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Program PWSCF v.6.3 starts on 25Aug2018 at 21:11:33
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 4
Reading input from gau-pbe-si111.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
IMPORTANT: XC functional enforced from input :
Exchange-correlation = GAUP ( 1 4 20 4 0 0)
EXX-fraction = 0.24
Any further DFT definition will be discarded
Please, verify this is what you really want
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
EXX: setup a grid of 10 q-points centered on each k-point
(k+q)-points:
-0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.3750000 -0.1250000 2 1
0.3750000 -0.3750000 0.6250000 3 1
0.1250000 -0.1250000 0.3750000 4 1
-0.1250000 0.6250000 0.1250000 5 1
0.6250000 -0.1250000 0.8750000 6 1
0.3750000 0.1250000 0.6250000 7 1
-0.1250000 -0.8750000 0.1250000 8 1
-0.3750000 0.3750000 0.3750000 9 1
0.3750000 -0.3750000 1.1250000 10 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 82
Max 41 41 16 366 366 83
Sum 163 163 61 1459 1459 331
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 8
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
cutoff for Fock operator = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = GAUP ( 1 4 20 4 0 0)
EXX-fraction = 0.24
celldm(1)= 10.200000 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 Si read from file:
/home/giannozz/espresso/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 10
cart. coord. in units 2pi/alat
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000
k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000
k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000
k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000
k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000
k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000
Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
Estimated max dynamical RAM per process > 1.55 MB
Estimated total dynamical RAM > 6.20 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.08E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.82339156 Ry
Harris-Foulkes estimate = -15.83973655 Ry
estimated scf accuracy < 0.06416318 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.02E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.2 secs
total energy = -15.82633559 Ry
Harris-Foulkes estimate = -15.82634379 Ry
estimated scf accuracy < 0.00228071 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.9
total cpu time spent up to now is 0.2 secs
total energy = -15.82643792 Ry
Harris-Foulkes estimate = -15.82642559 Ry
estimated scf accuracy < 0.00004962 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 2.3
total cpu time spent up to now is 0.2 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8203
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.1680 -0.5990 2.1709 3.2760 8.7959 10.7115 11.7004 13.8812
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.4332 0.4714 2.9371 4.3207 9.2854 9.9751 11.4585 12.3759
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9476 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3024
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108
highest occupied, lowest unoccupied level (ev): 5.9961 7.2967
! total energy = -15.82644389 Ry
Harris-Foulkes estimate = -15.82644369 Ry
estimated scf accuracy < 0.00000021 Ry
convergence has been achieved in 4 iterations
Using ACE for calculation of exact exchange
EXX grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16)
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.9
total cpu time spent up to now is 0.4 secs
total energy = -16.01440213 Ry
Harris-Foulkes estimate = -16.01448575 Ry
estimated scf accuracy < 0.00003568 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.46E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -16.01438169 Ry
Harris-Foulkes estimate = -16.01440442 Ry
estimated scf accuracy < 0.00000135 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-08, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.3862 3.0436 4.3448 4.3448 9.9212 10.2835 10.2836 12.3850
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.2882 -0.0490 2.3180 3.7803 10.1073 10.9307 11.1926 13.6909
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0670 -2.2185 2.3250 3.0241 9.5285 10.8690 11.3827 14.6664
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.8203 1.3925 3.3185 3.3525 9.4048 11.1219 11.8380 12.0818
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.7295 -0.3792 1.9132 2.3850 8.5702 10.1046 13.4393 13.6478
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.9807 -2.3810 0.5318 1.6350 9.5804 11.4773 12.5593 14.7358
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.2722 -1.2804 1.2846 2.6526 10.1203 10.8436 12.2729 13.3419
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.1923 -2.3187 1.1461 1.8871 8.0842 9.1319 15.6250 15.8136
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8382 -1.4098 3.5107 3.5107 9.0859 10.7323 10.7323 15.2558
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.5331 -2.1054 0.5974 2.6903 9.0921 12.7434 12.8752 14.2366
highest occupied, lowest unoccupied level (ev): 4.3448 8.0842
! total energy = -16.01437648 Ry
Harris-Foulkes estimate = -16.01438178 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -16.01446719 Ry
Harris-Foulkes estimate = -16.01447250 Ry
est. exchange err (dexx) = 0.00009071 Ry
- averaged Fock potential = 2.07438197 Ry
+ Fock energy (ACE) = -1.03757520 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.3880 3.0374 4.3303 4.3303 9.9307 10.2890 10.2890 12.3886
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.2871 -0.0495 2.3137 3.7733 10.1129 10.9330 11.1970 13.6912
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0657 -2.2184 2.3228 3.0181 9.5340 10.8713 11.3846 14.6661
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.8197 1.3902 3.3096 3.3469 9.4098 11.1238 11.8402 12.0841
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.7281 -0.3785 1.9106 2.3798 8.5744 10.1062 13.4402 13.6481
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.9778 -2.3777 0.5307 1.6336 9.5814 11.4771 12.5592 14.7354
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.2703 -1.2784 1.2827 2.6501 10.1225 10.8455 12.2725 13.3428
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.1908 -2.3171 1.1444 1.8835 8.0882 9.1329 15.6244 15.8149
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8379 -1.4134 3.5018 3.5018 9.0936 10.7386 10.7386 15.2588
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.5311 -2.1034 0.5962 2.6862 9.0967 12.7432 12.8770 14.2364
highest occupied, lowest unoccupied level (ev): 4.3303 8.0882
! total energy = -16.01447464 Ry
Harris-Foulkes estimate = -16.01447996 Ry
estimated scf accuracy < 0.00000023 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
total energy = -16.01447698 Ry
Harris-Foulkes estimate = -16.01448230 Ry
est. exchange err (dexx) = 0.00000234 Ry
- averaged Fock potential = 2.07522476 Ry
+ Fock energy (ACE) = -1.03765190 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.69E-08, avg # of iterations = 2.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.84E-11, avg # of iterations = 2.0
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.3895 3.0352 4.3261 4.3261 9.9311 10.2888 10.2888 12.3871
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.2882 -0.0509 2.3117 3.7711 10.1123 10.9323 11.1967 13.6901
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0669 -2.2194 2.3213 3.0160 9.5336 10.8705 11.3839 14.6652
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.8208 1.3885 3.3065 3.3447 9.4096 11.1228 11.8394 12.0840
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.7291 -0.3798 1.9092 2.3778 8.5740 10.1057 13.4390 13.6470
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.9788 -2.3786 0.5297 1.6324 9.5807 11.4761 12.5582 14.7342
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.2713 -1.2794 1.2813 2.6486 10.1218 10.8447 12.2715 13.3418
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.1919 -2.3183 1.1432 1.8819 8.0879 9.1322 15.6233 15.8138
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8392 -1.4153 3.4991 3.4991 9.0931 10.7387 10.7387 15.2591
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.5323 -2.1043 0.5951 2.6845 9.0964 12.7423 12.8760 14.2353
highest occupied, lowest unoccupied level (ev): 4.3261 8.0879
! total energy = -16.01447820 Ry
Harris-Foulkes estimate = -16.01447753 Ry
estimated scf accuracy < 6.6E-09 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
!! total energy = -16.01447834 Ry
Harris-Foulkes estimate = -16.01447767 Ry
est. exchange err (dexx) = 0.00000014 Ry
- averaged Fock potential = 2.07533079 Ry
+ Fock energy (ACE) = -1.03767904 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -133.47
-0.00090734 -0.00000000 -0.00000000 -133.47 -0.00 -0.00
-0.00000000 -0.00090734 0.00000000 -0.00 -133.47 0.00
-0.00000000 0.00000000 -0.00090734 -0.00 0.00 -133.47
Writing output data file pwscf.save/
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.33s CPU 0.37s WALL ( 4 calls)
stress : 0.04s CPU 0.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.28s CPU 0.29s WALL ( 11 calls)
sum_band : 0.04s CPU 0.04s WALL ( 11 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 240 calls)
cegterg : 0.27s CPU 0.28s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.19s CPU 0.19s WALL ( 350 calls)
g_psi : 0.00s CPU 0.00s WALL ( 230 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 290 calls)
Called by h_psi:
h_psi:pot : 0.18s CPU 0.18s WALL ( 350 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 350 calls)
vloc_psi : 0.17s CPU 0.17s WALL ( 350 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 350 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 731 calls)
fft : 0.00s CPU 0.01s WALL ( 112 calls)
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
fftw : 0.18s CPU 0.17s WALL ( 5478 calls)
fftc : 0.22s CPU 0.25s WALL ( 5440 calls)
fftcw : 0.05s CPU 0.04s WALL ( 1040 calls)
Parallel routines
fft_scatt_xy : 0.08s CPU 0.06s WALL ( 12081 calls)
fft_scatt_yz : 0.16s CPU 0.17s WALL ( 12081 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.04s WALL ( 4 calls)
vexx : 0.31s CPU 0.34s WALL ( 40 calls)
matcalc : 0.01s CPU 0.01s WALL ( 371 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
vexxace : 0.02s CPU 0.01s WALL ( 261 calls)
aceinit : 0.31s CPU 0.34s WALL ( 40 calls)
PWSCF : 0.77s CPU 0.88s WALL
This run was terminated on: 21:11:34 25Aug2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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