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Program PWSCF v.6.7GPU starts on 4Feb2021 at 15:28: 7
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
Serial version
Reading input from vc-md1.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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
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:
/users/fdossant/codes/gitlab_q-e/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 > 5.53 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 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.47E-04, avg # of iterations = 3.9
total cpu time spent up to now is 1.0 secs
total energy = -25.43994308 Ry
estimated scf accuracy < 0.01555474 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 1.2 secs
total energy = -25.44013476 Ry
estimated scf accuracy < 0.00087633 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.76E-06, avg # of iterations = 3.5
total cpu time spent up to now is 1.5 secs
total energy = -25.44016376 Ry
estimated scf accuracy < 0.00000574 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.74E-08, avg # of iterations = 3.2
total cpu time spent up to now is 1.8 secs
total energy = -25.44016731 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-09, avg # of iterations = 2.2
total cpu time spent up to now is 2.1 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.9958 4.5201 5.9669 5.9669 8.4358 11.0404 11.7603 11.7603
16.5646
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 13.5633
15.7172
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-4.3489 -2.4703 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 4.9861 7.1723 8.5436 10.8049 12.4704 13.9615
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 13.5636
15.7215
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
16.9049
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
17.3493
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.7123 -1.4720 3.0017 6.6928 7.7779 12.3035 13.0676 13.4305
16.0965
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-4.3489 -2.4702 4.7885 6.1555 7.8797 10.8150 12.5851 13.8263
17.7263
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
16.0964
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.3693 1.3045 4.9861 7.1723 8.5436 10.8049 12.4704 13.9615
15.3511
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
16.0966
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
16.0964
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 = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.9248 0.3919 5.3513 5.6503 9.2996 10.5306 11.7008 13.5633
15.7178
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
16.0965
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):
-5.8585 0.8364 5.8842 5.8842 7.4111 10.0629 10.0629 12.1195
17.3946
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.8491 -0.0495 2.4338 4.7832 7.5090 11.6829 12.0645 14.4761
17.7706
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
18.4778
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 4.7832 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 4.7832 7.5090 11.6829 12.0645 14.4761
17.7703
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 -2.4703 4.7885 6.1555 7.8797 10.8150 12.5851 13.8263
17.7262
the Fermi energy is 9.7242 ev
! total energy = -25.44016736 Ry
estimated scf accuracy < 4.0E-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 = -0.10322011 -0.05997817 -0.04251607
atom 2 type 1 force = 0.10322011 0.05997817 0.04251607
Total force = 0.179217 Total SCF correction = 0.000006
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.49
0.00123468 -0.00028467 -0.00020175 181.63 -41.88 -29.68
-0.00028467 0.00155918 -0.00011726 -41.88 229.36 -17.25
-0.00020175 -0.00011726 0.00164146 -29.68 -17.25 241.47
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) :
1.011830279 -0.002727642 -0.001933118
0.498662997 0.880422136 -0.001933332
0.498663232 0.289755456 0.831377484
new unit-cell volume = 255.9424 (a.u.)^3
new positions in cryst coord
As 0.288384589 0.288384557 0.288384435
As -0.288384589 -0.288384557 -0.288384435
new positions in cart coord (alat unit)
As 0.579409682 0.336674501 0.238641301
As -0.579409682 -0.336674501 -0.238641301
Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44016736
new unit-cell volume = 255.94243 a.u.^3 ( 37.92676 Ang^3 )
density = 6.55866 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.011830279 -0.002727642 -0.001933118
0.498662997 0.880422136 -0.001933332
0.498663232 0.289755456 0.831377484
ATOMIC_POSITIONS (crystal)
As 0.2883845894 0.2883845573 0.2883844348
As -0.2883845894 -0.2883845573 -0.2883844348
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.41304, renormalised to 10.00000
total cpu time spent up to now is 2.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 3.0 secs
total energy = -25.45861521 Ry
estimated scf accuracy < 0.00082302 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.23E-06, avg # of iterations = 3.3
total cpu time spent up to now is 3.3 secs
total energy = -25.46013527 Ry
estimated scf accuracy < 0.00062363 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.24E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -25.46010981 Ry
estimated scf accuracy < 0.00014966 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.50E-06, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -25.46009099 Ry
estimated scf accuracy < 0.00004098 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.10E-07, avg # of iterations = 2.0
total cpu time spent up to now is 4.1 secs
total energy = -25.46009812 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.62E-09, avg # of iterations = 3.3
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.1238 0.0720 0.0510 ( 531 PWs) bands (ev):
-7.1382 3.6962 5.5408 5.5408 7.8034 10.4005 11.1883 11.1883
15.8505
k = 0.1244 0.0723 0.3512 ( 522 PWs) bands (ev):
-6.1031 -0.0920 4.9495 5.2934 8.6218 9.7788 10.9550 12.8754
15.0279
k = 0.1227 0.0713-0.5495 ( 520 PWs) bands (ev):
-4.5980 -2.7941 4.4631 5.7109 7.2605 10.1671 11.8237 13.0626
17.0373
k = 0.1233 0.0716-0.2492 ( 525 PWs) bands (ev):
-6.5387 0.7870 4.6184 6.5834 7.9756 10.2979 11.5906 13.1961
14.7701
k = 0.1244 0.3554-0.0481 ( 522 PWs) bands (ev):
-6.1031 -0.0920 4.9495 5.2934 8.6218 9.7788 10.9550 12.8754
15.0278
k = 0.1250 0.3557 0.2521 ( 519 PWs) bands (ev):
-5.7317 0.5613 3.2355 3.9408 6.9285 9.9148 12.8598 13.0482
16.0008
k = 0.1233 0.3547-0.6486 ( 510 PWs) bands (ev):
-4.1075 -2.1854 2.0671 3.8452 7.4616 10.8730 12.7560 14.9545
16.4092
k = 0.1238 0.3550-0.3484 ( 521 PWs) bands (ev):
-4.9477 -1.8621 2.7443 6.1570 7.2481 11.5349 12.2792 12.8613
15.3166
k = 0.1227-0.4949 0.2492 ( 520 PWs) bands (ev):
-4.5980 -2.7941 4.4630 5.7109 7.2605 10.1671 11.8237 13.0626
17.0373
k = 0.1233-0.4945 0.5495 ( 510 PWs) bands (ev):
-4.1075 -2.1854 2.0670 3.8452 7.4616 10.8730 12.7560 14.9545
16.4091
k = 0.1215-0.4955-0.3512 ( 510 PWs) bands (ev):
-4.3337 -1.8243 3.2423 3.3826 5.5127 9.6605 15.0084 16.7388
17.3750
k = 0.1221-0.4952-0.0510 ( 521 PWs) bands (ev):
-4.9477 -1.8621 2.7443 6.1570 7.2481 11.5349 12.2792 12.8613
15.3166
k = 0.1233-0.2115 0.1501 ( 525 PWs) bands (ev):
-6.5387 0.7870 4.6184 6.5834 7.9756 10.2979 11.5906 13.1961
14.7701
k = 0.1238-0.2111 0.4504 ( 521 PWs) bands (ev):
-4.9477 -1.8621 2.7443 6.1569 7.2481 11.5349 12.2792 12.8613
15.3166
k = 0.1221-0.2121-0.4504 ( 521 PWs) bands (ev):
-4.9477 -1.8621 2.7443 6.1569 7.2481 11.5349 12.2792 12.8613
15.3166
k = 0.1227-0.2118-0.1501 ( 525 PWs) bands (ev):
-6.5387 0.7870 4.6184 6.5834 7.9756 10.2979 11.5906 13.1961
14.7701
k = 0.3703-0.0679-0.0481 ( 522 PWs) bands (ev):
-6.1031 -0.0920 4.9495 5.2934 8.6218 9.7788 10.9550 12.8754
15.0278
k = 0.3709-0.0676 0.2521 ( 519 PWs) bands (ev):
-5.7317 0.5613 3.2355 3.9408 6.9285 9.9148 12.8598 13.0483
16.0008
k = 0.3692-0.0686-0.6486 ( 510 PWs) bands (ev):
-4.1075 -2.1854 2.0670 3.8452 7.4616 10.8730 12.7560 14.9545
16.4092
k = 0.3698-0.0682-0.3484 ( 521 PWs) bands (ev):
-4.9477 -1.8621 2.7443 6.1569 7.2481 11.5349 12.2792 12.8613
15.3166
k = 0.3709 0.2155-0.1472 ( 519 PWs) bands (ev):
-5.7317 0.5613 3.2355 3.9408 6.9285 9.9148 12.8598 13.0482
16.0008
k = 0.3715 0.2159 0.1530 ( 522 PWs) bands (ev):
-6.0203 0.3366 5.4812 5.4812 6.7068 9.4596 9.4597 11.2679
16.7050
k = 0.3698 0.2149-0.7477 ( 520 PWs) bands (ev):
-5.0501 -0.5727 2.1765 4.4298 6.9026 10.9020 11.3377 13.7582
16.9831
k = 0.3703 0.2152-0.4475 ( 510 PWs) bands (ev):
-4.3337 -1.8243 3.2423 3.3826 5.5127 9.6605 15.0084 16.7388
17.3750
k = 0.3692-0.6347 0.1501 ( 510 PWs) bands (ev):
-4.1075 -2.1854 2.0670 3.8452 7.4616 10.8730 12.7560 14.9545
16.4091
k = 0.3698-0.6344 0.4504 ( 520 PWs) bands (ev):
-5.0501 -0.5727 2.1765 4.4298 6.9026 10.9020 11.3377 13.7582
16.9831
k = 0.3680-0.6354-0.4504 ( 520 PWs) bands (ev):
-5.0501 -0.5727 2.1765 4.4298 6.9026 10.9020 11.3377 13.7582
16.9831
k = 0.3686-0.6350-0.1501 ( 510 PWs) bands (ev):
-4.1075 -2.1854 2.0670 3.8452 7.4616 10.8730 12.7560 14.9545
16.4092
k = 0.3698-0.3513 0.0510 ( 521 PWs) bands (ev):
-4.9477 -1.8621 2.7443 6.1569 7.2482 11.5349 12.2792 12.8613
15.3166
k = 0.3703-0.3510 0.3512 ( 510 PWs) bands (ev):
-4.3337 -1.8243 3.2423 3.3826 5.5127 9.6605 15.0084 16.7388
17.3750
k = 0.3686-0.3520-0.5495 ( 510 PWs) bands (ev):
-4.1075 -2.1854 2.0670 3.8452 7.4616 10.8730 12.7560 14.9545
16.4092
k = 0.3692-0.3516-0.2492 ( 520 PWs) bands (ev):
-4.5980 -2.7941 4.4630 5.7109 7.2605 10.1671 11.8237 13.0626
17.0373
the Fermi energy is 9.1611 ev
! total energy = -25.46009827 Ry
estimated scf accuracy < 0.00000010 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.46009827 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.08519459 -0.04950330 -0.03508915
atom 2 type 1 force = 0.08519459 0.04950330 0.03508915
Total force = 0.147919 Total SCF correction = 0.000201
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 142.86
0.00086573 -0.00012313 -0.00008727 127.35 -18.11 -12.84
-0.00012313 0.00100609 -0.00005072 -18.11 148.00 -7.46
-0.00008727 -0.00005072 0.00104169 -12.84 -7.46 153.24
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
1.035619130 -0.006599459 -0.004677215
0.507078825 0.903007085 -0.004677729
0.507079323 0.294645509 0.853596660
new unit-cell volume = 276.9960 (a.u.)^3
new positions in cryst coord
As 0.284847387 0.284847344 0.284847091
As -0.284847387 -0.284847344 -0.284847091
new positions in cart coord (alat unit)
As 0.583873530 0.339268247 0.240479794
As -0.583873530 -0.339268247 -0.240479794
Ekin = 0.02014758 Ry T = 706.9 K Etot = -25.43995069
new unit-cell volume = 276.99597 a.u.^3 ( 41.04657 Ang^3 )
density = 6.06016 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.035619130 -0.006599459 -0.004677215
0.507078825 0.903007085 -0.004677729
0.507079323 0.294645509 0.853596660
ATOMIC_POSITIONS (crystal)
As 0.2848473872 0.2848473440 0.2848470909
As -0.2848473872 -0.2848473440 -0.2848470909
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.76004, renormalised to 10.00000
total cpu time spent up to now is 4.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.8
total cpu time spent up to now is 5.5 secs
total energy = -25.47746076 Ry
estimated scf accuracy < 0.00267850 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 3.0
total cpu time spent up to now is 5.9 secs
total energy = -25.48277430 Ry
estimated scf accuracy < 0.00223488 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.23E-05, avg # of iterations = 1.1
total cpu time spent up to now is 6.1 secs
total energy = -25.48267680 Ry
estimated scf accuracy < 0.00056650 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.66E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.4 secs
total energy = -25.48260181 Ry
estimated scf accuracy < 0.00016497 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.65E-06, avg # of iterations = 2.0
total cpu time spent up to now is 6.6 secs
total energy = -25.48262559 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-09, avg # of iterations = 4.3
total cpu time spent up to now is 7.0 secs
total energy = -25.48262605 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.97E-09, avg # of iterations = 2.1
total cpu time spent up to now is 7.3 secs
total energy = -25.48262611 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.51E-09, avg # of iterations = 2.0
total cpu time spent up to now is 7.6 secs
End of self-consistent calculation
k = 0.1214 0.0705 0.0500 ( 531 PWs) bands (ev):
-7.3948 2.1419 4.8146 4.8146 6.7376 9.2830 10.1571 10.1571
14.5881
k = 0.1227 0.0713 0.3418 ( 522 PWs) bands (ev):
-6.4252 -0.9940 4.2058 4.6925 7.4558 8.4363 9.6025 11.6662
13.8043
k = 0.1187 0.0690-0.5337 ( 520 PWs) bands (ev):
-5.0412 -3.3995 3.9127 4.8920 6.1723 8.9994 10.4179 11.5763
15.8412
k = 0.1201 0.0698-0.2418 ( 525 PWs) bands (ev):
-6.8433 -0.1799 3.9910 5.5447 6.9378 9.3870 10.0539 11.7999
13.7057
k = 0.1227 0.3461-0.0459 ( 522 PWs) bands (ev):
-6.4252 -0.9940 4.2058 4.6925 7.4558 8.4363 9.6025 11.6662
13.8042
k = 0.1240 0.3469 0.2459 ( 519 PWs) bands (ev):
-6.0753 -0.4994 2.6590 3.3357 5.8641 9.0457 11.4148 11.7459
14.3734
k = 0.1201 0.3446-0.6296 ( 510 PWs) bands (ev):
-4.5936 -2.8745 1.6099 3.1167 6.3917 9.5738 11.7641 13.5199
14.7129
k = 0.1214 0.3454-0.3378 ( 521 PWs) bands (ev):
-5.3716 -2.5742 2.2992 5.1811 6.2818 10.1413 10.8768 11.7946
13.9328
k = 0.1187-0.4807 0.2418 ( 520 PWs) bands (ev):
-5.0412 -3.3995 3.9127 4.8920 6.1723 8.9994 10.4179 11.5763
15.8412
k = 0.1201-0.4799 0.5337 ( 510 PWs) bands (ev):
-4.5936 -2.8745 1.6099 3.1167 6.3917 9.5739 11.7641 13.5199
14.7128
k = 0.1161-0.4822-0.3418 ( 510 PWs) bands (ev):
-4.8383 -2.4276 2.3702 2.8303 4.5967 8.9688 13.3676 14.9500
15.4162
k = 0.1174-0.4815-0.0500 ( 521 PWs) bands (ev):
-5.3716 -2.5742 2.2992 5.1811 6.2818 10.1413 10.8768 11.7946
13.9328
k = 0.1201-0.2051 0.1459 ( 525 PWs) bands (ev):
-6.8433 -0.1799 3.9910 5.5447 6.9378 9.3870 10.0539 11.7999
13.7057
k = 0.1214-0.2043 0.4377 ( 521 PWs) bands (ev):
-5.3716 -2.5742 2.2992 5.1811 6.2818 10.1413 10.8768 11.7946
13.9328
k = 0.1174-0.2066-0.4377 ( 521 PWs) bands (ev):
-5.3716 -2.5742 2.2992 5.1811 6.2818 10.1413 10.8768 11.7946
13.9328
k = 0.1187-0.2059-0.1459 ( 525 PWs) bands (ev):
-6.8433 -0.1799 3.9910 5.5447 6.9378 9.3870 10.0539 11.7999
13.7057
k = 0.3615-0.0648-0.0459 ( 522 PWs) bands (ev):
-6.4252 -0.9940 4.2058 4.6925 7.4558 8.4363 9.6025 11.6662
13.8042
k = 0.3628-0.0640 0.2459 ( 519 PWs) bands (ev):
-6.0753 -0.4994 2.6590 3.3357 5.8641 9.0457 11.4148 11.7459
14.3734
k = 0.3588-0.0663-0.6296 ( 510 PWs) bands (ev):
-4.5936 -2.8745 1.6099 3.1167 6.3917 9.5739 11.7641 13.5199
14.7128
k = 0.3602-0.0656-0.3378 ( 521 PWs) bands (ev):
-5.3716 -2.5742 2.2992 5.1811 6.2818 10.1413 10.8768 11.7946
13.9328
k = 0.3628 0.2108-0.1419 ( 519 PWs) bands (ev):
-6.0753 -0.4994 2.6590 3.3357 5.8641 9.0457 11.4148 11.7459
14.3734
k = 0.3641 0.2116 0.1500 ( 522 PWs) bands (ev):
-6.3135 -0.6753 4.8061 4.8061 5.6098 8.3792 8.3792 9.7425
15.4934
k = 0.3602 0.2093-0.7255 ( 520 PWs) bands (ev):
-5.4135 -1.5586 1.7274 3.8333 5.8426 9.5568 10.0396 12.4695
15.5960
k = 0.3615 0.2100-0.4337 ( 510 PWs) bands (ev):
-4.8383 -2.4277 2.3702 2.8303 4.5967 8.9688 13.3676 14.9500
15.4162
k = 0.3588-0.6160 0.1459 ( 510 PWs) bands (ev):
-4.5936 -2.8745 1.6099 3.1167 6.3917 9.5739 11.7641 13.5199
14.7128
k = 0.3602-0.6153 0.4377 ( 520 PWs) bands (ev):
-5.4135 -1.5586 1.7274 3.8333 5.8426 9.5568 10.0396 12.4695
15.5960
k = 0.3562-0.6176-0.4377 ( 520 PWs) bands (ev):
-5.4135 -1.5586 1.7274 3.8333 5.8426 9.5568 10.0396 12.4695
15.5960
k = 0.3575-0.6168-0.1459 ( 510 PWs) bands (ev):
-4.5936 -2.8745 1.6099 3.1167 6.3917 9.5738 11.7641 13.5199
14.7128
k = 0.3602-0.3404 0.0500 ( 521 PWs) bands (ev):
-5.3716 -2.5742 2.2992 5.1811 6.2818 10.1413 10.8768 11.7946
13.9328
k = 0.3615-0.3396 0.3418 ( 510 PWs) bands (ev):
-4.8384 -2.4276 2.3702 2.8303 4.5967 8.9688 13.3676 14.9500
15.4162
k = 0.3575-0.3420-0.5337 ( 510 PWs) bands (ev):
-4.5936 -2.8745 1.6099 3.1167 6.3917 9.5739 11.7641 13.5199
14.7128
k = 0.3588-0.3412-0.2418 ( 520 PWs) bands (ev):
-5.0412 -3.3995 3.9127 4.8920 6.1723 8.9994 10.4179 11.5763
15.8412
the Fermi energy is 8.0664 ev
! total energy = -25.48262613 Ry
estimated scf accuracy < 1.7E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.48262613 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.05291720 -0.03074842 -0.02179433
atom 2 type 1 force = 0.05291720 0.03074842 0.02179433
Total force = 0.091877 Total SCF correction = 0.000026
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 33.08
0.00030063 0.00008846 0.00006269 44.22 13.01 9.22
0.00008846 0.00019980 0.00003643 13.01 29.39 5.36
0.00006269 0.00003643 0.00017423 9.22 5.36 25.63
Entering Dynamics; it = 3 time = 0.01451 pico-seconds
new lattice vectors (alat unit) :
1.063074761 -0.008336130 -0.005908022
0.519165351 0.927720444 -0.005908747
0.519165994 0.301668494 0.877322928
new unit-cell volume = 300.7279 (a.u.)^3
new positions in cryst coord
As 0.280292612 0.280292550 0.280292230
As -0.280292612 -0.280292550 -0.280292230
new positions in cart coord (alat unit)
As 0.589008376 0.342251908 0.242594647
As -0.589008376 -0.342251908 -0.242594647
Ekin = 0.04388070 Ry T = 1123.3 K Etot = -25.43874543
new unit-cell volume = 300.72789 a.u.^3 ( 44.56328 Ang^3 )
density = 5.58192 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.063074761 -0.008336130 -0.005908022
0.519165351 0.927720444 -0.005908747
0.519165994 0.301668494 0.877322928
ATOMIC_POSITIONS (crystal)
As 0.2802926124 0.2802925498 0.2802922300
As -0.2802926124 -0.2802925498 -0.2802922300
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.78912, renormalised to 10.00000
total cpu time spent up to now is 7.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.3
total cpu time spent up to now is 8.6 secs
total energy = -25.48193378 Ry
estimated scf accuracy < 0.00304768 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.05E-05, avg # of iterations = 3.0
total cpu time spent up to now is 9.0 secs
total energy = -25.48791243 Ry
estimated scf accuracy < 0.00248685 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.49E-05, avg # of iterations = 1.0
total cpu time spent up to now is 9.2 secs
total energy = -25.48778743 Ry
estimated scf accuracy < 0.00062438 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.24E-06, avg # of iterations = 1.1
total cpu time spent up to now is 9.4 secs
total energy = -25.48773520 Ry
estimated scf accuracy < 0.00014370 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-06, avg # of iterations = 2.0
total cpu time spent up to now is 9.7 secs
total energy = -25.48775282 Ry
estimated scf accuracy < 0.00000089 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.94E-09, avg # of iterations = 4.0
total cpu time spent up to now is 10.0 secs
End of self-consistent calculation
k = 0.1184 0.0688 0.0488 ( 531 PWs) bands (ev):
-7.6458 0.5754 4.1579 4.1579 5.7046 8.2582 9.1299 9.1299
13.3804
k = 0.1200 0.0697 0.3325 ( 522 PWs) bands (ev):
-6.7414 -1.9314 3.4590 4.1692 6.3968 7.1292 8.2423 10.4586
12.6610
k = 0.1152 0.0670-0.5186 ( 520 PWs) bands (ev):
-5.4691 -4.0288 3.4277 4.0598 5.1388 7.8587 8.9793 9.9861
14.7444
k = 0.1168 0.0679-0.2349 ( 525 PWs) bands (ev):
-7.1414 -1.1814 3.4245 4.5658 5.8996 8.3817 8.7076 10.3916
12.6060
k = 0.1200 0.3368-0.0443 ( 522 PWs) bands (ev):
-6.7414 -1.9314 3.4590 4.1692 6.3968 7.1292 8.2423 10.4586
12.6610
k = 0.1216 0.3377 0.2394 ( 519 PWs) bands (ev):
-6.4143 -1.5995 2.1282 2.7939 4.7887 8.2692 10.0828 10.4646
12.7677
k = 0.1168 0.3350-0.6117 ( 510 PWs) bands (ev):
-5.0732 -3.5777 1.1723 2.3989 5.3389 8.3513 10.8114 12.0546
13.0636
k = 0.1184 0.3359-0.3280 ( 521 PWs) bands (ev):
-5.7892 -3.2913 1.8909 4.2029 5.3230 8.7352 9.5322 10.6584
12.6458
k = 0.1152-0.4672 0.2349 ( 520 PWs) bands (ev):
-5.4692 -4.0288 3.4277 4.0598 5.1388 7.8587 8.9794 9.9861
14.7444
k = 0.1168-0.4663 0.5186 ( 510 PWs) bands (ev):
-5.0732 -3.5777 1.1723 2.3989 5.3389 8.3514 10.8114 12.0546
13.0636
k = 0.1121-0.4690-0.3325 ( 510 PWs) bands (ev):
-5.3363 -3.0671 1.5323 2.3368 3.6876 8.3397 11.7351 13.1737
13.5102
k = 0.1136-0.4681-0.0488 ( 521 PWs) bands (ev):
-5.7892 -3.2913 1.8909 4.2029 5.3230 8.7352 9.5322 10.6584
12.6458
k = 0.1168-0.1992 0.1419 ( 525 PWs) bands (ev):
-7.1414 -1.1814 3.4245 4.5658 5.8996 8.3817 8.7076 10.3916
12.6060
k = 0.1184-0.1983 0.4256 ( 521 PWs) bands (ev):
-5.7892 -3.2913 1.8909 4.2029 5.3231 8.7352 9.5322 10.6584
12.6458
k = 0.1136-0.2010-0.4256 ( 521 PWs) bands (ev):
-5.7892 -3.2913 1.8909 4.2029 5.3230 8.7352 9.5322 10.6583
12.6458
k = 0.1152-0.2001-0.1419 ( 525 PWs) bands (ev):
-7.1414 -1.1814 3.4245 4.5658 5.8996 8.3817 8.7076 10.3916
12.6060
k = 0.3520-0.0625-0.0443 ( 522 PWs) bands (ev):
-6.7414 -1.9314 3.4590 4.1692 6.3968 7.1292 8.2423 10.4586
12.6610
k = 0.3536-0.0616 0.2394 ( 519 PWs) bands (ev):
-6.4143 -1.5995 2.1282 2.7939 4.7887 8.2692 10.0828 10.4646
12.7677
k = 0.3488-0.0644-0.6117 ( 510 PWs) bands (ev):
-5.0732 -3.5777 1.1723 2.3989 5.3390 8.3513 10.8114 12.0546
13.0636
k = 0.3504-0.0635-0.3280 ( 521 PWs) bands (ev):
-5.7892 -3.2913 1.8909 4.2029 5.3230 8.7352 9.5322 10.6584
12.6458
k = 0.3536 0.2055-0.1374 ( 519 PWs) bands (ev):
-6.4143 -1.5995 2.1282 2.7939 4.7887 8.2692 10.0828 10.4646
12.7677
k = 0.3552 0.2064 0.1463 ( 522 PWs) bands (ev):
-6.5977 -1.8144 4.2169 4.2169 4.7512 7.3154 7.3154 8.2455
14.3380
k = 0.3504 0.2036-0.7048 ( 520 PWs) bands (ev):
-5.7637 -2.5983 1.3099 3.3052 4.8342 8.3267 8.7678 11.2010
14.2702
k = 0.3520 0.2045-0.4211 ( 510 PWs) bands (ev):
-5.3363 -3.0671 1.5323 2.3368 3.6876 8.3397 11.7351 13.1737
13.5102
k = 0.3488-0.5985 0.1419 ( 510 PWs) bands (ev):
-5.0732 -3.5777 1.1723 2.3989 5.3389 8.3513 10.8114 12.0546
13.0636
k = 0.3504-0.5976 0.4256 ( 520 PWs) bands (ev):
-5.7637 -2.5983 1.3099 3.3052 4.8342 8.3267 8.7678 11.2009
14.2702
k = 0.3457-0.6004-0.4256 ( 520 PWs) bands (ev):
-5.7637 -2.5983 1.3099 3.3052 4.8342 8.3267 8.7678 11.2010
14.2702
k = 0.3473-0.5995-0.1419 ( 510 PWs) bands (ev):
-5.0732 -3.5777 1.1723 2.3989 5.3389 8.3513 10.8114 12.0546
13.0636
k = 0.3504-0.3305 0.0488 ( 521 PWs) bands (ev):
-5.7892 -3.2913 1.8909 4.2029 5.3231 8.7352 9.5322 10.6584
12.6458
k = 0.3520-0.3296 0.3325 ( 510 PWs) bands (ev):
-5.3364 -3.0671 1.5323 2.3368 3.6876 8.3397 11.7351 13.1737
13.5102
k = 0.3473-0.3324-0.5186 ( 510 PWs) bands (ev):
-5.0732 -3.5777 1.1723 2.3989 5.3389 8.3513 10.8114 12.0546
13.0636
k = 0.3488-0.3315-0.2349 ( 520 PWs) bands (ev):
-5.4692 -4.0288 3.4277 4.0598 5.1388 7.8587 8.9793 9.9861
14.7444
the Fermi energy is 6.7037 ev
! total energy = -25.48775402 Ry
estimated scf accuracy < 0.00000009 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.48775402 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02030069 -0.01179609 -0.00836084
atom 2 type 1 force = 0.02030069 0.01179609 0.00836084
Total force = 0.035247 Total SCF correction = 0.000179
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -49.59
-0.00016678 0.00019888 0.00014097 -24.53 29.26 20.74
0.00019888 -0.00039349 0.00008192 29.26 -57.88 12.05
0.00014097 0.00008192 -0.00045099 20.74 12.05 -66.34
Entering Dynamics; it = 4 time = 0.02177 pico-seconds
new lattice vectors (alat unit) :
1.088264800 -0.006817207 -0.004831307
0.532958451 0.948853373 -0.004832158
0.532959155 0.309683135 0.896906584
new unit-cell volume = 321.3352 (a.u.)^3
new positions in cryst coord
As 0.275529322 0.275529236 0.275528884
As -0.275529322 -0.275529236 -0.275528884
new positions in cart coord (alat unit)
As 0.593540139 0.344885153 0.244461103
As -0.593540139 -0.344885153 -0.244461103
Ekin = 0.04832544 Ry T = 1314.0 K Etot = -25.43942858
new unit-cell volume = 321.33525 a.u.^3 ( 47.61697 Ang^3 )
density = 5.22395 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.088264800 -0.006817207 -0.004831307
0.532958451 0.948853373 -0.004832158
0.532959155 0.309683135 0.896906584
ATOMIC_POSITIONS (crystal)
As 0.2755293220 0.2755292355 0.2755288840
As -0.2755293220 -0.2755292355 -0.2755288840
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.64128, renormalised to 10.00000
total cpu time spent up to now is 10.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.2
total cpu time spent up to now is 11.0 secs
total energy = -25.47507561 Ry
estimated scf accuracy < 0.00225984 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.26E-05, avg # of iterations = 3.0
total cpu time spent up to now is 11.4 secs
total energy = -25.47916106 Ry
estimated scf accuracy < 0.00160734 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-05, avg # of iterations = 1.0
total cpu time spent up to now is 11.6 secs
total energy = -25.47907594 Ry
estimated scf accuracy < 0.00038607 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.86E-06, avg # of iterations = 1.0
total cpu time spent up to now is 11.8 secs
total energy = -25.47906101 Ry
estimated scf accuracy < 0.00006338 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.34E-07, avg # of iterations = 2.0
total cpu time spent up to now is 12.1 secs
total energy = -25.47907015 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 4.6
total cpu time spent up to now is 12.5 secs
End of self-consistent calculation
k = 0.1155 0.0671 0.0476 ( 531 PWs) bands (ev):
-7.8375 -0.6332 3.7052 3.7052 4.8682 7.5623 8.3219 8.3219
12.4893
k = 0.1167 0.0678 0.3253 ( 522 PWs) bands (ev):
-6.9828 -2.6939 2.8840 3.8413 5.6549 6.1346 7.1516 9.4724
11.8704
k = 0.1130 0.0657-0.5079 ( 520 PWs) bands (ev):
-5.7896 -4.5419 3.1130 3.4002 4.3702 7.0009 7.8185 8.6781
13.9087
k = 0.1143 0.0664-0.2302 ( 525 PWs) bands (ev):
-7.3694 -1.9865 3.0367 3.8462 5.0988 7.3057 8.0002 9.2715
11.6989
k = 0.1167 0.3294-0.0437 ( 522 PWs) bands (ev):
-6.9828 -2.6939 2.8840 3.8413 5.6549 6.1346 7.1517 9.4724
11.8704
k = 0.1180 0.3301 0.2340 ( 519 PWs) bands (ev):
-6.6734 -2.4875 1.7624 2.4269 3.9197 7.7647 9.1079 9.4749
11.5216
k = 0.1143 0.3280-0.5992 ( 510 PWs) bands (ev):
-5.4391 -4.1446 0.8424 1.8525 4.5357 7.4419 10.0735 10.9120
11.8401
k = 0.1155 0.3287-0.3215 ( 521 PWs) bands (ev):
-6.1106 -3.8563 1.6073 3.4329 4.5905 7.5949 8.5249 9.7168
11.7470
k = 0.1130-0.4575 0.2302 ( 520 PWs) bands (ev):
-5.7896 -4.5419 3.1130 3.4002 4.3702 7.0009 7.8185 8.6781
13.9087
k = 0.1143-0.4568 0.5079 ( 510 PWs) bands (ev):
-5.4391 -4.1446 0.8424 1.8525 4.5357 7.4419 10.0735 10.9120
11.8401
k = 0.1105-0.4590-0.3253 ( 510 PWs) bands (ev):
-5.7203 -3.5961 0.9108 2.0039 2.9672 7.9253 10.4620 11.8050
12.0259
k = 0.1118-0.4582-0.0476 ( 521 PWs) bands (ev):
-6.1106 -3.8563 1.6073 3.4329 4.5905 7.5949 8.5249 9.7168
11.7470
k = 0.1143-0.1952 0.1389 ( 525 PWs) bands (ev):
-7.3694 -1.9864 3.0367 3.8462 5.0988 7.3057 8.0003 9.2715
11.6989
k = 0.1155-0.1945 0.4166 ( 521 PWs) bands (ev):
-6.1106 -3.8563 1.6073 3.4329 4.5905 7.5949 8.5249 9.7168
11.7470
k = 0.1118-0.1966-0.4166 ( 521 PWs) bands (ev):
-6.1106 -3.8563 1.6073 3.4329 4.5905 7.5949 8.5249 9.7168
11.7470
k = 0.1130-0.1959-0.1389 ( 525 PWs) bands (ev):
-7.3694 -1.9864 3.0367 3.8462 5.0988 7.3057 8.0002 9.2715
11.6989
k = 0.3440-0.0617-0.0437 ( 522 PWs) bands (ev):
-6.9828 -2.6939 2.8840 3.8413 5.6549 6.1346 7.1516 9.4724
11.8704
k = 0.3452-0.0610 0.2340 ( 519 PWs) bands (ev):
-6.6734 -2.4875 1.7624 2.4269 3.9197 7.7647 9.1078 9.4749
11.5216
k = 0.3415-0.0631-0.5992 ( 510 PWs) bands (ev):
-5.4391 -4.1446 0.8424 1.8525 4.5357 7.4419 10.0735 10.9120
11.8401
k = 0.3428-0.0624-0.3215 ( 521 PWs) bands (ev):
-6.1106 -3.8563 1.6073 3.4329 4.5905 7.5949 8.5249 9.7168
11.7470
k = 0.3452 0.2006-0.1350 ( 519 PWs) bands (ev):
-6.6734 -2.4876 1.7624 2.4269 3.9197 7.7647 9.1079 9.4749
11.5216
k = 0.3465 0.2013 0.1427 ( 522 PWs) bands (ev):
-6.8060 -2.7904 3.8371 3.8371 4.2513 6.4903 6.4903 7.0969
13.4791
k = 0.3428 0.1992-0.6906 ( 520 PWs) bands (ev):
-6.0152 -3.4651 1.0162 2.9553 4.0745 7.4691 7.7871 10.2297
13.2792
k = 0.3440 0.1999-0.4128 ( 510 PWs) bands (ev):
-5.7202 -3.5961 0.9108 2.0039 2.9672 7.9253 10.4620 11.8050
12.0259
k = 0.3415-0.5863 0.1389 ( 510 PWs) bands (ev):
-5.4391 -4.1446 0.8424 1.8525 4.5357 7.4419 10.0735 10.9120
11.8401
k = 0.3428-0.5856 0.4166 ( 520 PWs) bands (ev):
-6.0152 -3.4651 1.0162 2.9553 4.0745 7.4691 7.7871 10.2296
13.2792
k = 0.3391-0.5878-0.4166 ( 520 PWs) bands (ev):
-6.0152 -3.4651 1.0162 2.9553 4.0745 7.4691 7.7871 10.2297
13.2792
k = 0.3403-0.5871-0.1389 ( 510 PWs) bands (ev):
-5.4391 -4.1446 0.8424 1.8525 4.5357 7.4419 10.0735 10.9120
11.8401
k = 0.3428-0.3240 0.0476 ( 521 PWs) bands (ev):
-6.1106 -3.8563 1.6073 3.4329 4.5905 7.5949 8.5249 9.7168
11.7470
k = 0.3440-0.3233 0.3253 ( 510 PWs) bands (ev):
-5.7203 -3.5961 0.9108 2.0039 2.9672 7.9253 10.4620 11.8049
12.0259
k = 0.3403-0.3255-0.5079 ( 510 PWs) bands (ev):
-5.4391 -4.1446 0.8424 1.8525 4.5357 7.4419 10.0735 10.9120
11.8401
k = 0.3415-0.3247-0.2302 ( 520 PWs) bands (ev):
-5.7896 -4.5419 3.1130 3.4002 4.3702 7.0009 7.8185 8.6781
13.9087
the Fermi energy is 5.8948 ev
! total energy = -25.47907062 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00000003 Ry
internal energy E=F+TS = -25.47907065 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00619614 0.00360044 0.00255219
atom 2 type 1 force = -0.00619614 -0.00360044 -0.00255219
Total force = 0.010758 Total SCF correction = 0.000081
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -98.15
-0.00048413 0.00021377 0.00015152 -71.22 31.45 22.29
0.00021377 -0.00072780 0.00008805 31.45 -107.06 12.95
0.00015152 0.00008805 -0.00078961 22.29 12.95 -116.16
Entering Dynamics; it = 5 time = 0.02903 pico-seconds
new lattice vectors (alat unit) :
1.107876975 -0.002270062 -0.001608202
0.546620434 0.963640759 -0.001609112
0.546621140 0.317621607 0.909791938
new unit-cell volume = 335.4107 (a.u.)^3
new positions in cryst coord
As 0.271122900 0.271122797 0.271122422
As -0.271122900 -0.271122797 -0.271122422
new positions in cart coord (alat unit)
As 0.596773327 0.346763852 0.245792707
As -0.596773327 -0.346763852 -0.245792707
Ekin = 0.03860048 Ry T = 1324.1 K Etot = -25.44047015
new unit-cell volume = 335.41070 a.u.^3 ( 49.70274 Ang^3 )
density = 5.00473 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.107876975 -0.002270062 -0.001608202
0.546620434 0.963640759 -0.001609112
0.546621140 0.317621607 0.909791938
ATOMIC_POSITIONS (crystal)
As 0.2711228998 0.2711227974 0.2711224223
As -0.2711228998 -0.2711227974 -0.2711224223
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.41963, renormalised to 10.00000
total cpu time spent up to now is 12.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.2
total cpu time spent up to now is 13.5 secs
total energy = -25.46468725 Ry
estimated scf accuracy < 0.00115156 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.15E-05, avg # of iterations = 3.0
total cpu time spent up to now is 13.8 secs
total energy = -25.46646663 Ry
estimated scf accuracy < 0.00062612 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.26E-06, avg # of iterations = 1.0
total cpu time spent up to now is 14.1 secs
total energy = -25.46643365 Ry
estimated scf accuracy < 0.00014059 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 1.0
total cpu time spent up to now is 14.3 secs
total energy = -25.46643428 Ry
estimated scf accuracy < 0.00001454 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.45E-07, avg # of iterations = 2.0
total cpu time spent up to now is 14.6 secs
End of self-consistent calculation
k = 0.1130 0.0657 0.0466 ( 531 PWs) bands (ev):
-7.9482 -1.3980 3.4774 3.4774 4.2841 7.2231 7.8058 7.8058
11.9606
k = 0.1134 0.0659 0.3210 ( 522 PWs) bands (ev):
-7.1225 -3.1935 2.5219 3.7242 5.2361 5.5177 6.4075 8.8011
11.4526
k = 0.1122 0.0652-0.5024 ( 520 PWs) bands (ev):
-5.9697 -4.8765 2.9688 2.9822 3.8981 6.4860 7.0298 7.7765
13.2834
k = 0.1126 0.0654-0.2279 ( 525 PWs) bands (ev):
-7.5023 -2.5002 2.8462 3.3964 4.6057 6.5392 7.6486 8.5304
11.0676
k = 0.1134 0.3247-0.0441 ( 522 PWs) bands (ev):
-7.1225 -3.1935 2.5219 3.7242 5.2361 5.5177 6.4075 8.8011
11.4526
k = 0.1138 0.3250 0.2303 ( 519 PWs) bands (ev):
-6.8230 -3.0727 1.5784 2.2499 3.3203 7.5566 8.5210 8.8533
10.7034
k = 0.1126 0.3243-0.5931 ( 510 PWs) bands (ev):
-5.6513 -4.5123 0.6427 1.5100 4.0363 6.8808 9.5892 10.2059
11.1148
k = 0.1130 0.3245-0.3186 ( 521 PWs) bands (ev):
-6.3016 -4.2086 1.4648 2.9250 4.1387 6.8033 7.8984 9.1092
11.2396
k = 0.1122-0.4524 0.2279 ( 520 PWs) bands (ev):
-5.9697 -4.8765 2.9688 2.9822 3.8981 6.4860 7.0299 7.7765
13.2834
k = 0.1126-0.4522 0.5024 ( 510 PWs) bands (ev):
-5.6513 -4.5123 0.6427 1.5100 4.0363 6.8809 9.5891 10.2059
11.1148
k = 0.1114-0.4529-0.3210 ( 510 PWs) bands (ev):
-5.9512 -3.9365 0.5243 1.8457 2.4818 7.7540 9.6373 10.9224
11.0365
k = 0.1118-0.4527-0.0466 ( 521 PWs) bands (ev):
-6.3016 -4.2086 1.4648 2.9250 4.1387 6.8033 7.8984 9.1092
11.2396
k = 0.1126-0.1934 0.1372 ( 525 PWs) bands (ev):
-7.5023 -2.5002 2.8462 3.3963 4.6057 6.5391 7.6486 8.5305
11.0676
k = 0.1130-0.1931 0.4117 ( 521 PWs) bands (ev):
-6.3016 -4.2086 1.4648 2.9250 4.1387 6.8033 7.8984 9.1092
11.2397
k = 0.1118-0.1938-0.4117 ( 521 PWs) bands (ev):
-6.3016 -4.2086 1.4648 2.9250 4.1387 6.8033 7.8984 9.1091
11.2396
k = 0.1122-0.1936-0.1372 ( 525 PWs) bands (ev):
-7.5023 -2.5002 2.8462 3.3963 4.6057 6.5391 7.6486 8.5304
11.0676
k = 0.3383-0.0623-0.0441 ( 522 PWs) bands (ev):
-7.1225 -3.1935 2.5219 3.7242 5.2361 5.5177 6.4075 8.8011
11.4526
k = 0.3387-0.0620 0.2303 ( 519 PWs) bands (ev):
-6.8230 -3.0727 1.5784 2.2499 3.3203 7.5566 8.5210 8.8533
10.7034
k = 0.3375-0.0627-0.5931 ( 510 PWs) bands (ev):
-5.6513 -4.5123 0.6427 1.5100 4.0363 6.8808 9.5892 10.2059
11.1148
k = 0.3379-0.0625-0.3186 ( 521 PWs) bands (ev):
-6.3016 -4.2086 1.4648 2.9250 4.1387 6.8033 7.8984 9.1092
11.2396
k = 0.3387 0.1968-0.1348 ( 519 PWs) bands (ev):
-6.8230 -3.0727 1.5784 2.2499 3.3203 7.5566 8.5210 8.8533
10.7034
k = 0.3391 0.1970 0.1397 ( 522 PWs) bands (ev):
-6.9134 -3.4776 3.6790 3.6791 4.0549 5.9656 5.9657 6.3767
12.9577
k = 0.3379 0.1963-0.6837 ( 520 PWs) bands (ev):
-6.1359 -4.0730 0.8631 2.7965 3.5996 7.0098 7.1662 9.6414
12.6579
k = 0.3383 0.1966-0.4093 ( 510 PWs) bands (ev):
-5.9512 -3.9365 0.5243 1.8457 2.4818 7.7540 9.6373 10.9224
11.0365
k = 0.3375-0.5804 0.1372 ( 510 PWs) bands (ev):
-5.6513 -4.5123 0.6427 1.5100 4.0363 6.8809 9.5891 10.2059
11.1148
k = 0.3379-0.5801 0.4117 ( 520 PWs) bands (ev):
-6.1359 -4.0730 0.8631 2.7965 3.5996 7.0098 7.1662 9.6413
12.6579
k = 0.3367-0.5808-0.4117 ( 520 PWs) bands (ev):
-6.1359 -4.0730 0.8631 2.7965 3.5996 7.0098 7.1662 9.6414
12.6579
k = 0.3371-0.5806-0.1372 ( 510 PWs) bands (ev):
-5.6513 -4.5123 0.6427 1.5100 4.0363 6.8808 9.5891 10.2059
11.1148
k = 0.3379-0.3213 0.0466 ( 521 PWs) bands (ev):
-6.3016 -4.2086 1.4648 2.9250 4.1387 6.8033 7.8984 9.1092
11.2397
k = 0.3383-0.3211 0.3210 ( 510 PWs) bands (ev):
-5.9512 -3.9365 0.5243 1.8457 2.4818 7.7540 9.6373 10.9224
11.0365
k = 0.3371-0.3218-0.5024 ( 510 PWs) bands (ev):
-5.6513 -4.5123 0.6427 1.5100 4.0363 6.8808 9.5891 10.2059
11.1148
k = 0.3375-0.3215-0.2279 ( 520 PWs) bands (ev):
-5.9697 -4.8765 2.9688 2.9822 3.8981 6.4860 7.0298 7.7765
13.2834
the Fermi energy is 5.3769 ev
! total energy = -25.46643709 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00002761 Ry
internal energy E=F+TS = -25.46646470 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.02469149 0.01434747 0.01016964
atom 2 type 1 force = -0.02469149 -0.01434747 -0.01016964
Total force = 0.042871 Total SCF correction = 0.000089
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -122.92
-0.00068361 0.00017748 0.00012580 -100.56 26.11 18.51
0.00017748 -0.00088593 0.00007310 26.11 -130.32 10.75
0.00012580 0.00007310 -0.00093724 18.51 10.75 -137.87
Entering Dynamics; it = 6 time = 0.03628 pico-seconds
new lattice vectors (alat unit) :
1.120147267 0.004647135 0.003294794
0.558705987 0.970875936 0.003293881
0.558706657 0.324644089 0.914994939
new unit-cell volume = 341.1882 (a.u.)^3
new positions in cryst coord
As 0.267402768 0.267402660 0.267402251
As -0.267402768 -0.267402660 -0.267402251
new positions in cart coord (alat unit)
As 0.598329365 0.347668024 0.246433536
As -0.598329365 -0.347668024 -0.246433536
Ekin = 0.02538990 Ry T = 1237.4 K Etot = -25.44104719
new unit-cell volume = 341.18823 a.u.^3 ( 50.55888 Ang^3 )
density = 4.91998 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.120147267 0.004647135 0.003294794
0.558705987 0.970875936 0.003293881
0.558706657 0.324644089 0.914994939
ATOMIC_POSITIONS (crystal)
As 0.2674027684 0.2674026596 0.2674022510
As -0.2674027684 -0.2674026596 -0.2674022510
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.16933, renormalised to 10.00000
total cpu time spent up to now is 14.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.6
total cpu time spent up to now is 15.5 secs
total energy = -25.45724626 Ry
estimated scf accuracy < 0.00026940 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.69E-06, avg # of iterations = 2.6
total cpu time spent up to now is 15.8 secs
total energy = -25.45754584 Ry
estimated scf accuracy < 0.00008182 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.18E-07, avg # of iterations = 1.0
total cpu time spent up to now is 16.1 secs
total energy = -25.45753987 Ry
estimated scf accuracy < 0.00001837 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.84E-07, avg # of iterations = 2.0
total cpu time spent up to now is 16.3 secs
End of self-consistent calculation
k = 0.1112 0.0646 0.0458 ( 531 PWs) bands (ev):
-7.9698 -1.7316 3.4698 3.4698 3.9688 7.2163 7.6043 7.6043
11.7742
k = 0.1104 0.0641 0.3197 ( 522 PWs) bands (ev):
-7.1509 -3.4028 2.3626 3.8072 5.1047 5.2824 6.0188 8.4814
11.3648
k = 0.1128 0.0655-0.5020 ( 520 PWs) bands (ev):
-5.9988 -5.0081 2.7640 3.0267 3.7103 6.3090 6.6229 7.2840
12.8947
k = 0.1120 0.0651-0.2281 ( 525 PWs) bands (ev):
-7.5306 -2.6945 2.8491 3.1859 4.4183 6.1352 7.5938 8.1780
10.7321
k = 0.1104 0.3229-0.0453 ( 522 PWs) bands (ev):
-7.1509 -3.4028 2.3626 3.8072 5.1047 5.2824 6.0188 8.4813
11.3648
k = 0.1096 0.3224 0.2285 ( 519 PWs) bands (ev):
-6.8533 -3.3382 1.5642 2.2576 2.9984 7.6339 8.3151 8.6107
10.2921
k = 0.1120 0.3238-0.5931 ( 510 PWs) bands (ev):
-5.6974 -4.6557 0.5785 1.3584 3.8311 6.6596 9.3928 9.9466
10.8324
k = 0.1112 0.3233-0.3192 ( 521 PWs) bands (ev):
-6.3489 -4.3276 1.4606 2.6770 3.9574 6.3705 7.6389 8.8843
11.0681
k = 0.1128-0.4519 0.2281 ( 520 PWs) bands (ev):
-5.9988 -5.0081 2.7640 3.0268 3.7103 6.3090 6.6229 7.2840
12.8947
k = 0.1120-0.4524 0.5020 ( 510 PWs) bands (ev):
-5.6974 -4.6557 0.5785 1.3584 3.8311 6.6596 9.3928 9.9466
10.8324
k = 0.1144-0.4510-0.3197 ( 510 PWs) bands (ev):
-6.0166 -4.0507 0.3430 1.8574 2.2308 7.8171 9.2574 10.4378
10.5972
k = 0.1136-0.4515-0.0458 ( 521 PWs) bands (ev):
-6.3489 -4.3276 1.4606 2.6770 3.9575 6.3705 7.6389 8.8843
11.0680
k = 0.1120-0.1937 0.1369 ( 525 PWs) bands (ev):
-7.5306 -2.6945 2.8491 3.1859 4.4183 6.1352 7.5939 8.1781
10.7321
k = 0.1112-0.1941 0.4108 ( 521 PWs) bands (ev):
-6.3489 -4.3276 1.4606 2.6770 3.9574 6.3706 7.6388 8.8842
11.0681
k = 0.1136-0.1927-0.4108 ( 521 PWs) bands (ev):
-6.3489 -4.3276 1.4606 2.6770 3.9574 6.3706 7.6388 8.8842
11.0681
k = 0.1128-0.1932-0.1369 ( 525 PWs) bands (ev):
-7.5306 -2.6945 2.8491 3.1859 4.4183 6.1352 7.5938 8.1780
10.7321
k = 0.3352-0.0640-0.0453 ( 522 PWs) bands (ev):
-7.1509 -3.4028 2.3626 3.8072 5.1047 5.2824 6.0188 8.4814
11.3648
k = 0.3344-0.0644 0.2285 ( 519 PWs) bands (ev):
-6.8533 -3.3382 1.5642 2.2576 2.9984 7.6339 8.3151 8.6107
10.2921
k = 0.3368-0.0630-0.5931 ( 510 PWs) bands (ev):
-5.6974 -4.6557 0.5785 1.3584 3.8311 6.6596 9.3928 9.9466
10.8324
k = 0.3360-0.0635-0.3192 ( 521 PWs) bands (ev):
-6.3489 -4.3276 1.4606 2.6770 3.9574 6.3705 7.6388 8.8842
11.0680
k = 0.3344 0.1943-0.1365 ( 519 PWs) bands (ev):
-6.8533 -3.3382 1.5642 2.2576 2.9984 7.6339 8.3151 8.6107
10.2921
k = 0.3336 0.1938 0.1374 ( 522 PWs) bands (ev):
-6.9150 -3.8503 3.7316 3.7317 4.1127 5.7515 5.7516 6.0902
12.7601
k = 0.3360 0.1952-0.6843 ( 520 PWs) bands (ev):
-6.1195 -4.4012 0.8471 2.8212 3.4081 6.9093 6.9216 9.4553
12.3728
k = 0.3352 0.1948-0.4104 ( 510 PWs) bands (ev):
-6.0166 -4.0508 0.3430 1.8574 2.2308 7.8171 9.2574 10.4378
10.5972
k = 0.3368-0.5805 0.1369 ( 510 PWs) bands (ev):
-5.6974 -4.6557 0.5785 1.3584 3.8311 6.6596 9.3928 9.9466
10.8324
k = 0.3360-0.5810 0.4108 ( 520 PWs) bands (ev):
-6.1195 -4.4012 0.8471 2.8212 3.4081 6.9093 6.9216 9.4553
12.3728
k = 0.3384-0.5796-0.4108 ( 520 PWs) bands (ev):
-6.1195 -4.4012 0.8471 2.8212 3.4081 6.9093 6.9216 9.4553
12.3728
k = 0.3376-0.5801-0.1369 ( 510 PWs) bands (ev):
-5.6974 -4.6557 0.5785 1.3584 3.8311 6.6596 9.3928 9.9466
10.8324
k = 0.3360-0.3222 0.0458 ( 521 PWs) bands (ev):
-6.3489 -4.3276 1.4606 2.6770 3.9575 6.3705 7.6388 8.8843
11.0681
k = 0.3352-0.3227 0.3197 ( 510 PWs) bands (ev):
-6.0166 -4.0507 0.3430 1.8574 2.2308 7.8171 9.2574 10.4378
10.5971
k = 0.3376-0.3213-0.5020 ( 510 PWs) bands (ev):
-5.6974 -4.6557 0.5785 1.3584 3.8311 6.6596 9.3928 9.9466
10.8324
k = 0.3368-0.3218-0.2281 ( 520 PWs) bands (ev):
-5.9988 -5.0081 2.7640 3.0267 3.7103 6.3090 6.6229 7.2840
12.8947
the Fermi energy is 5.1936 ev
! total energy = -25.45754249 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00011586 Ry
internal energy E=F+TS = -25.45765836 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.03531885 0.02052235 0.01454632
atom 2 type 1 force = -0.03531885 -0.02052235 -0.01454632
Total force = 0.061322 Total SCF correction = 0.000095
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -132.23
-0.00078960 0.00012761 0.00009045 -116.15 18.77 13.31
0.00012761 -0.00093507 0.00005256 18.77 -137.55 7.73
0.00009045 0.00005256 -0.00097197 13.31 7.73 -142.98
Entering Dynamics; it = 7 time = 0.04354 pico-seconds
new lattice vectors (alat unit) :
1.124182209 0.013333491 0.009451743
0.568250637 0.970080208 0.009450883
0.568251221 0.330190151 0.912204942
new unit-cell volume = 337.9817 (a.u.)^3
new positions in cryst coord
As 0.264514755 0.264514627 0.264514161
As -0.264514755 -0.264514627 -0.264514161
new positions in cart coord (alat unit)
As 0.597983882 0.347467281 0.246291148
As -0.597983882 -0.347467281 -0.246291148
Ekin = 0.01623184 Ry T = 1126.1 K Etot = -25.44131065
new unit-cell volume = 337.98175 a.u.^3 ( 50.08373 Ang^3 )
density = 4.96666 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.124182209 0.013333491 0.009451743
0.568250637 0.970080208 0.009450883
0.568251221 0.330190151 0.912204942
ATOMIC_POSITIONS (crystal)
As 0.2645147553 0.2645146271 0.2645141611
As -0.2645147553 -0.2645146271 -0.2645141611
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.90513, renormalised to 10.00000
total cpu time spent up to now is 16.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 17.2 secs
total energy = -25.45631572 Ry
estimated scf accuracy < 0.00006929 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.93E-07, avg # of iterations = 2.8
total cpu time spent up to now is 17.5 secs
total energy = -25.45640341 Ry
estimated scf accuracy < 0.00003394 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.39E-07, avg # of iterations = 1.0
total cpu time spent up to now is 17.8 secs
total energy = -25.45640337 Ry
estimated scf accuracy < 0.00000669 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.69E-08, avg # of iterations = 1.2
total cpu time spent up to now is 18.0 secs
total energy = -25.45640317 Ry
estimated scf accuracy < 0.00000129 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.29E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.3 secs
End of self-consistent calculation
k = 0.1101 0.0639 0.0453 ( 531 PWs) bands (ev):
-7.8957 -1.6576 3.6902 3.6902 3.9261 7.5344 7.7330 7.7331
11.9100
k = 0.1077 0.0626 0.3213 ( 522 PWs) bands (ev):
-7.0602 -3.3142 2.3924 4.0910 5.2551 5.4166 5.9830 8.5260
11.5841
k = 0.1147 0.0666-0.5066 ( 520 PWs) bands (ev):
-5.8666 -4.9245 2.7717 3.2507 3.7989 6.4644 6.5862 7.1737
12.7935
k = 0.1124 0.0653-0.2307 ( 525 PWs) bands (ev):
-7.4464 -2.5578 3.0525 3.1975 4.5141 6.0873 7.8417 8.2080
10.6918
k = 0.1077 0.3239-0.0473 ( 522 PWs) bands (ev):
-7.0602 -3.3142 2.3924 4.0910 5.2551 5.4166 5.9830 8.5260
11.5842
k = 0.1054 0.3226 0.2286 ( 519 PWs) bands (ev):
-6.7563 -3.2881 1.7139 2.4559 2.9490 8.0066 8.4889 8.7523
10.2608
k = 0.1124 0.3266-0.5993 ( 510 PWs) bands (ev):
-5.5675 -4.5604 0.6551 1.3823 3.9024 6.7786 9.5348 10.1269
10.9230
k = 0.1101 0.3252-0.3233 ( 521 PWs) bands (ev):
-6.2421 -4.2011 1.5984 2.6760 4.0272 6.2876 7.7433 9.0552
11.2021
k = 0.1147-0.4560 0.2307 ( 520 PWs) bands (ev):
-5.8666 -4.9244 2.7717 3.2507 3.7989 6.4645 6.5862 7.1737
12.7935
k = 0.1124-0.4573 0.5066 ( 510 PWs) bands (ev):
-5.5675 -4.5604 0.6551 1.3823 3.9024 6.7786 9.5347 10.1269
10.9230
k = 0.1193-0.4533-0.3213 ( 510 PWs) bands (ev):
-5.9067 -3.9159 0.3381 2.0448 2.2032 8.1057 9.3065 10.3407
10.6797
k = 0.1170-0.4546-0.0453 ( 521 PWs) bands (ev):
-6.2421 -4.2011 1.5984 2.6760 4.0272 6.2876 7.7433 9.0552
11.2021
k = 0.1124-0.1960 0.1380 ( 525 PWs) bands (ev):
-7.4464 -2.5578 3.0525 3.1974 4.5141 6.0873 7.8417 8.2080
10.6918
k = 0.1101-0.1974 0.4140 ( 521 PWs) bands (ev):
-6.2421 -4.2011 1.5984 2.6759 4.0272 6.2876 7.7433 9.0552
11.2021
k = 0.1170-0.1933-0.4140 ( 521 PWs) bands (ev):
-6.2421 -4.2011 1.5984 2.6759 4.0272 6.2876 7.7433 9.0552
11.2021
k = 0.1147-0.1947-0.1380 ( 525 PWs) bands (ev):
-7.4464 -2.5578 3.0525 3.1975 4.5141 6.0873 7.8417 8.2080
10.6918
k = 0.3348-0.0668-0.0473 ( 522 PWs) bands (ev):
-7.0602 -3.3142 2.3924 4.0910 5.2551 5.4166 5.9830 8.5260
11.5842
k = 0.3325-0.0681 0.2286 ( 519 PWs) bands (ev):
-6.7563 -3.2881 1.7139 2.4560 2.9490 8.0066 8.4889 8.7523
10.2608
k = 0.3394-0.0641-0.5993 ( 510 PWs) bands (ev):
-5.5675 -4.5604 0.6551 1.3823 3.9024 6.7786 9.5347 10.1269
10.9230
k = 0.3371-0.0654-0.3233 ( 521 PWs) bands (ev):
-6.2421 -4.2011 1.5984 2.6759 4.0272 6.2876 7.7433 9.0552
11.2021
k = 0.3325 0.1932-0.1400 ( 519 PWs) bands (ev):
-6.7563 -3.2881 1.7139 2.4559 2.9490 8.0066 8.4889 8.7523
10.2607
k = 0.3302 0.1918 0.1360 ( 522 PWs) bands (ev):
-6.8064 -3.9219 3.9996 3.9996 4.4256 5.8530 5.8530 6.2299
12.8760
k = 0.3371 0.1959-0.6920 ( 520 PWs) bands (ev):
-5.9623 -4.4517 0.9706 3.0351 3.4999 7.0138 7.1981 9.6842
12.3953
k = 0.3348 0.1945-0.4160 ( 510 PWs) bands (ev):
-5.9067 -3.9159 0.3381 2.0448 2.2032 8.1057 9.3065 10.3407
10.6797
k = 0.3394-0.5867 0.1380 ( 510 PWs) bands (ev):
-5.5675 -4.5604 0.6551 1.3823 3.9024 6.7786 9.5347 10.1269
10.9230
k = 0.3371-0.5880 0.4140 ( 520 PWs) bands (ev):
-5.9623 -4.4517 0.9706 3.0351 3.4999 7.0138 7.1981 9.6842
12.3953
k = 0.3440-0.5840-0.4140 ( 520 PWs) bands (ev):
-5.9623 -4.4517 0.9706 3.0351 3.4999 7.0138 7.1980 9.6842
12.3953
k = 0.3417-0.5854-0.1380 ( 510 PWs) bands (ev):
-5.5675 -4.5604 0.6551 1.3823 3.9024 6.7786 9.5347 10.1269
10.9230
k = 0.3371-0.3267 0.0453 ( 521 PWs) bands (ev):
-6.2421 -4.2011 1.5984 2.6759 4.0272 6.2876 7.7433 9.0552
11.2021
k = 0.3348-0.3281 0.3213 ( 510 PWs) bands (ev):
-5.9067 -3.9158 0.3381 2.0448 2.2032 8.1057 9.3065 10.3407
10.6797
k = 0.3417-0.3241-0.5066 ( 510 PWs) bands (ev):
-5.5675 -4.5604 0.6551 1.3823 3.9024 6.7786 9.5347 10.1269
10.9230
k = 0.3394-0.3254-0.2307 ( 520 PWs) bands (ev):
-5.8666 -4.9244 2.7717 3.2507 3.7989 6.4644 6.5862 7.1737
12.7935
the Fermi energy is 5.3358 ev
! total energy = -25.45640347 Ry
estimated scf accuracy < 0.00000006 Ry
smearing contrib. (-TS) = 0.00011751 Ry
internal energy E=F+TS = -25.45652098 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04054087 0.02355684 0.01669735
atom 2 type 1 force = -0.04054087 -0.02355684 -0.01669735
Total force = 0.070389 Total SCF correction = 0.000111
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -131.00
-0.00082544 0.00007597 0.00005384 -121.43 11.18 7.92
0.00007597 -0.00091204 0.00003129 11.18 -134.17 4.60
0.00005384 0.00003129 -0.00093401 7.92 4.60 -137.40
Entering Dynamics; it = 8 time = 0.05080 pico-seconds
new lattice vectors (alat unit) :
1.119539540 0.023338294 0.016543158
0.574643812 0.961092555 0.016542416
0.574644248 0.333905024 0.901375820
new unit-cell volume = 325.8660 (a.u.)^3
new positions in cryst coord
As 0.262504442 0.262504292 0.262503752
As -0.262504442 -0.262504292 -0.262503752
new positions in cart coord (alat unit)
As 0.595576840 0.346068648 0.245299642
As -0.595576840 -0.346068648 -0.245299642
Ekin = 0.01495677 Ry T = 1040.2 K Etot = -25.44144670
new unit-cell volume = 325.86598 a.u.^3 ( 48.28836 Ang^3 )
density = 5.15132 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.119539540 0.023338294 0.016543158
0.574643812 0.961092555 0.016542416
0.574644248 0.333905024 0.901375820
ATOMIC_POSITIONS (crystal)
As 0.2625044420 0.2625042918 0.2625037518
As -0.2625044420 -0.2625042918 -0.2625037518
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.62821, renormalised to 10.00000
total cpu time spent up to now is 18.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.0
total cpu time spent up to now is 19.2 secs
total energy = -25.46206054 Ry
estimated scf accuracy < 0.00086683 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.67E-06, avg # of iterations = 3.0
total cpu time spent up to now is 19.5 secs
total energy = -25.46327375 Ry
estimated scf accuracy < 0.00045208 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.52E-06, avg # of iterations = 1.0
total cpu time spent up to now is 19.8 secs
total energy = -25.46328688 Ry
estimated scf accuracy < 0.00008107 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.11E-07, avg # of iterations = 1.0
total cpu time spent up to now is 20.0 secs
total energy = -25.46327112 Ry
estimated scf accuracy < 0.00003346 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.35E-07, avg # of iterations = 2.0
total cpu time spent up to now is 20.3 secs
total energy = -25.46327592 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 4.1
total cpu time spent up to now is 20.6 secs
total energy = -25.46327615 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 1.0
total cpu time spent up to now is 20.9 secs
total energy = -25.46327615 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 1.0
total cpu time spent up to now is 21.1 secs
total energy = -25.46327604 Ry
estimated scf accuracy < 0.00000024 Ry
iteration # 9 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 1.0
total cpu time spent up to now is 21.4 secs
End of self-consistent calculation
k = 0.1097 0.0637 0.0452 ( 531 PWs) bands (ev):
-7.7148 -1.1823 4.1709 4.1709 4.1723 8.2051 8.2222 8.2222
12.3717
k = 0.1056 0.0613 0.3260 ( 522 PWs) bands (ev):
-6.8374 -2.9159 2.6119 4.6036 5.7364 5.9078 6.3086 8.9526
12.1305
k = 0.1179 0.0685-0.5165 ( 520 PWs) bands (ev):
-5.5542 -4.6121 2.9892 3.6827 4.1764 6.9179 6.9723 7.4290
13.0000
k = 0.1138 0.0661-0.2357 ( 525 PWs) bands (ev):
-7.2372 -2.0677 3.4339 3.4854 4.8848 6.4021 8.4265 8.6289
10.9518
k = 0.1056 0.3279-0.0501 ( 522 PWs) bands (ev):
-6.8374 -2.9159 2.6119 4.6036 5.7364 5.9078 6.3086 8.9526
12.1305
k = 0.1015 0.3255 0.2308 ( 519 PWs) bands (ev):
-6.5180 -2.9210 2.0432 2.8715 3.1750 8.7216 9.0510 9.3048
10.6210
k = 0.1138 0.3327-0.6118 ( 510 PWs) bands (ev):
-5.2422 -4.2079 0.8863 1.5799 4.2513 7.2613 10.0662 10.7642
11.3643
k = 0.1097 0.3303-0.3309 ( 521 PWs) bands (ev):
-5.9649 -3.8082 1.8982 2.9185 4.3450 6.5532 8.2329 9.6484
11.6518
k = 0.1179-0.4647 0.2357 ( 520 PWs) bands (ev):
-5.5542 -4.6121 2.9892 3.6827 4.1764 6.9179 6.9723 7.4290
13.0000
k = 0.1138-0.4671 0.5165 ( 510 PWs) bands (ev):
-5.2422 -4.2079 0.8863 1.5799 4.2513 7.2613 10.0661 10.7642
11.3643
k = 0.1261-0.4599-0.3260 ( 510 PWs) bands (ev):
-5.6032 -3.5052 0.4977 2.3976 2.4334 8.6169 9.7900 10.6995
11.2424
k = 0.1220-0.4623-0.0452 ( 521 PWs) bands (ev):
-5.9649 -3.8082 1.8982 2.9185 4.3450 6.5532 8.2329 9.6484
11.6518
k = 0.1138-0.2005 0.1404 ( 525 PWs) bands (ev):
-7.2372 -2.0676 3.4339 3.4854 4.8848 6.4021 8.4265 8.6289
10.9518
k = 0.1097-0.2029 0.4213 ( 521 PWs) bands (ev):
-5.9649 -3.8082 1.8982 2.9185 4.3450 6.5532 8.2329 9.6484
11.6518
k = 0.1220-0.1957-0.4213 ( 521 PWs) bands (ev):
-5.9649 -3.8082 1.8982 2.9185 4.3450 6.5532 8.2329 9.6484
11.6518
k = 0.1179-0.1981-0.1404 ( 525 PWs) bands (ev):
-7.2372 -2.0676 3.4339 3.4854 4.8848 6.4021 8.4265 8.6289
10.9518
k = 0.3372-0.0707-0.0501 ( 522 PWs) bands (ev):
-6.8374 -2.9159 2.6119 4.6036 5.7364 5.9078 6.3086 8.9526
12.1305
k = 0.3331-0.0731 0.2308 ( 519 PWs) bands (ev):
-6.5180 -2.9210 2.0432 2.8715 3.1750 8.7216 9.0510 9.3048
10.6210
k = 0.3454-0.0659-0.6118 ( 510 PWs) bands (ev):
-5.2422 -4.2079 0.8863 1.5799 4.2513 7.2613 10.0662 10.7642
11.3643
k = 0.3413-0.0683-0.3309 ( 521 PWs) bands (ev):
-5.9649 -3.8082 1.8982 2.9185 4.3450 6.5532 8.2329 9.6484
11.6518
k = 0.3331 0.1935-0.1454 ( 519 PWs) bands (ev):
-6.5180 -2.9210 2.0432 2.8715 3.1750 8.7216 9.0510 9.3048
10.6210
k = 0.3290 0.1912 0.1355 ( 522 PWs) bands (ev):
-6.5748 -3.7135 4.5159 4.5159 5.0546 6.2897 6.2897 6.8032
13.3195
k = 0.3413 0.1983-0.7071 ( 520 PWs) bands (ev):
-5.6505 -4.2298 1.2530 3.4665 3.8924 7.4960 7.8749 10.3631
12.7290
k = 0.3372 0.1959-0.4262 ( 510 PWs) bands (ev):
-5.6032 -3.5052 0.4977 2.3976 2.4334 8.6169 9.7900 10.6995
11.2424
k = 0.3454-0.5991 0.1404 ( 510 PWs) bands (ev):
-5.2422 -4.2079 0.8863 1.5799 4.2513 7.2613 10.0661 10.7642
11.3643
k = 0.3413-0.6015 0.4213 ( 520 PWs) bands (ev):
-5.6505 -4.2298 1.2530 3.4665 3.8924 7.4960 7.8749 10.3631
12.7290
k = 0.3536-0.5943-0.4213 ( 520 PWs) bands (ev):
-5.6505 -4.2298 1.2531 3.4665 3.8924 7.4960 7.8748 10.3631
12.7290
k = 0.3495-0.5967-0.1404 ( 510 PWs) bands (ev):
-5.2422 -4.2079 0.8863 1.5799 4.2513 7.2613 10.0662 10.7642
11.3643
k = 0.3413-0.3349 0.0452 ( 521 PWs) bands (ev):
-5.9649 -3.8082 1.8982 2.9185 4.3450 6.5532 8.2329 9.6484
11.6518
k = 0.3372-0.3373 0.3260 ( 510 PWs) bands (ev):
-5.6032 -3.5052 0.4977 2.3976 2.4334 8.6169 9.7900 10.6995
11.2423
k = 0.3495-0.3301-0.5165 ( 510 PWs) bands (ev):
-5.2422 -4.2079 0.8863 1.5799 4.2513 7.2613 10.0661 10.7642
11.3643
k = 0.3454-0.3325-0.2357 ( 520 PWs) bands (ev):
-5.5542 -4.6121 2.9892 3.6827 4.1764 6.9179 6.9723 7.4290
13.0000
the Fermi energy is 5.8221 ev
! total energy = -25.46327603 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00011760 Ry
internal energy E=F+TS = -25.46339363 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04371856 0.02540331 0.01800616
atom 2 type 1 force = -0.04371856 -0.02540331 -0.01800616
Total force = 0.075906 Total SCF correction = 0.000199
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -119.04
-0.00079915 0.00001172 0.00000830 -117.56 1.72 1.22
0.00001172 -0.00081251 0.00000483 1.72 -119.53 0.71
0.00000830 0.00000483 -0.00081590 1.22 0.71 -120.02
Entering Dynamics; it = 9 time = 0.05805 pico-seconds
new lattice vectors (alat unit) :
1.106097380 0.034182484 0.024229480
0.577408956 0.944044323 0.024228945
0.577409190 0.335511828 0.882743969
new unit-cell volume = 305.6995 (a.u.)^3
new positions in cryst coord
As 0.261400474 0.261400301 0.261399667
As -0.261400474 -0.261400301 -0.261399667
new positions in cart coord (alat unit)
As 0.591003824 0.343411468 0.243416031
As -0.591003824 -0.343411468 -0.243416031
Ekin = 0.02180343 Ry T = 1005.8 K Etot = -25.44147260
new unit-cell volume = 305.69950 a.u.^3 ( 45.29999 Ang^3 )
density = 5.49114 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.106097380 0.034182484 0.024229480
0.577408956 0.944044323 0.024228945
0.577409190 0.335511828 0.882743969
ATOMIC_POSITIONS (crystal)
As 0.2614004736 0.2614003007 0.2613996673
As -0.2614004736 -0.2614003007 -0.2613996673
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.34034, renormalised to 10.00000
total cpu time spent up to now is 21.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.3
total cpu time spent up to now is 22.3 secs
total energy = -25.47157668 Ry
estimated scf accuracy < 0.00270529 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.71E-05, avg # of iterations = 3.0
total cpu time spent up to now is 22.7 secs
total energy = -25.47498279 Ry
estimated scf accuracy < 0.00130108 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.30E-05, avg # of iterations = 1.0
total cpu time spent up to now is 22.9 secs
total energy = -25.47504649 Ry
estimated scf accuracy < 0.00019203 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.92E-06, avg # of iterations = 1.2
total cpu time spent up to now is 23.2 secs
total energy = -25.47501674 Ry
estimated scf accuracy < 0.00007057 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.06E-07, avg # of iterations = 2.0
total cpu time spent up to now is 23.4 secs
total energy = -25.47502738 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-09, avg # of iterations = 4.2
total cpu time spent up to now is 23.8 secs
total energy = -25.47502783 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-09, avg # of iterations = 1.0
total cpu time spent up to now is 24.1 secs
total energy = -25.47502762 Ry
estimated scf accuracy < 0.00000037 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 24.3 secs
End of self-consistent calculation
k = 0.1100 0.0639 0.0453 ( 531 PWs) bands (ev):
-7.4169 -0.2961 4.7627 4.9614 4.9614 9.1190 9.1190 9.2684
12.4385
k = 0.1038 0.0603 0.3340 ( 522 PWs) bands (ev):
-6.4705 -2.1839 3.0364 5.3812 6.6138 6.7896 7.0373 9.7945
13.0599
k = 0.1225 0.0712-0.5320 ( 520 PWs) bands (ev):
-5.0418 -4.0534 3.4329 4.3619 4.8834 7.6459 7.8777 8.0596
13.5374
k = 0.1163 0.0676-0.2433 ( 525 PWs) bands (ev):
-6.8908 -1.1859 3.9170 4.1905 5.5474 7.1093 9.3864 9.4747
11.5526
k = 0.1038 0.3351-0.0537 ( 522 PWs) bands (ev):
-6.4705 -2.1839 3.0364 5.3812 6.6138 6.7896 7.0373 9.7945
13.0600
k = 0.0976 0.3315 0.2350 ( 519 PWs) bands (ev):
-6.1262 -2.2233 2.5803 3.5450 3.7164 9.7508 10.0784 10.3200
11.4744
k = 0.1163 0.3423-0.6310 ( 510 PWs) bands (ev):
-4.7013 -3.5701 1.2968 1.9666 4.9058 8.1551 11.0350 11.8780
12.2083
k = 0.1100 0.3387-0.3423 ( 521 PWs) bands (ev):
-5.4999 -3.1200 2.3861 3.4290 4.9287 7.1899 9.1485 10.7147
12.4615
k = 0.1225-0.4784 0.2433 ( 520 PWs) bands (ev):
-5.0419 -4.0533 3.4329 4.3619 4.8834 7.6459 7.8777 8.0596
13.5374
k = 0.1163-0.4820 0.5320 ( 510 PWs) bands (ev):
-4.7013 -3.5701 1.2968 1.9666 4.9058 8.1551 11.0350 11.8780
12.2083
k = 0.1349-0.4712-0.3340 ( 510 PWs) bands (ev):
-5.0836 -2.7908 0.8358 2.8378 3.0611 9.3320 10.7423 11.6055
12.3067
k = 0.1287-0.4748-0.0453 ( 521 PWs) bands (ev):
-5.4999 -3.1200 2.3861 3.4290 4.9287 7.1899 9.1485 10.7147
12.4615
k = 0.1163-0.2072 0.1443 ( 525 PWs) bands (ev):
-6.8908 -1.1859 3.9170 4.1905 5.5474 7.1093 9.3864 9.4747
11.5526
k = 0.1100-0.2108 0.4330 ( 521 PWs) bands (ev):
-5.4999 -3.1200 2.3861 3.4290 4.9287 7.1899 9.1485 10.7147
12.4615
k = 0.1287-0.2000-0.4330 ( 521 PWs) bands (ev):
-5.4999 -3.1200 2.3861 3.4290 4.9287 7.1899 9.1485 10.7147
12.4615
k = 0.1225-0.2036-0.1443 ( 525 PWs) bands (ev):
-6.8908 -1.1859 3.9170 4.1905 5.5474 7.1093 9.3864 9.4747
11.5526
k = 0.3425-0.0757-0.0537 ( 522 PWs) bands (ev):
-6.4705 -2.1839 3.0364 5.3812 6.6138 6.7895 7.0373 9.7945
13.0600
k = 0.3363-0.0793 0.2350 ( 519 PWs) bands (ev):
-6.1262 -2.2233 2.5803 3.5451 3.7164 9.7509 10.0784 10.3200
11.4744
k = 0.3550-0.0685-0.6310 ( 510 PWs) bands (ev):
-4.7013 -3.5701 1.2968 1.9666 4.9058 8.1551 11.0350 11.8780
12.2083
k = 0.3488-0.0721-0.3423 ( 521 PWs) bands (ev):
-5.4999 -3.1200 2.3861 3.4290 4.9287 7.1899 9.1485 10.7147
12.4615
k = 0.3363 0.1954-0.1527 ( 519 PWs) bands (ev):
-6.1262 -2.2233 2.5803 3.5451 3.7164 9.7509 10.0784 10.3200
11.4743
k = 0.3301 0.1918 0.1360 ( 522 PWs) bands (ev):
-6.2125 -3.2328 5.3290 5.3290 6.0955 7.1049 7.1049 7.8643
14.1252
k = 0.3488 0.2027-0.7300 ( 520 PWs) bands (ev):
-5.1785 -3.7234 1.7265 4.1572 4.6343 8.4006 9.0207 11.5519
13.4088
k = 0.3425 0.1990-0.4413 ( 510 PWs) bands (ev):
-5.0836 -2.7908 0.8358 2.8378 3.0611 9.3320 10.7423 11.6055
12.3067
k = 0.3550-0.6180 0.1443 ( 510 PWs) bands (ev):
-4.7013 -3.5701 1.2968 1.9666 4.9058 8.1551 11.0350 11.8780
12.2083
k = 0.3488-0.6217 0.4330 ( 520 PWs) bands (ev):
-5.1785 -3.7234 1.7265 4.1572 4.6343 8.4006 9.0207 11.5519
13.4087
k = 0.3674-0.6108-0.4330 ( 520 PWs) bands (ev):
-5.1785 -3.7234 1.7265 4.1572 4.6343 8.4006 9.0207 11.5519
13.4088
k = 0.3612-0.6144-0.1443 ( 510 PWs) bands (ev):
-4.7013 -3.5701 1.2968 1.9666 4.9058 8.1551 11.0350 11.8780
12.2083
k = 0.3488-0.3469 0.0453 ( 521 PWs) bands (ev):
-5.4999 -3.1200 2.3861 3.4290 4.9287 7.1899 9.1485 10.7147
12.4615
k = 0.3425-0.3505 0.3340 ( 510 PWs) bands (ev):
-5.0836 -2.7908 0.8358 2.8378 3.0611 9.3320 10.7423 11.6056
12.3067
k = 0.3612-0.3397-0.5320 ( 510 PWs) bands (ev):
-4.7013 -3.5701 1.2968 1.9666 4.9058 8.1551 11.0350 11.8780
12.2083
k = 0.3550-0.3433-0.2433 ( 520 PWs) bands (ev):
-5.0419 -4.0533 3.4329 4.3619 4.8834 7.6459 7.8777 8.0596
13.5374
the Fermi energy is 6.7017 ev
! total energy = -25.47502768 Ry
estimated scf accuracy < 4.7E-09 Ry
smearing contrib. (-TS) = 0.00011651 Ry
internal energy E=F+TS = -25.47514418 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.04522116 0.02627644 0.01862515
atom 2 type 1 force = -0.04522116 -0.02627644 -0.01862515
Total force = 0.078515 Total SCF correction = 0.000047
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -90.32
-0.00067020 -0.00006568 -0.00004656 -98.59 -9.66 -6.85
-0.00006568 -0.00059532 -0.00002705 -9.66 -87.58 -3.98
-0.00004656 -0.00002705 -0.00057633 -6.85 -3.98 -84.78
Entering Dynamics; it = 10 time = 0.06531 pico-seconds
new lattice vectors (alat unit) :
1.084613954 0.045277664 0.032093628
0.576410326 0.919885589 0.032093374
0.576410294 0.334931662 0.857343973
new unit-cell volume = 279.5353 (a.u.)^3
new positions in cryst coord
As 0.261227891 0.261227696 0.261226955
As -0.261227891 -0.261227696 -0.261226955
new positions in cart coord (alat unit)
As 0.584479663 0.339620560 0.240728784
As -0.584479663 -0.339620560 -0.240728784
Ekin = 0.03354929 Ry T = 1024.8 K Etot = -25.44147839
new unit-cell volume = 279.53535 a.u.^3 ( 41.42286 Ang^3 )
density = 6.00511 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.084613954 0.045277664 0.032093628
0.576410326 0.919885589 0.032093374
0.576410294 0.334931662 0.857343973
ATOMIC_POSITIONS (crystal)
As 0.2612278913 0.2612276958 0.2612269550
As -0.2612278913 -0.2612276958 -0.2612269550
Maximum number of iterations reached, stopping
Writing output data file ./pwscf.save/
init_run : 0.22s CPU 0.22s WALL ( 1 calls)
electrons : 21.06s CPU 21.74s WALL ( 10 calls)
update_pot : 0.87s CPU 0.87s WALL ( 9 calls)
forces : 0.42s CPU 0.43s WALL ( 10 calls)
stress : 1.11s CPU 1.12s WALL ( 10 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 17.98s CPU 18.57s WALL ( 63 calls)
sum_band : 2.93s CPU 2.97s WALL ( 63 calls)
v_of_rho : 0.10s CPU 0.11s WALL ( 72 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 63 calls)
Called by c_bands:
init_us_2 : 0.45s CPU 0.46s WALL ( 4704 calls)
cegterg : 17.62s CPU 18.16s WALL ( 2016 calls)
Called by *egterg:
cdiaghg : 0.80s CPU 0.82s WALL ( 7610 calls)
h_psi : 15.67s CPU 16.15s WALL ( 7962 calls)
g_psi : 0.18s CPU 0.19s WALL ( 5914 calls)
Called by h_psi:
h_psi:calbec : 0.17s CPU 0.17s WALL ( 7962 calls)
vloc_psi : 15.27s CPU 15.74s WALL ( 7962 calls)
add_vuspsi : 0.14s CPU 0.14s WALL ( 7962 calls)
General routines
calbec : 0.18s CPU 0.20s WALL ( 9562 calls)
fft : 0.04s CPU 0.04s WALL ( 266 calls)
ffts : 0.01s CPU 0.01s WALL ( 63 calls)
fftw : 15.73s CPU 16.17s WALL ( 130184 calls)
PWSCF : 23.74s CPU 24.62s WALL
This run was terminated on: 15:28:32 4Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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