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Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:39:52
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 relax-2.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS = 'DAMP-W' , ignored
Warning: card PRESS = 0.00 , ignored
Warning: card WMASS = 0.00700000 ignored
Warning: card / ignored
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
Atomic positions and unit cell read from directory:
./pwscf.save/
Atomic positions from file used, from input discarded
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 86 86 30 1039 1039 208
Max 88 88 31 1040 1040 209
Sum 349 349 121 4159 4159 833
Using Slab Decomposition
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
scf convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-04
force convergence thresh. = 1.0E-03
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.4877446 0.3146404 0.2058529 )
2 As tau( 2) = ( -0.4877446 -0.3146404 -0.2058529 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.41 MB
Estimated total dynamical RAM > 5.66 MB
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
total cpu time spent up to now is 0.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.48E-05, avg # of iterations = 4.2
total cpu time spent up to now is 0.4 secs
total energy = -25.48970069 Ry
estimated scf accuracy < 0.00981297 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.81E-05, avg # of iterations = 1.1
total cpu time spent up to now is 0.5 secs
total energy = -25.48965652 Ry
estimated scf accuracy < 0.00076567 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.66E-06, avg # of iterations = 2.9
total cpu time spent up to now is 0.6 secs
total energy = -25.48966881 Ry
estimated scf accuracy < 0.00000117 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-08, avg # of iterations = 4.1
total cpu time spent up to now is 0.7 secs
total energy = -25.48967061 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.38E-09, avg # of iterations = 1.5
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.3330 3.5436 7.1283 7.2503 8.0692 12.3283 12.5051 12.9529
15.0180
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.1338 0.3058 5.4267 8.2434 8.6498 10.0456 10.5549 13.5729
15.7386
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4307 -2.2124 5.7266 7.0427 7.2510 10.6613 11.5968 12.1669
17.3900
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.7530 1.9164 6.1853 6.4731 8.7634 10.7084 12.6841 13.5282
14.2393
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.1767 0.4939 5.2854 8.1312 9.0572 9.7869 10.2906 13.6592
15.8451
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.5925 0.5406 4.7714 5.3881 5.6730 12.4288 14.0367 14.2043
14.5901
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.6126 -1.6020 2.7692 3.8519 7.6402 11.5412 14.1472 15.9906
16.6091
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.1043 -0.6517 4.1457 5.4975 8.2349 10.4181 13.1741 14.1995
15.6791
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.6942 -1.8267 5.6789 6.7065 7.6268 10.4599 11.2483 12.4099
17.4496
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.7647 -1.3558 2.5940 3.8870 7.7662 11.3579 14.3610 15.7921
16.5341
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.2603 -0.2119 2.2973 4.7565 5.1041 11.9369 14.9778 15.4451
17.4025
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.1074 -0.6551 4.3284 5.2615 8.3480 10.3376 13.1397 14.4226
15.3878
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.7595 1.9658 6.1207 6.5175 8.7544 10.6797 12.7841 13.1910
14.3690
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.0321 -0.8284 4.2451 5.4376 8.3698 10.3482 13.2378 14.7313
15.1538
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.0128 -0.8774 4.2971 5.4207 8.3404 10.3872 13.2806 14.5629
15.3036
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.7544 1.9193 6.1835 6.5223 8.6878 10.7529 12.8418 13.2909
14.1569
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.1686 0.4671 5.2299 8.4103 8.8463 9.7844 10.3276 13.7370
15.7369
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6009 0.5749 4.7877 5.3773 5.6394 12.2893 14.0771 14.2366
14.7108
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.6736 -1.5205 2.7459 3.8845 7.5809 11.6098 14.0573 16.0358
16.4804
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.0823 -0.7163 4.2395 5.4751 8.1242 10.5427 13.2053 14.0820
15.7805
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6313 0.7310 4.4811 5.4755 5.7358 12.1918 14.0204 14.4397
14.5291
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.5300 -1.0083 7.2848 7.4380 9.0738 9.6928 9.9917 10.6823
17.8529
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-2.8087 -2.0727 3.2709 6.2554 6.7398 11.5250 12.7547 15.3634
16.7618
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.3491 0.0719 2.1301 4.9034 4.9445 11.7228 15.2306 15.4293
17.2957
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9393 -1.0983 2.6904 3.7708 7.6322 11.4180 13.9890 16.2154
16.3517
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-2.9418 -1.9019 3.2739 6.0380 6.9296 11.4502 12.6348 15.6290
17.0161
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-2.8840 -1.9684 3.2183 6.1005 6.9568 11.4255 12.6987 15.6347
16.9259
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.8927 -1.1767 2.7160 3.7556 7.6810 11.3553 14.0788 16.2091
16.4337
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.1032 -0.6703 4.3809 5.2417 8.2571 10.4346 13.1317 14.3422
15.4669
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.3117 -0.0500 2.2061 4.7134 5.1336 11.8375 14.9680 15.5666
17.3458
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.7499 -1.3794 2.5940 3.9034 7.7535 11.3651 14.3720 15.7917
16.5533
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.6270 -1.9295 5.6413 6.7601 7.6638 10.4422 11.3136 12.4072
17.4462
the Fermi energy is 9.3904 ev
! total energy = -25.48967063 Ry
estimated scf accuracy < 2.5E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.48967063 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 8.52839671 Ry
hartree contribution = 0.89833608 Ry
xc contribution = -6.42905944 Ry
ewald contribution = -28.48734398 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000742 0.00087236 0.00011397
atom 2 type 1 force = -0.00000742 -0.00087236 -0.00011397
Total force = 0.001244 Total SCF correction = 0.000024
BFGS Geometry Optimization
Energy error = 0.0E+00
Gradient error = 8.7E-04
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
End of BFGS Geometry Optimization
Final energy = -25.4896706283 Ry
Begin final coordinates
ATOMIC_POSITIONS (crystal)
As 0.2252493894 0.2789941497 0.2511121421
As -0.2252493894 -0.2789941497 -0.2511121421
End final coordinates
Writing output data file ./pwscf.save/
init_run : 0.04s CPU 0.07s WALL ( 1 calls)
electrons : 0.67s CPU 0.68s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.63s CPU 0.63s WALL ( 6 calls)
sum_band : 0.04s CPU 0.05s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 448 calls)
cegterg : 0.62s CPU 0.62s WALL ( 192 calls)
Called by *egterg:
cdiaghg : 0.32s CPU 0.32s WALL ( 772 calls)
h_psi : 0.22s CPU 0.22s WALL ( 836 calls)
g_psi : 0.00s CPU 0.00s WALL ( 612 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 836 calls)
vloc_psi : 0.20s CPU 0.20s WALL ( 836 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 836 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 964 calls)
fft : 0.01s CPU 0.02s WALL ( 20 calls)
ffts : 0.00s CPU 0.00s WALL ( 6 calls)
fftw : 0.19s CPU 0.20s WALL ( 11560 calls)
Parallel routines
PWSCF : 0.78s CPU 0.83s WALL
This run was terminated on: 13:39:53 2Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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