scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/pw_pbe/benchmark.out.git.inp=pbe0-...

569 lines
21 KiB
Plaintext
Raw Blame History

Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:29
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
Serial version
Reading input from pbe0-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 = PBE0 ( 6 4 8 4 0 0)
EXX-fraction = 0.25
Any further DFT definition will be discarded
Please, verify this is what you really want
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 6
-0.1250000 -0.8750000 0.1250000 8 1
0.3750000 0.6250000 -0.3750000 3 11
0.8750000 0.1250000 0.1250000 8 11
-0.1250000 0.1250000 -0.8750000 8 6
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 17
-0.3750000 -0.6250000 -0.1250000 7 -22
0.1250000 0.8750000 -0.6250000 6 11
0.6250000 0.3750000 -0.1250000 7 -6
-0.3750000 0.3750000 -1.1250000 10 -1
0.1250000 -0.1250000 -0.6250000 5 -6
-0.1250000 0.6250000 0.1250000 5 1
0.3750000 0.1250000 0.6250000 7 1
-0.6250000 0.1250000 -0.3750000 7 17
-0.1250000 -0.3750000 0.1250000 4 -11
0.3750000 1.1250000 -0.3750000 10 11
0.8750000 0.6250000 0.1250000 6 -6
-0.1250000 0.6250000 -0.8750000 6 -13
0.3750000 0.1250000 -0.3750000 2 -11
0.6250000 -0.1250000 0.8750000 6 1
0.1250000 0.3750000 0.3750000 2 6
0.1250000 -0.6250000 0.3750000 7 -11
-0.3750000 -0.1250000 -0.1250000 4 6
1.1250000 0.3750000 0.3750000 10 -6
0.6250000 0.8750000 -0.1250000 6 22
0.6250000 -0.1250000 -0.1250000 5 -11
0.1250000 0.3750000 -0.6250000 7 -13
-0.3750000 0.3750000 0.3750000 9 1
0.1250000 -0.1250000 0.8750000 8 -6
-0.8750000 -0.1250000 -0.1250000 8 -11
-0.3750000 -0.6250000 0.3750000 3 -11
0.1250000 0.8750000 -0.1250000 8 -1
0.6250000 0.3750000 0.3750000 3 -6
-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 6
-0.1250000 -0.8750000 0.6250000 6 -11
-0.6250000 -0.3750000 0.1250000 7 6
0.8750000 0.1250000 0.6250000 6 -17
0.3750000 0.6250000 0.1250000 7 22
0.3750000 -0.3750000 0.1250000 2 -1
-0.1250000 0.1250000 -0.3750000 4 -1
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
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 = PBE0 ( 6 4 8 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/trunk/espresso/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)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
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: ( 15, 15, 15)
Estimated max dynamical RAM per process > 141.35 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
per-process dynamical memory: 1.2 Mb
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 = -15.82340549 Ry
Harris-Foulkes estimate = -15.83974891 Ry
estimated scf accuracy < 0.06415694 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 = -15.82634950 Ry
Harris-Foulkes estimate = -15.82635836 Ry
estimated scf accuracy < 0.00228146 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-05, avg # of iterations = 1.8
total cpu time spent up to now is 0.2 secs
total energy = -15.82645075 Ry
Harris-Foulkes estimate = -15.82643833 Ry
estimated scf accuracy < 0.00005005 Ry
iteration # 4 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 2.4
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):
-5.4475 4.7283 5.9962 5.9962 8.9450 9.3569 9.3569 11.1866
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-2.3516 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-2.6945 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9153 13.4109
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645742 Ry
Harris-Foulkes estimate = -15.82645723 Ry
estimated scf accuracy < 0.00000024 Ry
convergence has been achieved in 4 iterations
ACE energy -2.16226131
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 1.0 secs
per-process dynamical memory: 23.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-07, avg # of iterations = 3.5
total cpu time spent up to now is 1.1 secs
total energy = -15.84982481 Ry
Harris-Foulkes estimate = -15.84982891 Ry
estimated scf accuracy < 0.00004165 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.21E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -15.84982667 Ry
Harris-Foulkes estimate = -15.84982625 Ry
estimated scf accuracy < 0.00000248 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5248 3.6816 4.9734 4.9734 9.8745 10.2172 10.2172 12.2742
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.4279 0.5494 2.8878 4.4923 10.0627 10.9232 11.1649 13.7008
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0446 -1.8762 2.9354 3.5935 9.4720 10.8508 11.4360 14.7825
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9639 2.0461 3.8719 4.0585 9.3556 11.0820 11.7978 12.1346
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.8534 0.2793 2.5313 2.9257 8.5270 10.1608 13.4039 13.6742
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.8891 -2.1012 1.0924 2.1743 9.6018 11.5461 12.6305 14.8920
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.3375 -0.8259 1.8532 3.2789 10.1157 10.8516 12.3472 13.3508
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.1526 -1.9032 1.6835 2.4132 8.0562 9.1635 15.7658 15.8560
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.9452 -0.8634 4.1237 4.1237 9.0154 10.7544 10.7544 15.2881
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.4657 -1.7730 1.1753 3.2832 9.0805 12.8333 12.8491 14.3972
highest occupied, lowest unoccupied level (ev): 4.9734 8.0562
! total energy = -15.84982674 Ry
Harris-Foulkes estimate = -15.84982673 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
ACE energy -2.16399853
total energy = -15.84994089 Ry
Harris-Foulkes estimate = -15.84994087 Ry
est. exchange err (dexx) = 0.00011414 Ry
- averaged Fock potential = 2.16301578 Ry
+ Fock energy = -1.08199927 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.0 secs
per-process dynamical memory: 23.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5229 3.6775 4.9573 4.9573 9.8875 10.2251 10.2251 12.2801
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.4253 0.5508 2.8848 4.4821 10.0740 10.9270 11.1683 13.7035
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0445 -1.8774 2.9333 3.5827 9.4805 10.8538 11.4380 14.7829
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9612 2.0473 3.8631 4.0540 9.3632 11.0886 11.8001 12.1362
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.8515 0.2816 2.5303 2.9187 8.5343 10.1635 13.4058 13.6728
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.8873 -2.1008 1.0932 2.1718 9.6040 11.5453 12.6313 14.8919
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.3350 -0.8256 1.8533 3.2750 10.1188 10.8541 12.3476 13.3509
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.1538 -1.9045 1.6827 2.4052 8.0648 9.1659 15.7640 15.8565
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.9450 -0.8621 4.1101 4.1101 9.0277 10.7627 10.7627 15.2933
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.4641 -1.7730 1.1767 3.2753 9.0892 12.8341 12.8495 14.3987
highest occupied, lowest unoccupied level (ev): 4.9573 8.0648
! total energy = -15.84995800 Ry
Harris-Foulkes estimate = -15.84995822 Ry
estimated scf accuracy < 0.00000085 Ry
convergence has been achieved in 1 iterations
ACE energy -2.16457679
total energy = -15.84996119 Ry
Harris-Foulkes estimate = -15.84996142 Ry
est. exchange err (dexx) = 0.00000319 Ry
- averaged Fock potential = 2.16428447 Ry
+ Fock energy = -1.08228840 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.8 secs
per-process dynamical memory: 23.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.09E-08, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.85E-10, avg # of iterations = 1.7
total cpu time spent up to now is 2.8 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.5223 3.6775 4.9550 4.9550 9.8897 10.2269 10.2269 12.2810
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-6.4245 0.5514 2.8847 4.4809 10.0760 10.9279 11.1691 13.7042
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0440 -1.8775 2.9337 3.5814 9.4820 10.8544 11.4386 14.7831
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.9604 2.0482 3.8622 4.0538 9.3644 11.0899 11.8008 12.1367
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.8508 0.2823 2.5307 2.9181 8.5354 10.1639 13.4064 13.6729
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.8864 -2.1003 1.0936 2.1718 9.6044 11.5454 12.6315 14.8918
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-5.3341 -0.8253 1.8537 3.2749 10.1194 10.8547 12.3478 13.3511
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-4.1536 -1.9046 1.6831 2.4043 8.0662 9.1663 15.7642 15.8570
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.9447 -0.8615 4.1081 4.1081 9.0296 10.7647 10.7647 15.2937
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-4.4635 -1.7726 1.1772 3.2745 9.0907 12.8345 12.8498 14.3990
highest occupied, lowest unoccupied level (ev): 4.9550 8.0662
! total energy = -15.84996174 Ry
Harris-Foulkes estimate = -15.84996175 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 1 iterations
ACE energy -2.16468201
!! total energy = -15.84996186 Ry
Harris-Foulkes estimate = -15.84996187 Ry
est. exchange err (dexx) = 0.00000012 Ry
- averaged Fock potential = 2.16462928 Ry
+ Fock energy = -1.08234100 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -83.87
-0.00057011 -0.00000000 -0.00000000 -83.87 -0.00 -0.00
-0.00000000 -0.00057011 -0.00000000 -0.00 -83.87 -0.00
0.00000000 -0.00000000 -0.00057011 0.00 -0.00 -83.87
Writing output data file pwscf.save
init_run : 0.04s CPU 0.04s WALL ( 1 calls)
electrons : 0.41s CPU 0.44s WALL ( 4 calls)
stress : 0.34s CPU 0.34s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.33s CPU 0.33s WALL ( 11 calls)
sum_band : 0.05s CPU 0.05s WALL ( 11 calls)
v_of_rho : 0.03s CPU 0.03s 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 : 0.32s CPU 0.32s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.22s CPU 0.23s WALL ( 341 calls)
g_psi : 0.00s CPU 0.00s WALL ( 221 calls)
cdiaghg : 0.05s CPU 0.05s WALL ( 281 calls)
Called by h_psi:
h_psi:pot : 0.21s CPU 0.22s WALL ( 341 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 341 calls)
vloc_psi : 0.20s CPU 0.20s WALL ( 341 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 341 calls)
General routines
calbec : 0.01s CPU 0.02s WALL ( 713 calls)
fft : 0.01s CPU 0.01s WALL ( 124 calls)
fftw : 0.21s CPU 0.21s WALL ( 5454 calls)
fftc : 2.44s CPU 2.52s WALL ( 43520 calls)
fftcw : 0.09s CPU 0.08s WALL ( 2240 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 3.07s CPU 3.12s WALL ( 4 calls)
vexx : 3.01s CPU 3.05s WALL ( 40 calls)
matcalc : 0.00s CPU 0.01s WALL ( 362 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
vexxace : 0.01s CPU 0.02s WALL ( 252 calls)
aceinit : 3.01s CPU 3.06s WALL ( 40 calls)
PWSCF : 3.96s CPU 4.06s WALL
This run was terminated on: 10:13:33 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink