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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:39:14
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
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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 = GAUPBE ( 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
0.1250000 0.1250000 0.3750000 2 1
0.1250000 0.1250000 0.6250000 3 1
0.1250000 0.1250000 0.8750000 4 1
0.1250000 0.3750000 0.3750000 5 1
0.1250000 0.3750000 0.6250000 6 1
0.1250000 0.3750000 0.8750000 7 1
0.1250000 0.6250000 0.6250000 8 1
0.3750000 0.3750000 0.3750000 9 1
0.3750000 0.3750000 0.6250000 10 1
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 40 40 15 362 362 76
Max 41 41 16 366 366 77
Sum 163 163 61 1459 1459 307
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 = GAUPBE ( 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/pietro/espresso-svn/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) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Estimated max dynamical RAM per process > 7.61Mb
Estimated total allocated dynamical RAM > 30.42Mb
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: 3.8 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 0.2 secs
total energy = -15.82340171 Ry
Harris-Foulkes estimate = -15.83974535 Ry
estimated scf accuracy < 0.06415815 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 = -15.82634549 Ry
Harris-Foulkes estimate = -15.82635422 Ry
estimated scf accuracy < 0.00228095 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 = -15.82644652 Ry
Harris-Foulkes estimate = -15.82643410 Ry
estimated scf accuracy < 0.00005000 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.25E-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 9.3570 9.3570 11.1866
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 0.1250 0.6250 ( 186 PWs) bands (ev):
-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
k = 0.1250 0.3750 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 0.3750 0.8750 ( 189 PWs) bands (ev):
-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
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 0.6250 ( 182 PWs) bands (ev):
-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
! total energy = -15.82645316 Ry
Harris-Foulkes estimate = -15.82645297 Ry
estimated scf accuracy < 0.00000025 Ry
convergence has been achieved in 4 iterations
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.25E-07, avg # of iterations = 3.9
total cpu time spent up to now is 0.5 secs
total energy = -16.01129144 Ry
Harris-Foulkes estimate = -16.01139209 Ry
estimated scf accuracy < 0.00004349 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.44E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -16.01126940 Ry
Harris-Foulkes estimate = -16.01129453 Ry
estimated scf accuracy < 0.00000127 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 1.4
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):
-7.3815 3.0497 4.3528 4.3528 9.9216 10.2832 10.2832 12.3862
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.8159 1.3978 3.3245 3.3586 9.4060 11.1218 11.8394 12.0827
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.7251 -0.3741 1.9178 2.3902 8.5716 10.1060 13.4419 13.6494
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.1877 -2.3139 1.1502 1.8919 8.0857 9.1340 15.6256 15.8161
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.2837 -0.0443 2.3229 3.7875 10.1081 10.9298 11.1959 13.6919
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.2678 -1.2758 1.2889 2.6579 10.1220 10.8453 12.2738 13.3448
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.9761 -2.3763 0.5356 1.6393 9.5823 11.4808 12.5596 14.7363
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.5284 -2.1010 0.6014 2.6958 9.0929 12.7432 12.8808 14.2376
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8336 -1.4056 3.5174 3.5174 9.0874 10.7319 10.7319 15.2572
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0624 -2.2144 2.3302 3.0300 9.5298 10.8710 11.3829 14.6680
highest occupied, lowest unoccupied level (ev): 4.3528 8.0857
! total energy = -16.01126323 Ry
Harris-Foulkes estimate = -16.01126952 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
total energy = -16.01134853 Ry
Harris-Foulkes estimate = -16.01135482 Ry
est. exchange err (dexx) = 0.00008530 Ry
- averaged Fock potential = 2.07427049 Ry
+ Fock energy = -1.03746048 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.7 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.9 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.3831 3.0434 4.3388 4.3388 9.9312 10.2884 10.2884 12.3901
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.8150 1.3957 3.3158 3.3534 9.4112 11.1238 11.8417 12.0861
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.7235 -0.3731 1.9153 2.3851 8.5759 10.1075 13.4430 13.6500
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.1860 -2.3120 1.1486 1.8884 8.0897 9.1349 15.6252 15.8175
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.2824 -0.0448 2.3188 3.7809 10.1138 10.9318 11.2005 13.6928
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.2656 -1.2737 1.2872 2.6557 10.1242 10.8474 12.2735 13.3460
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.9729 -2.3729 0.5346 1.6381 9.5835 11.4807 12.5598 14.7362
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.5261 -2.0989 0.6003 2.6919 9.0978 12.7428 12.8829 14.2374
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8330 -1.4092 3.5089 3.5089 9.0952 10.7381 10.7381 15.2622
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0608 -2.2142 2.3282 3.0243 9.5354 10.8734 11.3847 14.6678
highest occupied, lowest unoccupied level (ev): 4.3388 8.0897
! total energy = -16.01135237 Ry
Harris-Foulkes estimate = -16.01135992 Ry
estimated scf accuracy < 0.00000033 Ry
convergence has been achieved in 1 iterations
total energy = -16.01135442 Ry
Harris-Foulkes estimate = -16.01136197 Ry
est. exchange err (dexx) = 0.00000205 Ry
- averaged Fock potential = 2.07496297 Ry
+ Fock energy = -1.03750454 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 4.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.05E-10, avg # of iterations = 2.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.3849 3.0410 4.3344 4.3344 9.9314 10.2879 10.2879 12.3882
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.8164 1.3937 3.3125 3.3510 9.4107 11.1226 11.8407 12.0857
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.7248 -0.3748 1.9137 2.3829 8.5753 10.1069 13.4416 13.6486
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-4.1874 -2.3136 1.1472 1.8866 8.0892 9.1341 15.6238 15.8160
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.2837 -0.0465 2.3167 3.7784 10.1129 10.9308 11.2000 13.6916
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-5.2669 -1.2750 1.2856 2.6540 10.1233 10.8464 12.2723 13.3447
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.9742 -2.3741 0.5334 1.6367 9.5826 11.4796 12.5585 14.7348
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.5276 -2.1001 0.5990 2.6900 9.0973 12.7417 12.8817 14.2361
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.8346 -1.4114 3.5060 3.5060 9.0946 10.7379 10.7379 15.2625
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-5.0623 -2.2155 2.3265 3.0220 9.5348 10.8724 11.3838 14.6667
highest occupied, lowest unoccupied level (ev): 4.3344 8.0892
! total energy = -16.01135551 Ry
Harris-Foulkes estimate = -16.01135490 Ry
estimated scf accuracy < 7.8E-09 Ry
convergence has been achieved in 1 iterations
!! total energy = -16.01135564 Ry
Harris-Foulkes estimate = -16.01135503 Ry
est. exchange err (dexx) = 0.00000013 Ry
- averaged Fock potential = 2.07503423 Ry
+ Fock energy = -1.03752982 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.02s CPU 0.06s WALL ( 1 calls)
electrons : 0.61s CPU 0.95s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.03s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.57s CPU 0.85s WALL ( 11 calls)
sum_band : 0.02s CPU 0.02s WALL ( 11 calls)
v_of_rho : 0.01s CPU 0.05s WALL ( 11 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.02s WALL ( 300 calls)
cegterg : 0.56s CPU 0.82s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.48s CPU 0.71s WALL ( 353 calls)
g_psi : 0.00s CPU 0.00s WALL ( 233 calls)
cdiaghg : 0.05s CPU 0.09s WALL ( 293 calls)
Called by h_psi:
h_psi:pot : 0.09s CPU 0.14s WALL ( 353 calls)
h_psi:calbec : 0.00s CPU 0.02s WALL ( 353 calls)
vloc_psi : 0.08s CPU 0.11s WALL ( 353 calls)
add_vuspsi : 0.01s CPU 0.00s WALL ( 353 calls)
General routines
calbec : 0.00s CPU 0.02s WALL ( 423 calls)
fft : 0.00s CPU 0.02s WALL ( 118 calls)
fftw : 0.07s CPU 0.11s WALL ( 5490 calls)
fftc : 0.24s CPU 0.39s WALL ( 11176 calls)
fftcw : 0.05s CPU 0.06s WALL ( 2954 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.20s CPU 0.37s WALL ( 19738 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.00s CPU 0.01s WALL ( 4 calls)
vexx : 0.39s CPU 0.57s WALL ( 194 calls)
exxenergy : 0.06s CPU 0.07s WALL ( 7 calls)
PWSCF : 0.80s CPU 1.26s WALL
This run was terminated on: 17:39:16 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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