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Program PWSCF v.6.3 starts on 25Aug2018 at 21:12: 1
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 hse-si222.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 = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
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 48 q-points centered on each k-point
(k+q)-points:
-0.1250000 0.1250000 0.1250000 1 1
0.3750000 -0.3750000 0.6250000 3 1
-0.6250000 -0.3750000 -0.3750000 3 -9
-0.1250000 -0.8750000 0.1250000 8 1
0.3750000 0.6250000 -0.3750000 3 -14
0.8750000 0.1250000 0.1250000 8 -5
-0.1250000 0.1250000 -0.8750000 8 -14
0.3750000 -0.3750000 -0.3750000 9 -1
-0.3750000 0.3750000 -0.1250000 2 1
0.1250000 -0.1250000 0.3750000 4 1
-0.8750000 -0.1250000 -0.6250000 6 -9
-0.3750000 -0.6250000 -0.1250000 7 14
0.1250000 0.8750000 -0.6250000 6 23
0.6250000 0.3750000 -0.1250000 7 -18
-0.3750000 0.3750000 -1.1250000 10 -1
0.1250000 -0.1250000 -0.6250000 5 14
-0.1250000 0.6250000 0.1250000 5 1
0.3750000 0.1250000 0.6250000 7 1
-0.6250000 0.1250000 -0.3750000 7 -9
-0.1250000 -0.3750000 0.1250000 4 14
0.3750000 1.1250000 -0.3750000 10 -14
0.8750000 0.6250000 0.1250000 6 -18
-0.1250000 0.6250000 -0.8750000 6 5
0.3750000 0.1250000 -0.3750000 2 14
0.6250000 -0.1250000 0.8750000 6 1
0.1250000 0.3750000 0.3750000 2 -9
0.1250000 -0.6250000 0.3750000 7 -23
-0.3750000 -0.1250000 -0.1250000 4 -9
1.1250000 0.3750000 0.3750000 10 9
0.6250000 0.8750000 -0.1250000 6 -14
0.6250000 -0.1250000 -0.1250000 5 5
0.1250000 0.3750000 -0.6250000 7 5
-0.3750000 0.3750000 0.3750000 9 1
0.1250000 -0.1250000 0.8750000 8 14
-0.8750000 -0.1250000 -0.1250000 8 5
-0.3750000 -0.6250000 0.3750000 3 14
0.1250000 0.8750000 -0.1250000 8 -1
0.6250000 0.3750000 0.3750000 3 9
-0.3750000 0.3750000 -0.6250000 3 -1
0.1250000 -0.1250000 -0.1250000 1 -1
0.3750000 -0.3750000 1.1250000 10 1
-0.1250000 0.1250000 0.6250000 5 -14
-0.1250000 -0.8750000 0.6250000 6 -23
-0.6250000 -0.3750000 0.1250000 7 18
0.8750000 0.1250000 0.6250000 6 9
0.3750000 0.6250000 0.1250000 7 -14
0.3750000 -0.3750000 0.1250000 2 -1
-0.1250000 0.1250000 -0.3750000 4 -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 = HSE ( 1 4 12 4 0 0)
EXX-fraction = 0.25
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 > 5.01 MB
Estimated total dynamical RAM > 20.05 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 0.9 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.5
total cpu time spent up to now is 1.0 secs
total energy = -15.84453202 Ry
Harris-Foulkes estimate = -15.84453381 Ry
estimated scf accuracy < 0.00004551 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.69E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -15.84453274 Ry
Harris-Foulkes estimate = -15.84453252 Ry
estimated scf accuracy < 0.00000356 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.45E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1164 4.0839 5.3711 5.3711 9.4936 9.8354 9.8354 11.8910
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.0200 0.9553 3.2936 4.8915 9.6809 10.5430 10.7804 13.3222
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6385 -1.4676 3.3402 3.9953 9.0917 10.4684 11.0540 14.4041
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5556 2.4501 4.2740 4.4603 8.9756 10.6993 11.4121 11.7549
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.4458 0.6829 2.9378 3.3297 8.1495 9.7837 13.0171 13.2878
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.4836 -1.6961 1.5030 2.5817 9.2224 11.1637 12.2485 14.5106
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.9305 -0.4202 2.2613 3.6831 9.7350 10.4698 11.9671 12.9640
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.7465 -1.4988 2.0919 2.8177 7.6804 8.7850 15.3813 15.4702
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5380 -0.4554 4.5237 4.5237 8.6346 10.3737 10.3737 14.9225
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.0599 -1.3665 1.5854 3.6862 8.7035 12.4460 12.4674 14.0166
highest occupied, lowest unoccupied level (ev): 5.3711 7.6804
! total energy = -15.84453283 Ry
Harris-Foulkes estimate = -15.84453283 Ry
estimated scf accuracy < 8.4E-09 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -15.84463610 Ry
Harris-Foulkes estimate = -15.84463610 Ry
est. exchange err (dexx) = 0.00010327 Ry
- averaged Fock potential = 1.69417689 Ry
+ Fock energy (ACE) = -0.84792948 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.6 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.45E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.7 secs
total energy = -15.84464930 Ry
Harris-Foulkes estimate = -15.84464981 Ry
estimated scf accuracy < 0.00000144 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1135 4.0795 5.3540 5.3540 9.5083 9.8455 9.8455 11.8983
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.0164 0.9568 3.2906 4.8804 9.6938 10.5490 10.7849 13.3265
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6378 -1.4684 3.3384 3.9842 9.1018 10.4726 11.0577 14.4058
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5520 2.4515 4.2651 4.4555 8.9847 10.7077 11.4157 11.7578
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.4429 0.6850 2.9369 3.3228 8.1583 9.7878 13.0202 13.2877
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.4813 -1.6955 1.5047 2.5795 9.2259 11.1637 12.2509 14.5118
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.9270 -0.4197 2.2619 3.6789 9.7395 10.4735 11.9690 12.9650
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.7469 -1.5002 2.0917 2.8099 7.6908 8.7888 15.3810 15.4718
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5369 -0.4538 4.5094 4.5094 8.6483 10.3842 10.3842 14.9286
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.0581 -1.3662 1.5876 3.6781 8.7140 12.4472 12.4695 14.0196
highest occupied, lowest unoccupied level (ev): 5.3540 7.6908
! total energy = -15.84464936 Ry
Harris-Foulkes estimate = -15.84464937 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Using ACE for calculation of exact exchange
total energy = -15.84465142 Ry
Harris-Foulkes estimate = -15.84465144 Ry
est. exchange err (dexx) = 0.00000207 Ry
- averaged Fock potential = 1.69618727 Ry
+ Fock energy (ACE) = -0.84825986 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.16E-10, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1135 4.0789 5.3510 5.3510 9.5098 9.8469 9.8469 11.8987
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.0162 0.9566 3.2900 4.8784 9.6953 10.5498 10.7852 13.3270
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6380 -1.4690 3.3381 3.9823 9.1029 10.4729 11.0583 14.4061
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5519 2.4515 4.2636 4.4545 8.9856 10.7085 11.4160 11.7582
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.4427 0.6847 2.9368 3.3216 8.1593 9.7883 13.0203 13.2875
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.4812 -1.6958 1.5047 2.5790 9.2263 11.1636 12.2510 14.5115
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.9268 -0.4202 2.2618 3.6782 9.7400 10.4739 11.9691 12.9649
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.7472 -1.5012 2.0916 2.8084 7.6921 8.7891 15.3812 15.4720
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5370 -0.4540 4.5068 4.5068 8.6496 10.3859 10.3859 14.9294
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.0582 -1.3665 1.5877 3.6767 8.7153 12.4470 12.4697 14.0198
highest occupied, lowest unoccupied level (ev): 5.3510 7.6921
! total energy = -15.84465172 Ry
Harris-Foulkes estimate = -15.84465174 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
!! total energy = -15.84465178 Ry
Harris-Foulkes estimate = -15.84465180 Ry
est. exchange err (dexx) = 0.00000006 Ry
- averaged Fock potential = 1.69658705 Ry
+ Fock energy (ACE) = -0.84832725 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -22.21
-0.00015097 -0.00000000 -0.00000000 -22.21 -0.00 -0.00
0.00000000 -0.00015097 -0.00000000 0.00 -22.21 -0.00
0.00000000 -0.00000000 -0.00015097 0.00 -0.00 -22.21
Writing output data file pwscf.save/
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
electrons : 0.34s CPU 0.39s WALL ( 4 calls)
stress : 0.19s CPU 0.22s 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 : 0.26s CPU 0.30s WALL ( 12 calls)
sum_band : 0.05s CPU 0.05s WALL ( 12 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 260 calls)
cegterg : 0.26s CPU 0.29s WALL ( 120 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.16s CPU 0.20s WALL ( 354 calls)
g_psi : 0.01s CPU 0.00s WALL ( 224 calls)
cdiaghg : 0.06s CPU 0.07s WALL ( 294 calls)
Called by h_psi:
h_psi:pot : 0.15s CPU 0.19s WALL ( 354 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 354 calls)
vloc_psi : 0.14s CPU 0.17s WALL ( 354 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 354 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 739 calls)
fft : 0.01s CPU 0.01s WALL ( 122 calls)
ffts : 0.00s CPU 0.00s WALL ( 12 calls)
fftw : 0.16s CPU 0.18s WALL ( 5828 calls)
fftc : 1.75s CPU 1.97s WALL ( 43520 calls)
fftcw : 0.06s CPU 0.05s WALL ( 1600 calls)
Parallel routines
fft_scatt_xy : 0.24s CPU 0.26s WALL ( 51082 calls)
fft_scatt_yz : 0.77s CPU 0.84s WALL ( 51082 calls)
EXX routines
exx_grid : 0.00s CPU 0.01s WALL ( 1 calls)
exxinit : 0.12s CPU 0.16s WALL ( 4 calls)
vexx : 2.22s CPU 2.41s WALL ( 40 calls)
matcalc : 0.02s CPU 0.01s WALL ( 375 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
vexxace : 0.01s CPU 0.01s WALL ( 265 calls)
aceinit : 2.23s CPU 2.42s WALL ( 40 calls)
PWSCF : 2.98s CPU 3.31s WALL
This run was terminated on: 21:12: 4 25Aug2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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