[Pw_forum] Re: convergence of phonon

Eduardo Ariel Menendez P emenendez at macul.ciencias.uchile.cl
Wed Jan 19 14:29:08 CET 2005


Hello phonon community,
Thanks to nicola marzari for his advice on the parameters for phonon
calculation.
However, I have tested the convergence of the phonon
frequencies against the wavefunction cutoff, and I do not find convegence.
I am surprised that I obtain very large negative frequencies like
     omega( 1) =      -4.995406 [THz] =    -166.629919 [cm-1]
     omega( 2) =      -4.995406 [THz] =    -166.629919 [cm-1]
     omega( 3) =      -4.474172 [THz] =    -149.243320 [cm-1]
     omega( 4) =      -4.474172 [THz] =    -149.243320 [cm-1]
     omega( 5) =      -2.511886 [THz] =     -83.788069 [cm-1]
     omega( 6) =      -2.511886 [THz] =     -83.788069 [cm-1]
     omega( 7) =       0.734339 [THz] =      24.495069 [cm-1]
     omega( 8) =       1.858145 [THz] =      61.981460 [cm-1]
  etc, up to omega(36)

These frequencies were obtained for a geometry optimized, using the same
parameters in the scf/optimization and phonon calculation. The relevant
parameters are
ecutwfc =60
ecutrho = 320.0
degauss = 0.002
smearing = 'fermi-dirac'
..........
conv_thr =  1.0d-8
.........
K_POINTS automatic
 10 10 2   0 0 0

for the phonon calculation I have used this input
phonons of Ti3SiC2 at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='tisic',
  epsil=.false.,
  elph=.false.,
  amass(1)=47.8671,
  amass(2)=28.0855,
  amass(3)=12.01078,
  outdir='/home/gonzalo/eariel/Ti3SiC2/PWSCF/Fonones/Struc_Opt/',
  fildyn='/home/gonzalo/eariel/Ti3SiC2/PWSCF/Fonones/Struc_Opt/tisic.dynG',
 /
0.0 0.0 0.0

If I set ecutwfc to 50,40,30, I obtain negative frequencies with much
lower absolute value, near -50 cm^-1, which is normal according to the
forum archives. ecutwfc=60 is certainly larger than
recommended by Nicola, and degauss is much smaller, but I had expected to
find a convergence in the phonon
frequencies, as I have found for the total energies and the forces.

What is the cause of this large negative frequencies and failure of
convergnce. Is it caused by a numerical
instability in the ph code for such a large cutoff?

Are they caused by the small value of degauss? I expected that a very
small 'degauss' caused convergence problem, but not an incorrect result
once
the convergence is achieved. In my case I obtain convergence in 15 scf
iterations and for phonon, in 4 iterations (). Hence I see no problem
here.

My k-point mesh seems converged for the energies. A test with a 15x15x3
mesh preduces a diference in total energy less than 0.00012 Ry, and a
maximum force difference of 0.04eV/Angstrom.

Below, you can see the whole input and output for scf and phonon
calculation.
Thanks
Eduardo


This is my input and output

 &control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='tisic',
    pseudo_dir = '/usr/local/PWscf/pseudo',
    outdir='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results'
 /
 &system
    ibrav=  4, celldm(1) =5.7778399, celldm(3)=   5.764022,
    nat=  12, ntyp= 3,
    ecutwfc =60
    ecutrho = 320.0 ,
    occupations = 'smearing' ,
    degauss = 0.002 ,
    smearing = 'fermi-dirac' ,
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
   Ti   47.867  Ti.vdb.UPF
   Si  28.0855  Si-ca-ggjr.UPF
   C   12.010   C.pz-rrkjus.UPF

ATOMIC_POSITIONS crystal
Ti       0.000000000   0.000000000   0.000000000
Ti       0.000000000   0.000000000   0.500000000
Ti       0.666667000   0.333333000   0.133610547
Ti       0.333333000   0.666667000   0.633610547
Ti       0.333333000   0.666667000   0.866389453
Ti       0.666667000   0.333333000   0.366389453
Si       0.000000000   0.000000000   0.250000000
Si       0.000000000   0.000000000   0.750000000
C        0.333333000   0.666667000   0.071914475
C        0.666667000   0.333333000   0.571914475
C        0.666667000   0.333333000   0.928085525
C        0.333333000   0.666667000   0.428085525

K_POINTS automatic
 10 10 2   0 0 0

     Program PWSCF     v.2.1    starts ...
     Today is 17Jan2005 at  7:57:31

     Parallel version (MPI)

     Number of processors in use:       3
     K-points division:     npool  =    3

     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 =192 npp = 192 ncplane = 1296

     Planes per process (smooth): nr3s=180 npps= 180 ncplanes=  900

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1    192    745  93309  180    559  60603  163   9719
  0    192    745  93309  180    559  60603  163   9719



     bravais-lattice index     =            4
     lattice parameter (a_0)   =       5.7778  a.u.
     unit-cell volume          =     962.8370 (a.u.)^3
     number of atoms/cell      =           12
     number of atomic types    =            3
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     320.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
     iswitch =  0

     celldm(1)=   5.777840  celldm(2)=   0.000000  celldm(3)=   5.764022
     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) = ( -0.500000  0.866025  0.000000 )
               a(3) = (  0.000000  0.000000  5.764022 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  0.577350  0.000000 )
               b(2) = (  0.000000  1.154701  0.000000 )
               b(3) = (  0.000000  0.000000  0.173490 )


     PSEUDO 1 is Ti (US)    zval = 12.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   851 points
     The pseudopotential has  6 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  5 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PSEUDO 2 is si (US)    zval =  4.0   lmax= 1   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   769 points
     The pseudopotential has  2 beta functions with:
                l(1) =   0
                l(2) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     PSEUDO 3 is C  (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of  1425 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
        Ti            12.00    47.86700     Ti( 1.00)
        Si             4.00    28.08550     si( 1.00)
        C              4.00    12.01000     C ( 1.00)

     24 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Ti  tau(  1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ti  tau(  2) = (   0.0000000   0.0000000   2.8820110  )
         3           Ti  tau(  3) = (   0.5000005   0.2886748   0.7701341  )
         4           Ti  tau(  4) = (  -0.0000005   0.5773506   3.6521451  )
         5           Ti  tau(  5) = (  -0.0000005   0.5773506   4.9938879  )
         6           Ti  tau(  6) = (   0.5000005   0.2886748   2.1118769  )
         7           Si  tau(  7) = (   0.0000000   0.0000000   1.4410055  )
         8           Si  tau(  8) = (   0.0000000   0.0000000   4.3230165  )
         9           C   tau(  9) = (  -0.0000005   0.5773506   0.4145166  )
        10           C   tau( 10) = (   0.5000005   0.2886748   3.2965276  )
        11           C   tau( 11) = (   0.5000005   0.2886748   5.3495054  )
        12           C   tau( 12) = (  -0.0000005   0.5773506   2.4674944  )

     number of k points=   28  gaussian broad. (ryd)=  0.0020     ngauss = -99
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0100000
        k(   2) = (   0.0000000   0.0000000  -0.0867450), wk =   0.0100000
        k(   3) = (   0.0000000   0.1154701   0.0000000), wk =   0.0600000
        k(   4) = (   0.0000000   0.1154701  -0.0867450), wk =   0.0600000
        k(   5) = (   0.0000000   0.2309401   0.0000000), wk =   0.0600000
        k(   6) = (   0.0000000   0.2309401  -0.0867450), wk =   0.0600000
        k(   7) = (   0.0000000   0.3464102   0.0000000), wk =   0.0600000
        k(   8) = (   0.0000000   0.3464102  -0.0867450), wk =   0.0600000
        k(   9) = (   0.0000000   0.4618802   0.0000000), wk =   0.0600000
        k(  10) = (   0.0000000   0.4618802  -0.0867450), wk =   0.0600000
        k(  11) = (   0.0000000  -0.5773503   0.0000000), wk =   0.0300000
        k(  12) = (   0.0000000  -0.5773503  -0.0867450), wk =   0.0300000
        k(  13) = (   0.1000000   0.1732051   0.0000000), wk =   0.0600000
        k(  14) = (   0.1000000   0.1732051  -0.0867450), wk =   0.0600000
        k(  15) = (   0.1000000   0.2886751   0.0000000), wk =   0.1200000
        k(  16) = (   0.1000000   0.2886751  -0.0867450), wk =   0.1200000
        k(  17) = (   0.1000000   0.4041452   0.0000000), wk =   0.1200000
        k(  18) = (   0.1000000   0.4041452  -0.0867450), wk =   0.1200000
        k(  19) = (   0.1000000   0.5196152   0.0000000), wk =   0.1200000
        k(  20) = (   0.1000000   0.5196152  -0.0867450), wk =   0.1200000
        k(  21) = (   0.2000000   0.3464102   0.0000000), wk =   0.0600000
        k(  22) = (   0.2000000   0.3464102  -0.0867450), wk =   0.0600000
        k(  23) = (   0.2000000   0.4618802   0.0000000), wk =   0.1200000
        k(  24) = (   0.2000000   0.4618802  -0.0867450), wk =   0.1200000
        k(  25) = (   0.2000000   0.5773503   0.0000000), wk =   0.0600000
        k(  26) = (   0.2000000   0.5773503  -0.0867450), wk =   0.0600000
        k(  27) = (   0.3000000   0.5196152   0.0000000), wk =   0.0600000
        k(  28) = (   0.3000000   0.5196152  -0.0867450), wk =   0.0600000

     G cutoff =  270.5959  (  93309 G-vectors)     FFT grid: ( 36, 36,192)
     G cutoff =  202.9469  (  60603 G-vectors)  smooth grid: ( 30, 30,180)

     nbndx  =   232  nbnd   =    58  natomwfc =    84  npwx   =    7564
     nelec  =   96.00 nkb   =   148  ngl    =    4487

     Initial potential from superposition of free atoms

     starting charge =  87.99960
     Starting wfc are atomic

     total cpu time spent up to now is     83.80 secs

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.00E-02,  avg # of iterations =  2.8

     total cpu time spent up to now is    237.19 secs

     total energy              =  -760.37266174 ryd
     estimated scf accuracy    <     2.11557627 ryd

     iteration #  2     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  2.20E-03,  avg # of iterations =  5.2

     total cpu time spent up to now is    500.84 secs

     total energy              =  -748.52960179 ryd
     estimated scf accuracy    <    17.35530502 ryd

     iteration #  3     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  2.20E-03,  avg # of iterations =  5.3

     total cpu time spent up to now is    746.89 secs

     total energy              =  -761.74231472 ryd
     estimated scf accuracy    <     0.33626028 ryd

     iteration #  4     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  3.50E-04,  avg # of iterations =  6.6

     total cpu time spent up to now is    990.37 secs

     total energy              =  -760.80693258 ryd
     estimated scf accuracy    <     1.29717975 ryd

     iteration #  5     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  3.50E-04,  avg # of iterations =  5.9

     total cpu time spent up to now is   1220.80 secs

     total energy              =  -761.81596723 ryd
     estimated scf accuracy    <     0.18686546 ryd

     iteration #  6     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.95E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is   1405.91 secs

     total energy              =  -761.96375490 ryd
     estimated scf accuracy    <     0.01208415 ryd

     iteration #  7     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.26E-05,  avg # of iterations =  7.4

     total cpu time spent up to now is   1634.10 secs

     total energy              =  -761.97129253 ryd
     estimated scf accuracy    <     0.00265303 ryd

     iteration #  8     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  2.76E-06,  avg # of iterations =  2.9

     total cpu time spent up to now is   1826.76 secs

     total energy              =  -761.97246197 ryd
     estimated scf accuracy    <     0.00085980 ryd

     iteration #  9     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  8.96E-07,  avg # of iterations =  5.8

     total cpu time spent up to now is   2098.20 secs

     total energy              =  -761.97299714 ryd
     estimated scf accuracy    <     0.00035305 ryd

     iteration # 10     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  3.68E-07,  avg # of iterations =  2.5

     total cpu time spent up to now is   2315.70 secs

     total energy              =  -761.97319403 ryd
     estimated scf accuracy    <     0.00007853 ryd

     iteration # 11     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  8.18E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is   2526.24 secs

     total energy              =  -761.97325511 ryd
     estimated scf accuracy    <     0.00001643 ryd

     iteration # 12     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.71E-08,  avg # of iterations =  2.2

     total cpu time spent up to now is   2712.74 secs

     total energy              =  -761.97326315 ryd
     estimated scf accuracy    <     0.00000520 ryd

     iteration # 13     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  5.41E-09,  avg # of iterations =  3.6

     total cpu time spent up to now is   2959.73 secs

     total energy              =  -761.97326772 ryd
     estimated scf accuracy    <     0.00000017 ryd

     iteration # 14     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.74E-10,  avg # of iterations =  3.4

     total cpu time spent up to now is   3199.96 secs

     total energy              =  -761.97326783 ryd
     estimated scf accuracy    <     0.00000004 ryd

     iteration # 15     ecut=    60.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  4.30E-11,  avg # of iterations =  3.8

     total cpu time spent up to now is   3446.73 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 7553 PWs)   bands (ev):

   -42.5499 -42.5497 -42.5250 -42.5247 -42.4474 -42.4473 -19.4236 -19.4182
   -19.2044 -19.1944 -18.9426 -18.9426 -18.9423 -18.9423 -18.9308 -18.9308
   -18.9304 -18.9304 -18.9220 -18.9172 -18.8576 -18.8576 -18.8575 -18.8575
     1.5232   1.6933   2.4845   3.2061   3.4314   4.1547   7.5277   8.2190
     9.4358  10.5998  10.5998  10.6113  10.6113  10.8011  11.1407  11.8388
    11.8388  11.8744  11.8744  12.2238  13.9120  14.0254  14.0254  14.0581
    14.0581  14.1341  14.9582  14.9582  15.0362  15.0362  15.1034  15.1034
    16.0955  16.0955

          k = 0.0000 0.0000-0.0867 ( 7522 PWs)   bands (ev):

   -42.5498 -42.5498 -42.5248 -42.5248 -42.4473 -42.4473 -19.4209 -19.4209
   -19.1994 -19.1994 -18.9424 -18.9424 -18.9424 -18.9424 -18.9306 -18.9306
   -18.9306 -18.9306 -18.9196 -18.9196 -18.8576 -18.8576 -18.8575 -18.8575
     1.5956   1.5956   2.7525   2.7525   3.8939   3.8939   7.8210   7.8210
    10.0089  10.0089  10.6055  10.6055  10.6055  10.6055  11.8371  11.8371
    11.8565  11.8565  11.8565  11.8565  14.0347  14.0347  14.0414  14.0414
    14.0414  14.0414  15.0100  15.0100  15.0101  15.0101  15.1170  15.1170
    15.1170  15.1170

          k = 0.0000 0.1155 0.0000 ( 7507 PWs)   bands (ev):

   -42.5433 -42.5431 -42.5200 -42.5197 -42.4440 -42.4439 -19.4090 -19.4039
   -19.2049 -19.1955 -18.9876 -18.9860 -18.9764 -18.9755 -18.9555 -18.9552
   -18.9394 -18.9390 -18.9098 -18.9066 -18.8879 -18.8876 -18.8619 -18.8618
     1.7131   1.8677   2.6601   3.2888   3.5956   4.2070   7.7575   8.4097
     9.2919  10.2894  10.6583  10.6685  10.6793  10.8751  11.0204  11.4475
    11.8084  11.8097  11.8380  12.1855  13.6992  13.7563  13.8141  14.1265
    14.1893  14.2325  14.3113  14.7081  14.7269  14.9093  15.1045  15.2185
    15.3322  15.3846

          k = 0.0000 0.1155-0.0867 ( 7512 PWs)   bands (ev):

   -42.5432 -42.5432 -42.5198 -42.5198 -42.4439 -42.4439 -19.4065 -19.4065
   -19.2002 -19.2002 -18.9868 -18.9868 -18.9760 -18.9760 -18.9553 -18.9553
   -18.9392 -18.9392 -18.9082 -18.9082 -18.8878 -18.8878 -18.8619 -18.8619
     1.7797   1.7797   2.9042   2.9042   3.9793   3.9793   8.0222   8.0222
     9.8027   9.8027  10.6738  10.6738  10.7174  10.7174  11.3520  11.3520
    11.8232  11.8232  11.9726  11.9726  13.7264  13.7264  13.9750  13.9750
    14.1549  14.1549  14.5644  14.5644  14.8010  14.8010  15.2252  15.2252
    15.3095  15.3095

          k = 0.0000 0.2309 0.0000 ( 7528 PWs)   bands (ev):

   -42.5257 -42.5255 -42.5069 -42.5066 -42.4354 -42.4353 -19.3720 -19.3679
   -19.2172 -19.2100 -19.0867 -19.0840 -19.0717 -19.0706 -18.9876 -18.9874
   -18.9619 -18.9615 -18.9592 -18.9577 -18.9135 -18.9108 -18.8746 -18.8745
     2.2371   2.3466   3.1194   3.4829   4.0796   4.3968   8.3706   8.8915
     9.1217   9.9444  10.0426  10.6279  10.7990  10.8089  10.8773  11.1244
    11.6369  11.7081  11.7331  11.9980  12.8802  13.0998  13.2265  13.3357
    14.3511  14.4331  14.5539  14.5543  14.7421  14.9861  15.0595  15.2656
    15.3656  15.4761

          k = 0.0000 0.2309-0.0867 ( 7546 PWs)   bands (ev):

   -42.5256 -42.5256 -42.5068 -42.5068 -42.4353 -42.4353 -19.3700 -19.3700
   -19.2136 -19.2136 -19.0854 -19.0854 -19.0711 -19.0711 -18.9875 -18.9875
   -18.9617 -18.9617 -18.9585 -18.9585 -18.9121 -18.9121 -18.8746 -18.8746
     2.2860   2.2860   3.2824   3.2824   4.2621   4.2621   8.5496   8.5496
     9.5317   9.5317  10.3992  10.3992  10.8039  10.8039  10.9935  10.9935
    11.7206  11.7206  11.8422  11.8422  12.9737  12.9737  13.2970  13.2970
    14.4257  14.4257  14.4902  14.4902  14.9108  14.9108  15.1527  15.1527
    15.3820  15.3820

          k = 0.0000 0.3464 0.0000 ( 7552 PWs)   bands (ev):

   -42.5031 -42.5029 -42.4907 -42.4904 -42.4254 -42.4254 -19.3416 -19.3394
   -19.2750 -19.2712 -19.1912 -19.1902 -19.1598 -19.1541 -19.0252 -19.0250
   -19.0205 -19.0174 -18.9895 -18.9891 -18.9288 -18.9264 -18.8922 -18.8921
     2.9365   2.9847   3.5870   3.6887   4.8650   4.9473   8.7384   9.1073
     9.3654   9.5286   9.7607  10.1141  10.7985  10.7993  10.8136  10.9440
    11.4481  11.6518  11.6880  11.7160  11.7411  11.7580  12.4711  12.4722
    14.5297  14.6416  14.9049  14.9068  14.9564  15.1276  15.4133  15.4866
    15.6475  15.6745

          k = 0.0000 0.3464-0.0867 ( 7554 PWs)   bands (ev):

   -42.5030 -42.5030 -42.4905 -42.4905 -42.4254 -42.4254 -19.3405 -19.3405
   -19.2731 -19.2731 -19.1907 -19.1907 -19.1569 -19.1569 -19.0251 -19.0251
   -19.0190 -19.0190 -18.9893 -18.9893 -18.9276 -18.9276 -18.8921 -18.8921
     2.9592   2.9592   3.6382   3.6382   4.9070   4.9070   8.8785   8.8785
     9.4796   9.4796   9.9448   9.9448  10.8063  10.8063  10.8657  10.8657
    11.5581  11.5581  11.6699  11.6699  11.7875  11.7875  12.4665  12.4665
    14.6519  14.6519  14.7461  14.7461  15.2379  15.2379  15.2785  15.2785
    15.7511  15.7511

          k = 0.0000 0.4619 0.0000 ( 7564 PWs)   bands (ev):

   -42.4839 -42.4837 -42.4775 -42.4772 -42.4182 -42.4182 -19.3802 -19.3792
   -19.3300 -19.3273 -19.2864 -19.2851 -19.1555 -19.1492 -19.0546 -19.0543
   -19.0524 -19.0488 -19.0118 -19.0114 -18.9474 -18.9452 -18.9073 -18.9072
     3.4412   3.4542   3.9210   3.9488   5.9509   6.0125   8.2846   8.4652
     9.3844   9.4670  10.0025  10.1649  10.2571  10.4728  10.6322  10.6705
    10.6926  10.9368  11.3430  11.5850  11.6780  11.7360  11.9498  12.0215
    14.8071  14.8213  14.9563  15.2374  15.2628  15.6469  15.6975  15.9014
    15.9105  16.3327

          k = 0.0000 0.4619-0.0867 ( 7558 PWs)   bands (ev):

   -42.4838 -42.4838 -42.4774 -42.4774 -42.4182 -42.4182 -19.3797 -19.3797
   -19.3286 -19.3286 -19.2857 -19.2857 -19.1524 -19.1524 -19.0544 -19.0544
   -19.0506 -19.0506 -19.0116 -19.0116 -18.9463 -18.9463 -18.9072 -18.9072
     3.4476   3.4476   3.9350   3.9350   5.9813   5.9813   8.3707   8.3707
     9.4307   9.4307  10.0631  10.0631  10.3658  10.3658  10.6813  10.6813
    10.7878  10.7878  11.4757  11.4757  11.7070  11.7070  11.9897  11.9897
    14.8594  14.8594  14.9859  14.9859  15.4591  15.4591  15.8418  15.8418
    16.0873  16.0873

          k = 0.0000-0.5774 0.0000 ( 7580 PWs)   bands (ev):

   -42.4762 -42.4760 -42.4725 -42.4722 -42.4158 -42.4158 -19.4125 -19.4114
   -19.3483 -19.3462 -19.3226 -19.3212 -19.1318 -19.1249 -19.0691 -19.0662
   -19.0656 -19.0653 -19.0203 -19.0198 -18.9563 -18.9540 -18.9132 -18.9131
     3.5431   3.5545   4.1353   4.1568   6.8999   6.9537   7.7832   8.0139
     8.5015   9.3222   9.4750   9.9451  10.4767  10.5290  10.5837  10.6042
    10.6298  10.8265  11.4256  11.5372  11.6915  11.7616  11.7669  11.8702
    14.8939  14.9983  15.0307  15.3473  15.4673  15.7659  15.8491  16.1565
    16.3432  16.6618

          k = 0.0000-0.5774-0.0867 ( 7596 PWs)   bands (ev):

   -42.4761 -42.4761 -42.4723 -42.4723 -42.4158 -42.4158 -19.4120 -19.4120
   -19.3473 -19.3473 -19.3219 -19.3219 -19.1284 -19.1284 -19.0676 -19.0676
   -19.0654 -19.0654 -19.0201 -19.0201 -18.9552 -18.9552 -18.9132 -18.9132
     3.5487   3.5487   4.1461   4.1461   6.9271   6.9271   7.8659   7.8659
     8.8401   8.8401   9.8189   9.8189  10.4910  10.4910  10.6167  10.6167
    10.7074  10.7074  11.4806  11.4806  11.7264  11.7264  11.8234  11.8234
    14.9971  14.9971  15.0930  15.0930  15.5540  15.5540  16.2487  16.2487
    16.2726  16.2726

          k = 0.1000 0.1732 0.0000 ( 7537 PWs)   bands (ev):

   -42.5312 -42.5310 -42.5110 -42.5107 -42.4380 -42.4379 -19.3830 -19.3785
   -19.2105 -19.2024 -19.0547 -19.0522 -19.0400 -19.0394 -18.9799 -18.9791
   -18.9718 -18.9712 -18.9223 -18.9216 -18.9092 -18.9066 -18.8773 -18.8771
     2.0709   2.1951   2.9800   3.4265   3.9201   4.3246   8.1894   8.7519
     9.1471  10.0356  10.2366  10.6946  10.8134  10.8891  10.9732  11.1194
    11.4990  11.6440  11.7623  12.2087  13.1508  13.4601  13.6219  13.7108
    13.9437  14.1255  14.4724  14.6814  14.6841  14.8757  14.8792  15.0883
    15.4413  15.7441

          k = 0.1000 0.1732-0.0867 ( 7508 PWs)   bands (ev):

   -42.5311 -42.5311 -42.5108 -42.5108 -42.4379 -42.4379 -19.3808 -19.3808
   -19.2064 -19.2064 -19.0534 -19.0534 -19.0397 -19.0397 -18.9795 -18.9795
   -18.9715 -18.9715 -18.9220 -18.9220 -18.9079 -18.9079 -18.8772 -18.8772
     2.1257   2.1257   3.1712   3.1712   4.1606   4.1606   8.3940   8.3940
     9.5976   9.5976  10.5100  10.5100  10.8697  10.8697  11.0560  11.0560
    11.5209  11.5209  12.0314  12.0314  13.2545  13.2545  13.7819  13.7819
    13.9413  13.9413  14.6188  14.6188  14.7829  14.7829  14.9481  14.9481
    15.5936  15.5936

          k = 0.1000 0.2887 0.0000 ( 7543 PWs)   bands (ev):

   -42.5111 -42.5108 -42.4963 -42.4960 -42.4287 -42.4287 -19.3461 -19.3430
   -19.2411 -19.2360 -19.1449 -19.1422 -19.1381 -19.1359 -19.0289 -19.0270
   -19.0048 -19.0038 -18.9719 -18.9708 -18.9220 -18.9203 -18.8966 -18.8959
     2.6925   2.7627   3.4472   3.6167   4.5589   4.6800   8.8577   9.1707
     9.1945   9.6013   9.8107  10.2327  10.7765  10.8318  10.8609  11.0520
    11.1946  11.4118  11.7442  11.9311  12.3166  12.5353  13.0817  13.1032
    13.9043  13.9503  14.4061  14.6957  14.8526  15.0557  15.2242  15.4397
    15.4439  15.9666

          k = 0.1000 0.2887-0.0867 ( 7544 PWs)   bands (ev):

   -42.5110 -42.5110 -42.4961 -42.4961 -42.4287 -42.4287 -19.3445 -19.3445
   -19.2385 -19.2385 -19.1435 -19.1435 -19.1370 -19.1370 -19.0280 -19.0280
   -19.0043 -19.0043 -18.9713 -18.9713 -18.9211 -18.9211 -18.8963 -18.8963
     2.7249   2.7249   3.5311   3.5311   4.6228   4.6228   8.9561   8.9561
     9.4206   9.4206  10.0433  10.0433  10.7827  10.7827  11.0232  11.0232
    11.2453  11.2453  11.8477  11.8477  12.4640  12.4640  13.0500  13.0500
    13.9671  13.9671  14.5229  14.5229  14.8902  14.8902  15.3604  15.3604
    15.7221  15.7221

          k = 0.1000 0.4041 0.0000 ( 7561 PWs)   bands (ev):

   -42.4900 -42.4898 -42.4816 -42.4813 -42.4203 -42.4203 -19.3450 -19.3440
   -19.3036 -19.3005 -19.2407 -19.2395 -19.1734 -19.1677 -19.0583 -19.0568
   -19.0342 -19.0319 -19.0251 -19.0238 -18.9394 -18.9381 -18.9149 -18.9141
     3.3373   3.3579   3.7735   3.8087   5.4994   5.5392   8.6749   8.9003
     9.3500   9.7050   9.9488  10.2522  10.5710  10.5734  10.7683  10.7772
    10.9911  11.0615  11.2226  11.2548  11.4734  11.7764  12.4258  12.7180
    13.7293  14.2773  14.6623  14.8332  15.1436  15.1932  15.5092  15.7305
    16.0249  16.1221

          k = 0.1000 0.4041-0.0867 ( 7554 PWs)   bands (ev):

   -42.4899 -42.4899 -42.4814 -42.4814 -42.4203 -42.4203 -19.3445 -19.3445
   -19.3021 -19.3021 -19.2401 -19.2401 -19.1705 -19.1705 -19.0575 -19.0575
   -19.0330 -19.0330 -19.0245 -19.0245 -18.9387 -18.9387 -18.9145 -18.9145
     3.3472   3.3472   3.7914   3.7914   5.5192   5.5192   8.7694   8.7694
     9.5181   9.5181  10.1253  10.1253  10.5612  10.5612  10.7709  10.7709
    11.0892  11.0892  11.1752  11.1752  11.6280  11.6280  12.5746  12.5746
    13.9749  13.9749  14.7374  14.7374  15.2520  15.2520  15.6563  15.6563
    15.9017  15.9017

          k = 0.1000 0.5196 0.0000 ( 7559 PWs)   bands (ev):

   -42.4762 -42.4760 -42.4725 -42.4722 -42.4158 -42.4158 -19.3912 -19.3901
   -19.3329 -19.3308 -19.3030 -19.3017 -19.1486 -19.1427 -19.0779 -19.0770
   -19.0627 -19.0613 -19.0463 -19.0436 -18.9488 -18.9473 -18.9308 -18.9303
     3.5980   3.6070   4.0758   4.0916   6.6679   6.7184   8.1922   8.2303
     8.9734   9.4937   9.5735   9.9751  10.4657  10.4999  10.5398  10.6108
    10.6193  10.9005  11.0785  11.1431  11.4253  11.5818  12.1873  12.5246
    13.6349  14.5845  14.7895  15.1372  15.3294  15.4715  15.9910  16.1646
    16.2126  16.2630

          k = 0.1000 0.5196-0.0867 ( 7570 PWs)   bands (ev):

   -42.4761 -42.4761 -42.4723 -42.4723 -42.4158 -42.4158 -19.3907 -19.3907
   -19.3318 -19.3318 -19.3024 -19.3024 -19.1457 -19.1457 -19.0775 -19.0775
   -19.0620 -19.0620 -19.0449 -19.0449 -18.9480 -18.9480 -18.9306 -18.9306
     3.6024   3.6024   4.0838   4.0838   6.6928   6.6928   8.2087   8.2087
     9.1513   9.1513   9.8605   9.8605  10.4771  10.4771  10.5645  10.5645
    10.7606  10.7606  11.1203  11.1203  11.5024  11.5024  12.3423  12.3423
    13.9914  13.9914  15.1508  15.1508  15.4037  15.4037  15.9730  15.9730
    16.2848  16.2848

          k = 0.2000 0.3464 0.0000 ( 7553 PWs)   bands (ev):

   -42.4923 -42.4920 -42.4831 -42.4829 -42.4211 -42.4211 -19.3286 -19.3272
   -19.2790 -19.2761 -19.2055 -19.2040 -19.1918 -19.1873 -19.0634 -19.0606
   -19.0588 -19.0573 -18.9969 -18.9948 -18.9615 -18.9613 -18.9153 -18.9137
     3.2966   3.3232   3.7206   3.7559   5.3611   5.3639   9.1322   9.1735
     9.2462   9.6959   9.7170  10.2683  10.5361  10.6097  10.7190  10.7938
    10.9157  10.9838  11.5476  11.5806  11.6726  11.9182  12.7335  12.8729
    13.2312  13.8385  14.1726  14.4473  14.8641  14.9724  15.3550  15.7660
    15.9668  16.0781

          k = 0.2000 0.3464-0.0867 ( 7556 PWs)   bands (ev):

   -42.4922 -42.4922 -42.4830 -42.4830 -42.4211 -42.4211 -19.3279 -19.3279
   -19.2776 -19.2776 -19.2048 -19.2048 -19.1894 -19.1894 -19.0621 -19.0621
   -19.0580 -19.0580 -18.9958 -18.9958 -18.9614 -18.9614 -18.9145 -18.9145
     3.3094   3.3094   3.7388   3.7388   5.3625   5.3625   9.1408   9.1408
     9.3944   9.3944  10.0783  10.0783  10.5521  10.5521  10.7598  10.7598
    10.9674  10.9674  11.5741  11.5741  11.7813  11.7813  12.7742  12.7742
    13.5645  13.5645  14.2247  14.2247  15.1219  15.1219  15.4351  15.4351
    15.9102  15.9102

          k = 0.2000 0.4619 0.0000 ( 7565 PWs)   bands (ev):

   -42.4763 -42.4760 -42.4725 -42.4722 -42.4158 -42.4157 -19.3431 -19.3422
   -19.3102 -19.3083 -19.2555 -19.2539 -19.1912 -19.1872 -19.1044 -19.1022
   -19.0964 -19.0949 -19.0297 -19.0265 -18.9811 -18.9803 -18.9350 -18.9337
     3.7391   3.7443   3.9290   3.9359   6.4454   6.4565   8.7326   8.7850
     9.4902   9.5869  10.1096  10.2138  10.2534  10.3952  10.4605  10.4740
    10.5917  10.7956  10.8587  11.0416  11.4386  11.6551  12.0378  12.3137
    13.2218  13.8734  14.3281  14.7795  14.8812  15.2340  15.7054  15.9137
    15.9850  16.1449

          k = 0.2000 0.4619-0.0867 ( 7566 PWs)   bands (ev):

   -42.4762 -42.4762 -42.4723 -42.4723 -42.4158 -42.4158 -19.3427 -19.3427
   -19.3093 -19.3093 -19.2547 -19.2547 -19.1892 -19.1892 -19.1033 -19.1033
   -19.0956 -19.0956 -19.0281 -19.0281 -18.9807 -18.9807 -18.9344 -18.9344
     3.7416   3.7416   3.9325   3.9325   6.4509   6.4509   8.7577   8.7577
     9.5393   9.5393  10.1315  10.1315  10.3535  10.3535  10.4613  10.4613
    10.6971  10.6971  10.9421  10.9421  11.5398  11.5398  12.1894  12.1894
    13.4680  13.4680  14.6626  14.6626  15.0937  15.0937  15.5725  15.5725
    16.2893  16.2893

          k = 0.2000 0.5774 0.0000 ( 7593 PWs)   bands (ev):

   -42.4699 -42.4696 -42.4684 -42.4681 -42.4140 -42.4140 -19.3608 -19.3598
   -19.3062 -19.3042 -19.2834 -19.2823 -19.1771 -19.1734 -19.1292 -19.1283
   -19.1154 -19.1129 -19.0407 -19.0371 -18.9781 -18.9767 -18.9495 -18.9485
     3.7996   3.8036   4.1163   4.1217   7.3268   7.3312   8.3565   8.5483
     8.9512   9.4721   9.6272   9.9456  10.2428  10.3044  10.3599  10.4898
    10.6984  10.7139  10.7186  10.9929  11.4424  11.5535  11.8783  12.1851
    13.0861  13.9956  14.3248  15.1303  15.2744  15.3098  15.7562  16.0721
    16.1117  16.3257

          k = 0.2000 0.5774-0.0867 ( 7600 PWs)   bands (ev):

   -42.4698 -42.4698 -42.4683 -42.4683 -42.4140 -42.4140 -19.3603 -19.3603
   -19.3052 -19.3052 -19.2828 -19.2828 -19.1752 -19.1752 -19.1287 -19.1287
   -19.1142 -19.1142 -19.0389 -19.0389 -18.9774 -18.9774 -18.9490 -18.9490
     3.8016   3.8016   4.1190   4.1190   7.3290   7.3290   8.4306   8.4306
     9.1785   9.1785   9.8354   9.8354  10.2987  10.2987  10.3812  10.3812
    10.7011  10.7011  10.8885  10.8885  11.4833  11.4833  12.0193  12.0193
    13.4462  13.4462  14.8571  14.8571  15.2846  15.2846  15.8355  15.8355
    16.2314  16.2314

          k = 0.3000 0.5196 0.0000 ( 7585 PWs)   bands (ev):

   -42.4674 -42.4672 -42.4668 -42.4666 -42.4133 -42.4133 -19.3092 -19.3083
   -19.3054 -19.3039 -19.2467 -19.2450 -19.2185 -19.2166 -19.1628 -19.1596
   -19.1529 -19.1513 -19.0204 -19.0168 -19.0099 -19.0077 -18.9531 -18.9524
     3.9685   3.9693   4.0355   4.0366   7.4661   7.4662   8.8662   8.9108
     9.3651   9.6390   9.6520   9.8471   9.9368  10.0190  10.1910  10.2420
    10.7619  10.7746  10.7848  10.9535  11.2943  11.3628  11.4651  11.4829
    13.5241  13.6023  14.6246  14.8557  15.3201  15.3920  15.4963  15.8554
    15.8733  16.2444

          k = 0.3000 0.5196-0.0867 ( 7604 PWs)   bands (ev):

   -42.4673 -42.4673 -42.4667 -42.4667 -42.4133 -42.4133 -19.3088 -19.3088
   -19.3046 -19.3046 -19.2458 -19.2458 -19.2175 -19.2175 -19.1612 -19.1612
   -19.1520 -19.1520 -19.0188 -19.0188 -19.0086 -19.0086 -18.9528 -18.9528
     3.9689   3.9689   4.0361   4.0361   7.4661   7.4661   8.8865   8.8865
     9.4539   9.4539   9.8052   9.8052   9.9733   9.9733  10.2165  10.2165
    10.7158  10.7158  10.9365  10.9365  11.2842  11.2842  11.5042  11.5042
    13.5504  13.5504  14.7847  14.7847  15.2558  15.2558  15.7115  15.7115
    16.1585  16.1585

     the Fermi energy is    13.5637 ev

!    total energy              =  -761.97326787 ryd
     estimated scf accuracy    <        1.6E-10 ryd

     band energy sum           =   -55.95108157 ryd
     one-electron contribution =  -365.72309009 ryd
     hartree contribution      =   223.83353141 ryd
     xc contribution           =  -105.19676238 ryd
     ewald contribution        =  -514.88629273 ryd
     correction for metals     =    -0.00065408 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   2 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   3 type  1   force =     0.00000000    0.00000000    0.00000303
     atom   4 type  1   force =     0.00000000    0.00000000    0.00000303
     atom   5 type  1   force =     0.00000000    0.00000000   -0.00000303
     atom   6 type  1   force =     0.00000000    0.00000000   -0.00000303
     atom   7 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   8 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   9 type  3   force =     0.00000000    0.00000000    0.00000839
     atom  10 type  3   force =     0.00000000    0.00000000    0.00000839
     atom  11 type  3   force =     0.00000000    0.00000000   -0.00000839
     atom  12 type  3   force =     0.00000000    0.00000000   -0.00000839

     Total force =     0.000018     Total SCF correction =     0.000066


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=  -71.05
  -0.00051366   0.00000002   0.00000000        -75.56      0.00      0.00
   0.00000002  -0.00051364   0.00000000          0.00    -75.56      0.00
   0.00000000   0.00000000  -0.00042165          0.00      0.00    -62.03


     Writing file     tisic.save for program phonon

     PWSCF        :     1h 0m CPU time

     init_run     :    83.43s CPU
     electrons    :  3362.97s CPU
     forces       :    40.65s CPU
     stress       :   149.29s CPU

     electrons    :  3362.97s CPU
     c_bands      :  2626.06s CPU (      15 calls, 175.071 s avg)
     sum_band     :   557.33s CPU (      15 calls,  37.155 s avg)
     v_of_rho     :     9.16s CPU (      31 calls,   0.295 s avg)
     newd         :   167.04s CPU (      16 calls,  10.440 s avg)
     mix_rho      :     8.78s CPU (      15 calls,   0.585 s avg)

     c_bands      :  2626.06s CPU (      15 calls, 175.071 s avg)
     init_us_2    :    21.66s CPU (     330 calls,   0.066 s avg)
     cegterg      :  2582.91s CPU (     150 calls,  17.219 s avg)

     sum_band     :   557.33s CPU (      15 calls,  37.155 s avg)
     becsum       :     0.09s CPU (     150 calls,   0.001 s avg)
     addusdens    :   124.19s CPU (      15 calls,   8.279 s avg)

     wfcrot       :    67.42s CPU (      10 calls,   6.742 s avg)
     cegterg      :  2582.91s CPU (     150 calls,  17.219 s avg)
     h_psi        :  2217.16s CPU (     786 calls,   2.821 s avg)
     g_psi        :     6.43s CPU (     626 calls,   0.010 s avg)
     overlap      :    95.88s CPU (     626 calls,   0.153 s avg)
     cdiaghg      :    36.80s CPU (     636 calls,   0.058 s avg)
     update       :    99.46s CPU (     626 calls,   0.159 s avg)
     last         :    32.14s CPU (     160 calls,   0.201 s avg)

     h_psi        :  2217.16s CPU (     786 calls,   2.821 s avg)
     init         :     7.77s CPU (     786 calls,   0.010 s avg)
     firstfft     :   988.54s CPU (   27413 calls,   0.036 s avg)
     secondfft    :   910.07s CPU (   27413 calls,   0.033 s avg)
     add_vuspsi   :    81.18s CPU (     786 calls,   0.103 s avg)
     s_psi        :    85.59s CPU (     786 calls,   0.109 s avg)

     General routines
     ccalbec      :    96.35s CPU (     956 calls,   0.101 s avg)
     cft3         :    18.26s CPU (     190 calls,   0.096 s avg)
     cft3s        :  2031.82s CPU (   63557 calls,   0.032 s avg)
     interpolate  :     5.72s CPU (      31 calls,   0.185 s avg)
     davcio       :    11.20s CPU (     480 calls,   0.023 s avg)

     Parallel routines
     poolreduce   :     3.45s CPU (     725 calls,   0.005 s avg)
phonons of Ti3SiC2 at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='tisic',
  epsil=.false.,
  elph=.false.,
  amass(1)=47.8671,
  amass(2)=28.0855,
  amass(3)=12.01078,
  outdir='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/',
  fildyn='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/tisic.dynG',
 /
0.0 0.0 0.0

     Program PHONON    v.2.1    starts ...
     Today is 17Jan2005 at  8:58:20

     Parallel version (MPI)

     Number of processors in use:       3
     K-points division:     npool  =    3

     Ultrasoft (Vanderbilt) Pseudopotentials

     Reading file tisic.save ...
     read complete

     Reading file tisic.save ...
     read complete

     Planes per process (thick) : nr3 =192 npp = 192 ncplane = 1296

     Planes per process (smooth): nr3s=180 npps= 180 ncplanes=  900

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1    192    745  93309  180    559  60603  163   9719
  0    192    745  93309  180    559  60603  163   9719


     nbndx  =    58  nbnd   =    58  natomwfc =    84  npwx   =    7564
     nelec  =   96.00 nkb   =   148  ngl    =    4487

     phonons of Ti3SiC2 at Gamma

     crystal is

     bravais-lattice index     =            4
     lattice parameter (a_0)   =       5.7778  a.u.
     unit-cell volume          =     962.8370 (a.u.)^3
     number of atoms/cell      =           12
     number of atomic types    =            3
     kinetic-energy cut-off    =      60.0000  Ry
     charge density cut-off    =     320.0000  Ry
     convergence threshold     =      1.0E-12
     beta                      =       0.7000
     number of iterations used =            4

     celldm(1)=    5.77784  celldm(2)=    0.00000  celldm(3)=    5.76402
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  1.0000  0.0000  0.0000 )
               a(2) = ( -0.5000  0.8660  0.0000 )
               a(3) = (  0.0000  0.0000  5.7640 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.0000  0.5774  0.0000 )
               b(2) = (  0.0000  1.1547  0.0000 )
               b(3) = (  0.0000  0.0000  0.1735 )


     Atoms inside the unit cell:

   Cartesian axes

     site n.  atom      mass           positions (a_0 units)
        1        Ti  47.8671   tau( 1) = (    0.00000    0.00000    0.00000  )
        2        Ti  47.8671   tau( 2) = (    0.00000    0.00000    2.88201  )
        3        Ti  47.8671   tau( 3) = (    0.50000    0.28867    0.77013  )
        4        Ti  47.8671   tau( 4) = (    0.00000    0.57735    3.65215  )
        5        Ti  47.8671   tau( 5) = (    0.00000    0.57735    4.99389  )
        6        Ti  47.8671   tau( 6) = (    0.50000    0.28867    2.11188  )
        7        Si  28.0855   tau( 7) = (    0.00000    0.00000    1.44101  )
        8        Si  28.0855   tau( 8) = (    0.00000    0.00000    4.32302  )
        9        C   12.0108   tau( 9) = (    0.00000    0.57735    0.41452  )
       10        C   12.0108   tau(10) = (    0.50000    0.28867    3.29653  )
       11        C   12.0108   tau(11) = (    0.50000    0.28867    5.34951  )
       12        C   12.0108   tau(12) = (    0.00000    0.57735    2.46749  )

     Computing dynamical matrix for
                    q = (    0.00000    0.00000    0.00000 )

     25 Sym.Ops. (with q -> -q+G )


     G cutoff =  270.5959  (  93309 G-vectors)     FFT grid: ( 36, 36,192)
     G cutoff =  202.9469  (  60603 G-vectors)  smooth grid: ( 30, 30,180)
     number of k points=   28  gaussian broad. (ryd)=  0.0020     ngauss = -99
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0100000
        k(    2) = (   0.0000000   0.0000000  -0.0867450), wk =   0.0100000
        k(    3) = (   0.0000000   0.1154701   0.0000000), wk =   0.0600000
        k(    4) = (   0.0000000   0.1154701  -0.0867450), wk =   0.0600000
        k(    5) = (   0.0000000   0.2309401   0.0000000), wk =   0.0600000
        k(    6) = (   0.0000000   0.2309401  -0.0867450), wk =   0.0600000
        k(    7) = (   0.0000000   0.3464102   0.0000000), wk =   0.0600000
        k(    8) = (   0.0000000   0.3464102  -0.0867450), wk =   0.0600000
        k(    9) = (   0.0000000   0.4618802   0.0000000), wk =   0.0600000
        k(   10) = (   0.0000000   0.4618802  -0.0867450), wk =   0.0600000
        k(   11) = (   0.0000000  -0.5773503   0.0000000), wk =   0.0300000
        k(   12) = (   0.0000000  -0.5773503  -0.0867450), wk =   0.0300000
        k(   13) = (   0.1000000   0.1732051   0.0000000), wk =   0.0600000
        k(   14) = (   0.1000000   0.1732051  -0.0867450), wk =   0.0600000
        k(   15) = (   0.1000000   0.2886751   0.0000000), wk =   0.1200000
        k(   16) = (   0.1000000   0.2886751  -0.0867450), wk =   0.1200000
        k(   17) = (   0.1000000   0.4041452   0.0000000), wk =   0.1200000
        k(   18) = (   0.1000000   0.4041452  -0.0867450), wk =   0.1200000
        k(   19) = (   0.1000000   0.5196152   0.0000000), wk =   0.1200000
        k(   20) = (   0.1000000   0.5196152  -0.0867450), wk =   0.1200000
        k(   21) = (   0.2000000   0.3464102   0.0000000), wk =   0.0600000
        k(   22) = (   0.2000000   0.3464102  -0.0867450), wk =   0.0600000
        k(   23) = (   0.2000000   0.4618802   0.0000000), wk =   0.1200000
        k(   24) = (   0.2000000   0.4618802  -0.0867450), wk =   0.1200000
        k(   25) = (   0.2000000   0.5773503   0.0000000), wk =   0.0600000
        k(   26) = (   0.2000000   0.5773503  -0.0867450), wk =   0.0600000
        k(   27) = (   0.3000000   0.5196152   0.0000000), wk =   0.0600000
        k(   28) = (   0.3000000   0.5196152  -0.0867450), wk =   0.0600000

     pseudo 1 is Ti (US)    zval = 12.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code

     Using log mesh of   851 points

     The pseudopotential has  6 beta functions with:

                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     Q(r) pseudized with  5 coefficients,  rinner =    1.000   1.000   1.000
                                                             1.000   1.000

     pseudo 2 is si (US)    zval =  4.0   lmax= 1   lloc= 0
     Version   0  0  0 of US pseudo code

     Using log mesh of   769 points

     The pseudopotential has  2 beta functions with:

                l(1) =   0
                l(2) =   1

     Q(r) pseudized with  8 coefficients,  rinner =    0.800   0.800   0.800


     pseudo 3 is C  (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code

     Using log mesh of  1425 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 displacements:
     There are  24 irreducible representations

     Representation     1      2 modes - To be done

     Representation     2      2 modes - To be done

     Representation     3      2 modes - To be done

     Representation     4      2 modes - To be done

     Representation     5      2 modes - To be done

     Representation     6      2 modes - To be done

     Representation     7      1 modes - To be done

     Representation     8      1 modes - To be done

     Representation     9      1 modes - To be done

     Representation    10      1 modes - To be done

     Representation    11      1 modes - To be done

     Representation    12      1 modes - To be done

     Representation    13      1 modes - To be done

     Representation    14      1 modes - To be done

     Representation    15      1 modes - To be done

     Representation    16      1 modes - To be done

     Representation    17      1 modes - To be done

     Representation    18      1 modes - To be done

     Representation    19      2 modes - To be done

     Representation    20      2 modes - To be done

     Representation    21      2 modes - To be done

     Representation    22      2 modes - To be done

     Representation    23      2 modes - To be done

     Representation    24      2 modes - To be done
     PHONON       : 32m23.65s CPU time


     Alpha used in Ewald sum =   2.8000


     Representation #  1 modes #   1  2

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time :  2928.8 secs   av.it.:   8.3
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.282E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time :  4552.4 secs   av.it.:  17.6
      thresh= 0.531E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.216E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time :  6192.0 secs   av.it.:  17.7
      thresh= 0.147E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.281E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time :  7832.9 secs   av.it.:  17.9
      thresh= 0.530E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.578E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  2 modes #   3  4

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time :  8445.6 secs   av.it.:   3.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.186E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time :  9970.0 secs   av.it.:  16.5
      thresh= 0.432E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.102E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 11481.9 secs   av.it.:  16.2
      thresh= 0.101E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.541E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 13019.7 secs   av.it.:  16.6
      thresh= 0.233E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.297E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  3 modes #   5  6

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 13888.3 secs   av.it.:   6.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.153E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 15627.7 secs   av.it.:  18.1
      thresh= 0.124E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.509E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 17586.1 secs   av.it.:  18.6
      thresh= 0.226E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.377E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 19493.7 secs   av.it.:  18.1
      thresh= 0.194E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.153E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  4 modes #   7  8

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 20651.9 secs   av.it.:   9.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.281E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 22599.4 secs   av.it.:  18.5
      thresh= 0.530E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.212E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 24328.3 secs   av.it.:  18.4
      thresh= 0.146E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.306E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 25997.3 secs   av.it.:  18.1
      thresh= 0.553E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.812E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  5 modes #   9 10

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 27012.0 secs   av.it.:   8.9
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.281E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 28727.8 secs   av.it.:  18.4
      thresh= 0.530E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.211E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 30428.5 secs   av.it.:  18.3
      thresh= 0.145E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.289E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 32090.7 secs   av.it.:  17.9
      thresh= 0.538E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.560E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  6 modes #  11 12

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 32692.8 secs   av.it.:   3.7
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.186E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 34241.8 secs   av.it.:  16.5
      thresh= 0.432E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.102E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 35773.8 secs   av.it.:  16.2
      thresh= 0.101E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.544E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 37324.6 secs   av.it.:  16.6
      thresh= 0.233E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.330E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  7 mode #  13

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 37895.5 secs   av.it.:   9.9
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.156E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 38699.4 secs   av.it.:  17.2
      thresh= 0.395E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.541E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 39315.2 secs   av.it.:  12.5
      thresh= 0.233E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.108E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 39986.6 secs   av.it.:  14.0
      thresh= 0.104E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.816E-05

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 40670.0 secs   av.it.:  14.5
      thresh= 0.286E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.770E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 41319.9 secs   av.it.:  13.5
      thresh= 0.877E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.217E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 41951.9 secs   av.it.:  13.0
      thresh= 0.147E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.503E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 42611.9 secs   av.it.:  13.8
      thresh= 0.709E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.440E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : 43284.9 secs   av.it.:  14.1
      thresh= 0.210E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.175E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  8 mode #  14

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 43901.6 secs   av.it.:  11.1
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.769E-02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 44637.8 secs   av.it.:  15.2
      thresh= 0.877E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.231E+01

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 45358.0 secs   av.it.:  14.7
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.674E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 46101.9 secs   av.it.:  15.9
      thresh= 0.260E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.377E-02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 46759.2 secs   av.it.:  13.7
      thresh= 0.614E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.507E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 47442.8 secs   av.it.:  14.4
      thresh= 0.712E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.104E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 48097.1 secs   av.it.:  13.5
      thresh= 0.322E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.118E-05

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 48732.2 secs   av.it.:  13.0
      thresh= 0.108E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.354E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : 49450.1 secs   av.it.:  15.2
      thresh= 0.595E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.160E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  10 total cpu time : 50092.0 secs   av.it.:  13.1
      thresh= 0.400E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.660E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation #  9 mode #  15

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 50534.6 secs   av.it.:   6.4
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.808E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 51261.4 secs   av.it.:  14.9
      thresh= 0.284E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.251E+00

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 51888.3 secs   av.it.:  12.4
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.364E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 52668.6 secs   av.it.:  16.6
      thresh= 0.603E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.368E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 53331.8 secs   av.it.:  13.8
      thresh= 0.192E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.341E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 54058.8 secs   av.it.:  15.4
      thresh= 0.584E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.136E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 54745.9 secs   av.it.:  14.4
      thresh= 0.369E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.102E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 55380.7 secs   av.it.:  12.9
      thresh= 0.319E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.395E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : 56072.7 secs   av.it.:  14.5
      thresh= 0.628E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.480E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  10 total cpu time : 56754.7 secs   av.it.:  14.4
      thresh= 0.219E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.103E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  11 total cpu time : 57406.1 secs   av.it.:  13.5
      thresh= 0.101E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.211E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 10 mode #  16

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 57884.8 secs   av.it.:   7.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.548E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 58670.4 secs   av.it.:  16.7
      thresh= 0.740E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.692E-02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 59254.3 secs   av.it.:  11.6
      thresh= 0.832E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.564E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 59968.4 secs   av.it.:  15.0
      thresh= 0.751E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.110E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 60695.6 secs   av.it.:  15.5
      thresh= 0.332E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.948E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 61342.3 secs   av.it.:  13.4
      thresh= 0.308E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.663E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 62018.8 secs   av.it.:  14.3
      thresh= 0.257E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.154E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 62749.3 secs   av.it.:  15.5
      thresh= 0.124E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.168E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 11 mode #  17

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 63349.5 secs   av.it.:  10.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.413E-01

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 64154.5 secs   av.it.:  16.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.771E+02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 64955.4 secs   av.it.:  16.8
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.168E-02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 65640.1 secs   av.it.:  14.2
      thresh= 0.410E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.268E-02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 66293.6 secs   av.it.:  13.3
      thresh= 0.518E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.719E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 66848.5 secs   av.it.:  11.0
      thresh= 0.268E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.111E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 67395.6 secs   av.it.:  11.0
      thresh= 0.105E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.135E-05

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 67969.2 secs   av.it.:  11.8
      thresh= 0.116E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.793E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : 68606.4 secs   av.it.:  13.3
      thresh= 0.891E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.872E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  10 total cpu time : 69182.7 secs   av.it.:  11.7
      thresh= 0.295E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.427E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  11 total cpu time : 69747.9 secs   av.it.:  11.4
      thresh= 0.654E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.306E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  12 total cpu time : 70314.4 secs   av.it.:  11.4
      thresh= 0.175E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.161E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 12 mode #  18

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 70810.8 secs   av.it.:   8.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.289E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 71558.6 secs   av.it.:  15.6
      thresh= 0.170E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.808E-01

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 72148.4 secs   av.it.:  11.7
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.247E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 72831.0 secs   av.it.:  14.2
      thresh= 0.157E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.424E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 73497.1 secs   av.it.:  13.9
      thresh= 0.651E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.558E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 74176.1 secs   av.it.:  14.0
      thresh= 0.747E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.189E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 74811.2 secs   av.it.:  13.1
      thresh= 0.435E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.375E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 75512.7 secs   av.it.:  14.8
      thresh= 0.612E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.763E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : 76217.3 secs   av.it.:  14.9
      thresh= 0.874E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.182E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  10 total cpu time : 76863.7 secs   av.it.:  13.3
      thresh= 0.427E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.409E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 13 mode #  19

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 77447.0 secs   av.it.:  10.4
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.502E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 78234.7 secs   av.it.:  16.6
      thresh= 0.224E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.574E-01

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 78893.5 secs   av.it.:  13.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.119E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 79602.9 secs   av.it.:  14.9
      thresh= 0.109E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.344E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 80280.1 secs   av.it.:  14.2
      thresh= 0.587E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.148E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 80997.2 secs   av.it.:  15.3
      thresh= 0.385E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.186E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 81661.3 secs   av.it.:  13.8
      thresh= 0.136E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.115E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 82298.3 secs   av.it.:  13.2
      thresh= 0.339E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.177E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : 83048.1 secs   av.it.:  16.1
      thresh= 0.133E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.977E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 14 mode #  20

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.1383    0.0000

      iter #   1 total cpu time : 83542.7 secs   av.it.:   8.1
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.504E-04

     Pert. #  1: Fermi energy shift (Ryd) =   -1.0732    0.0000

      iter #   2 total cpu time : 84337.1 secs   av.it.:  16.9
      thresh= 0.710E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.286E-02

     Pert. #  1: Fermi energy shift (Ryd) =   -0.0579    0.0000

      iter #   3 total cpu time : 84958.5 secs   av.it.:  12.6
      thresh= 0.535E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.402E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0736    0.0000

      iter #   4 total cpu time : 85755.3 secs   av.it.:  16.8
      thresh= 0.634E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.145E-05

     Pert. #  1: Fermi energy shift (Ryd) =   -0.0308    0.0000

      iter #   5 total cpu time : 86480.5 secs   av.it.:  14.7
      thresh= 0.121E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.964E-07

     Pert. #  1: Fermi energy shift (Ryd) =   -0.0112    0.0000

      iter #   6 total cpu time : 87305.0 secs   av.it.:  14.0
      thresh= 0.311E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.292E-09

     Pert. #  1: Fermi energy shift (Ryd) =   -0.0141    0.0000

      iter #   7 total cpu time : 88252.6 secs   av.it.:  16.5
      thresh= 0.171E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.178E-10

     Pert. #  1: Fermi energy shift (Ryd) =   -0.0140    0.0000

      iter #   8 total cpu time : 88979.1 secs   av.it.:  15.1
      thresh= 0.422E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.366E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 15 mode #  21

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 89495.9 secs   av.it.:   8.3
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.749E-02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 90402.9 secs   av.it.:  15.4
      thresh= 0.866E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.140E+02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 91260.9 secs   av.it.:  15.1
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.210E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 91796.0 secs   av.it.:  10.3
      thresh= 0.145E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.100E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 92525.2 secs   av.it.:  10.5
      thresh= 0.100E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.183E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : 93440.3 secs   av.it.:  13.8
      thresh= 0.428E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.148E-05

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : 94055.1 secs   av.it.:  11.0
      thresh= 0.122E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.735E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : 94771.7 secs   av.it.:  10.5
      thresh= 0.271E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.268E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : 95404.9 secs   av.it.:  10.6
      thresh= 0.518E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.210E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 16 mode #  22

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : 96242.9 secs   av.it.:  11.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.292E-01

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : 97180.0 secs   av.it.:  16.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.531E+02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : 97952.7 secs   av.it.:  16.4
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.149E-01

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : 98744.3 secs   av.it.:  13.7
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.797E-01

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : 99483.7 secs   av.it.:  13.2
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.173E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : ******* secs   av.it.:  12.1
      thresh= 0.132E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.345E-03

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : ******* secs   av.it.:  10.6
      thresh= 0.186E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.397E-05

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   8 total cpu time : ******* secs   av.it.:  11.5
      thresh= 0.199E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.217E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   9 total cpu time : ******* secs   av.it.:  11.6
      thresh= 0.466E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.152E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  10 total cpu time : ******* secs   av.it.:  11.1
      thresh= 0.123E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.169E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  11 total cpu time : ******* secs   av.it.:  11.3
      thresh= 0.130E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.129E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #  12 total cpu time : ******* secs   av.it.:  13.6
      thresh= 0.114E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.127E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 17 mode #  23

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.2231    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:  11.0
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.497E-03

     Pert. #  1: Fermi energy shift (Ryd) =   -2.0447    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  16.8
      thresh= 0.223E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.237E-01

     Pert. #  1: Fermi energy shift (Ryd) =    0.5136    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  13.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.790E-04

     Pert. #  1: Fermi energy shift (Ryd) =   -0.1831    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  14.9
      thresh= 0.889E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.672E-05

     Pert. #  1: Fermi energy shift (Ryd) =    0.0676    0.0000

      iter #   5 total cpu time : ******* secs   av.it.:  14.8
      thresh= 0.259E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.673E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0025    0.0000

      iter #   6 total cpu time : ******* secs   av.it.:  16.6
      thresh= 0.259E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.736E-08

     Pert. #  1: Fermi energy shift (Ryd) =    0.0170    0.0000

      iter #   7 total cpu time : ******* secs   av.it.:  16.3
      thresh= 0.858E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.164E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0170    0.0000

      iter #   8 total cpu time : ******* secs   av.it.:  15.6
      thresh= 0.405E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.714E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0169    0.0000

      iter #   9 total cpu time : ******* secs   av.it.:  14.2
      thresh= 0.267E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.148E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0170    0.0000

      iter #  10 total cpu time : ******* secs   av.it.:  14.6
      thresh= 0.122E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.760E-13

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 18 mode #  24

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:   7.3
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.592E-04

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  16.6
      thresh= 0.769E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.742E-02

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  11.6
      thresh= 0.861E-02 alpha_mix =  0.700 |ddv_scf|^2 =  0.118E-05

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  15.0
      thresh= 0.109E-03 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   5 total cpu time : ******* secs   av.it.:  15.7
      thresh= 0.394E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.295E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   6 total cpu time : ******* secs   av.it.:  13.4
      thresh= 0.543E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.796E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   7 total cpu time : ******* secs   av.it.:  14.5
      thresh= 0.892E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.821E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 19 modes #  25 26

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:   8.3
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.282E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  17.6
      thresh= 0.531E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.216E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  17.7
      thresh= 0.147E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.282E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  17.8
      thresh= 0.531E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.591E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 20 modes #  27 28

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:   8.9
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.279E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  18.5
      thresh= 0.528E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.204E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  18.4
      thresh= 0.143E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.312E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  18.0
      thresh= 0.558E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.928E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 21 modes #  29 30

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:   6.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.168E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  18.1
      thresh= 0.130E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.534E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  18.5
      thresh= 0.231E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.291E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  18.3
      thresh= 0.170E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.160E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 22 modes #  31 32

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:   6.6
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.153E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  18.1
      thresh= 0.124E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.518E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  18.6
      thresh= 0.228E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.376E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  18.1
      thresh= 0.194E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 23 modes #  33 34

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:   6.5
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.167E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  18.1
      thresh= 0.129E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.525E-09

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  18.5
      thresh= 0.229E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.291E-11

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  18.3
      thresh= 0.171E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.158E-12

     End of self-consistent calculation

     Convergence has been achieved


     Representation # 24 modes #  35 36

     Self-consistent Calculation

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   1 total cpu time : ******* secs   av.it.:   8.9
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.278E-06

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   2 total cpu time : ******* secs   av.it.:  18.4
      thresh= 0.527E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.203E-07

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   3 total cpu time : ******* secs   av.it.:  18.3
      thresh= 0.142E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.293E-10

     Pert. #  1: Fermi energy shift (Ryd) =    0.0000    0.0000
     Pert. #  2: Fermi energy shift (Ryd) =    0.0000    0.0000

      iter #   4 total cpu time : ******* secs   av.it.:  18.0
      thresh= 0.541E-06 alpha_mix =  0.700 |ddv_scf|^2 =  0.651E-12

     End of self-consistent calculation

     Convergence has been achieved

     Number of q in the star =    1
     List of q in the star:
          1   0.000000000   0.000000000   0.000000000

     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 )

 **************************************************************************
     omega( 1) =      -4.995406 [THz] =    -166.629919 [cm-1]
     omega( 2) =      -4.995406 [THz] =    -166.629919 [cm-1]
     omega( 3) =      -4.474172 [THz] =    -149.243320 [cm-1]
     omega( 4) =      -4.474172 [THz] =    -149.243320 [cm-1]
     omega( 5) =      -2.511886 [THz] =     -83.788069 [cm-1]
     omega( 6) =      -2.511886 [THz] =     -83.788069 [cm-1]
     omega( 7) =       0.734339 [THz] =      24.495069 [cm-1]
     omega( 8) =       1.858145 [THz] =      61.981460 [cm-1]
     omega( 9) =       1.858145 [THz] =      61.981460 [cm-1]
     omega(10) =       3.986005 [THz] =     132.959695 [cm-1]
     omega(11) =       5.267351 [THz] =     175.701074 [cm-1]
     omega(12) =       5.267351 [THz] =     175.701074 [cm-1]
     omega(13) =       5.946418 [THz] =     198.352467 [cm-1]
     omega(14) =       6.087275 [THz] =     203.050981 [cm-1]
     omega(15) =       6.087275 [THz] =     203.050981 [cm-1]
     omega(16) =       7.088841 [THz] =     236.459859 [cm-1]
     omega(17) =       7.088841 [THz] =     236.459859 [cm-1]
     omega(18) =       7.384567 [THz] =     246.324286 [cm-1]
     omega(19) =       7.384567 [THz] =     246.324286 [cm-1]
     omega(20) =       8.274938 [THz] =     276.024046 [cm-1]
     omega(21) =       9.799481 [THz] =     326.877663 [cm-1]
     omega(22) =      11.108915 [THz] =     370.555975 [cm-1]
     omega(23) =      12.090559 [THz] =     403.300307 [cm-1]
     omega(24) =      12.756151 [THz] =     425.502222 [cm-1]
     omega(25) =      17.077977 [THz] =     569.663791 [cm-1]
     omega(26) =      17.188976 [THz] =     573.366331 [cm-1]
     omega(27) =      18.794222 [THz] =     626.911921 [cm-1]
     omega(28) =      18.794222 [THz] =     626.911921 [cm-1]
     omega(29) =      18.834591 [THz] =     628.258511 [cm-1]
     omega(30) =      18.834591 [THz] =     628.258511 [cm-1]
     omega(31) =      18.842361 [THz] =     628.517698 [cm-1]
     omega(32) =      18.842361 [THz] =     628.517698 [cm-1]
     omega(33) =      18.861994 [THz] =     629.172563 [cm-1]
     omega(34) =      18.861994 [THz] =     629.172563 [cm-1]
     omega(35) =      20.328686 [THz] =     678.096491 [cm-1]
     omega(36) =      20.337816 [THz] =     678.401025 [cm-1]
 **************************************************************************

     PHONON       :    43h12m CPU time

     INITIALIZATION:
     phq_setup    :     0.32s CPU
     phq_init     :  1938.89s CPU

     phq_init     :  1938.89s CPU
     init_vloc    :     1.62s CPU (       2 calls,   0.810 s avg)
     init_us_1    :     2.34s CPU
     newd         :    12.87s CPU
     dvanqq       :   686.84s CPU
     drho         :  1211.17s CPU

     DYNAMICAL MATRIX:
     dynmat0      :    15.69s CPU
     phqscf       :153577.32s CPU
     dynmatrix    :     0.07s CPU

     phqscf       :153577.32s CPU
     solve_linter :153246.38s CPU (      24 calls,6385.266 s avg)
     drhodv       :   330.57s CPU (      24 calls,  13.774 s avg)

     dynmat0      :    15.69s CPU
     dynmat_us    :    11.79s CPU
     d2ionq       :     3.90s CPU

     dynmat_us    :    11.79s CPU
     addusdynmat  :     0.01s CPU

     phqscf       :153577.32s CPU
     solve_linter :153246.38s CPU (      24 calls,6385.266 s avg)

     solve_linter :153246.38s CPU (      24 calls,6385.266 s avg)
     dvqpsi_us    :  1823.08s CPU (     360 calls,   5.064 s avg)
     ortho        :  4043.94s CPU (    2110 calls,   1.917 s avg)
     cgsolve      :127331.11s CPU (    2110 calls,  60.346 s avg)
     incdrhoscf   :  7462.94s CPU (    2110 calls,   3.537 s avg)
     addusddens   :  2177.81s CPU (     187 calls,  11.646 s avg)
     vpsifft      :  5546.36s CPU (    1750 calls,   3.169 s avg)
     dv_of_drho   :    60.78s CPU (     211 calls,   0.288 s avg)
     mix_pot      :    44.33s CPU (     163 calls,   0.272 s avg)
     ef_shift     :    58.67s CPU (     187 calls,   0.314 s avg)
     localdos     :   977.86s CPU (      24 calls,  40.744 s avg)
     psymdvscf    :   173.93s CPU (     163 calls,   1.067 s avg)
     newdq        :  1919.90s CPU (     163 calls,  11.779 s avg)
     adddvscf     :  1342.19s CPU (    1750 calls,   0.767 s avg)
     drhodvus     :    16.51s CPU (      24 calls,   0.688 s avg)

     dvqpsi_us    :  1823.08s CPU (     360 calls,   5.064 s avg)
     dvqpsi_us_on :   384.47s CPU (     360 calls,   1.068 s avg)

     cgsolve      :127331.11s CPU (    2110 calls,  60.346 s avg)
     ch_psi       :125254.38s CPU (   61314 calls,   2.043 s avg)

     ch_psi       :125254.38s CPU (   61314 calls,   2.043 s avg)
     h_psiq       :111764.93s CPU (   61314 calls,   1.823 s avg)
     last         : 13531.00s CPU (   61314 calls,   0.221 s avg)

     h_psiq       :111764.93s CPU (   61314 calls,   1.823 s avg)
     firstfft     : 48912.32s CPU ( 1393950 calls,   0.035 s avg)
     secondfft    : 42864.45s CPU ( 1393950 calls,   0.031 s avg)
     add_vuspsi   :  4565.48s CPU (   61314 calls,   0.074 s avg)

     incdrhoscf   :  7462.94s CPU (    2110 calls,   3.537 s avg)
     addusdbec    :   341.33s CPU (    2470 calls,   0.138 s avg)

     drhodvus     :    16.51s CPU (      24 calls,   0.688 s avg)

      General routines
     ccalbec      : 10029.94s CPU (  225837 calls,   0.044 s avg)
     cft3         :   171.17s CPU (    2024 calls,   0.085 s avg)
     cft3s        : 95037.26s CPU ( 3222191 calls,   0.029 s avg)
     cinterpolate :    77.52s CPU (     482 calls,   0.161 s avg)
     davcio       :   222.66s CPU (   11465 calls,   0.019 s avg)
     write_rec    :     7.83s CPU (     163 calls,   0.048 s avg)

      Parallel routines
     poolreduce   :   204.46s CPU (     612 calls,   0.334 s avg)

>
> Message: 1
> Date: Sat, 15 Jan 2005 02:48:50 -0500
> From: Nicola Marzari <marzari at mit.edu>
> Organization: Massachusetts Institute of Technology
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] convergence of phonon
> Reply-To: pw_forum at pwscf.org
>
>
>
> Dear Eduardo,
>
> in this order, I would consider
>
> 1) wfc cutoff. For a reasonable ultrasoft psp should be between
> 25 and 30 Ry, and unlikely to be more than 40 Ry.
>
> 2) dual (i.e. ecutrho). 6 to 12 times the wfc cutoff.
>
> 3) k-points - you might want to use m-p meshes containing gamma,
> since the phonon q-mesh will also need to contain gamma (last
> I checked, the q-to-r and r-to-q interpolators require that
> you have gamma in your q mesh). Usually shifted k-point meshes
> are slightly better for convergence, and I would use those if
> only a total energy and force calculation was needed.
>
> 4) degauss. I tend to use ~0.5eV for the cold smearing (note that
> in the code degauss is given in Ry). Something slightly larger
> (up to 0.7eV) can be used for certain systems (the larger the
> smearing, the fewer the k-points needed to achieve convergence).
> Occasionally you might need to go down to ~0.3eV. It's system
> dependent (how complex the fermi energy surface is, how parabolic
> the dos is...). Note that this smearings are good for integrated
> quantities (like the forces); if you needed to study a propery dependent
> only on the fermi surface, you would need to be more carefull.
>
> 5) convergence in scf cycle. As accurately ocnverged as the code
> would go....
>
> 6) convergence in the nscf/phonon. You might want to try a few tests here.
>
> In addition, you need to make sure that all your atomic positions
> are accuarately relaxed. Volume is often the theoretical volume,
> but there are cases in which it might be wise to use the
> experimental parameters (e.g. the c/a in graphite - we have
> a recent preprint on arxiv/cond-mat on the matter).
>
> At the end, you want a convergence in the frequencies with not more
> than 1% error due to all the parameters above, so you can roughly
> estimate (from sqrt(k/m), where k is the force constant, and
> you know the experimental frequencies) the error on the forces that
> you can tolerate.
>
> Anyone on the list with additional suggestions is welcome to add them...
>
> All the best,
>
> 			nicola
>




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