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/PW/examples/EXX_example/reference/si.hse_nq=1.out

527 lines
19 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:38:29
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
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 = 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 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 = 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/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 0.0 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 0.1 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 0.1 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 0.1 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 0.1 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 0.2 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 = 3.8
total cpu time spent up to now is 0.3 secs
total energy = -15.89584879 Ry
Harris-Foulkes estimate = -15.89586946 Ry
estimated scf accuracy < 0.00008091 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -15.89585574 Ry
Harris-Foulkes estimate = -15.89585476 Ry
estimated scf accuracy < 0.00000229 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.86E-08, avg # of iterations = 1.5
total cpu time spent up to now is 0.5 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.7312 3.6236 4.8616 4.8616 9.8243 10.1947 10.1947 12.1850
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1589 2.0079 3.8638 3.9164 9.3060 10.9826 11.7272 11.9702
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.0673 0.2713 2.4838 2.9428 8.4780 9.9993 13.2864 13.5277
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.5291 -1.6557 1.7172 2.4513 7.9959 9.0262 15.5047 15.6654
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.6319 0.5720 2.8922 4.3255 9.9983 10.8440 11.0788 13.5425
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.6111 -0.6396 1.8684 3.2308 10.0202 10.7339 12.1626 13.2138
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.3116 -1.7186 1.1091 2.2149 9.4835 11.3733 12.4556 14.6322
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-3.8680 -1.4638 1.1817 3.2569 9.0118 12.6457 12.7274 14.1281
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1806 -0.8045 4.0514 4.0514 8.9862 10.6566 10.6566 15.0711
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4019 -1.6046 2.9149 3.5813 9.4332 10.7406 11.2920 14.5404
highest occupied, lowest unoccupied level (ev): 4.8616 7.9959
! total energy = -15.89585595 Ry
Harris-Foulkes estimate = -15.89585589 Ry
estimated scf accuracy < 0.00000012 Ry
convergence has been achieved in 3 iterations
total energy = -15.89594037 Ry
Harris-Foulkes estimate = -15.89594031 Ry
est. exchange err (dexx) = 0.00008441 Ry
- averaged Fock potential = 1.80173637 Ry
+ Fock energy = -0.90077349 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.5 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 = 2.86E-08, avg # of iterations = 3.0
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):
-6.7349 3.6209 4.8441 4.8441 9.8348 10.1990 10.1990 12.1884
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1594 2.0093 3.8557 3.9102 9.3115 10.9855 11.7273 11.9734
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.0658 0.2749 2.4822 2.9384 8.4829 10.0005 13.2878 13.5268
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.5263 -1.6520 1.7172 2.4481 7.9998 9.0268 15.5030 15.6679
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.6315 0.5756 2.8908 4.3153 10.0055 10.8457 11.0827 13.5442
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.6084 -0.6343 1.8688 3.2284 10.0227 10.7356 12.1624 13.2152
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.3065 -1.7121 1.1102 2.2152 9.4843 11.3728 12.4562 14.6324
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-3.8651 -1.4585 1.1830 3.2526 9.0166 12.6441 12.7309 14.1285
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1813 -0.8044 4.0417 4.0417 8.9964 10.6617 10.6617 15.0750
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4005 -1.6017 2.9145 3.5753 9.4398 10.7431 11.2927 14.5404
highest occupied, lowest unoccupied level (ev): 4.8441 7.9998
! total energy = -15.89595070 Ry
Harris-Foulkes estimate = -15.89595097 Ry
estimated scf accuracy < 0.00000081 Ry
convergence has been achieved in 1 iterations
total energy = -15.89595241 Ry
Harris-Foulkes estimate = -15.89595268 Ry
est. exchange err (dexx) = 0.00000172 Ry
- averaged Fock potential = 1.80147379 Ry
+ Fock energy = -0.90070202 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.6 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 = 2.86E-08, avg # of iterations = 1.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.97E-10, avg # of iterations = 1.8
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.7384 3.6180 4.8374 4.8374 9.8337 10.1974 10.1974 12.1849
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1623 2.0066 3.8512 3.9060 9.3101 10.9833 11.7245 11.9723
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.0684 0.2722 2.4794 2.9350 8.4815 9.9990 13.2852 13.5241
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.5288 -1.6547 1.7150 2.4451 7.9985 9.0250 15.5004 15.6653
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-5.6343 0.5735 2.8879 4.3107 10.0036 10.8440 11.0809 13.5420
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.6110 -0.6363 1.8665 3.2254 10.0209 10.7336 12.1602 13.2128
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.3087 -1.7142 1.1083 2.2129 9.4824 11.3707 12.4538 14.6300
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-3.8678 -1.4604 1.1810 3.2493 9.0152 12.6419 12.7286 14.1262
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1845 -0.8069 4.0372 4.0372 8.9947 10.6605 10.6605 15.0742
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4035 -1.6036 2.9117 3.5715 9.4382 10.7411 11.2908 14.5383
highest occupied, lowest unoccupied level (ev): 4.8374 7.9985
! total energy = -15.89595279 Ry
Harris-Foulkes estimate = -15.89595280 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 1 iterations
!! total energy = -15.89595287 Ry
Harris-Foulkes estimate = -15.89595288 Ry
est. exchange err (dexx) = 0.00000008 Ry
- averaged Fock potential = 1.80143798 Ry
+ Fock energy = -0.90073604 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.01s CPU 0.03s WALL ( 1 calls)
electrons : 0.50s CPU 0.68s WALL ( 4 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.47s CPU 0.62s WALL ( 11 calls)
sum_band : 0.01s CPU 0.02s WALL ( 11 calls)
v_of_rho : 0.01s CPU 0.02s WALL ( 11 calls)
mix_rho : 0.01s CPU 0.00s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 300 calls)
cegterg : 0.45s CPU 0.61s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.36s CPU 0.52s WALL ( 346 calls)
g_psi : 0.00s CPU 0.00s WALL ( 226 calls)
cdiaghg : 0.04s CPU 0.06s WALL ( 286 calls)
Called by h_psi:
h_psi:pot : 0.08s CPU 0.11s WALL ( 346 calls)
h_psi:calbec : 0.01s CPU 0.01s WALL ( 346 calls)
vloc_psi : 0.08s CPU 0.09s WALL ( 346 calls)
add_vuspsi : 0.00s CPU 0.01s WALL ( 346 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 416 calls)
fft : 0.02s CPU 0.01s WALL ( 118 calls)
fftw : 0.08s CPU 0.10s WALL ( 5442 calls)
fftc : 0.18s CPU 0.30s WALL ( 10984 calls)
fftcw : 0.04s CPU 0.04s WALL ( 2906 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.20s CPU 0.27s WALL ( 19450 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.02s CPU 0.02s WALL ( 4 calls)
vexx : 0.27s CPU 0.42s WALL ( 187 calls)
exxenergy : 0.04s CPU 0.05s WALL ( 7 calls)
PWSCF : 0.68s CPU 0.90s WALL
This run was terminated on: 17:38:29 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink