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Program PWSCF v.6.3 starts on 25Aug2018 at 21:12: 0
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-si111.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 10 q-points centered on each k-point
(k+q)-points:
-0.1250000 0.1250000 0.1250000 1 1
-0.3750000 0.3750000 -0.1250000 2 1
0.3750000 -0.3750000 0.6250000 3 1
0.1250000 -0.1250000 0.3750000 4 1
-0.1250000 0.6250000 0.1250000 5 1
0.6250000 -0.1250000 0.8750000 6 1
0.3750000 0.1250000 0.6250000 7 1
-0.1250000 -0.8750000 0.1250000 8 1
-0.3750000 0.3750000 0.3750000 9 1
0.3750000 -0.3750000 1.1250000 10 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 > 1.55 MB
Estimated total dynamical RAM > 6.20 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 0.3 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.20E-07, avg # of iterations = 3.6
total cpu time spent up to now is 0.4 secs
total energy = -15.89906913 Ry
Harris-Foulkes estimate = -15.89908134 Ry
estimated scf accuracy < 0.00006742 Ry
iteration # 2 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.43E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.4 secs
total energy = -15.89907444 Ry
Harris-Foulkes estimate = -15.89907342 Ry
estimated scf accuracy < 0.00000252 Ry
iteration # 3 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.15E-08, avg # of iterations = 1.1
total cpu time spent up to now is 0.4 secs
End of self-consistent calculation
k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
-6.7361 3.6171 4.8528 4.8528 9.8245 10.1953 10.1953 12.1844
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-5.6366 0.5672 2.8869 4.3176 9.9978 10.8453 11.0756 13.5416
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4068 -1.6088 2.9093 3.5749 9.4321 10.7388 11.2921 14.5388
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1637 2.0023 3.8573 3.9097 9.3049 10.9830 11.7259 11.9694
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.0720 0.2659 2.4789 2.9373 8.4767 9.9981 13.2838 13.5261
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.3165 -1.7235 1.1052 2.2103 9.4816 11.3696 12.4555 14.6320
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.6157 -0.6443 1.8638 3.2250 10.0187 10.7323 12.1619 13.2109
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.5339 -1.6608 1.7128 2.4461 7.9945 9.0242 15.5042 15.6631
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1855 -0.8089 4.0441 4.0441 8.9851 10.6572 10.6572 15.0704
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-3.8729 -1.4684 1.1775 3.2510 9.0112 12.6462 12.7216 14.1272
highest occupied, lowest unoccupied level (ev): 4.8528 7.9945
! total energy = -15.89907460 Ry
Harris-Foulkes estimate = -15.89907455 Ry
estimated scf accuracy < 0.00000010 Ry
convergence has been achieved in 3 iterations
Using ACE for calculation of exact exchange
total energy = -15.89917043 Ry
Harris-Foulkes estimate = -15.89917038 Ry
est. exchange err (dexx) = 0.00009583 Ry
- averaged Fock potential = 1.80191725 Ry
+ Fock energy (ACE) = -0.90096335 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.15E-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):
-6.7401 3.6142 4.8346 4.8346 9.8345 10.1998 10.1998 12.1876
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-5.6365 0.5706 2.8851 4.3070 10.0048 10.8474 11.0790 13.5428
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4058 -1.6061 2.9086 3.5685 9.4384 10.7412 11.2928 14.5388
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1645 2.0033 3.8488 3.9031 9.3102 10.9860 11.7258 11.9716
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.0707 0.2690 2.4770 2.9326 8.4814 9.9994 13.2851 13.5249
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.3117 -1.7174 1.1061 2.2104 9.4823 11.3690 12.4559 14.6319
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.6134 -0.6393 1.8640 3.2224 10.0210 10.7338 12.1616 13.2120
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.5314 -1.6575 1.7127 2.4427 7.9984 9.0248 15.5025 15.6654
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1866 -0.8089 4.0340 4.0340 8.9950 10.6624 10.6624 15.0716
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-3.8704 -1.4632 1.1786 3.2464 9.0158 12.6448 12.7245 14.1277
highest occupied, lowest unoccupied level (ev): 4.8346 7.9984
! total energy = -15.89918350 Ry
Harris-Foulkes estimate = -15.89918364 Ry
estimated scf accuracy < 0.00000068 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
total energy = -15.89918574 Ry
Harris-Foulkes estimate = -15.89918588 Ry
est. exchange err (dexx) = 0.00000224 Ry
- averaged Fock potential = 1.80190046 Ry
+ Fock energy (ACE) = -0.90093935 Ry
EXX: now go back to refine exchange calculation
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.15E-08, avg # of iterations = 1.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.54E-10, avg # of iterations = 1.8
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):
-6.7434 3.6114 4.8281 4.8281 9.8337 10.1986 10.1986 12.1844
k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev):
-5.6391 0.5688 2.8824 4.3026 10.0032 10.8459 11.0774 13.5407
k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev):
-4.4085 -1.6076 2.9059 3.5649 9.4371 10.7394 11.2912 14.5369
k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev):
-6.1672 2.0010 3.8444 3.8991 9.3090 10.9841 11.7233 11.9706
k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev):
-5.0731 0.2667 2.4744 2.9294 8.4802 9.9980 13.2827 13.5225
k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev):
-3.3136 -1.7190 1.1044 2.2083 9.4805 11.3669 12.4538 14.6296
k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev):
-4.6157 -0.6410 1.8618 3.2195 10.0194 10.7320 12.1596 13.2099
k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev):
-3.5337 -1.6597 1.7107 2.4400 7.9972 9.0231 15.5001 15.6631
k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
-5.1895 -0.8110 4.0296 4.0296 8.9935 10.6615 10.6615 15.0705
k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev):
-3.8728 -1.4647 1.1768 3.2432 9.0145 12.6428 12.7225 14.1256
highest occupied, lowest unoccupied level (ev): 4.8281 7.9972
! total energy = -15.89918623 Ry
Harris-Foulkes estimate = -15.89918624 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 1 iterations
Using ACE for calculation of exact exchange
!! total energy = -15.89918635 Ry
Harris-Foulkes estimate = -15.89918635 Ry
est. exchange err (dexx) = 0.00000011 Ry
- averaged Fock potential = 1.80191290 Ry
+ Fock energy (ACE) = -0.90097367 Ry
EXX self-consistency reached
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -65.04
-0.00044212 -0.00000000 -0.00000000 -65.04 -0.00 -0.00
-0.00000000 -0.00044212 0.00000000 -0.00 -65.04 0.00
0.00000000 0.00000000 -0.00044212 0.00 0.00 -65.04
Writing output data file pwscf.save/
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.31s CPU 0.37s WALL ( 4 calls)
stress : 0.03s CPU 0.04s 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)
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 0.26s CPU 0.29s WALL ( 11 calls)
sum_band : 0.03s CPU 0.04s 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 : 0.25s CPU 0.28s WALL ( 110 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.15s CPU 0.19s WALL ( 341 calls)
g_psi : 0.00s CPU 0.00s WALL ( 221 calls)
cdiaghg : 0.07s CPU 0.06s WALL ( 281 calls)
Called by h_psi:
h_psi:pot : 0.15s CPU 0.18s WALL ( 341 calls)
h_psi:calbec : 0.00s CPU 0.01s WALL ( 341 calls)
vloc_psi : 0.14s CPU 0.16s WALL ( 341 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 341 calls)
General routines
calbec : 0.02s CPU 0.02s WALL ( 713 calls)
fft : 0.01s CPU 0.01s WALL ( 112 calls)
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
fftw : 0.14s CPU 0.17s WALL ( 5442 calls)
fftc : 0.22s CPU 0.25s WALL ( 5440 calls)
fftcw : 0.01s CPU 0.03s WALL ( 1040 calls)
Parallel routines
fft_scatt_xy : 0.04s CPU 0.06s WALL ( 12045 calls)
fft_scatt_yz : 0.18s CPU 0.17s WALL ( 12045 calls)
EXX routines
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
exxinit : 0.04s CPU 0.05s WALL ( 4 calls)
vexx : 0.29s CPU 0.34s WALL ( 40 calls)
matcalc : 0.01s CPU 0.01s WALL ( 362 calls)
aceupdate : 0.00s CPU 0.00s WALL ( 40 calls)
vexxace : 0.01s CPU 0.01s WALL ( 252 calls)
aceinit : 0.29s CPU 0.34s WALL ( 40 calls)
PWSCF : 0.76s CPU 0.90s WALL
This run was terminated on: 21:12: 1 25Aug2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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