[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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