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Program PHONON v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:40:47
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
R & G space division: proc/nbgrp/npool/nimage = 4
Reading data from directory:
/home/pietro/espresso-svn/tempdir/gold.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
file Au.rel-pz-kjpaw.UPF: wavefunction(s) 6S 6P 6P 5D renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 148 70 22 2458 784 152
Max 149 71 23 2462 787 153
Sum 595 283 91 9841 3143 609
Calculation of q = 1.0000000 0.0000000 0.0000000
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 148 70 30 2458 784 222
Max 149 71 31 2462 787 225
Sum 595 283 121 9841 3143 893
Title:
phonons of Au at X
bravais-lattice index = 2
lattice parameter (alat) = 7.6660 a.u.
unit-cell volume = 112.6280 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 300.0000 Ry
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.666000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Au read from file:
./Au.rel-pz-kjpaw.UPF
MD5 check sum: b956ecb87c50568e3ccd6514a7847638
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Shape of augmentation charge: PSQ
Using radial grid of 1279 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96655 Au( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0400
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000
k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500
k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000
k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500
k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000
k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500
k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000
k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500
k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000
k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500
k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000
k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500
k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000
Dense grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30)
Smooth grid: 3143 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 2.58Mb
Estimated total allocated dynamical RAM > 10.31Mb
The potential is recalculated from file :
/home/pietro/espresso-svn/tempdir/_ph0/gold.save/charge-density.dat
Starting wfc are 18 atomic + 2 random wfc
Checking if some PAW data can be deallocated...
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 9.09E-11, avg # of iterations = 14.2
total cpu time spent up to now is 6.5 secs
End of band structure calculation
k =-0.1250 0.1250 0.1250 ( 381 PWs) bands (ev):
6.4059 6.4059 10.6186 10.6186 10.7030 10.7030 11.9302 11.9302
12.9447 12.9447 13.1524 13.1524 31.9168 31.9168 32.8942 32.8942
35.5684 35.5684 36.5511 36.5511
k = 0.8750 0.1250 0.1250 ( 400 PWs) bands (ev):
8.9313 8.9313 9.2510 9.2510 12.9179 12.9179 13.5980 13.5980
14.5371 14.5371 17.1180 17.1180 22.6280 22.6280 25.5047 25.5047
27.5796 27.5796 34.2833 34.2833
k =-0.3750 0.3750-0.1250 ( 393 PWs) bands (ev):
8.5017 8.5017 10.5448 10.5448 10.9387 10.9387 12.1350 12.1350
12.8947 12.8947 14.3166 14.3166 25.8413 25.8413 30.6829 30.6829
33.8623 33.8623 37.4665 37.4665
k = 0.6250 0.3750-0.1250 ( 397 PWs) bands (ev):
9.4135 9.4135 10.3777 10.3777 10.8911 10.8911 12.4859 12.4859
13.6524 13.6524 16.0151 16.0151 23.0399 23.0399 28.0448 28.0448
30.9453 30.9453 35.4359 35.4359
k = 0.3750-0.3750 0.6250 ( 391 PWs) bands (ev):
8.7845 8.7845 10.5046 10.5046 11.7103 11.7103 12.5182 12.5182
14.1802 14.1802 16.3346 16.3346 19.7648 19.7648 30.7322 30.7322
32.1091 32.1091 33.2166 33.2166
k = 1.3750-0.3750 0.6250 ( 391 PWs) bands (ev):
8.7845 8.7845 10.5046 10.5046 11.7103 11.7103 12.5182 12.5182
14.1802 14.1802 16.3346 16.3346 19.7648 19.7648 30.7322 30.7322
32.1091 32.1091 33.2166 33.2166
k = 0.1250-0.1250 0.3750 ( 384 PWs) bands (ev):
7.6797 7.6797 10.2997 10.2997 10.9454 10.9454 12.2842 12.2842
12.7586 12.7586 13.5526 13.5526 29.2210 29.2210 33.0608 33.0608
33.3974 33.3974 35.8535 35.8535
k = 1.1250-0.1250 0.3750 ( 393 PWs) bands (ev):
9.5586 9.5586 9.9928 9.9928 11.3443 11.3443 13.0211 13.0211
14.2358 14.2358 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
27.4701 27.4701 36.3244 36.3244
k =-0.1250 0.6250 0.1250 ( 397 PWs) bands (ev):
9.0425 9.0425 9.7097 9.7097 11.4241 11.4241 12.8675 12.8675
13.7578 13.7578 14.5190 14.5190 26.0540 26.0540 29.3962 29.3962
30.6284 30.6284 33.8507 33.8507
k = 0.8750 0.6250 0.1250 ( 393 PWs) bands (ev):
9.5586 9.5586 9.9928 9.9928 11.3443 11.3443 13.0211 13.0211
14.2358 14.2358 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
27.4701 27.4701 36.3244 36.3244
k = 0.6250-0.1250 0.8750 ( 393 PWs) bands (ev):
9.5586 9.5586 9.9928 9.9928 11.3443 11.3443 13.0211 13.0211
14.2358 14.2358 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
27.4701 27.4701 36.3244 36.3244
k = 1.6250-0.1250 0.8750 ( 393 PWs) bands (ev):
9.5586 9.5586 9.9928 9.9928 11.3443 11.3443 13.0211 13.0211
14.2358 14.2358 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
27.4701 27.4701 36.3244 36.3244
k = 0.3750 0.1250 0.6250 ( 397 PWs) bands (ev):
9.4135 9.4135 10.3777 10.3777 10.8911 10.8911 12.4859 12.4859
13.6524 13.6524 16.0151 16.0151 23.0399 23.0399 28.0448 28.0448
30.9453 30.9453 35.4359 35.4359
k = 1.3750 0.1250 0.6250 ( 396 PWs) bands (ev):
9.5188 9.5188 10.3448 10.3448 11.4206 11.4206 12.4104 12.4104
13.7985 13.7985 17.9811 17.9811 20.8977 20.8977 25.9871 25.9871
31.7099 31.7099 33.3291 33.3291
k =-0.1250-0.8750 0.1250 ( 400 PWs) bands (ev):
8.9313 8.9313 9.2510 9.2510 12.9179 12.9179 13.5980 13.5980
14.5371 14.5371 17.1180 17.1180 22.6280 22.6280 25.5047 25.5047
27.5796 27.5796 34.2833 34.2833
k = 0.8750-0.8750 0.1250 ( 400 PWs) bands (ev):
8.9313 8.9313 9.2510 9.2510 12.9179 12.9179 13.5980 13.5980
14.5371 14.5371 17.1180 17.1180 22.6280 22.6280 25.5047 25.5047
27.5796 27.5796 34.2833 34.2833
k =-0.3750 0.3750 0.3750 ( 395 PWs) bands (ev):
8.3718 8.3718 10.5967 10.5967 11.8216 11.8216 12.4539 12.4539
13.6665 13.6665 14.1591 14.1591 22.3373 22.3373 31.6439 31.6439
33.9021 33.9021 35.6456 35.6456
k = 0.6250 0.3750 0.3750 ( 391 PWs) bands (ev):
8.7845 8.7845 10.5046 10.5046 11.7103 11.7103 12.5182 12.5182
14.1802 14.1802 16.3346 16.3346 19.7648 19.7648 30.7322 30.7322
32.1091 32.1091 33.2166 33.2166
k = 0.3750-0.3750 1.1250 ( 396 PWs) bands (ev):
9.5188 9.5188 10.3448 10.3448 11.4206 11.4206 12.4104 12.4104
13.7985 13.7985 17.9811 17.9811 20.8977 20.8977 25.9871 25.9871
31.7099 31.7099 33.3291 33.3291
k = 1.3750-0.3750 1.1250 ( 397 PWs) bands (ev):
9.4135 9.4135 10.3777 10.3777 10.8911 10.8911 12.4859 12.4859
13.6524 13.6524 16.0151 16.0151 23.0399 23.0399 28.0448 28.0448
30.9453 30.9453 35.4359 35.4359
k =-0.1250-0.3750 0.3750 ( 393 PWs) bands (ev):
8.5017 8.5017 10.5448 10.5448 10.9387 10.9387 12.1350 12.1350
12.8947 12.8947 14.3166 14.3166 25.8413 25.8413 30.6829 30.6829
33.8623 33.8623 37.4665 37.4665
k = 0.8750-0.3750 0.3750 ( 396 PWs) bands (ev):
9.5188 9.5188 10.3448 10.3448 11.4206 11.4206 12.4104 12.4104
13.7985 13.7985 17.9811 17.9811 20.8977 20.8977 25.9871 25.9871
31.7099 31.7099 33.3291 33.3291
k = 0.6250 0.3750-0.3750 ( 391 PWs) bands (ev):
8.7845 8.7845 10.5046 10.5046 11.7103 11.7103 12.5182 12.5182
14.1802 14.1802 16.3346 16.3346 19.7648 19.7648 30.7322 30.7322
32.1091 32.1091 33.2166 33.2166
k = 1.6250 0.3750-0.3750 ( 395 PWs) bands (ev):
8.3718 8.3718 10.5967 10.5967 11.8216 11.8216 12.4539 12.4539
13.6665 13.6665 14.1591 14.1591 22.3373 22.3373 31.6439 31.6439
33.9021 33.9021 35.6456 35.6456
k = 0.3750 0.1250-0.1250 ( 384 PWs) bands (ev):
7.6797 7.6797 10.2997 10.2997 10.9454 10.9454 12.2842 12.2842
12.7586 12.7586 13.5526 13.5526 29.2210 29.2210 33.0608 33.0608
33.3974 33.3974 35.8535 35.8535
k = 1.3750 0.1250-0.1250 ( 397 PWs) bands (ev):
9.0425 9.0425 9.7097 9.7097 11.4241 11.4241 12.8675 12.8675
13.7578 13.7578 14.5190 14.5190 26.0540 26.0540 29.3962 29.3962
30.6284 30.6284 33.8507 33.8507
k = 0.6250 0.1250-0.1250 ( 397 PWs) bands (ev):
9.0425 9.0425 9.7097 9.7097 11.4241 11.4241 12.8675 12.8675
13.7578 13.7578 14.5190 14.5190 26.0540 26.0540 29.3962 29.3962
30.6284 30.6284 33.8507 33.8507
k = 1.6250 0.1250-0.1250 ( 384 PWs) bands (ev):
7.6797 7.6797 10.2997 10.2997 10.9454 10.9454 12.2842 12.2842
12.7586 12.7586 13.5526 13.5526 29.2210 29.2210 33.0608 33.0608
33.3974 33.3974 35.8535 35.8535
k =-0.1250 0.8750 0.6250 ( 393 PWs) bands (ev):
9.5586 9.5586 9.9928 9.9928 11.3443 11.3443 13.0211 13.0211
14.2358 14.2358 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
27.4701 27.4701 36.3244 36.3244
k = 0.8750 0.8750 0.6250 ( 384 PWs) bands (ev):
7.6797 7.6797 10.2997 10.2997 10.9454 10.9454 12.2842 12.2842
12.7586 12.7586 13.5526 13.5526 29.2210 29.2210 33.0608 33.0608
33.3974 33.3974 35.8535 35.8535
k = 0.8750 0.6250-0.1250 ( 393 PWs) bands (ev):
9.5586 9.5586 9.9928 9.9928 11.3443 11.3443 13.0211 13.0211
14.2358 14.2358 19.1940 19.1940 21.1699 21.1699 24.8279 24.8279
27.4701 27.4701 36.3244 36.3244
k = 1.8750 0.6250-0.1250 ( 397 PWs) bands (ev):
9.0425 9.0425 9.7097 9.7097 11.4241 11.4241 12.8675 12.8675
13.7578 13.7578 14.5190 14.5190 26.0540 26.0540 29.3962 29.3962
30.6284 30.6284 33.8507 33.8507
k = 0.1250 0.6250 0.3750 ( 397 PWs) bands (ev):
9.4135 9.4135 10.3777 10.3777 10.8911 10.8911 12.4859 12.4859
13.6524 13.6524 16.0151 16.0151 23.0399 23.0399 28.0448 28.0448
30.9453 30.9453 35.4359 35.4359
k = 1.1250 0.6250 0.3750 ( 397 PWs) bands (ev):
9.4135 9.4135 10.3777 10.3777 10.8911 10.8911 12.4859 12.4859
13.6524 13.6524 16.0151 16.0151 23.0399 23.0399 28.0448 28.0448
30.9453 30.9453 35.4359 35.4359
k = 0.6250 0.3750 0.1250 ( 397 PWs) bands (ev):
9.4135 9.4135 10.3777 10.3777 10.8911 10.8911 12.4859 12.4859
13.6524 13.6524 16.0151 16.0151 23.0399 23.0399 28.0448 28.0448
30.9453 30.9453 35.4359 35.4359
k = 1.6250 0.3750 0.1250 ( 393 PWs) bands (ev):
8.5017 8.5017 10.5448 10.5448 10.9387 10.9387 12.1350 12.1350
12.8947 12.8947 14.3166 14.3166 25.8413 25.8413 30.6829 30.6829
33.8623 33.8623 37.4665 37.4665
k =-0.8750 0.1250-0.1250 ( 400 PWs) bands (ev):
8.9313 8.9313 9.2510 9.2510 12.9179 12.9179 13.5980 13.5980
14.5371 14.5371 17.1180 17.1180 22.6280 22.6280 25.5047 25.5047
27.5796 27.5796 34.2833 34.2833
k = 0.1250 0.1250-0.1250 ( 381 PWs) bands (ev):
6.4059 6.4059 10.6186 10.6186 10.7030 10.7030 11.9302 11.9302
12.9447 12.9447 13.1524 13.1524 31.9168 31.9168 32.8942 32.8942
35.5684 35.5684 36.5511 36.5511
k = 1.1250 0.3750-0.3750 ( 396 PWs) bands (ev):
9.5188 9.5188 10.3448 10.3448 11.4206 11.4206 12.4104 12.4104
13.7985 13.7985 17.9811 17.9811 20.8977 20.8977 25.9871 25.9871
31.7099 31.7099 33.3291 33.3291
k = 2.1250 0.3750-0.3750 ( 393 PWs) bands (ev):
8.5017 8.5017 10.5448 10.5448 10.9387 10.9387 12.1350 12.1350
12.8947 12.8947 14.3166 14.3166 25.8413 25.8413 30.6829 30.6829
33.8623 33.8623 37.4665 37.4665
the Fermi energy is 16.2302 ev
Writing output data file gold.save
phonons of Au at X
bravais-lattice index = 2
lattice parameter (alat) = 7.6660 a.u.
unit-cell volume = 112.6280 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
kinetic-energy cut-off = 35.0000 Ry
charge density cut-off = 300.0000 Ry
convergence threshold = 1.0E-14
beta = 0.7000
number of iterations used = 4
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 7.66600 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Au 196.9666 tau( 1) = ( 0.00000 0.00000 0.00000 )
Computing dynamical matrix for
q = ( 1.0000000 0.0000000 0.0000000 )
17 Sym.Ops. (with q -> -q+G )
G cutoff = 446.5799 ( 2462 G-vectors) FFT grid: ( 30, 30, 30)
G cutoff = 208.4039 ( 787 G-vectors) smooth grid: ( 24, 24, 24)
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0400
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
k( 2) = ( 0.8750000 0.1250000 0.1250000), wk = 0.0000000
k( 3) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0625000
k( 4) = ( 0.6250000 0.3750000 -0.1250000), wk = 0.0000000
k( 5) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.0625000
k( 6) = ( 1.3750000 -0.3750000 0.6250000), wk = 0.0000000
k( 7) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.0625000
k( 8) = ( 1.1250000 -0.1250000 0.3750000), wk = 0.0000000
k( 9) = ( -0.1250000 0.6250000 0.1250000), wk = 0.0625000
k( 10) = ( 0.8750000 0.6250000 0.1250000), wk = 0.0000000
k( 11) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.0625000
k( 12) = ( 1.6250000 -0.1250000 0.8750000), wk = 0.0000000
k( 13) = ( 0.3750000 0.1250000 0.6250000), wk = 0.0625000
k( 14) = ( 1.3750000 0.1250000 0.6250000), wk = 0.0000000
k( 15) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.0625000
k( 16) = ( 0.8750000 -0.8750000 0.1250000), wk = 0.0000000
k( 17) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0312500
k( 18) = ( 0.6250000 0.3750000 0.3750000), wk = 0.0000000
k( 19) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.0625000
k( 20) = ( 1.3750000 -0.3750000 1.1250000), wk = 0.0000000
k( 21) = ( -0.1250000 -0.3750000 0.3750000), wk = 0.0312500
k( 22) = ( 0.8750000 -0.3750000 0.3750000), wk = 0.0000000
k( 23) = ( 0.6250000 0.3750000 -0.3750000), wk = 0.0312500
k( 24) = ( 1.6250000 0.3750000 -0.3750000), wk = 0.0000000
k( 25) = ( 0.3750000 0.1250000 -0.1250000), wk = 0.0312500
k( 26) = ( 1.3750000 0.1250000 -0.1250000), wk = 0.0000000
k( 27) = ( 0.6250000 0.1250000 -0.1250000), wk = 0.0312500
k( 28) = ( 1.6250000 0.1250000 -0.1250000), wk = 0.0000000
k( 29) = ( -0.1250000 0.8750000 0.6250000), wk = 0.0625000
k( 30) = ( 0.8750000 0.8750000 0.6250000), wk = 0.0000000
k( 31) = ( 0.8750000 0.6250000 -0.1250000), wk = 0.0625000
k( 32) = ( 1.8750000 0.6250000 -0.1250000), wk = 0.0000000
k( 33) = ( 0.1250000 0.6250000 0.3750000), wk = 0.0625000
k( 34) = ( 1.1250000 0.6250000 0.3750000), wk = 0.0000000
k( 35) = ( 0.6250000 0.3750000 0.1250000), wk = 0.0625000
k( 36) = ( 1.6250000 0.3750000 0.1250000), wk = 0.0000000
k( 37) = ( -0.8750000 0.1250000 -0.1250000), wk = 0.0312500
k( 38) = ( 0.1250000 0.1250000 -0.1250000), wk = 0.0000000
k( 39) = ( 1.1250000 0.3750000 -0.3750000), wk = 0.0312500
k( 40) = ( 2.1250000 0.3750000 -0.3750000), wk = 0.0000000
PseudoPot. # 1 for Au read from file:
./Au.rel-pz-kjpaw.UPF
MD5 check sum: b956ecb87c50568e3ccd6514a7847638
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Shape of augmentation charge: PSQ
Using radial grid of 1279 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
Mode symmetry, D_4h(4/mmm) point group:
Atomic displacements:
There are 2 irreducible representations
Representation 1 1 modes -A_2u X_4' M_4' To be done
Representation 2 2 modes -E_u X_5' M_5' To be done
Alpha used in Ewald sum = 2.8000
PHONON : 10.76s CPU 12.04s WALL
Representation # 1 mode # 1
Self-consistent Calculation
iter # 1 total cpu time : 14.0 secs av.it.: 6.8
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.534E-04
iter # 2 total cpu time : 16.1 secs av.it.: 9.0
thresh= 1.880E-03 alpha_mix = 0.700 |ddv_scf|^2 = 2.737E-04
iter # 3 total cpu time : 18.1 secs av.it.: 8.3
thresh= 1.654E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.358E-09
iter # 4 total cpu time : 20.2 secs av.it.: 9.1
thresh= 7.320E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.443E-10
iter # 5 total cpu time : 22.3 secs av.it.: 8.8
thresh= 1.563E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.562E-13
iter # 6 total cpu time : 24.3 secs av.it.: 8.8
thresh= 9.253E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.723E-15
End of self-consistent calculation
Convergence has been achieved
Representation # 2 modes # 2 3
Self-consistent Calculation
iter # 1 total cpu time : 28.5 secs av.it.: 6.2
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.579E-06
iter # 2 total cpu time : 33.5 secs av.it.: 9.9
thresh= 2.753E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.948E-07
iter # 3 total cpu time : 37.8 secs av.it.: 9.7
thresh= 7.712E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.970E-10
iter # 4 total cpu time : 42.2 secs av.it.: 10.0
thresh= 2.229E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.507E-12
iter # 5 total cpu time : 46.3 secs av.it.: 9.3
thresh= 1.583E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.175E-14
iter # 6 total cpu time : 51.0 secs av.it.: 9.1
thresh= 1.782E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.177E-16
End of self-consistent calculation
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 1.000000000 0.000000000 0.000000000
2 0.000000000 0.000000000 1.000000000
3 0.000000000 1.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 1.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = 2.583729 [THz] = 86.183933 [cm-1]
freq ( 2) = 2.583729 [THz] = 86.183933 [cm-1]
freq ( 3) = 4.658735 [THz] = 155.398689 [cm-1]
**************************************************************************
Mode symmetry, D_4h(4/mmm) point group:
freq ( 1 - 2) = 86.2 [cm-1] --> E_u X_5' M_5'
freq ( 3 - 3) = 155.4 [cm-1] --> A_2u X_4' M_4'
init_run : 0.60s CPU 0.67s WALL ( 1 calls)
electrons : 5.15s CPU 5.80s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.14s CPU 0.14s WALL ( 1 calls)
Called by electrons:
c_bands : 5.15s CPU 5.79s WALL ( 1 calls)
v_of_rho : 0.01s CPU 0.00s WALL ( 2 calls)
newd : 0.18s CPU 0.21s WALL ( 2 calls)
PAW_pot : 0.23s CPU 0.25s WALL ( 2 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.04s WALL ( 400 calls)
cegterg : 4.74s CPU 5.32s WALL ( 40 calls)
Called by sum_band:
Called by *egterg:
h_psi : 18.14s CPU 21.33s WALL ( 4621 calls)
s_psi : 3.35s CPU 3.62s WALL ( 8956 calls)
g_psi : 0.01s CPU 0.01s WALL ( 566 calls)
cdiaghg : 1.03s CPU 1.14s WALL ( 606 calls)
Called by h_psi:
h_psi:pot : 18.09s CPU 21.28s WALL ( 4621 calls)
h_psi:calbec : 1.26s CPU 1.50s WALL ( 4621 calls)
vloc_psi : 15.21s CPU 18.13s WALL ( 4621 calls)
add_vuspsi : 1.58s CPU 1.64s WALL ( 4621 calls)
General routines
calbec : 3.12s CPU 3.66s WALL ( 9896 calls)
fft : 0.10s CPU 0.16s WALL ( 189 calls)
ffts : 0.02s CPU 0.02s WALL ( 116 calls)
fftw : 16.09s CPU 19.32s WALL ( 220332 calls)
interpolate : 0.02s CPU 0.04s WALL ( 47 calls)
davcio : 0.08s CPU 0.09s WALL ( 1823 calls)
Parallel routines
fft_scatter : 3.86s CPU 5.68s WALL ( 220637 calls)
PHONON : 44.58s CPU 51.18s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.01s WALL ( 1 calls)
phq_init : 3.20s CPU 3.51s WALL ( 1 calls)
phq_init : 3.20s CPU 3.51s WALL ( 1 calls)
set_drhoc : 0.23s CPU 0.23s WALL ( 3 calls)
init_vloc : 0.01s CPU 0.01s WALL ( 2 calls)
init_us_1 : 0.68s CPU 0.86s WALL ( 2 calls)
newd : 0.18s CPU 0.21s WALL ( 2 calls)
dvanqq : 0.30s CPU 0.33s WALL ( 1 calls)
drho : 2.23s CPU 2.47s WALL ( 1 calls)
DYNAMICAL MATRIX:
dynmat0 : 0.46s CPU 0.49s WALL ( 1 calls)
phqscf : 33.82s CPU 39.13s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.01s WALL ( 1 calls)
phqscf : 33.82s CPU 39.13s WALL ( 1 calls)
solve_linter : 33.59s CPU 38.87s WALL ( 2 calls)
drhodv : 0.22s CPU 0.25s WALL ( 2 calls)
dynmat0 : 0.46s CPU 0.49s WALL ( 1 calls)
dynmat_us : 0.30s CPU 0.33s WALL ( 1 calls)
d2ionq : 0.00s CPU 0.00s WALL ( 1 calls)
dynmatcc : 0.15s CPU 0.16s WALL ( 1 calls)
dynmat_us : 0.30s CPU 0.33s WALL ( 1 calls)
addusdynmat : 0.02s CPU 0.03s WALL ( 1 calls)
phqscf : 33.82s CPU 39.13s WALL ( 1 calls)
solve_linter : 33.59s CPU 38.87s WALL ( 2 calls)
solve_linter : 33.59s CPU 38.87s WALL ( 2 calls)
dvqpsi_us : 1.36s CPU 1.49s WALL ( 60 calls)
ortho : 0.70s CPU 0.77s WALL ( 360 calls)
cgsolve : 21.04s CPU 24.88s WALL ( 360 calls)
incdrhoscf : 1.60s CPU 1.90s WALL ( 360 calls)
addusddens : 1.08s CPU 1.16s WALL ( 14 calls)
vpsifft : 1.15s CPU 1.39s WALL ( 300 calls)
dv_of_drho : 0.03s CPU 0.03s WALL ( 18 calls)
mix_pot : 0.02s CPU 0.02s WALL ( 12 calls)
psymdvscf : 0.50s CPU 0.53s WALL ( 12 calls)
newdq : 1.28s CPU 1.36s WALL ( 12 calls)
adddvscf : 0.26s CPU 0.38s WALL ( 300 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
dvqpsi_us : 1.36s CPU 1.49s WALL ( 60 calls)
dvqpsi_us_on : 0.98s CPU 1.06s WALL ( 60 calls)
cgsolve : 21.04s CPU 24.88s WALL ( 360 calls)
ch_psi : 20.64s CPU 24.21s WALL ( 3975 calls)
ch_psi : 20.64s CPU 24.21s WALL ( 3975 calls)
h_psi : 18.14s CPU 21.33s WALL ( 4621 calls)
last : 3.60s CPU 4.22s WALL ( 3975 calls)
h_psi : 18.14s CPU 21.33s WALL ( 4621 calls)
add_vuspsi : 1.58s CPU 1.64s WALL ( 4621 calls)
incdrhoscf : 1.60s CPU 1.90s WALL ( 360 calls)
drhodvus : 0.00s CPU 0.00s WALL ( 2 calls)
General routines
calbec : 3.12s CPU 3.66s WALL ( 9896 calls)
fft : 0.10s CPU 0.16s WALL ( 189 calls)
ffts : 0.02s CPU 0.02s WALL ( 116 calls)
fftw : 16.09s CPU 19.32s WALL ( 220332 calls)
davcio : 0.08s CPU 0.09s WALL ( 1823 calls)
write_rec : 0.04s CPU 0.03s WALL ( 14 calls)
PHONON : 44.58s CPU 51.18s WALL
This run was terminated on: 16:41:38 7Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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