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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 80 q-points centered on each k-point
(k+q)-points:
0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.6250000 -0.3750000 10 11
-0.3750000 -0.3750000 -0.3750000 9 -1
0.1250000 -0.8750000 0.1250000 4 -11
-0.3750000 -0.3750000 0.6250000 10 2
-0.8750000 0.1250000 0.1250000 4 -8
0.1250000 0.1250000 -0.8750000 4 -2
0.6250000 -0.3750000 -0.3750000 10 8
0.1250000 0.1250000 0.3750000 2 1
-0.3750000 0.6250000 -0.1250000 6 11
-0.3750000 -0.3750000 -0.1250000 5 -9
0.1250000 -0.8750000 0.3750000 7 -23
0.6250000 0.6250000 -0.1250000 8 -10
-0.8750000 0.1250000 0.3750000 7 -8
0.1250000 0.1250000 -0.6250000 3 -2
0.6250000 -0.3750000 -0.1250000 6 19
0.1250000 0.1250000 0.6250000 3 1
-0.3750000 0.6250000 0.1250000 6 -12
-0.3750000 -0.3750000 0.1250000 5 10
-0.8750000 0.1250000 -0.3750000 7 7
0.6250000 0.6250000 0.1250000 8 9
0.1250000 -0.8750000 -0.3750000 7 21
0.1250000 0.1250000 -0.3750000 2 -2
0.6250000 -0.3750000 0.1250000 6 -17
0.1250000 0.1250000 0.8750000 4 1
-0.3750000 0.6250000 0.3750000 10 -12
-0.3750000 -0.3750000 0.3750000 9 2
-0.8750000 0.1250000 -0.1250000 4 7
-0.3750000 -0.3750000 -0.6250000 10 -1
0.1250000 -0.8750000 -0.1250000 4 12
0.1250000 0.1250000 -0.1250000 1 -2
0.6250000 -0.3750000 0.3750000 10 -7
0.1250000 0.3750000 0.3750000 5 1
-0.3750000 0.8750000 -0.1250000 7 11
-0.3750000 -0.1250000 -0.1250000 2 -5
0.1250000 -0.6250000 0.3750000 6 -23
-0.3750000 -0.1250000 0.8750000 7 13
0.1250000 -0.6250000 -0.6250000 8 4
0.1250000 0.3750000 -0.6250000 6 -2
0.6250000 -0.1250000 -0.1250000 3 8
0.1250000 0.3750000 0.6250000 6 1
-0.3750000 0.8750000 0.1250000 7 -12
-0.3750000 -0.1250000 0.1250000 2 6
0.1250000 -0.6250000 0.6250000 8 -3
-0.3750000 -0.1250000 -0.8750000 7 -14
0.1250000 -0.6250000 -0.3750000 6 21
0.1250000 0.3750000 -0.3750000 5 -2
0.6250000 -0.1250000 0.1250000 3 -7
0.1250000 0.3750000 0.8750000 7 1
0.6250000 -0.1250000 -0.6250000 8 8
-0.3750000 -0.1250000 0.3750000 5 6
-0.8750000 0.3750000 -0.1250000 7 17
-0.3750000 -0.1250000 -0.6250000 6 -14
0.1250000 -0.6250000 -0.1250000 3 12
0.1250000 0.3750000 -0.1250000 2 -10
0.6250000 -0.1250000 0.3750000 6 -7
0.1250000 0.6250000 0.6250000 8 1
-0.3750000 -0.8750000 0.1250000 7 10
-0.3750000 0.1250000 0.1250000 2 -8
0.1250000 -0.3750000 0.6250000 6 -3
-0.3750000 0.1250000 -0.8750000 7 16
0.1250000 -0.3750000 -0.3750000 5 4
0.1250000 0.6250000 -0.3750000 6 -24
0.6250000 0.1250000 0.1250000 3 5
0.3750000 0.3750000 0.3750000 9 1
-0.1250000 0.8750000 -0.1250000 4 11
-0.1250000 -0.1250000 -0.1250000 1 -1
0.3750000 -0.6250000 0.3750000 10 -11
-0.1250000 -0.1250000 0.8750000 4 2
-0.6250000 0.3750000 0.3750000 10 -8
0.3750000 0.3750000 -0.6250000 10 -2
0.8750000 -0.1250000 -0.1250000 4 8
0.3750000 0.3750000 0.6250000 10 1
-0.1250000 0.8750000 0.1250000 4 -12
-0.1250000 -0.1250000 0.1250000 1 2
-0.6250000 0.3750000 -0.3750000 10 7
-0.1250000 -0.1250000 -0.8750000 4 -1
0.3750000 -0.6250000 -0.3750000 10 12
0.3750000 0.3750000 -0.3750000 9 -2
0.8750000 -0.1250000 0.1250000 4 -7
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 > 58.53Mb
Estimated total allocated dynamical RAM > 234.13Mb
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 0.2 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: 8.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.25E-07, avg # of iterations = 3.6
total cpu time spent up to now is 1.2 secs
total energy = -15.84129193 Ry
Harris-Foulkes estimate = -15.84129259 Ry
estimated scf accuracy < 0.00004036 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.05E-07, avg # of iterations = 1.0
total cpu time spent up to now is 1.7 secs
total energy = -15.84129287 Ry
Harris-Foulkes estimate = -15.84129252 Ry
estimated scf accuracy < 0.00000308 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1114 4.0907 5.3801 5.3801 9.4938 9.8350 9.8350 11.8917
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5507 2.4561 4.2808 4.4673 8.9768 10.6991 11.4138 11.7563
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4408 0.6887 2.9431 3.3355 8.1509 9.7850 13.0200 13.2900
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7413 -1.4933 2.0966 2.8233 7.6818 8.7872 15.3817 15.4720
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0151 0.9605 3.2992 4.8996 9.6816 10.5418 10.7839 13.3236
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9256 -0.4150 2.2662 3.6892 9.7367 10.4717 11.9682 12.9671
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4784 -1.6908 1.5072 2.5867 9.2245 11.1677 12.2490 14.5091
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0547 -1.3614 1.5898 3.6925 8.7042 12.4523 12.4669 14.0168
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5328 -0.4506 4.5313 4.5313 8.6359 10.3733 10.3733 14.9253
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6334 -1.4629 3.3461 4.0020 9.0929 10.4704 11.0542 14.4057
highest occupied, lowest unoccupied level (ev): 5.3801 7.6818
! total energy = -15.84129294 Ry
Harris-Foulkes estimate = -15.84129294 Ry
estimated scf accuracy < 8.7E-09 Ry
convergence has been achieved in 3 iterations
total energy = -15.84136676 Ry
Harris-Foulkes estimate = -15.84136675 Ry
est. exchange err (dexx) = 0.00007381 Ry
- averaged Fock potential = 1.69404009 Ry
+ Fock energy = -0.84776502 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 2.3 secs
per-process dynamical memory: 8.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.85E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-7.1096 4.0853 5.3612 5.3612 9.5083 9.8441 9.8441 11.8979
k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
-6.5482 2.4564 4.2704 4.4614 8.9855 10.7066 11.4163 11.7592
k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
-5.4391 0.6899 2.9413 3.3273 8.1595 9.7888 13.0219 13.2886
k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
-3.7430 -1.4958 2.0955 2.8142 7.6921 8.7905 15.3808 15.4736
k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
-6.0126 0.9611 3.2952 4.8870 9.6941 10.5467 10.7879 13.3273
k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
-4.9233 -0.4155 2.2659 3.6839 9.7408 10.4748 11.9693 12.9672
k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
-3.4772 -1.6913 1.5081 2.5836 9.2277 11.1673 12.2504 14.5111
k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
-4.0539 -1.3622 1.5912 3.6830 8.7148 12.4531 12.4680 14.0195
k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.5330 -0.4498 4.5154 4.5154 8.6494 10.3831 10.3831 14.9324
k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
-4.6339 -1.4645 3.3433 3.9895 9.1028 10.4739 11.0569 14.4068
highest occupied, lowest unoccupied level (ev): 5.3612 7.6921
! total energy = -15.84137397 Ry
Harris-Foulkes estimate = -15.84137424 Ry
estimated scf accuracy < 0.00000074 Ry
convergence has been achieved in 1 iterations
!! total energy = -15.84137495 Ry
Harris-Foulkes estimate = -15.84137522 Ry
est. exchange err (dexx) = 0.00000098 Ry
- averaged Fock potential = 1.69578894 Ry
+ Fock energy = -0.84802491 Ry
EXX self-consistency reached
Writing output data file silicon.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 1.92s CPU 2.62s WALL ( 3 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 : 1.89s CPU 2.57s WALL ( 9 calls)
sum_band : 0.01s CPU 0.01s WALL ( 9 calls)
v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.01s WALL ( 240 calls)
cegterg : 1.89s CPU 2.56s WALL ( 90 calls)
Called by sum_band:
Called by *egterg:
h_psi : 1.84s CPU 2.47s WALL ( 285 calls)
g_psi : 0.00s CPU 0.00s WALL ( 185 calls)
cdiaghg : 0.02s CPU 0.05s WALL ( 245 calls)
Called by h_psi:
h_psi:pot : 0.08s CPU 0.10s WALL ( 285 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 285 calls)
vloc_psi : 0.08s CPU 0.09s WALL ( 285 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 285 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 335 calls)
fft : 0.01s CPU 0.01s WALL ( 106 calls)
fftw : 0.08s CPU 0.09s WALL ( 4546 calls)
fftc : 1.35s CPU 1.92s WALL ( 61760 calls)
fftcw : 0.01s CPU 0.04s WALL ( 2050 calls)
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
Parallel routines
fft_scatter : 0.93s CPU 1.36s WALL ( 68462 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.04s CPU 0.08s WALL ( 3 calls)
vexx : 1.76s CPU 2.36s WALL ( 126 calls)
exxenergy : 0.24s CPU 0.30s WALL ( 5 calls)
PWSCF : 2.33s CPU 3.15s WALL
This run was terminated on: 17:38:33 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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