685562748   0.066705162
H        0.414993409   0.928281176   0.759087339
H        0.502984451   0.032812464   0.936557359
H        0.311575962   0.814356816   0.933148596
H        0.084668828   0.072275625   0.259299979
H        0.996967402   0.967654615   0.436756226
H        0.188645956   0.185906410   0.433387431
  new positions in cart coord (alat unit)
C        0.667598939   0.586939781   1.076138021
C        0.893109499   0.711183601   0.215029418
C        0.372880182   1.235691667   1.506798186
C        0.147346351   0.062676868   0.646102966
N        0.898599690   0.757666840   1.076813344
N        0.662256426   0.540368119   0.215933438
N        0.141918981   0.108629636   1.506070041
N        0.378229177   1.189575916   0.645124434
O        0.010863690   0.742162323   0.892538686
O        0.923436524   0.910894371   1.258431665
O        0.509477758   0.555703817   0.031762861
O        0.637489711   0.387117224   0.397613603
O        1.029634394   0.093321001   1.690318919
O        0.117149381   0.261694374   1.324294160
O        0.530920400   1.204689438   0.829385970
O        0.403005421   1.036457091   0.463367907
H        0.608789505   0.555832051   1.275882262
H        0.516992977   0.691785132   0.970579455
H        0.716142014   0.408294243   0.975928078
H        0.952241819   0.742449460   0.414717539
H        0.003342525   0.606550406   0.109215130
H        0.844331126   0.889755610   0.114902197
H        0.431853932   1.204768037   1.307038408
H        0.523404562   0.042605037   1.612603768
H        0.324266743   1.056914732   1.606733164
H        0.088115663   0.093806366   0.446471501
H        1.037338170   1.255870808   0.752073845
H        0.196314059   0.241283730   0.746224257

     Ekin =     0.00082445 Ryd   T =   11.1 K  Etot =  -393.60628961

     second order charge density extrapolation
  NEW K-POINTS
   0.2402730   0.1926251   0.1451825   0.5000000
   0.2402871   0.1926275  -0.1452089   0.5000000
   0.2402777  -0.1926332   0.1451857   0.5000000
   0.2402918  -0.1926308  -0.1452056   0.5000000

     extrapolated charge   96.07902, renormalised to   96.00000
     second order wave-functions extrapolation

     total cpu time spent up to now is   3567.26 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  1.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.94E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is   3569.64 secs

     total energy              =  -393.60686946 ryd
     estimated scf accuracy    <     0.00019007 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is   3571.98 secs

     total energy              =  -393.60712073 ryd
     estimated scf accuracy    <     0.00060987 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.98E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is   3573.63 secs

     total energy              =  -393.60715173 ryd
     estimated scf accuracy    <     0.00007927 ryd

     iteration #  4     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  8.26E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is   3574.85 secs

     total energy              =  -393.60714024 ryd
     estimated scf accuracy    <     0.00003183 ryd

     iteration #  5     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  3.32E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is   3576.67 secs

     total energy              =  -393.60714637 ryd
     estimated scf accuracy    <     0.00000096 ryd

     iteration #  6     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is   3578.38 secs

     total energy              =  -393.60714644 ryd
     estimated scf accuracy    <     0.00000022 ryd

     iteration #  7     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  2.25E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is   3580.23 secs

     total energy              =  -393.60714647 ryd
     estimated scf accuracy    <     0.00000007 ryd

     iteration #  8     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  7.38E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3582.21 secs

     total energy              =  -393.60714648 ryd
     estimated scf accuracy    <     0.00000006 ryd

     iteration #  9     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  6.15E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is   3583.84 secs

     total energy              =  -393.60714647 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 10     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.04E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   3585.38 secs

     total energy              =  -393.60714648 ryd
     estimated scf accuracy    <        4.8E-09 ryd

     iteration # 11     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.98E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   3586.97 secs

     total energy              =  -393.60714648 ryd
     estimated scf accuracy    <        1.2E-09 ryd

     iteration # 12     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.22E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is   3588.38 secs

     total energy              =  -393.60714648 ryd
     estimated scf accuracy    <        4.1E-10 ryd

     iteration # 13     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  4.22E-13,  avg # of iterations =  2.5

     total cpu time spent up to now is   3589.96 secs

     total energy              =  -393.60714648 ryd
     estimated scf accuracy    <        1.1E-10 ryd

     iteration # 14     ecut=    40.00 ryd     beta=0.80
     Davidson diagonalization with overlap
     ethr =  1.20E-13,  avg # of iterations =  3.5

     total cpu time spent up to now is   3591.83 secs

     End of self-consistent calculation

!    total energy              =  -393.60714648 ryd
     estimated scf accuracy    <        8.3E-12 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):






------=_Part_2444_15345920.1138314338369--