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Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:38: 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);
"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 vc-md2.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
File ./pwscf.md deleted, as requested
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.= 0.0E+00
force convergence thresh. = 0.0E+00
press convergence thresh. = 0.0E+00
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 10
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)
cell mass = 0.00700 AMU/(a.u.)^2
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 > 1.48 MB
Estimated total dynamical RAM > 5.93 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 = 5.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.46E-04, avg # of iterations = 4.2
total cpu time spent up to now is 0.4 secs
total energy = -25.43994367 Ry
estimated scf accuracy < 0.01556102 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.5 secs
total energy = -25.44013514 Ry
estimated scf accuracy < 0.00087564 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.76E-06, avg # of iterations = 2.7
total cpu time spent up to now is 0.6 secs
total energy = -25.44016366 Ry
estimated scf accuracy < 0.00000568 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.68E-08, avg # of iterations = 3.7
total cpu time spent up to now is 0.7 secs
total energy = -25.44016730 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.42E-09, avg # of iterations = 2.2
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):
-6.9958 4.5200 5.9669 5.9669 8.4358 11.0404 11.7603 11.7604
16.5648
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.9248 0.3919 5.3513 5.6503 9.2996 10.5306 11.7008 13.5632
15.7168
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-4.3488 -2.4702 4.7885 6.1555 7.8797 10.8150 12.5851 13.8263
17.7263
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-6.3693 1.3045 4.9862 7.1723 8.5436 10.8049 12.4704 13.9616
15.3511
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.9248 0.3919 5.3513 5.6503 9.2996 10.5306 11.7008 13.5633
15.7172
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.5426 1.1267 3.5659 4.2979 7.5161 10.4216 13.7077 13.7749
16.9048
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-3.8392 -1.8098 2.3272 4.2468 8.0541 11.6204 13.3234 15.7204
17.3492
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.7123 -1.4720 3.0018 6.6928 7.7779 12.3035 13.0676 13.4305
16.0964
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-4.3488 -2.4702 4.7885 6.1555 7.8797 10.8150 12.5851 13.8263
17.7262
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-3.8392 -1.8098 2.3272 4.2468 8.0541 11.6204 13.3234 15.7204
17.3492
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.0540 -1.5060 3.7086 3.7299 6.0244 10.0592 15.9115 17.7153
18.4778
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.7123 -1.4720 3.0017 6.6928 7.7779 12.3035 13.0676 13.4305
16.0965
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.3693 1.3045 4.9862 7.1723 8.5436 10.8049 12.4704 13.9615
15.3510
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.7123 -1.4720 3.0018 6.6928 7.7779 12.3035 13.0676 13.4305
16.0964
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.7123 -1.4720 3.0017 6.6928 7.7779 12.3035 13.0676 13.4305
16.0965
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-6.3693 1.3045 4.9862 7.1723 8.5436 10.8049 12.4704 13.9615
15.3511
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.9248 0.3919 5.3513 5.6503 9.2996 10.5306 11.7008 13.5633
15.7171
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-5.5426 1.1267 3.5659 4.2979 7.5161 10.4216 13.7077 13.7749
16.9048
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-3.8392 -1.8098 2.3272 4.2468 8.0541 11.6204 13.3234 15.7204
17.3492
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.7123 -1.4720 3.0017 6.6928 7.7779 12.3035 13.0676 13.4305
16.0966
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.5426 1.1267 3.5659 4.2979 7.5161 10.4216 13.7077 13.7749
16.9048
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.8584 0.8364 5.8842 5.8842 7.4111 10.0629 10.0629 12.1195
17.3945
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.8491 -0.0495 2.4338 4.7833 7.5090 11.6829 12.0645 14.4761
17.7702
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.0540 -1.5060 3.7086 3.7299 6.0244 10.0592 15.9115 17.7153
18.4779
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-3.8392 -1.8098 2.3272 4.2468 8.0541 11.6204 13.3234 15.7204
17.3492
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.8491 -0.0495 2.4338 4.7833 7.5090 11.6829 12.0645 14.4761
17.7703
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.8491 -0.0495 2.4338 4.7833 7.5090 11.6829 12.0645 14.4761
17.7709
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-3.8392 -1.8098 2.3272 4.2468 8.0541 11.6204 13.3234 15.7204
17.3492
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.7123 -1.4720 3.0017 6.6928 7.7779 12.3035 13.0676 13.4305
16.0965
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.0540 -1.5060 3.7086 3.7299 6.0244 10.0592 15.9115 17.7153
18.4778
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-3.8392 -1.8098 2.3272 4.2468 8.0541 11.6204 13.3234 15.7204
17.3492
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-4.3488 -2.4702 4.7885 6.1555 7.8797 10.8150 12.5851 13.8263
17.7263
the Fermi energy is 9.6633 ev
! total energy = -25.44016736 Ry
estimated scf accuracy < 4.1E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.44016736 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.10321967 -0.05997643 -0.04251452
atom 2 type 1 force = 0.10321967 0.05997643 0.04251452
Total force = 0.179215 Total SCF correction = 0.000005
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.50
0.00123475 -0.00028468 -0.00020179 181.64 -41.88 -29.68
-0.00028468 0.00155924 -0.00011723 -41.88 229.37 -17.24
-0.00020179 -0.00011723 0.00164154 -29.68 -17.24 241.48
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
File pwscf.e deleted, as requested
File pwscf.eal deleted, as requested
File pwscf.ave deleted, as requested
File pwscf.p deleted, as requested
File pwscf.avec deleted, as requested
File pwscf.tv deleted, as requested
new lattice vectors (alat unit) :
0.979263588 -0.002727690 -0.001933490
0.482536754 0.852128295 -0.001933266
0.482536712 0.280385270 0.804680337
new unit-cell volume = 232.0691 (a.u.)^3
new positions in cryst coord
As 0.288384553 0.288384600 0.288384494
As -0.288384553 -0.288384600 -0.288384494
new positions in cart coord (alat unit)
As 0.560716766 0.325812819 0.230942219
As -0.560716766 -0.325812819 -0.230942219
Ekin = 0.00000000 Ry T = 0.0 K Etot = -24.60617005
new unit-cell volume = 232.06912 a.u.^3 ( 34.38910 Ang^3 )
density = 7.23336 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.979263588 -0.002727690 -0.001933490
0.482536754 0.852128295 -0.001933266
0.482536712 0.280385270 0.804680337
ATOMIC_POSITIONS (crystal)
As 0.2883845526 0.2883846004 0.2883844943
As -0.2883845526 -0.2883846004 -0.2883844943
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.42686, renormalised to 10.00000
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.7
total cpu time spent up to now is 1.0 secs
total energy = -25.42254063 Ry
estimated scf accuracy < 0.00179850 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.80E-05, avg # of iterations = 2.8
total cpu time spent up to now is 1.2 secs
total energy = -25.42517218 Ry
estimated scf accuracy < 0.00096564 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.66E-06, avg # of iterations = 1.1
total cpu time spent up to now is 1.2 secs
total energy = -25.42514083 Ry
estimated scf accuracy < 0.00020572 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.06E-06, avg # of iterations = 1.1
total cpu time spent up to now is 1.3 secs
total energy = -25.42512793 Ry
estimated scf accuracy < 0.00004007 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.01E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.4 secs
total energy = -25.42513546 Ry
estimated scf accuracy < 0.00000075 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.49E-09, avg # of iterations = 2.5
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.1280 0.0744 0.0527 ( 531 PWs) bands (ev):
-6.6367 5.5051 6.7239 6.7239 9.4278 12.0071 12.6614 12.6614
17.2967
k = 0.1286 0.0747 0.3629 ( 522 PWs) bands (ev):
-5.4987 1.0569 6.0203 6.4479 10.2522 11.4589 12.4138 14.5981
16.6366
k = 0.1267 0.0736-0.5677 ( 520 PWs) bands (ev):
-3.8395 -1.9401 5.5135 6.8119 8.6763 11.8380 13.2936 14.7678
18.8229
k = 0.1273 0.0740-0.2575 ( 525 PWs) bands (ev):
-5.9924 2.1072 5.6812 8.0026 9.2884 11.8004 13.4875 14.9497
16.2973
k = 0.1286 0.3672-0.0497 ( 522 PWs) bands (ev):
-5.4987 1.0569 6.0203 6.4479 10.2522 11.4589 12.4138 14.5981
16.6368
k = 0.1292 0.3675 0.2605 ( 519 PWs) bands (ev):
-5.0661 1.9290 4.1044 4.9082 8.1217 11.2890 14.7598 14.8732
17.7931
k = 0.1273 0.3664-0.6701 ( 510 PWs) bands (ev):
-3.2398 -1.1984 2.7935 4.7676 8.8004 12.5740 14.1896 16.8466
18.4534
k = 0.1280 0.3668-0.3599 ( 521 PWs) bands (ev):
-4.2443 -0.8143 3.5835 7.2970 8.5969 13.2106 14.1757 14.3180
17.0481
k = 0.1267-0.5113 0.2575 ( 520 PWs) bands (ev):
-3.8395 -1.9401 5.5135 6.8119 8.6763 11.8380 13.2936 14.7678
18.8229
k = 0.1273-0.5109 0.5677 ( 510 PWs) bands (ev):
-3.2398 -1.1984 2.7935 4.7676 8.8004 12.5740 14.1896 16.8466
18.4534
k = 0.1255-0.5120-0.3629 ( 510 PWs) bands (ev):
-3.4965 -0.8312 4.2046 4.2942 6.6034 10.8966 16.9758 18.8835
19.6701
k = 0.1261-0.5116-0.0527 ( 521 PWs) bands (ev):
-4.2443 -0.8143 3.5835 7.2970 8.5969 13.2106 14.1757 14.3180
17.0481
k = 0.1273-0.2185 0.1551 ( 525 PWs) bands (ev):
-5.9924 2.1072 5.6812 8.0026 9.2884 11.8004 13.4875 14.9497
16.2973
k = 0.1280-0.2181 0.4653 ( 521 PWs) bands (ev):
-4.2443 -0.8143 3.5835 7.2970 8.5969 13.2106 14.1757 14.3180
17.0481
k = 0.1261-0.2192-0.4653 ( 521 PWs) bands (ev):
-4.2443 -0.8143 3.5835 7.2970 8.5969 13.2106 14.1757 14.3180
17.0481
k = 0.1267-0.2188-0.1551 ( 525 PWs) bands (ev):
-5.9924 2.1072 5.6812 8.0026 9.2884 11.8005 13.4875 14.9497
16.2973
k = 0.3826-0.0701-0.0497 ( 522 PWs) bands (ev):
-5.4987 1.0569 6.0203 6.4479 10.2522 11.4589 12.4138 14.5981
16.6367
k = 0.3833-0.0697 0.2605 ( 519 PWs) bands (ev):
-5.0661 1.9290 4.1044 4.9082 8.1217 11.2890 14.7598 14.8732
17.7931
k = 0.3814-0.0708-0.6701 ( 510 PWs) bands (ev):
-3.2398 -1.1984 2.7935 4.7676 8.8004 12.5740 14.1896 16.8466
18.4534
k = 0.3820-0.0705-0.3599 ( 521 PWs) bands (ev):
-4.2443 -0.8143 3.5835 7.2970 8.5969 13.2106 14.1757 14.3180
17.0481
k = 0.3833 0.2227-0.1521 ( 519 PWs) bands (ev):
-5.0661 1.9290 4.1044 4.9082 8.1217 11.2890 14.7598 14.8732
17.7931
k = 0.3839 0.2231 0.1581 ( 522 PWs) bands (ev):
-5.3531 1.3108 6.6329 6.6329 8.4943 10.7702 10.7702 12.9973
18.4445
k = 0.3820 0.2220-0.7725 ( 520 PWs) bands (ev):
-4.2577 0.5258 2.8787 5.4503 8.2018 12.7717 12.8740 15.6033
18.6690
k = 0.3826 0.2223-0.4623 ( 510 PWs) bands (ev):
-3.4965 -0.8312 4.2046 4.2942 6.6033 10.8966 16.9758 18.8835
19.6701
k = 0.3814-0.6557 0.1551 ( 510 PWs) bands (ev):
-3.2398 -1.1984 2.7935 4.7676 8.8004 12.5740 14.1896 16.8466
18.4534
k = 0.3820-0.6554 0.4653 ( 520 PWs) bands (ev):
-4.2577 0.5258 2.8787 5.4503 8.2018 12.7717 12.8740 15.6033
18.6690
k = 0.3802-0.6564-0.4653 ( 520 PWs) bands (ev):
-4.2577 0.5258 2.8787 5.4503 8.2018 12.7717 12.8740 15.6032
18.6690
k = 0.3808-0.6561-0.1551 ( 510 PWs) bands (ev):
-3.2398 -1.1984 2.7935 4.7676 8.8004 12.5740 14.1896 16.8466
18.4533
k = 0.3820-0.3629 0.0527 ( 521 PWs) bands (ev):
-4.2443 -0.8143 3.5835 7.2970 8.5969 13.2106 14.1757 14.3180
17.0481
k = 0.3826-0.3626 0.3629 ( 510 PWs) bands (ev):
-3.4965 -0.8312 4.2046 4.2942 6.6033 10.8966 16.9758 18.8835
19.6701
k = 0.3808-0.3636-0.5677 ( 510 PWs) bands (ev):
-3.2398 -1.1984 2.7935 4.7676 8.8004 12.5740 14.1896 16.8466
18.4534
k = 0.3814-0.3633-0.2575 ( 520 PWs) bands (ev):
-3.8395 -1.9401 5.5135 6.8119 8.6763 11.8380 13.2936 14.7678
18.8229
the Fermi energy is 10.5131 ev
! total energy = -25.42513559 Ry
estimated scf accuracy < 0.00000010 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.42513559 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.11169675 -0.06490176 -0.04600418
atom 2 type 1 force = 0.11169675 0.06490176 0.04600418
Total force = 0.193932 Total SCF correction = 0.000202
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 300.01
0.00173913 -0.00035070 -0.00024858 255.83 -51.59 -36.57
-0.00035070 0.00213889 -0.00014445 -51.59 314.64 -21.25
-0.00024858 -0.00014445 0.00224030 -36.57 -21.25 329.56
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
0.932283059 -0.010860244 -0.007698000
0.452207676 0.815338658 -0.007697625
0.452207632 0.262762152 0.771875955
new unit-cell volume = 204.7703 (a.u.)^3
new positions in cryst coord
As 0.283816313 0.283816520 0.283816253
As -0.283816313 -0.283816520 -0.283816253
new positions in cart coord (alat unit)
As 0.521285026 0.302900436 0.214701411
As -0.521285026 -0.302900436 -0.214701411
Ekin = 0.03043709 Ry T = 1067.9 K Etot = -24.60591161
new unit-cell volume = 204.77028 a.u.^3 ( 30.34382 Ang^3 )
density = 8.19767 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.932283059 -0.010860244 -0.007698000
0.452207676 0.815338658 -0.007697625
0.452207632 0.262762152 0.771875955
ATOMIC_POSITIONS (crystal)
As 0.2838163133 0.2838165200 0.2838162535
As -0.2838163133 -0.2838165200 -0.2838162535
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.66691, renormalised to 10.00000
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.4
total cpu time spent up to now is 1.8 secs
total energy = -25.36417444 Ry
estimated scf accuracy < 0.00988839 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.89E-05, avg # of iterations = 2.4
total cpu time spent up to now is 1.9 secs
total energy = -25.37495598 Ry
estimated scf accuracy < 0.00336240 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.36E-05, avg # of iterations = 1.1
total cpu time spent up to now is 2.0 secs
total energy = -25.37490461 Ry
estimated scf accuracy < 0.00058827 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.88E-06, avg # of iterations = 2.2
total cpu time spent up to now is 2.1 secs
total energy = -25.37493165 Ry
estimated scf accuracy < 0.00005232 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.23E-07, avg # of iterations = 2.1
total cpu time spent up to now is 2.2 secs
total energy = -25.37494374 Ry
estimated scf accuracy < 0.00000256 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.56E-08, avg # of iterations = 1.8
total cpu time spent up to now is 2.2 secs
total energy = -25.37494383 Ry
estimated scf accuracy < 0.00000040 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.98E-09, avg # of iterations = 2.5
total cpu time spent up to now is 2.3 secs
End of self-consistent calculation
k = 0.1355 0.0787 0.0558 ( 531 PWs) bands (ev):
-5.7522 7.8325 8.5861 8.5861 11.9274 14.4492 14.8750 14.8750
18.9877
k = 0.1381 0.0803 0.3776 ( 522 PWs) bands (ev):
-4.4520 2.6116 7.7413 8.4910 12.4606 13.8075 14.0213 17.0339
18.9832
k = 0.1301 0.0756-0.5878 ( 520 PWs) bands (ev):
-2.6093 -0.6678 7.3471 8.4659 10.5611 14.3983 14.9527 17.1983
21.5198
k = 0.1328 0.0772-0.2660 ( 525 PWs) bands (ev):
-5.0749 4.0429 7.3975 9.9334 11.2199 14.2872 15.9976 17.3203
18.6776
k = 0.1381 0.3829-0.0493 ( 522 PWs) bands (ev):
-4.4520 2.6116 7.7413 8.4910 12.4606 13.8075 14.0213 17.0339
18.9827
k = 0.1408 0.3844 0.2725 ( 519 PWs) bands (ev):
-3.8810 3.8718 5.5010 6.3818 9.5192 13.3523 17.1238 17.6956
19.8875
k = 0.1328 0.3797-0.6929 ( 510 PWs) bands (ev):
-1.7313 0.2570 3.9252 6.0688 10.6619 14.7783 16.2280 19.6600
21.1934
k = 0.1355 0.3813-0.3711 ( 521 PWs) bands (ev):
-3.1145 0.7698 5.0749 8.7018 10.7177 15.3229 16.4723 16.9485
19.3885
k = 0.1301-0.5296 0.2660 ( 520 PWs) bands (ev):
-2.6093 -0.6678 7.3471 8.4659 10.5611 14.3982 14.9527 17.1983
21.5198
k = 0.1328-0.5280 0.5878 ( 510 PWs) bands (ev):
-1.7313 0.2570 3.9252 6.0688 10.6619 14.7783 16.2280 19.6600
21.1934
k = 0.1248-0.5327-0.3776 ( 510 PWs) bands (ev):
-2.1294 0.8629 5.3177 5.7170 8.0215 12.9689 19.5345 21.5407
22.6460
k = 0.1274-0.5311-0.0558 ( 521 PWs) bands (ev):
-3.1146 0.7698 5.0749 8.7018 10.7177 15.3229 16.4723 16.9485
19.3885
k = 0.1328-0.2254 0.1609 ( 525 PWs) bands (ev):
-5.0749 4.0429 7.3975 9.9334 11.2199 14.2872 15.9976 17.3203
18.6776
k = 0.1355-0.2239 0.4827 ( 521 PWs) bands (ev):
-3.1145 0.7698 5.0749 8.7018 10.7177 15.3229 16.4723 16.9485
19.3885
k = 0.1274-0.2285-0.4827 ( 521 PWs) bands (ev):
-3.1146 0.7698 5.0749 8.7018 10.7177 15.3229 16.4723 16.9485
19.3885
k = 0.1301-0.2270-0.1609 ( 525 PWs) bands (ev):
-5.0749 4.0429 7.3975 9.9334 11.2199 14.2872 15.9976 17.3203
18.6776
k = 0.4010-0.0696-0.0493 ( 522 PWs) bands (ev):
-4.4520 2.6116 7.7413 8.4910 12.4606 13.8075 14.0213 17.0339
18.9829
k = 0.4037-0.0680 0.2725 ( 519 PWs) bands (ev):
-3.8810 3.8717 5.5010 6.3818 9.5192 13.3523 17.1238 17.6956
19.8875
k = 0.3957-0.0727-0.6929 ( 510 PWs) bands (ev):
-1.7313 0.2570 3.9252 6.0688 10.6619 14.7782 16.2280 19.6600
21.1934
k = 0.3983-0.0711-0.3711 ( 521 PWs) bands (ev):
-3.1146 0.7698 5.0749 8.7018 10.7177 15.3229 16.4723 16.9485
19.3885
k = 0.4037 0.2346-0.1544 ( 519 PWs) bands (ev):
-3.8810 3.8717 5.5010 6.3818 9.5192 13.3523 17.1238 17.6956
19.8875
k = 0.4064 0.2361 0.1674 ( 522 PWs) bands (ev):
-4.0635 2.4498 8.4742 8.4743 11.0462 12.4200 12.4200 15.0008
21.1246
k = 0.3983 0.2315-0.7980 ( 520 PWs) bands (ev):
-2.7177 1.7915 4.0290 7.0842 9.8116 14.7723 15.3908 18.3770
20.8048
k = 0.4010 0.2330-0.4762 ( 510 PWs) bands (ev):
-2.1294 0.8628 5.3178 5.7169 8.0215 12.9689 19.5345 21.5407
22.6460
k = 0.3957-0.6779 0.1609 ( 510 PWs) bands (ev):
-1.7313 0.2570 3.9252 6.0688 10.6619 14.7782 16.2280 19.6600
21.1934
k = 0.3983-0.6763 0.4827 ( 520 PWs) bands (ev):
-2.7177 1.7915 4.0290 7.0842 9.8116 14.7723 15.3908 18.3770
20.8048
k = 0.3903-0.6810-0.4827 ( 520 PWs) bands (ev):
-2.7177 1.7915 4.0290 7.0842 9.8116 14.7723 15.3908 18.3770
20.8048
k = 0.3930-0.6794-0.1609 ( 510 PWs) bands (ev):
-1.7313 0.2570 3.9252 6.0688 10.6619 14.7783 16.2280 19.6600
21.1934
k = 0.3983-0.3737 0.0558 ( 521 PWs) bands (ev):
-3.1146 0.7698 5.0749 8.7018 10.7177 15.3229 16.4723 16.9485
19.3885
k = 0.4010-0.3722 0.3776 ( 510 PWs) bands (ev):
-2.1294 0.8628 5.3178 5.7169 8.0215 12.9689 19.5345 21.5407
22.6460
k = 0.3930-0.3768-0.5878 ( 510 PWs) bands (ev):
-1.7313 0.2570 3.9252 6.0688 10.6619 14.7783 16.2280 19.6600
21.1934
k = 0.3957-0.3753-0.2660 ( 520 PWs) bands (ev):
-2.6093 -0.6678 7.3471 8.4659 10.5611 14.3983 14.9527 17.1983
21.5198
the Fermi energy is 12.4541 ev
! total energy = -25.37494393 Ry
estimated scf accuracy < 9.7E-09 Ry
smearing contrib. (-TS) = -0.00016268 Ry
internal energy E=F+TS = -25.37478125 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.13000080 -0.07554023 -0.05354511
atom 2 type 1 force = 0.13000080 0.07554023 0.05354511
Total force = 0.225715 Total SCF correction = 0.000075
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 521.01
0.00311588 -0.00049733 -0.00035253 458.36 -73.16 -51.86
-0.00049733 0.00368280 -0.00020480 -73.16 541.76 -30.13
-0.00035253 -0.00020480 0.00382658 -51.86 -30.13 562.91
Entering Dynamics; it = 3 time = 0.01451 pico-seconds
new lattice vectors (alat unit) :
0.879369694 -0.027198784 -0.019279272
0.411811500 0.777457889 -0.019278052
0.411811289 0.239289917 0.739968335
new unit-cell volume = 180.0917 (a.u.)^3
new positions in cryst coord
As 0.275029254 0.275029511 0.275029009
As -0.275029254 -0.275029511 -0.275029009
new positions in cart coord (alat unit)
As 0.468372757 0.272155070 0.192908361
As -0.468372757 -0.272155070 -0.192908361
Ekin = 0.07431941 Ry T = 1837.7 K Etot = -24.60462449
new unit-cell volume = 180.09173 a.u.^3 ( 26.68684 Ang^3 )
density = 9.32103 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.879369694 -0.027198784 -0.019279272
0.411811500 0.777457889 -0.019278052
0.411811289 0.239289917 0.739968335
ATOMIC_POSITIONS (crystal)
As 0.2750292537 0.2750295105 0.2750290095
As -0.2750292537 -0.2750295105 -0.2750290095
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 8.62972, renormalised to 10.00000
total cpu time spent up to now is 2.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.4
total cpu time spent up to now is 2.7 secs
total energy = -25.30247581 Ry
estimated scf accuracy < 0.00875765 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.76E-05, avg # of iterations = 2.1
total cpu time spent up to now is 2.8 secs
total energy = -25.30992388 Ry
estimated scf accuracy < 0.00206940 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 1.1
total cpu time spent up to now is 2.9 secs
total energy = -25.30985202 Ry
estimated scf accuracy < 0.00035275 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.53E-06, avg # of iterations = 2.8
total cpu time spent up to now is 3.0 secs
total energy = -25.30991598 Ry
estimated scf accuracy < 0.00000756 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.56E-08, avg # of iterations = 2.2
total cpu time spent up to now is 3.1 secs
total energy = -25.30991654 Ry
estimated scf accuracy < 0.00000096 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.62E-09, avg # of iterations = 2.5
total cpu time spent up to now is 3.2 secs
End of self-consistent calculation
k = 0.1461 0.0849 0.0602 ( 531 PWs) bands (ev):
-4.6706 10.5371 10.7205 10.7206 14.7851 17.5529 17.5529 17.6050
20.5625
k = 0.1535 0.0892 0.3925 ( 522 PWs) bands (ev):
-3.1760 4.2497 10.0960 11.2190 14.7093 15.3582 16.6573 19.6024
20.7617
k = 0.1313 0.0763-0.6045 ( 520 PWs) bands (ev):
-1.1877 0.7884 9.6631 10.6480 12.4856 16.6337 17.6001 20.4443
24.8589
k = 0.1387 0.0806-0.2722 ( 525 PWs) bands (ev):
-3.9877 6.2778 9.3994 11.8950 13.6708 17.6203 18.9895 19.9673
21.4717
k = 0.1535 0.3999-0.0458 ( 522 PWs) bands (ev):
-3.1760 4.2497 10.0960 11.2190 14.7093 15.3582 16.6573 19.6024
20.7617
k = 0.1609 0.4042 0.2865 ( 519 PWs) bands (ev):
-2.3933 6.1085 7.4445 7.9808 10.8063 15.8461 19.6993 20.7005
21.8426
k = 0.1387 0.3913-0.7105 ( 510 PWs) bands (ev):
0.2144 1.8482 5.2034 7.6906 12.9181 16.9834 18.4304 23.1988
24.3462
k = 0.1461 0.3956-0.3782 ( 521 PWs) bands (ev):
-1.8045 2.5581 7.0642 10.1431 13.5340 17.5685 19.2268 20.0853
21.9670
k = 0.1313-0.5451 0.2722 ( 520 PWs) bands (ev):
-1.1877 0.7884 9.6631 10.6480 12.4856 16.6337 17.6001 20.4443
24.8589
k = 0.1387-0.5408 0.6045 ( 510 PWs) bands (ev):
0.2144 1.8482 5.2034 7.6906 12.9181 16.9834 18.4304 23.1988
24.3462
k = 0.1164-0.5537-0.3925 ( 510 PWs) bands (ev):
-0.5062 3.1555 6.3665 7.2908 9.5799 15.7256 22.3624 24.0977
26.0194
k = 0.1238-0.5494-0.0602 ( 521 PWs) bands (ev):
-1.8045 2.5581 7.0642 10.1431 13.5340 17.5686 19.2268 20.0853
21.9670
k = 0.1387-0.2301 0.1662 ( 525 PWs) bands (ev):
-3.9877 6.2778 9.3994 11.8950 13.6708 17.6203 18.9895 19.9673
21.4717
k = 0.1461-0.2258 0.4985 ( 521 PWs) bands (ev):
-1.8045 2.5581 7.0642 10.1431 13.5339 17.5685 19.2268 20.0853
21.9670
k = 0.1238-0.2387-0.4985 ( 521 PWs) bands (ev):
-1.8045 2.5581 7.0642 10.1431 13.5340 17.5686 19.2268 20.0854
21.9670
k = 0.1313-0.2344-0.1662 ( 525 PWs) bands (ev):
-3.9877 6.2778 9.3995 11.8950 13.6707 17.6203 18.9895 19.9673
21.4717
k = 0.4234-0.0646-0.0458 ( 522 PWs) bands (ev):
-3.1760 4.2497 10.0961 11.2190 14.7093 15.3582 16.6574 19.6024
20.7617
k = 0.4309-0.0603 0.2865 ( 519 PWs) bands (ev):
-2.3933 6.1085 7.4446 7.9807 10.8063 15.8461 19.6993 20.7005
21.8426
k = 0.4086-0.0733-0.7105 ( 510 PWs) bands (ev):
0.2144 1.8482 5.2034 7.6906 12.9181 16.9834 18.4304 23.1988
24.3462
k = 0.4160-0.0690-0.3782 ( 521 PWs) bands (ev):
-1.8045 2.5581 7.0642 10.1431 13.5340 17.5685 19.2268 20.0854
21.9670
k = 0.4309 0.2504-0.1518 ( 519 PWs) bands (ev):
-2.3933 6.1085 7.4445 7.9808 10.8063 15.8461 19.6993 20.7005
21.8426
k = 0.4383 0.2547 0.1805 ( 522 PWs) bands (ev):
-2.3379 3.8456 10.6084 10.6085 13.7241 14.0101 14.0101 16.7424
24.5875
k = 0.4160 0.2417-0.8165 ( 520 PWs) bands (ev):
-0.5170 2.9296 5.4991 8.9529 11.3654 16.6429 18.2075 21.6881
23.1743
k = 0.4234 0.2460-0.4841 ( 510 PWs) bands (ev):
-0.5062 3.1555 6.3666 7.2908 9.5798 15.7256 22.3624 24.0977
26.0194
k = 0.4086-0.6947 0.1662 ( 510 PWs) bands (ev):
0.2144 1.8482 5.2034 7.6906 12.9181 16.9834 18.4304 23.1988
24.3462
k = 0.4160-0.6903 0.4985 ( 520 PWs) bands (ev):
-0.5170 2.9296 5.4991 8.9529 11.3654 16.6429 18.2075 21.6881
23.1743
k = 0.3938-0.7033-0.4985 ( 520 PWs) bands (ev):
-0.5170 2.9296 5.4991 8.9529 11.3655 16.6429 18.2075 21.6880
23.1743
k = 0.4012-0.6990-0.1662 ( 510 PWs) bands (ev):
0.2144 1.8482 5.2034 7.6906 12.9181 16.9835 18.4304 23.1988
24.3461
k = 0.4160-0.3796 0.0602 ( 521 PWs) bands (ev):
-1.8045 2.5581 7.0642 10.1431 13.5340 17.5685 19.2268 20.0854
21.9670
k = 0.4234-0.3753 0.3925 ( 510 PWs) bands (ev):
-0.5062 3.1555 6.3665 7.2908 9.5798 15.7256 22.3623 24.0977
26.0194
k = 0.4012-0.3883-0.6045 ( 510 PWs) bands (ev):
0.2144 1.8482 5.2034 7.6906 12.9181 16.9835 18.4304 23.1988
24.3462
k = 0.4086-0.3840-0.2722 ( 520 PWs) bands (ev):
-1.1877 0.7884 9.6632 10.6480 12.4856 16.6337 17.6002 20.4443
24.8589
the Fermi energy is 14.7234 ev
! total energy = -25.30991678 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = -0.00010333 Ry
internal energy E=F+TS = -25.30981345 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.10654159 -0.06190335 -0.04387809
atom 2 type 1 force = 0.10654159 0.06190335 0.04387809
Total force = 0.184978 Total SCF correction = 0.000115
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 821.90
0.00534106 -0.00028743 -0.00020380 785.70 -42.28 -29.98
-0.00028743 0.00566870 -0.00011825 -42.28 833.90 -17.40
-0.00020380 -0.00011825 0.00575179 -29.98 -17.40 846.12
Entering Dynamics; it = 4 time = 0.02177 pico-seconds
new lattice vectors (alat unit) :
0.869570625 -0.045818682 -0.032478683
0.390782404 0.778163838 -0.032473634
0.390781148 0.227073395 0.745005393
new unit-cell volume = 183.0957 (a.u.)^3
new positions in cryst coord
As 0.261876874 0.261877595 0.261876856
As -0.261876874 -0.261877595 -0.261876856
new positions in cart coord (alat unit)
As 0.432394131 0.251250088 0.178090137
As -0.432394131 -0.251250088 -0.178090137
Ekin = 0.09818454 Ry T = 2373.5 K Etot = -24.59961289
new unit-cell volume = 183.09572 a.u.^3 ( 27.13199 Ang^3 )
density = 9.16810 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.869570625 -0.045818682 -0.032478683
0.390782404 0.778163838 -0.032473634
0.390781148 0.227073395 0.745005393
ATOMIC_POSITIONS (crystal)
As 0.2618768735 0.2618775954 0.2618768559
As -0.2618768735 -0.2618775954 -0.2618768559
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.16406, renormalised to 10.00000
total cpu time spent up to now is 3.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.6
total cpu time spent up to now is 3.5 secs
total energy = -25.35561821 Ry
estimated scf accuracy < 0.00180997 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.81E-05, avg # of iterations = 1.2
total cpu time spent up to now is 3.6 secs
total energy = -25.35580592 Ry
estimated scf accuracy < 0.00010448 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-06, avg # of iterations = 1.8
total cpu time spent up to now is 3.7 secs
total energy = -25.35581746 Ry
estimated scf accuracy < 0.00000306 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.06E-08, avg # of iterations = 3.5
total cpu time spent up to now is 3.8 secs
End of self-consistent calculation
k = 0.1507 0.0876 0.0621 ( 531 PWs) bands (ev):
-4.5509 10.2565 10.5084 10.5084 14.1909 17.7448 17.7449 18.0146
19.4437
k = 0.1633 0.0949 0.3888 ( 522 PWs) bands (ev):
-3.0309 3.9065 10.5081 11.9992 13.8488 14.1076 16.0814 19.4575
20.3159
k = 0.1255 0.0729-0.5914 ( 520 PWs) bands (ev):
-1.1568 0.7088 9.9353 10.9846 11.7685 15.7894 17.7015 20.4023
24.4712
k = 0.1381 0.0802-0.2647 ( 525 PWs) bands (ev):
-3.9318 6.1539 9.3000 11.3988 13.6662 17.7165 19.0879 19.6163
20.7005
k = 0.1633 0.3983-0.0392 ( 522 PWs) bands (ev):
-3.0309 3.9065 10.5080 11.9992 13.8488 14.1076 16.0813 19.4575
20.3158
k = 0.1759 0.4056 0.2875 ( 519 PWs) bands (ev):
-2.1518 5.8961 7.6797 7.8103 9.9224 16.3413 19.1586 19.8001
20.1978
k = 0.1381 0.3836-0.6927 ( 510 PWs) bands (ev):
0.5513 1.6257 5.0595 7.6992 12.6553 16.2118 18.1848 23.1496
23.5106
k = 0.1507 0.3910-0.3660 ( 521 PWs) bands (ev):
-1.7836 2.4367 7.4234 9.6175 13.7613 16.9455 19.5295 19.6614
21.1819
k = 0.1255-0.5339 0.2647 ( 520 PWs) bands (ev):
-1.1568 0.7088 9.9353 10.9847 11.7684 15.7894 17.7014 20.4023
24.4712
k = 0.1381-0.5266 0.5914 ( 510 PWs) bands (ev):
0.5513 1.6257 5.0595 7.6992 12.6553 16.2117 18.1847 23.1497
23.5107
k = 0.1003-0.5485-0.3888 ( 510 PWs) bands (ev):
-0.4471 3.9510 5.4314 7.0625 9.0976 16.5851 21.6929 22.4437
25.2319
k = 0.1129-0.5412-0.0621 ( 521 PWs) bands (ev):
-1.7836 2.4368 7.4234 9.6175 13.7614 16.9455 19.5296 19.6614
21.1820
k = 0.1381-0.2232 0.1634 ( 525 PWs) bands (ev):
-3.9318 6.1539 9.3000 11.3988 13.6663 17.7165 19.0879 19.6162
20.7006
k = 0.1507-0.2159 0.4901 ( 521 PWs) bands (ev):
-1.7836 2.4366 7.4234 9.6176 13.7612 16.9454 19.5295 19.6615
21.1820
k = 0.1129-0.2378-0.4901 ( 521 PWs) bands (ev):
-1.7837 2.4368 7.4234 9.6175 13.7614 16.9454 19.5296 19.6614
21.1821
k = 0.1255-0.2305-0.1634 ( 525 PWs) bands (ev):
-3.9318 6.1539 9.3000 11.3989 13.6661 17.7165 19.0879 19.6163
20.7006
k = 0.4269-0.0554-0.0392 ( 522 PWs) bands (ev):
-3.0309 3.9064 10.5081 11.9993 13.8489 14.1078 16.0814 19.4576
20.3159
k = 0.4395-0.0481 0.2875 ( 519 PWs) bands (ev):
-2.1518 5.8960 7.6796 7.8105 9.9224 16.3414 19.1585 19.8003
20.1978
k = 0.4017-0.0700-0.6927 ( 510 PWs) bands (ev):
0.5515 1.6256 5.0595 7.6992 12.6551 16.2117 18.1846 23.1499
23.5108
k = 0.4143-0.0627-0.3660 ( 521 PWs) bands (ev):
-1.7836 2.4367 7.4234 9.6176 13.7613 16.9454 19.5296 19.6616
21.1823
k = 0.4395 0.2554-0.1406 ( 519 PWs) bands (ev):
-2.1518 5.8960 7.6796 7.8104 9.9224 16.3413 19.1585 19.8002
20.1978
k = 0.4520 0.2627 0.1862 ( 522 PWs) bands (ev):
-1.8712 3.7287 10.5240 10.5241 13.1457 13.1458 13.2570 15.2179
24.6919
k = 0.4143 0.2407-0.7940 ( 520 PWs) bands (ev):
0.3303 2.2302 5.5613 8.8282 10.5012 15.7123 17.4760 20.9557
23.6050
k = 0.4269 0.2480-0.4673 ( 510 PWs) bands (ev):
-0.4470 3.9509 5.4313 7.0624 9.0975 16.5852 21.6929 22.4436
25.2320
k = 0.4017-0.6768 0.1634 ( 510 PWs) bands (ev):
0.5514 1.6257 5.0595 7.6992 12.6552 16.2116 18.1846 23.1498
23.5108
k = 0.4143-0.6695 0.4901 ( 520 PWs) bands (ev):
0.3303 2.2303 5.5613 8.8281 10.5011 15.7123 17.4759 20.9558
23.6050
k = 0.3765-0.6914-0.4901 ( 520 PWs) bands (ev):
0.3303 2.2301 5.5613 8.8283 10.5013 15.7122 17.4760 20.9555
23.6050
k = 0.3891-0.6841-0.1634 ( 510 PWs) bands (ev):
0.5514 1.6256 5.0596 7.6992 12.6552 16.2120 18.1848 23.1497
23.5106
k = 0.4143-0.3661 0.0621 ( 521 PWs) bands (ev):
-1.7836 2.4367 7.4234 9.6176 13.7613 16.9454 19.5296 19.6616
21.1822
k = 0.4269-0.3588 0.3888 ( 510 PWs) bands (ev):
-0.4470 3.9509 5.4313 7.0624 9.0975 16.5852 21.6929 22.4436
25.2321
k = 0.3891-0.3807-0.5914 ( 510 PWs) bands (ev):
0.5514 1.6256 5.0595 7.6992 12.6551 16.2119 18.1847 23.1498
23.5106
k = 0.4017-0.3734-0.2647 ( 520 PWs) bands (ev):
-1.1568 0.7087 9.9354 10.9846 11.7686 15.7894 17.7016 20.4023
24.4712
the Fermi energy is 13.8572 ev
! total energy = -25.35581899 Ry
estimated scf accuracy < 0.00000008 Ry
smearing contrib. (-TS) = -0.00001775 Ry
internal energy E=F+TS = -25.35580124 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.03559912 -0.02069165 -0.01466447
atom 2 type 1 force = 0.03559912 0.02069165 0.01466447
Total force = 0.061814 Total SCF correction = 0.000071
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 657.49
0.00459560 0.00014720 0.00010439 676.04 21.65 15.36
0.00014720 0.00442775 0.00006053 21.65 651.34 8.90
0.00010439 0.00006053 0.00438521 15.36 8.90 645.09
Entering Dynamics; it = 5 time = 0.02903 pico-seconds
new lattice vectors (alat unit) :
0.895656578 -0.053035327 -0.037594238
0.397429734 0.804398858 -0.037587481
0.397428265 0.230936822 0.771454266
new unit-cell volume = 202.9927 (a.u.)^3
new positions in cryst coord
As 0.247576205 0.247576927 0.247576108
As -0.247576205 -0.247576927 -0.247576108
new positions in cart coord (alat unit)
As 0.418531431 0.243194752 0.172380413
As -0.418531431 -0.243194752 -0.172380413
Ekin = 0.13806725 Ry T = 2991.2 K Etot = -24.59542204
new unit-cell volume = 202.99265 a.u.^3 ( 30.08041 Ang^3 )
density = 8.26946 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.895656578 -0.053035327 -0.037594238
0.397429734 0.804398858 -0.037587481
0.397428265 0.230936822 0.771454266
ATOMIC_POSITIONS (crystal)
As 0.2475762046 0.2475769268 0.2475761076
As -0.2475762046 -0.2475769268 -0.2475761076
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.98014, renormalised to 10.00000
total cpu time spent up to now is 3.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.1
total cpu time spent up to now is 4.1 secs
total energy = -25.42520254 Ry
estimated scf accuracy < 0.00375995 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.76E-05, avg # of iterations = 2.0
total cpu time spent up to now is 4.2 secs
total energy = -25.42773229 Ry
estimated scf accuracy < 0.00080180 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.02E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.3 secs
total energy = -25.42770760 Ry
estimated scf accuracy < 0.00012450 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-06, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
total energy = -25.42772302 Ry
estimated scf accuracy < 0.00000307 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.07E-08, avg # of iterations = 2.3
total cpu time spent up to now is 4.5 secs
total energy = -25.42772358 Ry
estimated scf accuracy < 0.00000048 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.77E-09, avg # of iterations = 1.9
total cpu time spent up to now is 4.6 secs
End of self-consistent calculation
k = 0.1472 0.0855 0.0606 ( 531 PWs) bands (ev):
-5.1336 7.8622 8.9784 8.9784 11.9869 15.9550 15.9551 15.9935
17.4946
k = 0.1608 0.0935 0.3753 ( 522 PWs) bands (ev):
-3.7199 2.5164 9.0819 10.9827 11.4732 12.1465 13.5111 17.8963
18.5858
k = 0.1198 0.0696-0.5687 ( 520 PWs) bands (ev):
-2.0153 -0.3514 8.6689 9.6743 9.8695 13.7524 15.4400 17.7873
22.1370
k = 0.1335 0.0776-0.2540 ( 525 PWs) bands (ev):
-4.5731 4.5003 7.9458 9.7012 12.0034 14.9527 17.4144 17.5122
18.1004
k = 0.1608 0.3850-0.0361 ( 522 PWs) bands (ev):
-3.7199 2.5164 9.0819 10.9827 11.4732 12.1464 13.5110 17.8962
18.5857
k = 0.1745 0.3930 0.2785 ( 519 PWs) bands (ev):
-2.9020 4.0754 6.4398 6.7036 8.3260 15.1768 16.9733 17.1884
17.2735
k = 0.1335 0.3691-0.6654 ( 510 PWs) bands (ev):
-0.4779 0.4161 4.1114 6.4826 10.7905 14.0829 16.6302 20.4304
20.5283
k = 0.1472 0.3771-0.3507 ( 521 PWs) bands (ev):
-2.6024 1.1751 6.3536 8.1156 11.9497 14.7757 17.0415 18.0403
18.5856
k = 0.1198-0.5135 0.2540 ( 520 PWs) bands (ev):
-2.0153 -0.3514 8.6688 9.6743 9.8694 13.7524 15.4399 17.7873
22.1370
k = 0.1335-0.5056 0.5687 ( 510 PWs) bands (ev):
-0.4779 0.4162 4.1114 6.4826 10.7905 14.0828 16.6302 20.4306
20.5283
k = 0.0925-0.5294-0.3753 ( 510 PWs) bands (ev):
-1.4420 2.8659 3.9641 5.8978 7.6627 15.4162 19.1296 19.3193
22.0755
k = 0.1061-0.5215-0.0606 ( 521 PWs) bands (ev):
-2.6024 1.1752 6.3535 8.1156 11.9499 14.7757 17.0415 18.0403
18.5857
k = 0.1335-0.2140 0.1573 ( 525 PWs) bands (ev):
-4.5731 4.5003 7.9457 9.7012 12.0035 14.9527 17.4144 17.5121
18.1004
k = 0.1472-0.2061 0.4720 ( 521 PWs) bands (ev):
-2.6023 1.1750 6.3536 8.1157 11.9497 14.7757 17.0416 18.0403
18.5857
k = 0.1061-0.2299-0.4720 ( 521 PWs) bands (ev):
-2.6024 1.1752 6.3535 8.1156 11.9499 14.7757 17.0416 18.0403
18.5859
k = 0.1198-0.2219-0.1573 ( 525 PWs) bands (ev):
-4.5731 4.5004 7.9458 9.7013 12.0033 14.9528 17.4145 17.5123
18.1003
k = 0.4142-0.0509-0.0361 ( 522 PWs) bands (ev):
-3.7199 2.5162 9.0820 10.9827 11.4733 12.1467 13.5112 17.8964
18.5859
k = 0.4278-0.0430 0.2786 ( 519 PWs) bands (ev):
-2.9020 4.0752 6.4397 6.7037 8.3261 15.1769 16.9733 17.1884
17.2737
k = 0.3868-0.0668-0.6654 ( 510 PWs) bands (ev):
-0.4778 0.4160 4.1114 6.4826 10.7903 14.0829 16.6301 20.4307
20.5286
k = 0.4005-0.0589-0.3507 ( 521 PWs) bands (ev):
-2.6024 1.1751 6.3535 8.1157 11.9498 14.7756 17.0418 18.0403
18.5860
k = 0.4278 0.2486-0.1328 ( 519 PWs) bands (ev):
-2.9020 4.0753 6.4398 6.7037 8.3261 15.1769 16.9733 17.1884
17.2736
k = 0.4415 0.2565 0.1818 ( 522 PWs) bands (ev):
-2.5771 2.3479 9.1130 9.1131 11.3403 11.3560 11.3561 12.7063
22.3008
k = 0.4005 0.2327-0.7621 ( 520 PWs) bands (ev):
-0.4169 0.6943 4.6631 7.5593 8.7448 13.6554 15.0728 18.3675
22.0393
k = 0.4142 0.2407-0.4474 ( 510 PWs) bands (ev):
-1.4419 2.8658 3.9641 5.8977 7.6627 15.4162 19.1296 19.3193
22.0757
k = 0.3868-0.6499 0.1573 ( 510 PWs) bands (ev):
-0.4778 0.4161 4.1114 6.4826 10.7904 14.0828 16.6301 20.4307
20.5285
k = 0.4005-0.6420 0.4720 ( 520 PWs) bands (ev):
-0.4169 0.6944 4.6631 7.5593 8.7447 13.6554 15.0728 18.3676
22.0393
k = 0.3595-0.6658-0.4720 ( 520 PWs) bands (ev):
-0.4169 0.6942 4.6631 7.5594 8.7450 13.6554 15.0729 18.3672
22.0392
k = 0.3731-0.6579-0.1573 ( 510 PWs) bands (ev):
-0.4778 0.4160 4.1114 6.4827 10.7904 14.0831 16.6302 20.4304
20.5285
k = 0.4005-0.3504 0.0606 ( 521 PWs) bands (ev):
-2.6024 1.1750 6.3536 8.1157 11.9498 14.7756 17.0418 18.0403
18.5859
k = 0.4142-0.3425 0.3753 ( 510 PWs) bands (ev):
-1.4419 2.8657 3.9641 5.8976 7.6627 15.4162 19.1296 19.3193
22.0758
k = 0.3731-0.3663-0.5687 ( 510 PWs) bands (ev):
-0.4778 0.4160 4.1114 6.4827 10.7903 14.0831 16.6302 20.4305
20.5286
k = 0.3868-0.3584-0.2540 ( 520 PWs) bands (ev):
-2.0154 -0.3514 8.6690 9.6743 9.8697 13.7524 15.4402 17.7872
22.1370
the Fermi energy is 12.0020 ev
! total energy = -25.42772364 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = -0.00013254 Ry
internal energy E=F+TS = -25.42759109 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00641569 0.00372724 0.00264235
atom 2 type 1 force = -0.00641569 -0.00372724 -0.00264235
Total force = 0.011139 Total SCF correction = 0.000014
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 345.18
0.00249144 0.00016992 0.00012013 366.50 25.00 17.67
0.00016992 0.00229873 0.00007058 25.00 338.16 10.38
0.00012013 0.00007058 0.00224921 17.67 10.38 330.87
Entering Dynamics; it = 6 time = 0.03628 pico-seconds
new lattice vectors (alat unit) :
0.917616056 -0.049366786 -0.034998972
0.411490716 0.821671814 -0.034980005
0.411485095 0.239120006 0.786886912
new unit-cell volume = 215.6901 (a.u.)^3
new positions in cryst coord
As 0.234424526 0.234425542 0.234424577
As -0.234424526 -0.234425542 -0.234424577
new positions in cart coord (alat unit)
As 0.408037863 0.237103682 0.168060808
As -0.408037863 -0.237103682 -0.168060808
Ekin = 0.14831434 Ry T = 3433.7 K Etot = -24.58945129
new unit-cell volume = 215.69010 a.u.^3 ( 31.96198 Ang^3 )
density = 7.78265 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.917616056 -0.049366786 -0.034998972
0.411490716 0.821671814 -0.034980005
0.411485095 0.239120006 0.786886912
ATOMIC_POSITIONS (crystal)
As 0.2344245258 0.2344255425 0.2344245774
As -0.2344245258 -0.2344255425 -0.2344245774
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.58867, renormalised to 10.00000
total cpu time spent up to now is 4.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.3
total cpu time spent up to now is 4.9 secs
total energy = -25.44781588 Ry
estimated scf accuracy < 0.00269130 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.69E-05, avg # of iterations = 2.0
total cpu time spent up to now is 5.0 secs
total energy = -25.44857680 Ry
estimated scf accuracy < 0.00043456 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.35E-06, avg # of iterations = 1.4
total cpu time spent up to now is 5.1 secs
total energy = -25.44858790 Ry
estimated scf accuracy < 0.00001982 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.98E-07, avg # of iterations = 2.1
total cpu time spent up to now is 5.2 secs
total energy = -25.44859133 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.85E-09, avg # of iterations = 3.3
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
k = 0.1429 0.0831 0.0589 ( 531 PWs) bands (ev):
-5.5672 6.6235 8.0656 8.0659 10.8948 14.3898 14.5898 14.5905
16.9101
k = 0.1551 0.0901 0.3681 ( 522 PWs) bands (ev):
-4.2403 1.7770 8.0722 9.2009 11.1702 11.4523 12.2732 16.4628
17.6378
k = 0.1186 0.0689-0.5595 ( 520 PWs) bands (ev):
-2.6167 -0.9745 7.6435 8.5406 9.2092 12.9986 13.9759 16.4877
20.7736
k = 0.1308 0.0760-0.2503 ( 525 PWs) bands (ev):
-5.0181 3.5032 7.0927 8.8887 10.9020 13.7723 15.4555 16.2239
17.6052
k = 0.1551 0.3771-0.0369 ( 522 PWs) bands (ev):
-4.2403 1.7771 8.0721 9.2009 11.1700 11.4522 12.2731 16.4628
17.6377
k = 0.1673 0.3842 0.2723 ( 519 PWs) bands (ev):
-3.5092 3.0843 5.7521 5.7522 7.8673 13.6879 15.8174 15.8632
16.7402
k = 0.1308 0.3630-0.6553 ( 510 PWs) bands (ev):
-1.3363 -0.2416 3.5879 5.7629 9.8043 13.0503 15.6308 18.8722
19.2319
k = 0.1429 0.3701-0.3461 ( 521 PWs) bands (ev):
-3.1552 0.4106 5.4542 7.5084 10.7392 13.7829 15.6435 16.6715
17.6236
k = 0.1186-0.5051 0.2503 ( 520 PWs) bands (ev):
-2.6166 -0.9746 7.6434 8.5406 9.2092 12.9985 13.9758 16.4879
20.7736
k = 0.1308-0.4981 0.5595 ( 510 PWs) bands (ev):
-1.3362 -0.2416 3.5879 5.7629 9.8043 13.0500 15.6307 18.8723
19.2322
k = 0.0942-0.5193-0.3681 ( 510 PWs) bands (ev):
-2.1206 1.5407 3.8085 5.2268 7.0019 13.9840 17.8703 18.5047
20.4898
k = 0.1064-0.5122-0.0589 ( 521 PWs) bands (ev):
-3.1553 0.4109 5.4541 7.5081 10.7396 13.7828 15.6433 16.6717
17.6240
k = 0.1308-0.2110 0.1546 ( 525 PWs) bands (ev):
-5.0181 3.5031 7.0927 8.8887 10.9022 13.7723 15.4554 16.2238
17.6051
k = 0.1429-0.2040 0.4638 ( 521 PWs) bands (ev):
-3.1551 0.4105 5.4542 7.5085 10.7391 13.7828 15.6437 16.6714
17.6236
k = 0.1064-0.2252-0.4638 ( 521 PWs) bands (ev):
-3.1554 0.4110 5.4540 7.5082 10.7397 13.7826 15.6435 16.6717
17.6242
k = 0.1186-0.2181-0.1546 ( 525 PWs) bands (ev):
-5.0182 3.5034 7.0927 8.8888 10.9014 13.7723 15.4557 16.2243
17.6052
k = 0.4045-0.0520-0.0369 ( 522 PWs) bands (ev):
-4.2403 1.7768 8.0724 9.2009 11.1706 11.4525 12.2732 16.4627
17.6381
k = 0.4166-0.0449 0.2723 ( 519 PWs) bands (ev):
-3.5090 3.0837 5.7519 5.7526 7.8673 13.6879 15.8170 15.8636
16.7400
k = 0.3801-0.0661-0.6552 ( 510 PWs) bands (ev):
-1.3358 -0.2419 3.5879 5.7627 9.8038 13.0498 15.6304 18.8731
19.2324
k = 0.3923-0.0591-0.3460 ( 521 PWs) bands (ev):
-3.1553 0.4109 5.4540 7.5085 10.7394 13.7822 15.6439 16.6716
17.6243
k = 0.4166 0.2421-0.1326 ( 519 PWs) bands (ev):
-3.5091 3.0839 5.7519 5.7525 7.8673 13.6878 15.8171 15.8635
16.7400
k = 0.4288 0.2492 0.1766 ( 522 PWs) bands (ev):
-3.2827 1.6789 8.1362 8.1362 9.9184 10.6924 10.6929 12.1420
20.7499
k = 0.3923 0.2280-0.7510 ( 520 PWs) bands (ev):
-1.5681 0.3800 4.0090 6.7506 8.0725 12.8057 13.8074 17.1733
20.1156
k = 0.4045 0.2350-0.4418 ( 510 PWs) bands (ev):
-2.1202 1.5403 3.8086 5.2266 7.0017 13.9840 17.8703 18.5046
20.4903
k = 0.3801-0.6402 0.1546 ( 510 PWs) bands (ev):
-1.3359 -0.2418 3.5879 5.7627 9.8040 13.0496 15.6304 18.8729
19.2326
k = 0.3923-0.6331 0.4638 ( 520 PWs) bands (ev):
-1.5681 0.3801 4.0090 6.7505 8.0723 12.8057 13.8073 17.1736
20.1155
k = 0.3558-0.6543-0.4638 ( 520 PWs) bands (ev):
-1.5680 0.3798 4.0091 6.7508 8.0728 12.8057 13.8075 17.1725
20.1158
k = 0.3680-0.6472-0.1546 ( 510 PWs) bands (ev):
-1.3360 -0.2419 3.5880 5.7629 9.8040 13.0506 15.6308 18.8726
19.2315
k = 0.3923-0.3461 0.0589 ( 521 PWs) bands (ev):
-3.1552 0.4107 5.4540 7.5086 10.7392 13.7823 15.6440 16.6715
17.6241
k = 0.4045-0.3390 0.3681 ( 510 PWs) bands (ev):
-2.1200 1.5400 3.8086 5.2265 7.0016 13.9840 17.8703 18.5046
20.4906
k = 0.3679-0.3602-0.5595 ( 510 PWs) bands (ev):
-1.3359 -0.2420 3.5879 5.7628 9.8038 13.0505 15.6306 18.8729
19.2317
k = 0.3801-0.3531-0.2503 ( 520 PWs) bands (ev):
-2.6168 -0.9744 7.6436 8.5406 9.2094 12.9987 13.9762 16.4874
20.7736
the Fermi energy is 11.1565 ev
! total energy = -25.44859146 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = -0.00011667 Ry
internal energy E=F+TS = -25.44847480 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.01556960 0.00901436 0.00640096
atom 2 type 1 force = -0.01556960 -0.00901436 -0.00640096
Total force = 0.027005 Total SCF correction = 0.000065
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 256.25
0.00202079 0.00032520 0.00023021 297.27 47.84 33.87
0.00032520 0.00164965 0.00013503 47.84 242.67 19.86
0.00023021 0.00013503 0.00155537 33.87 19.86 228.80
Entering Dynamics; it = 7 time = 0.04354 pico-seconds
new lattice vectors (alat unit) :
0.928134111 -0.034333499 -0.024352475
0.429759811 0.823370819 -0.024304956
0.429746499 0.249759692 0.784956165
new unit-cell volume = 214.7887 (a.u.)^3
new positions in cryst coord
As 0.222428679 0.222428642 0.222428002
As -0.222428679 -0.222428642 -0.222428002
new positions in cart coord (alat unit)
As 0.397622190 0.231058047 0.163773424
As -0.397622190 -0.231058047 -0.163773424
Ekin = 0.11333776 Ry T = 3524.2 K Etot = -24.60213795
new unit-cell volume = 214.78867 a.u.^3 ( 31.82840 Ang^3 )
density = 7.81531 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.928134111 -0.034333499 -0.024352475
0.429759811 0.823370819 -0.024304956
0.429746499 0.249759692 0.784956165
ATOMIC_POSITIONS (crystal)
As 0.2224286786 0.2224286417 0.2224280019
As -0.2224286786 -0.2224286417 -0.2224280019
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.95803, renormalised to 10.00000
total cpu time spent up to now is 5.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.2
total cpu time spent up to now is 5.6 secs
total energy = -25.43122332 Ry
estimated scf accuracy < 0.00124451 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-05, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
total energy = -25.43133596 Ry
estimated scf accuracy < 0.00003521 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.52E-07, avg # of iterations = 2.0
total cpu time spent up to now is 5.8 secs
total energy = -25.43134093 Ry
estimated scf accuracy < 0.00000148 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.48E-08, avg # of iterations = 3.6
total cpu time spent up to now is 5.9 secs
End of self-consistent calculation
k = 0.1392 0.0809 0.0573 ( 531 PWs) bands (ev):
-5.7640 6.9377 7.9659 7.9663 10.9373 13.9005 14.2798 14.2817
17.6080
k = 0.1475 0.0857 0.3697 ( 522 PWs) bands (ev):
-4.4764 1.9036 7.7388 8.3693 11.3771 12.5224 12.5926 16.0647
17.7283
k = 0.1224 0.0712-0.5674 ( 520 PWs) bands (ev):
-2.8122 -1.0052 7.1627 8.2444 9.5611 13.6905 13.7566 16.6963
20.6678
k = 0.1308 0.0760-0.2550 ( 525 PWs) bands (ev):
-5.1714 3.4465 6.9304 9.1171 10.7231 14.1487 14.7168 16.3838
18.0067
k = 0.1475 0.3772-0.0416 ( 522 PWs) bands (ev):
-4.4763 1.9038 7.7387 8.3693 11.3767 12.5222 12.5924 16.0648
17.7280
k = 0.1559 0.3821 0.2708 ( 519 PWs) bands (ev):
-3.8326 3.1776 5.3719 5.7636 8.4642 12.9554 15.9995 16.1319
18.0056
k = 0.1308 0.3675-0.6663 ( 510 PWs) bands (ev):
-1.7520 -0.2299 3.5800 5.7323 9.9252 13.3785 15.4913 18.8900
19.8068
k = 0.1392 0.3724-0.3539 ( 521 PWs) bands (ev):
-3.3085 0.3342 5.0140 7.8828 10.4470 14.1808 15.7465 16.2227
18.1731
k = 0.1224-0.5118 0.2551 ( 520 PWs) bands (ev):
-2.8119 -1.0055 7.1625 8.2446 9.5608 13.6903 13.7563 16.6967
20.6680
k = 0.1308-0.5070 0.5674 ( 510 PWs) bands (ev):
-1.7518 -0.2300 3.5800 5.7322 9.9251 13.3778 15.4910 18.8900
19.8077
k = 0.1057-0.5215-0.3697 ( 510 PWs) bands (ev):
-2.3216 0.8890 4.4431 5.1925 7.2442 13.0524 18.2567 19.7344
20.8822
k = 0.1141-0.5167-0.0573 ( 521 PWs) bands (ev):
-3.3089 0.3351 5.0137 7.8822 10.4477 14.1810 15.7464 16.2229
18.1739
k = 0.1308-0.2155 0.1562 ( 525 PWs) bands (ev):
-5.1714 3.4463 6.9303 9.1170 10.7236 14.1486 14.7169 16.3834
18.0066
k = 0.1392-0.2106 0.4686 ( 521 PWs) bands (ev):
-3.3084 0.3341 5.0139 7.8831 10.4467 14.1804 15.7470 16.2225
18.1733
k = 0.1141-0.2252-0.4685 ( 521 PWs) bands (ev):
-3.3090 0.3354 5.0135 7.8823 10.4477 14.1806 15.7468 16.2229
18.1745
k = 0.1224-0.2203-0.1562 ( 525 PWs) bands (ev):
-5.1716 3.4470 6.9306 9.1174 10.7218 14.1490 14.7166 16.3847
18.0069
k = 0.4008-0.0586-0.0415 ( 522 PWs) bands (ev):
-4.4764 1.9032 7.7390 8.3695 11.3780 12.5229 12.5931 16.0645
17.7289
k = 0.4092-0.0537 0.2708 ( 519 PWs) bands (ev):
-3.8321 3.1761 5.3728 5.7630 8.4644 12.9555 15.9987 16.1331
18.0050
k = 0.3840-0.0683-0.6663 ( 510 PWs) bands (ev):
-1.7510 -0.2306 3.5801 5.7319 9.9242 13.3770 15.4903 18.8916
19.8080
k = 0.3924-0.0634-0.3539 ( 521 PWs) bands (ev):
-3.3089 0.3351 5.0134 7.8831 10.4470 14.1796 15.7479 16.2225
18.1749
k = 0.4091 0.2377-0.1404 ( 519 PWs) bands (ev):
-3.8322 3.1766 5.3725 5.7632 8.4644 12.9554 15.9989 16.1327
18.0052
k = 0.4175 0.2426 0.1720 ( 522 PWs) bands (ev):
-3.8083 1.9606 7.8991 7.8991 9.7004 11.2316 11.2331 13.2065
20.4460
k = 0.3924 0.2280-0.7651 ( 520 PWs) bands (ev):
-2.3897 0.9662 3.7867 6.5950 8.5807 13.3667 13.9937 17.4113
19.7899
k = 0.4008 0.2329-0.4528 ( 510 PWs) bands (ev):
-2.3207 0.8879 4.4432 5.1919 7.2437 13.0523 18.2566 19.7340
20.8835
k = 0.3840-0.6513 0.1562 ( 510 PWs) bands (ev):
-1.7511 -0.2305 3.5801 5.7320 9.9244 13.3767 15.4903 18.8911
19.8086
k = 0.3924-0.6464 0.4686 ( 520 PWs) bands (ev):
-2.3897 0.9663 3.7867 6.5948 8.5803 13.3666 13.9937 17.4119
19.7898
k = 0.3673-0.6610-0.4685 ( 520 PWs) bands (ev):
-2.3899 0.9658 3.7869 6.5956 8.5815 13.3668 13.9939 17.4100
19.7900
k = 0.3757-0.6561-0.1561 ( 510 PWs) bands (ev):
-1.7517 -0.2302 3.5801 5.7321 9.9246 13.3791 15.4913 18.8910
19.8057
k = 0.3924-0.3549 0.0573 ( 521 PWs) bands (ev):
-3.3087 0.3347 5.0135 7.8834 10.4466 14.1796 15.7479 16.2224
18.1745
k = 0.4008-0.3501 0.3697 ( 510 PWs) bands (ev):
-2.3202 0.8874 4.4433 5.1916 7.2435 13.0523 18.2565 19.7339
20.8840
k = 0.3757-0.3646-0.5674 ( 510 PWs) bands (ev):
-1.7514 -0.2304 3.5801 5.7320 9.9243 13.3786 15.4910 18.8916
19.8061
k = 0.3840-0.3598-0.2550 ( 520 PWs) bands (ev):
-2.8128 -1.0047 7.1632 8.2441 9.5618 13.6910 13.7574 16.6955
20.6675
the Fermi energy is 11.3630 ev
! total energy = -25.43134144 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = -0.00010125 Ry
internal energy E=F+TS = -25.43124019 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.07281651 0.04215587 0.02993391
atom 2 type 1 force = -0.07281651 -0.04215587 -0.02993391
Total force = 0.126296 Total SCF correction = 0.000026
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 324.46
0.00228221 0.00008789 0.00006201 335.73 12.93 9.12
0.00008789 0.00218015 0.00003783 12.93 320.71 5.56
0.00006201 0.00003783 0.00215460 9.12 5.56 316.95
Entering Dynamics; it = 8 time = 0.05080 pico-seconds
new lattice vectors (alat unit) :
0.932486077 -0.011725542 -0.008342135
0.451556440 0.815940658 -0.008240683
0.451531152 0.262463501 0.772635399
new unit-cell volume = 205.3688 (a.u.)^3
new positions in cryst coord
As 0.212927929 0.212914717 0.212918329
As -0.212927929 -0.212914717 -0.212918329
new positions in cart coord (alat unit)
As 0.390834599 0.227112369 0.160977402
As -0.390834599 -0.227112369 -0.160977402
Ekin = 0.10073470 Ry T = 3525.6 K Etot = -24.60055487
new unit-cell volume = 205.36879 a.u.^3 ( 30.43252 Ang^3 )
density = 8.17378 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.932486077 -0.011725542 -0.008342135
0.451556440 0.815940658 -0.008240683
0.451531152 0.262463501 0.772635399
ATOMIC_POSITIONS (crystal)
As 0.2129279287 0.2129147168 0.2129183288
As -0.2129279287 -0.2129147168 -0.2129183288
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.54134, renormalised to 10.00000
total cpu time spent up to now is 5.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.8
total cpu time spent up to now is 6.2 secs
total energy = -25.35915046 Ry
estimated scf accuracy < 0.00170566 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.71E-05, avg # of iterations = 2.0
total cpu time spent up to now is 6.3 secs
total energy = -25.36041086 Ry
estimated scf accuracy < 0.00032024 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.20E-06, avg # of iterations = 1.5
total cpu time spent up to now is 6.4 secs
total energy = -25.36042717 Ry
estimated scf accuracy < 0.00003737 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.74E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.5 secs
total energy = -25.36043146 Ry
estimated scf accuracy < 0.00000225 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.25E-08, avg # of iterations = 2.1
total cpu time spent up to now is 6.6 secs
End of self-consistent calculation
k = 0.1355 0.0788 0.0558 ( 531 PWs) bands (ev):
-5.8462 7.9024 8.3856 8.3857 11.8344 14.3270 14.6952 14.6987
19.0807
k = 0.1384 0.0804 0.3771 ( 522 PWs) bands (ev):
-4.5613 2.5268 7.7389 8.2107 12.3810 13.7595 14.1817 16.8017
18.5478
k = 0.1297 0.0755-0.5868 ( 520 PWs) bands (ev):
-2.7449 -0.7492 7.1079 8.4585 10.5569 14.2541 15.1385 17.3408
21.3693
k = 0.1326 0.0771-0.2655 ( 525 PWs) bands (ev):
-5.1706 3.8949 7.2045 9.9739 11.1913 14.0728 16.1038 17.3394
18.6121
k = 0.1384 0.3825-0.0490 ( 522 PWs) bands (ev):
-4.5613 2.5274 7.7389 8.2103 12.3799 13.7587 14.1813 16.8018
18.5471
k = 0.1413 0.3841 0.2723 ( 519 PWs) bands (ev):
-4.0053 3.7968 5.4466 6.2206 9.6321 13.1280 17.0052 17.5281
20.0456
k = 0.1326 0.3792-0.6917 ( 510 PWs) bands (ev):
-1.8902 0.1378 3.8403 6.1120 10.6750 14.6636 16.1053 19.5516
21.3047
k = 0.1355 0.3808-0.3704 ( 521 PWs) bands (ev):
-3.2279 0.6427 4.9057 8.7844 10.6718 15.3947 16.3770 16.7956
19.4749
k = 0.1298-0.5287 0.2656 ( 520 PWs) bands (ev):
-2.7442 -0.7495 7.1072 8.4590 10.5559 14.2531 15.1379 17.3414
21.3693
k = 0.1327-0.5271 0.5869 ( 510 PWs) bands (ev):
-1.8898 0.1375 3.8403 6.1121 10.6746 14.6621 16.1043 19.5514
21.3064
k = 0.1240-0.5320-0.3771 ( 510 PWs) bands (ev):
-2.2570 0.6572 5.4588 5.5564 8.0920 12.7607 19.5924 21.6957
22.6519
k = 0.1269-0.5304-0.0558 ( 521 PWs) bands (ev):
-3.2289 0.6444 4.9050 8.7834 10.6729 15.3967 16.3777 16.7960
19.4761
k = 0.1327-0.2250 0.1607 ( 525 PWs) bands (ev):
-5.1705 3.8948 7.2041 9.9734 11.1923 14.0725 16.1040 17.3387
18.6124
k = 0.1356-0.2233 0.4820 ( 521 PWs) bands (ev):
-3.2278 0.6424 4.9057 8.7853 10.6711 15.3935 16.3765 16.7970
19.4756
k = 0.1269-0.2283-0.4819 ( 521 PWs) bands (ev):
-3.2292 0.6449 4.9047 8.7838 10.6726 15.3964 16.3774 16.7976
19.4773
k = 0.1298-0.2266-0.1606 ( 525 PWs) bands (ev):
-5.1709 3.8952 7.2055 9.9751 11.1888 14.0736 16.1032 17.3408
18.6114
k = 0.4008-0.0691-0.0490 ( 522 PWs) bands (ev):
-4.5614 2.5257 7.7390 8.2116 12.3835 13.7613 14.1827 16.8016
18.5494
k = 0.4037-0.0675 0.2723 ( 519 PWs) bands (ev):
-4.0045 3.7950 5.4476 6.2187 9.6321 13.1287 17.0041 17.5311
20.0447
k = 0.3951-0.0724-0.6916 ( 510 PWs) bands (ev):
-1.8884 0.1363 3.8405 6.1119 10.6734 14.6592 16.1034 19.5525
21.3079
k = 0.3979-0.0708-0.3703 ( 521 PWs) bands (ev):
-3.2290 0.6443 4.9048 8.7857 10.6710 15.3938 16.3762 16.8007
19.4789
k = 0.4037 0.2346-0.1539 ( 519 PWs) bands (ev):
-4.0047 3.7956 5.4473 6.2193 9.6321 13.1285 17.0044 17.5302
20.0450
k = 0.4066 0.2363 0.1675 ( 522 PWs) bands (ev):
-4.2099 2.5917 8.2352 8.2359 10.7946 12.4038 12.4069 15.0682
20.9992
k = 0.3979 0.2313-0.7965 ( 520 PWs) bands (ev):
-2.9029 1.8931 3.9097 6.8864 9.8082 14.7716 15.2049 18.1546
20.8838
k = 0.4008 0.2330-0.4752 ( 510 PWs) bands (ev):
-2.2549 0.6557 5.4589 5.5547 8.0908 12.7605 19.5922 21.6948
22.6534
k = 0.3951-0.6766 0.1607 ( 510 PWs) bands (ev):
-1.8885 0.1365 3.8404 6.1120 10.6735 14.6591 16.1030 19.5521
21.3086
k = 0.3980-0.6750 0.4821 ( 520 PWs) bands (ev):
-2.9028 1.8935 3.9097 6.8858 9.8071 14.7715 15.2049 18.1550
20.8844
k = 0.3893-0.6799-0.4819 ( 520 PWs) bands (ev):
-2.9033 1.8921 3.9097 6.8878 9.8104 14.7719 15.2050 18.1536
20.8823
k = 0.3922-0.6783-0.1606 ( 510 PWs) bands (ev):
-1.8898 0.1373 3.8405 6.1117 10.6748 14.6638 16.1063 19.5526
21.3030
k = 0.3980-0.3729 0.0559 ( 521 PWs) bands (ev):
-3.2286 0.6436 4.9051 8.7862 10.6705 15.3930 16.3759 16.8005
19.4784
k = 0.4009-0.3712 0.3772 ( 510 PWs) bands (ev):
-2.2540 0.6550 5.4590 5.5540 8.0902 12.7604 19.5921 21.6944
22.6540
k = 0.3922-0.3762-0.5868 ( 510 PWs) bands (ev):
-1.8893 0.1368 3.8405 6.1117 10.6743 14.6624 16.1057 19.5528
21.3040
k = 0.3951-0.3745-0.2654 ( 520 PWs) bands (ev):
-2.7463 -0.7483 7.1094 8.4572 10.5593 14.2564 15.1400 17.3393
21.3692
the Fermi energy is 12.3995 ev
! total energy = -25.36043201 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = -0.00019199 Ry
internal energy E=F+TS = -25.36024002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.14011971 0.08150723 0.05774346
atom 2 type 1 force = -0.14011971 -0.08150723 -0.05774346
Total force = 0.243357 Total SCF correction = 0.000111
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 546.71
0.00320129 -0.00060435 -0.00043176 470.93 -88.90 -63.51
-0.00060435 0.00388831 -0.00023752 -88.90 571.99 -34.94
-0.00043176 -0.00023752 0.00405977 -63.51 -34.94 597.21
Entering Dynamics; it = 9 time = 0.05805 pico-seconds
new lattice vectors (alat unit) :
0.942642397 0.005500021 0.003795551
0.471551048 0.816197872 0.004145666
0.471466638 0.274269732 0.768811781
new unit-cell volume = 202.4016 (a.u.)^3
new positions in cryst coord
As 0.207425383 0.207407150 0.207412408
As -0.207425383 -0.207407150 -0.207412408
new positions in cart coord (alat unit)
As 0.391119050 0.227313064 0.161108237
As -0.391119050 -0.227313064 -0.161108237
Ekin = 0.06398880 Ry T = 3365.6 K Etot = -24.59840887
new unit-cell volume = 202.40159 a.u.^3 ( 29.99282 Ang^3 )
density = 8.29361 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.942642397 0.005500021 0.003795551
0.471551048 0.816197872 0.004145666
0.471466638 0.274269732 0.768811781
ATOMIC_POSITIONS (crystal)
As 0.2074253832 0.2074071500 0.2074124075
As -0.2074253832 -0.2074071500 -0.2074124075
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.85341, renormalised to 10.00000
total cpu time spent up to now is 6.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 9.4
total cpu time spent up to now is 6.9 secs
total energy = -25.30241500 Ry
estimated scf accuracy < 0.00057536 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.75E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.0 secs
total energy = -25.30262154 Ry
estimated scf accuracy < 0.00007755 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.75E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.1 secs
total energy = -25.30262641 Ry
estimated scf accuracy < 0.00000529 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 7.2 secs
total energy = -25.30262742 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 3.3
total cpu time spent up to now is 7.3 secs
End of self-consistent calculation
k = 0.1319 0.0766 0.0543 ( 531 PWs) bands (ev):
-6.0767 7.9383 8.4096 8.4109 12.3386 14.3697 14.7174 14.7298
19.8792
k = 0.1306 0.0757 0.3806 ( 522 PWs) bands (ev):
-4.8119 2.7013 7.4703 7.9005 12.7371 14.1611 15.0176 17.2544
18.9124
k = 0.1346 0.0784-0.5983 ( 520 PWs) bands (ev):
-2.8921 -0.8204 6.8378 8.4080 10.9496 14.1887 15.8716 17.2487
21.2853
k = 0.1332 0.0775-0.2720 ( 525 PWs) bands (ev):
-5.3432 3.8759 7.1416 10.1759 11.2921 13.6754 16.6676 17.6530
18.6570
k = 0.1306 0.3843-0.0546 ( 522 PWs) bands (ev):
-4.8117 2.7032 7.4705 7.8987 12.7329 14.1577 15.0158 17.2551
18.9098
k = 0.1293 0.3834 0.2717 ( 519 PWs) bands (ev):
-4.3377 3.8455 5.3584 6.3212 10.2172 13.1569 17.3661 18.1755
20.9933
k = 0.1332 0.3861-0.7072 ( 510 PWs) bands (ev):
-2.2273 0.1424 3.8029 6.2041 10.9156 15.2996 16.3516 19.4388
21.7531
k = 0.1319 0.3852-0.3809 ( 521 PWs) bands (ev):
-3.3633 0.5841 4.6213 9.1813 10.5088 15.9133 16.2319 17.1354
19.8493
k = 0.1347-0.5386 0.2722 ( 520 PWs) bands (ev):
-2.8896 -0.8215 6.8351 8.4102 10.9453 14.1852 15.8689 17.2508
21.2849
k = 0.1333-0.5395 0.5985 ( 510 PWs) bands (ev):
-2.2258 0.1414 3.8028 6.2049 10.9139 15.2949 16.3471 19.4382
21.7582
k = 0.1373-0.5368-0.3804 ( 510 PWs) bands (ev):
-2.4517 0.2772 5.5941 5.9169 8.5017 12.4221 20.1080 22.2016
23.6052
k = 0.1360-0.5377-0.0541 ( 521 PWs) bands (ev):
-3.3667 0.5895 4.6193 9.1777 10.5114 15.9226 16.2347 17.1387
19.8518
k = 0.1333-0.2310 0.1633 ( 525 PWs) bands (ev):
-5.3428 3.8760 7.1398 10.1740 11.2953 13.6741 16.6688 17.6510
18.6587
k = 0.1320-0.2319 0.4896 ( 521 PWs) bands (ev):
-3.3631 0.5833 4.6216 9.1844 10.5064 15.9086 16.2297 17.1407
19.8514
k = 0.1359-0.2292-0.4894 ( 521 PWs) bands (ev):
-3.3679 0.5912 4.6187 9.1793 10.5102 15.9220 16.2337 17.1455
19.8550
k = 0.1346-0.2301-0.1631 ( 525 PWs) bands (ev):
-5.3443 3.8756 7.1459 10.1802 11.2850 13.6785 16.6651 17.6575
18.6531
k = 0.3985-0.0768-0.0544 ( 522 PWs) bands (ev):
-4.8126 2.6970 7.4698 7.9047 12.7467 14.1686 15.0216 17.2529
18.9182
k = 0.3972-0.0777 0.2719 ( 519 PWs) bands (ev):
-4.3353 3.8427 5.3605 6.3138 10.2155 13.1595 17.3626 18.1862
20.9903
k = 0.4011-0.0750-0.7070 ( 510 PWs) bands (ev):
-2.2216 0.1372 3.8037 6.2050 10.9117 15.2800 16.3456 19.4386
21.7613
k = 0.3998-0.0759-0.3807 ( 521 PWs) bands (ev):
-3.3674 0.5894 4.6193 9.1864 10.5048 15.9115 16.2287 17.1574
19.8599
k = 0.3971 0.2308-0.1633 ( 519 PWs) bands (ev):
-4.3361 3.8436 5.3598 6.3161 10.2160 13.1587 17.3636 18.1830
20.9912
k = 0.3958 0.2299 0.1630 ( 522 PWs) bands (ev):
-4.7008 2.7670 8.2477 8.2510 11.4727 12.9164 12.9278 15.9813
21.0644
k = 0.3997 0.2326-0.8159 ( 520 PWs) bands (ev):
-3.4614 2.2496 3.8755 6.8623 10.4175 15.4617 15.6763 18.2222
21.5428
k = 0.3984 0.2317-0.4896 ( 510 PWs) bands (ev):
-2.4448 0.2730 5.5875 5.9181 8.4967 12.4204 20.1062 22.1959
23.6099
k = 0.4012-0.6921 0.1634 ( 510 PWs) bands (ev):
-2.2219 0.1378 3.8034 6.2055 10.9112 15.2813 16.3430 19.4381
21.7639
k = 0.3999-0.6930 0.4898 ( 520 PWs) bands (ev):
-3.4609 2.2511 3.8758 6.8599 10.4136 15.4613 15.6762 18.2229
21.5451
k = 0.4038-0.6903-0.4892 ( 520 PWs) bands (ev):
-3.4625 2.2462 3.8750 6.8678 10.4262 15.4637 15.6756 18.2206
21.5376
k = 0.4025-0.6912-0.1629 ( 510 PWs) bands (ev):
-2.2266 0.1410 3.8037 6.2030 10.9168 15.2964 16.3575 19.4399
21.7471
k = 0.3998-0.3844 0.0545 ( 521 PWs) bands (ev):
-3.3660 0.5870 4.6202 9.1880 10.5037 15.9074 16.2275 17.1560
19.8588
k = 0.3985-0.3853 0.3808 ( 510 PWs) bands (ev):
-2.4417 0.2712 5.5846 5.9186 8.4944 12.4197 20.1054 22.1934
23.6119
k = 0.4025-0.3826-0.5981 ( 510 PWs) bands (ev):
-2.2248 0.1394 3.8040 6.2033 10.9156 15.2904 16.3558 19.4399
21.7497
k = 0.4011-0.3835-0.2718 ( 520 PWs) bands (ev):
-2.8976 -0.8178 6.8438 8.4030 10.9594 14.1967 15.8779 17.2439
21.2863
the Fermi energy is 12.5794 ev
! total energy = -25.30262747 Ry
estimated scf accuracy < 5.9E-09 Ry
smearing contrib. (-TS) = 0.00001134 Ry
internal energy E=F+TS = -25.30263881 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.16722233 0.09620989 0.06850795
atom 2 type 1 force = -0.16722233 -0.09620989 -0.06850795
Total force = 0.289527 Total SCF correction = 0.000018
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 648.31
0.00360437 -0.00094431 -0.00066464 530.22 -138.91 -97.77
-0.00094431 0.00466907 -0.00039949 -138.91 686.84 -58.77
-0.00066464 -0.00039949 0.00494785 -97.77 -58.77 727.85
Entering Dynamics; it = 10 time = 0.06531 pico-seconds
new lattice vectors (alat unit) :
0.957823572 0.007878735 0.005484148
0.481134993 0.828010330 0.005899597
0.481052649 0.279835577 0.779440310
new unit-cell volume = 210.9179 (a.u.)^3
new positions in cryst coord
As 0.206290926 0.206182997 0.206216025
As -0.206290926 -0.206182997 -0.206216025
new positions in cart coord (alat unit)
As 0.395992932 0.230053543 0.163080809
As -0.395992932 -0.230053543 -0.163080809
Ekin = 0.01321103 Ry T = 3043.1 K Etot = -24.60146742
new unit-cell volume = 210.91788 a.u.^3 ( 31.25481 Ang^3 )
density = 7.95874 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
0.957823572 0.007878735 0.005484148
0.481134993 0.828010330 0.005899597
0.481052649 0.279835577 0.779440310
ATOMIC_POSITIONS (crystal)
As 0.2062909262 0.2061829970 0.2062160252
As -0.2062909262 -0.2061829970 -0.2062160252
Maximum number of iterations reached, stopping
Writing output data file ./pwscf.save/
init_run : 0.05s CPU 0.08s WALL ( 1 calls)
electrons : 6.51s CPU 6.91s WALL ( 10 calls)
update_pot : 0.07s CPU 0.07s WALL ( 9 calls)
forces : 0.04s CPU 0.05s WALL ( 10 calls)
stress : 0.14s CPU 0.14s WALL ( 10 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.01s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 6.11s CPU 6.45s WALL ( 54 calls)
sum_band : 0.38s CPU 0.42s WALL ( 54 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 63 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 54 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.06s WALL ( 4128 calls)
cegterg : 6.02s CPU 6.36s WALL ( 1728 calls)
Called by *egterg:
cdiaghg : 2.87s CPU 3.03s WALL ( 7217 calls)
h_psi : 2.11s CPU 2.23s WALL ( 7569 calls)
g_psi : 0.02s CPU 0.02s WALL ( 5809 calls)
Called by h_psi:
h_psi:calbec : 0.09s CPU 0.10s WALL ( 7569 calls)
vloc_psi : 1.93s CPU 2.04s WALL ( 7569 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 7569 calls)
General routines
calbec : 0.09s CPU 0.10s WALL ( 9169 calls)
fft : 0.01s CPU 0.03s WALL ( 239 calls)
ffts : 0.00s CPU 0.00s WALL ( 54 calls)
fftw : 1.89s CPU 2.01s WALL ( 117898 calls)
Parallel routines
PWSCF : 6.88s CPU 7.33s WALL
This run was terminated on: 13:38: 7 2Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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