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Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:39:57
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 scf-dos-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
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
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) = ( 0.5772212 0.3354030 0.2377400 )
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
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 > 0.55 MB
Estimated total dynamical RAM > 2.21 MB
Message from routine read_rhog:
Conversion: Gamma charge to K charge
Plus vectors done
Search of minus vectors is going to take a while
The potential is recalculated from file :
./pwscf.save/charge-density
Starting wfcs are 8 randomized atomic wfcs + 1 random wfcs
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-09, avg # of iterations = 33.9
total cpu time spent up to now is 1.1 secs
End of band structure calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.1920 5.6800 6.8984 6.8985 8.9227 11.8156 12.3546 12.3547
16.9024
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.0990 1.3197 5.9948 6.5437 9.8539 11.4141 12.3840 14.1196
16.2164
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-3.4960 -1.6139 5.6127 6.7629 8.5104 11.5275 13.2248 14.4504
18.1451
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-5.5631 2.2924 5.8215 7.9911 9.2266 11.3003 13.2730 14.7435
15.6214
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.0990 1.3196 5.9947 6.5438 9.8540 11.4141 12.3839 14.1195
16.2165
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-4.6904 2.1651 4.1178 5.0680 8.1228 10.8136 14.4748 14.5562
17.5845
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-2.9240 -0.9092 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-3.8747 -0.5347 3.6325 7.3255 8.6043 12.8743 13.7158 13.9049
16.8117
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-3.4960 -1.6140 5.6127 6.7629 8.5105 11.5274 13.2248 14.4504
18.1451
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-3.1416 -0.6494 4.3883 4.4533 6.6068 10.3607 16.8448 18.4230
19.3544
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-3.8747 -0.5347 3.6325 7.3255 8.6043 12.8743 13.7158 13.9049
16.8117
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-5.5631 2.2923 5.8216 7.9912 9.2266 11.3003 13.2729 14.7434
15.6214
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-3.8747 -0.5347 3.6325 7.3255 8.6042 12.8743 13.7157 13.9049
16.8116
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6324 7.3255 8.6043 12.8742 13.7158 13.9048
16.8116
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-5.5631 2.2924 5.8215 7.9911 9.2266 11.3003 13.2730 14.7435
15.6214
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.0990 1.3197 5.9948 6.5437 9.8539 11.4141 12.3840 14.1196
16.2164
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-4.6904 2.1650 4.1179 5.0681 8.1228 10.8136 14.4748 14.5562
17.5845
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-2.9239 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6324 7.3255 8.6043 12.8743 13.7158 13.9048
16.8116
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-4.6904 2.1651 4.1178 5.0680 8.1228 10.8136 14.4748 14.5562
17.5845
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-4.9926 1.6288 6.7785 6.7787 7.8803 10.6526 10.6527 13.0173
17.5979
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-3.9437 0.9068 2.8660 5.5764 8.0573 12.5155 12.8169 15.1824
18.1883
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-3.1415 -0.6495 4.3883 4.4533 6.6068 10.3607 16.8447 18.4230
19.3543
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-2.9239 -0.9094 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-3.9436 0.9067 2.8660 5.5764 8.0574 12.5155 12.8168 15.1824
18.1883
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-3.9437 0.9068 2.8660 5.5764 8.0572 12.5155 12.8169 15.1824
18.1883
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-2.9240 -0.9092 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-3.8747 -0.5346 3.6325 7.3255 8.6042 12.8743 13.7157 13.9048
16.8116
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-3.1415 -0.6496 4.3884 4.4534 6.6068 10.3608 16.8447 18.4231
19.3543
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-2.9240 -0.9093 2.8967 4.8346 8.8610 12.2127 13.7272 16.4487
18.1813
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-3.4961 -1.6139 5.6127 6.7629 8.5104 11.5275 13.2248 14.4504
18.1451
the Fermi energy is 10.1073 ev
(compare with: 10.1893 eV, computed in scf)
Writing output data file ./pwscf.save/
init_run : 0.03s CPU 0.06s WALL ( 1 calls)
electrons : 0.94s CPU 1.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.94s CPU 1.01s WALL ( 1 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 32 calls)
cegterg : 0.91s CPU 0.98s WALL ( 68 calls)
Called by *egterg:
cdiaghg : 0.46s CPU 0.49s WALL ( 1116 calls)
h_psi : 0.29s CPU 0.32s WALL ( 1184 calls)
g_psi : 0.00s CPU 0.00s WALL ( 1084 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.02s WALL ( 1184 calls)
vloc_psi : 0.27s CPU 0.29s WALL ( 1184 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 1184 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 1184 calls)
fft : 0.00s CPU 0.03s WALL ( 3 calls)
fftw : 0.23s CPU 0.24s WALL ( 14314 calls)
davcio : 0.00s CPU 0.00s WALL ( 64 calls)
Parallel routines
PWSCF : 1.02s CPU 1.12s WALL
This run was terminated on: 13:39:58 2Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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