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Program PWSCF v.6.7GPU starts on 2Feb2021 at 13:38:27
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-relax3.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.= 1.0E-04
force convergence thresh. = 1.0E-03
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.5772212 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 > 1.57 MB
Estimated total dynamical RAM > 6.26 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 = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.5
total cpu time spent up to now is 0.3 secs
total energy = -25.43995310 Ry
estimated scf accuracy < 0.01555703 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 0.4 secs
total energy = -25.44012498 Ry
estimated scf accuracy < 0.00088730 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.87E-06, avg # of iterations = 1.8
total cpu time spent up to now is 0.5 secs
total energy = -25.44015956 Ry
estimated scf accuracy < 0.00000521 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.21E-08, avg # of iterations = 3.1
total cpu time spent up to now is 0.6 secs
total energy = -25.44016728 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.81E-09, avg # of iterations = 1.5
total cpu time spent up to now is 0.7 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.9959 4.5199 5.9668 5.9668 8.4358 11.0403 11.7603 11.7603
16.5645
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.9249 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
15.7167
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-4.3489 -2.4703 4.7884 6.1554 7.8797 10.8149 12.5850 13.8262
17.7262
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-6.3694 1.3043 4.9860 7.1722 8.5435 10.8048 12.4703 13.9614
15.3510
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.9249 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
15.7172
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1266 3.5658 4.2978 7.5160 10.4216 13.7076 13.7748
16.9047
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
17.3491
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4721 3.0017 6.6927 7.7778 12.3035 13.0676 13.4305
16.0963
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-4.3489 -2.4704 4.7884 6.1554 7.8797 10.8149 12.5850 13.8262
17.7262
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
17.3491
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.0541 -1.5061 3.7085 3.7298 6.0244 10.0592 15.9114 17.7152
18.4777
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4721 3.0017 6.6927 7.7778 12.3035 13.0676 13.4305
16.0963
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.3694 1.3043 4.9861 7.1722 8.5435 10.8048 12.4703 13.9614
15.3510
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4721 3.0017 6.6927 7.7778 12.3035 13.0676 13.4305
16.0963
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4721 3.0017 6.6927 7.7778 12.3035 13.0676 13.4305
16.0963
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-6.3694 1.3043 4.9860 7.1722 8.5435 10.8048 12.4703 13.9614
15.3510
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.9249 0.3918 5.3512 5.6502 9.2996 10.5304 11.7007 13.5632
15.7169
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1266 3.5658 4.2978 7.5160 10.4216 13.7076 13.7748
16.9047
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
17.3491
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4721 3.0017 6.6927 7.7778 12.3035 13.0676 13.4305
16.0963
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.5427 1.1266 3.5658 4.2978 7.5160 10.4216 13.7076 13.7748
16.9047
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.8585 0.8363 5.8841 5.8841 7.4111 10.0629 10.0629 12.1194
17.3945
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.8492 -0.0497 2.4338 4.7832 7.5089 11.6828 12.0644 14.4760
17.7702
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.0541 -1.5061 3.7085 3.7298 6.0244 10.0592 15.9114 17.7152
18.4777
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
17.3491
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0497 2.4338 4.7832 7.5089 11.6828 12.0644 14.4760
17.7702
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0497 2.4338 4.7832 7.5089 11.6828 12.0644 14.4760
17.7702
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
17.3491
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4721 3.0017 6.6927 7.7778 12.3035 13.0676 13.4305
16.0963
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.0541 -1.5061 3.7085 3.7298 6.0244 10.0592 15.9114 17.7152
18.4777
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2467 8.0540 11.6204 13.3234 15.7203
17.3491
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-4.3489 -2.4704 4.7884 6.1554 7.8797 10.8149 12.5850 13.8262
17.7262
the Fermi energy is 9.6631 ev
! total energy = -25.44016736 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.44016736 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 7.72808218 Ry
hartree contribution = 1.22169935 Ry
xc contribution = -6.50441992 Ry
ewald contribution = -27.88552896 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.10321813 -0.05997641 -0.04251237
atom 2 type 1 force = 0.10321813 0.05997641 0.04251237
Total force = 0.179212 Total SCF correction = 0.000013
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 217.54
0.00123509 -0.00028462 -0.00020175 181.69 -41.87 -29.68
-0.00028462 0.00155953 -0.00011722 -41.87 229.42 -17.24
-0.00020175 -0.00011722 0.00164183 -29.68 -17.24 241.52
BFGS Geometry Optimization
Energy error = 0.0E+00
Gradient error = 1.0E-01
Cell gradient error = 1.6E-03
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -25.4401673560 Ry
new trust radius = 0.1298825944 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 273.57435 a.u.^3 ( 40.53954 Ang^3 )
density = 6.13595 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.030877272 -0.007115507 -0.005043718
0.504282438 0.899142791 -0.005043577
0.504282347 0.293020858 0.850071859
ATOMIC_POSITIONS (crystal)
As 0.2826124468 0.2826124511 0.2826124624
As -0.2826124468 -0.2826124511 -0.2826124624
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 11.03090, renormalised to 10.00000
total cpu time spent up to now is 0.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.9
total cpu time spent up to now is 1.0 secs
total energy = -25.47728565 Ry
estimated scf accuracy < 0.00507936 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.08E-05, avg # of iterations = 3.1
total cpu time spent up to now is 1.1 secs
total energy = -25.48676586 Ry
estimated scf accuracy < 0.00433087 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.33E-05, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -25.48660110 Ry
estimated scf accuracy < 0.00097265 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 9.73E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.2 secs
total energy = -25.48650477 Ry
estimated scf accuracy < 0.00026349 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.63E-06, avg # of iterations = 2.6
total cpu time spent up to now is 1.4 secs
total energy = -25.48655824 Ry
estimated scf accuracy < 0.00000251 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.51E-08, avg # of iterations = 2.1
total cpu time spent up to now is 1.5 secs
total energy = -25.48655870 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 1.5 secs
total energy = -25.48655879 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 1.6 secs
End of self-consistent calculation
k = 0.1220 0.0709 0.0502 ( 531 PWs) bands (ev):
-7.2730 2.2869 5.0422 5.0422 6.9073 9.5376 10.3838 10.3838
14.6597
k = 0.1234 0.0717 0.3432 ( 522 PWs) bands (ev):
-6.2823 -0.8520 4.3358 4.9767 7.6865 8.5615 9.6221 11.9331
13.9340
k = 0.1191 0.0692-0.5357 ( 520 PWs) bands (ev):
-4.8737 -3.2673 4.1657 5.0069 6.3102 9.2342 10.4185 11.6361
16.1381
k = 0.1206 0.0700-0.2427 ( 525 PWs) bands (ev):
-6.7200 0.0195 4.2085 5.6908 7.0524 9.7001 10.1592 11.9481
13.8705
k = 0.1234 0.3476-0.0460 ( 522 PWs) bands (ev):
-6.2823 -0.8520 4.3358 4.9767 7.6865 8.5615 9.6221 11.9331
13.9340
k = 0.1249 0.3484 0.2470 ( 519 PWs) bands (ev):
-5.9136 -0.3514 2.7965 3.5201 5.8875 9.3589 11.6623 11.9513
14.3957
k = 0.1206 0.3459-0.6319 ( 510 PWs) bands (ev):
-4.4001 -2.7153 1.7326 3.1868 6.4969 9.7747 12.0135 13.7562
14.8121
k = 0.1220 0.3467-0.3389 ( 521 PWs) bands (ev):
-5.2248 -2.3973 2.4902 5.2348 6.4410 10.2388 11.1193 12.0034
14.0430
k = 0.1191-0.4825 0.2427 ( 520 PWs) bands (ev):
-4.8737 -3.2673 4.1657 5.0069 6.3102 9.2342 10.4185 11.6361
16.1381
k = 0.1206-0.4817 0.5357 ( 510 PWs) bands (ev):
-4.4001 -2.7153 1.7326 3.1868 6.4969 9.7747 12.0135 13.7562
14.8121
k = 0.1162-0.4842-0.3432 ( 510 PWs) bands (ev):
-4.6714 -2.2058 2.3724 3.0121 4.6417 9.2662 13.5074 15.1142
15.5042
k = 0.1177-0.4833-0.0502 ( 521 PWs) bands (ev):
-5.2248 -2.3973 2.4902 5.2348 6.4410 10.2388 11.1193 12.0034
14.0430
k = 0.1206-0.2058 0.1465 ( 525 PWs) bands (ev):
-6.7200 0.0195 4.2085 5.6908 7.0524 9.7001 10.1592 11.9481
13.8705
k = 0.1220-0.2050 0.4394 ( 521 PWs) bands (ev):
-5.2248 -2.3973 2.4902 5.2348 6.4410 10.2388 11.1193 12.0034
14.0430
k = 0.1177-0.2075-0.4394 ( 521 PWs) bands (ev):
-5.2248 -2.3973 2.4902 5.2348 6.4410 10.2388 11.1193 12.0034
14.0430
k = 0.1191-0.2066-0.1465 ( 525 PWs) bands (ev):
-6.7200 0.0195 4.2085 5.6908 7.0524 9.7001 10.1592 11.9481
13.8705
k = 0.3631-0.0649-0.0460 ( 522 PWs) bands (ev):
-6.2823 -0.8520 4.3358 4.9767 7.6865 8.5615 9.6221 11.9331
13.9340
k = 0.3645-0.0640 0.2470 ( 519 PWs) bands (ev):
-5.9136 -0.3514 2.7965 3.5201 5.8875 9.3589 11.6623 11.9513
14.3957
k = 0.3602-0.0666-0.6319 ( 510 PWs) bands (ev):
-4.4001 -2.7153 1.7326 3.1868 6.4969 9.7747 12.0135 13.7562
14.8121
k = 0.3617-0.0657-0.3389 ( 521 PWs) bands (ev):
-5.2248 -2.3973 2.4902 5.2348 6.4410 10.2388 11.1193 12.0034
14.0430
k = 0.3645 0.2118-0.1422 ( 519 PWs) bands (ev):
-5.9136 -0.3514 2.7965 3.5201 5.8875 9.3589 11.6623 11.9513
14.3957
k = 0.3660 0.2127 0.1507 ( 522 PWs) bands (ev):
-6.1277 -0.6896 5.0549 5.0549 5.9418 8.4855 8.4855 9.8231
15.7279
k = 0.3617 0.2101-0.7281 ( 520 PWs) bands (ev):
-5.1967 -1.5132 1.8547 4.0503 5.9454 9.8232 10.1483 12.7570
15.7094
k = 0.3631 0.2110-0.4352 ( 510 PWs) bands (ev):
-4.6714 -2.2058 2.3724 3.0121 4.6417 9.2662 13.5074 15.1142
15.5042
k = 0.3602-0.6183 0.1465 ( 510 PWs) bands (ev):
-4.4001 -2.7153 1.7326 3.1868 6.4969 9.7747 12.0135 13.7562
14.8121
k = 0.3617-0.6174 0.4394 ( 520 PWs) bands (ev):
-5.1967 -1.5132 1.8547 4.0503 5.9454 9.8232 10.1483 12.7570
15.7094
k = 0.3573-0.6199-0.4394 ( 520 PWs) bands (ev):
-5.1967 -1.5132 1.8547 4.0503 5.9454 9.8232 10.1483 12.7570
15.7094
k = 0.3588-0.6191-0.1465 ( 510 PWs) bands (ev):
-4.4001 -2.7153 1.7326 3.1868 6.4969 9.7747 12.0135 13.7562
14.8121
k = 0.3617-0.3416 0.0502 ( 521 PWs) bands (ev):
-5.2248 -2.3973 2.4902 5.2348 6.4410 10.2388 11.1193 12.0034
14.0430
k = 0.3631-0.3407 0.3432 ( 510 PWs) bands (ev):
-4.6714 -2.2058 2.3724 3.0121 4.6417 9.2662 13.5074 15.1142
15.5042
k = 0.3588-0.3432-0.5357 ( 510 PWs) bands (ev):
-4.4001 -2.7153 1.7326 3.1868 6.4969 9.7747 12.0135 13.7562
14.8121
k = 0.3602-0.3424-0.2427 ( 520 PWs) bands (ev):
-4.8737 -3.2673 4.1657 5.0069 6.3102 9.2342 10.4185 11.6361
16.1381
the Fermi energy is 8.1330 ev
! total energy = -25.48655880 Ry
estimated scf accuracy < 6.8E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.48655880 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.69386136 Ry
hartree contribution = 1.27319739 Ry
xc contribution = -6.33962344 Ry
ewald contribution = -27.11399411 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.04620138 -0.02684592 -0.01902901
atom 2 type 1 force = 0.04620138 0.02684592 0.01902901
Total force = 0.080217 Total SCF correction = 0.000003
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 35.26
0.00033031 0.00010584 0.00007503 48.59 15.57 11.04
0.00010584 0.00020966 0.00004359 15.57 30.84 6.41
0.00007503 0.00004359 0.00017906 11.04 6.41 26.34
Energy error = 4.6E-02
Gradient error = 4.6E-02
Cell gradient error = 3.3E-04
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -25.4401673560 Ry
enthalpy new = -25.4865588016 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0911558217 bohr
new conv_thr = 0.0000000462 Ry
new unit-cell volume = 282.71782 a.u.^3 ( 41.89446 Ang^3 )
density = 5.93751 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.045333655 -0.003544195 -0.002512250
0.514543606 0.909933944 -0.002512140
0.514543558 0.298983247 0.859415710
ATOMIC_POSITIONS (crystal)
As 0.2774192040 0.2774192340 0.2774192086
As -0.2774192040 -0.2774192340 -0.2774192086
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.32340, renormalised to 10.00000
total cpu time spent up to now is 1.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.9
total cpu time spent up to now is 1.9 secs
total energy = -25.49425038 Ry
estimated scf accuracy < 0.00064475 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.45E-06, avg # of iterations = 3.0
total cpu time spent up to now is 2.0 secs
total energy = -25.49509981 Ry
estimated scf accuracy < 0.00032931 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-06, avg # of iterations = 1.0
total cpu time spent up to now is 2.1 secs
total energy = -25.49509156 Ry
estimated scf accuracy < 0.00005576 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.58E-07, avg # of iterations = 1.1
total cpu time spent up to now is 2.1 secs
total energy = -25.49509416 Ry
estimated scf accuracy < 0.00000426 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 3.0
total cpu time spent up to now is 2.3 secs
total energy = -25.49509662 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.3 secs
total energy = -25.49509653 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-09, avg # of iterations = 1.0
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.1199 0.0697 0.0494 ( 531 PWs) bands (ev):
-7.3116 1.5356 4.9273 4.9273 6.3974 9.2623 10.0287 10.0287
14.0911
k = 0.1206 0.0701 0.3397 ( 522 PWs) bands (ev):
-6.3360 -1.2275 3.9743 4.9827 7.3558 7.9426 8.8718 11.4928
13.4185
k = 0.1185 0.0689-0.5313 ( 520 PWs) bands (ev):
-4.9466 -3.4944 4.1522 4.5889 5.8650 8.8110 9.5957 10.6957
15.7190
k = 0.1192 0.0693-0.2409 ( 525 PWs) bands (ev):
-6.7753 -0.3333 4.1253 5.2260 6.5546 9.2907 9.6089 11.2565
13.3180
k = 0.1206 0.3438-0.0464 ( 522 PWs) bands (ev):
-6.3360 -1.2275 3.9743 4.9827 7.3558 7.9426 8.8718 11.4928
13.4185
k = 0.1213 0.3442 0.2440 ( 519 PWs) bands (ev):
-5.9690 -0.8520 2.6381 3.4344 5.2739 9.3157 11.1848 11.4551
13.5091
k = 0.1192 0.3430-0.6270 ( 510 PWs) bands (ev):
-4.4954 -2.9513 1.5962 2.8176 5.9893 9.3174 11.7785 13.1755
13.9178
k = 0.1199 0.3434-0.3367 ( 521 PWs) bands (ev):
-5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928
13.4045
k = 0.1185-0.4785 0.2409 ( 520 PWs) bands (ev):
-4.9466 -3.4944 4.1522 4.5889 5.8650 8.8110 9.5957 10.6957
15.7190
k = 0.1192-0.4781 0.5313 ( 510 PWs) bands (ev):
-4.4954 -2.9513 1.5962 2.8176 5.9893 9.3174 11.7785 13.1755
13.9178
k = 0.1171-0.4793-0.3397 ( 510 PWs) bands (ev):
-4.7987 -2.3493 1.8772 2.9436 4.1371 9.2137 12.7084 14.1861
14.5614
k = 0.1178-0.4789-0.0494 ( 521 PWs) bands (ev):
-5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928
13.4045
k = 0.1192-0.2044 0.1452 ( 525 PWs) bands (ev):
-6.7753 -0.3333 4.1253 5.2260 6.5546 9.2907 9.6089 11.2565
13.3180
k = 0.1199-0.2040 0.4355 ( 521 PWs) bands (ev):
-5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928
13.4045
k = 0.1178-0.2052-0.4355 ( 521 PWs) bands (ev):
-5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928
13.4045
k = 0.1185-0.2048-0.1452 ( 525 PWs) bands (ev):
-6.7753 -0.3333 4.1253 5.2260 6.5546 9.2907 9.6089 11.2565
13.3180
k = 0.3584-0.0654-0.0464 ( 522 PWs) bands (ev):
-6.3360 -1.2275 3.9743 4.9827 7.3558 7.9426 8.8718 11.4928
13.4185
k = 0.3591-0.0650 0.2440 ( 519 PWs) bands (ev):
-5.9690 -0.8520 2.6381 3.4344 5.2739 9.3157 11.1848 11.4551
13.5091
k = 0.3570-0.0662-0.6270 ( 510 PWs) bands (ev):
-4.4954 -2.9513 1.5962 2.8176 5.9893 9.3174 11.7785 13.1755
13.9178
k = 0.3577-0.0658-0.3367 ( 521 PWs) bands (ev):
-5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928
13.4045
k = 0.3591 0.2087-0.1421 ( 519 PWs) bands (ev):
-5.9690 -0.8520 2.6381 3.4344 5.2739 9.3157 11.1848 11.4551
13.5091
k = 0.3598 0.2091 0.1482 ( 522 PWs) bands (ev):
-6.1409 -1.3815 5.0163 5.0163 5.8703 8.0227 8.0227 9.1000
15.2896
k = 0.3577 0.2078-0.7228 ( 520 PWs) bands (ev):
-5.2095 -2.0879 1.7602 3.9973 5.5060 9.4665 9.5765 12.3602
15.0545
k = 0.3584 0.2083-0.4325 ( 510 PWs) bands (ev):
-4.7987 -2.3493 1.8772 2.9436 4.1371 9.2137 12.7084 14.1861
14.5614
k = 0.3570-0.6136 0.1452 ( 510 PWs) bands (ev):
-4.4954 -2.9513 1.5962 2.8176 5.9893 9.3174 11.7785 13.1755
13.9178
k = 0.3577-0.6132 0.4355 ( 520 PWs) bands (ev):
-5.2095 -2.0879 1.7602 3.9973 5.5060 9.4665 9.5765 12.3602
15.0545
k = 0.3556-0.6144-0.4355 ( 520 PWs) bands (ev):
-5.2095 -2.0879 1.7602 3.9973 5.5060 9.4665 9.5765 12.3602
15.0545
k = 0.3563-0.6140-0.1452 ( 510 PWs) bands (ev):
-4.4954 -2.9513 1.5962 2.8176 5.9893 9.3174 11.7785 13.1755
13.9178
k = 0.3577-0.3395 0.0494 ( 521 PWs) bands (ev):
-5.3170 -2.6220 2.4376 4.7080 6.0029 9.4631 10.6173 11.5928
13.4045
k = 0.3584-0.3391 0.3397 ( 510 PWs) bands (ev):
-4.7987 -2.3493 1.8772 2.9436 4.1371 9.2137 12.7084 14.1861
14.5614
k = 0.3563-0.3403-0.5313 ( 510 PWs) bands (ev):
-4.4954 -2.9513 1.5962 2.8176 5.9893 9.3174 11.7785 13.1755
13.9178
k = 0.3570-0.3399-0.2409 ( 520 PWs) bands (ev):
-4.9466 -3.4944 4.1522 4.5889 5.8650 8.8110 9.5957 10.6957
15.7190
the Fermi energy is 7.6513 ev
! total energy = -25.49509655 Ry
estimated scf accuracy < 4.5E-09 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.49509655 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.44093255 Ry
hartree contribution = 1.27007078 Ry
xc contribution = -6.28732065 Ry
ewald contribution = -26.91877923 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.01839296 -0.01068750 -0.00757549
atom 2 type 1 force = 0.01839296 0.01068750 0.00757549
Total force = 0.031935 Total SCF correction = 0.000036
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -12.19
0.00004329 0.00014731 0.00010442 6.37 21.67 15.36
0.00014731 -0.00012463 0.00006067 21.67 -18.33 8.93
0.00010442 0.00006067 -0.00016723 15.36 8.93 -24.60
Energy error = 8.5E-03
Gradient error = 1.8E-02
Cell gradient error = 1.7E-04
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -25.4865588016 Ry
enthalpy new = -25.4950965454 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0616012746 bohr
new conv_thr = 0.0000000184 Ry
new unit-cell volume = 283.63519 a.u.^3 ( 42.03040 Ang^3 )
density = 5.91831 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.051747274 0.002627566 0.001862438
0.523081453 0.912449945 0.001862521
0.523081428 0.303944274 0.860340911
ATOMIC_POSITIONS (crystal)
As 0.2739688918 0.2739689272 0.2739688999
As -0.2739688918 -0.2739689272 -0.2739688999
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.03234, 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 = 4.7
total cpu time spent up to now is 2.6 secs
total energy = -25.49757206 Ry
estimated scf accuracy < 0.00016540 Ry
iteration # 2 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 2.7 secs
total energy = -25.49760592 Ry
estimated scf accuracy < 0.00000401 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.01E-08, avg # of iterations = 2.3
total cpu time spent up to now is 2.8 secs
total energy = -25.49760687 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 1.1
total cpu time spent up to now is 2.9 secs
End of self-consistent calculation
k = 0.1186 0.0689 0.0488 ( 531 PWs) bands (ev):
-7.2663 1.3584 5.0706 5.0706 6.2472 9.4010 10.0442 10.0442
14.0072
k = 0.1181 0.0686 0.3398 ( 522 PWs) bands (ev):
-6.2825 -1.2639 3.8766 5.1916 7.4313 7.8271 8.6372 11.4348
13.4015
k = 0.1196 0.0695-0.5332 ( 520 PWs) bands (ev):
-4.8651 -3.4956 4.3224 4.4620 5.8116 8.8119 9.3187 10.3215
15.5532
k = 0.1191 0.0692-0.2422 ( 525 PWs) bands (ev):
-6.7266 -0.3216 4.2625 5.1090 6.4466 9.0724 9.7259 11.0756
13.1443
k = 0.1181 0.3434-0.0478 ( 522 PWs) bands (ev):
-6.2825 -1.2639 3.8766 5.1916 7.4313 7.8271 8.6372 11.4348
13.4015
k = 0.1176 0.3431 0.2432 ( 519 PWs) bands (ev):
-5.9115 -0.9638 2.6938 3.5661 5.0630 9.5687 11.2167 11.4382
13.2486
k = 0.1191 0.3440-0.6298 ( 510 PWs) bands (ev):
-4.4229 -2.9361 1.6195 2.7149 5.8821 9.3091 11.8980 13.1446
13.6482
k = 0.1186 0.3437-0.3388 ( 521 PWs) bands (ev):
-5.2603 -2.5852 2.5322 4.5448 5.9113 9.1761 10.5968 11.6147
13.2885
k = 0.1196-0.4801 0.2422 ( 520 PWs) bands (ev):
-4.8651 -3.4956 4.3224 4.4620 5.8116 8.8119 9.3187 10.3215
15.5532
k = 0.1191-0.4803 0.5332 ( 510 PWs) bands (ev):
-4.4229 -2.9361 1.6195 2.7149 5.8821 9.3091 11.8980 13.1446
13.6482
k = 0.1206-0.4795-0.3398 ( 510 PWs) bands (ev):
-4.7485 -2.2742 1.7075 3.0717 3.9675 9.3839 12.5134 13.8649
14.3774
k = 0.1201-0.4798-0.0488 ( 521 PWs) bands (ev):
-5.2603 -2.5852 2.5322 4.5448 5.9113 9.1761 10.5968 11.6147
13.2885
k = 0.1191-0.2056 0.1455 ( 525 PWs) bands (ev):
-6.7266 -0.3216 4.2625 5.1090 6.4466 9.0724 9.7259 11.0756
13.1443
k = 0.1186-0.2059 0.4365 ( 521 PWs) bands (ev):
-5.2603 -2.5852 2.5322 4.5448 5.9113 9.1761 10.5968 11.6147
13.2885
k = 0.1201-0.2050-0.4365 ( 521 PWs) bands (ev):
-5.2603 -2.5852 2.5322 4.5448 5.9113 9.1761 10.5968 11.6147
13.2885
k = 0.1196-0.2053-0.1455 ( 525 PWs) bands (ev):
-6.7266 -0.3216 4.2625 5.1090 6.4466 9.0724 9.7259 11.0756
13.1443
k = 0.3568-0.0675-0.0478 ( 522 PWs) bands (ev):
-6.2825 -1.2639 3.8766 5.1916 7.4313 7.8271 8.6372 11.4348
13.4015
k = 0.3563-0.0678 0.2432 ( 519 PWs) bands (ev):
-5.9115 -0.9638 2.6938 3.5661 5.0630 9.5687 11.2167 11.4382
13.2486
k = 0.3578-0.0669-0.6298 ( 510 PWs) bands (ev):
-4.4229 -2.9361 1.6195 2.7149 5.8821 9.3091 11.8980 13.1446
13.6482
k = 0.3573-0.0672-0.3388 ( 521 PWs) bands (ev):
-5.2603 -2.5852 2.5322 4.5448 5.9113 9.1761 10.5968 11.6147
13.2885
k = 0.3563 0.2070-0.1445 ( 519 PWs) bands (ev):
-5.9115 -0.9638 2.6938 3.5661 5.0630 9.5687 11.2167 11.4382
13.2486
k = 0.3558 0.2067 0.1465 ( 522 PWs) bands (ev):
-6.0660 -1.6657 5.2146 5.2146 6.1495 7.9725 7.9725 8.9719
15.2699
k = 0.3573 0.2076-0.7265 ( 520 PWs) bands (ev):
-5.1064 -2.2952 1.8312 4.1516 5.4583 9.4963 9.5958 12.4430
14.8916
k = 0.3568 0.2073-0.4355 ( 510 PWs) bands (ev):
-4.7485 -2.2742 1.7075 3.0717 3.9675 9.3839 12.5134 13.8649
14.3774
k = 0.3578-0.6164 0.1455 ( 510 PWs) bands (ev):
-4.4229 -2.9361 1.6195 2.7149 5.8821 9.3091 11.8980 13.1446
13.6482
k = 0.3573-0.6167 0.4365 ( 520 PWs) bands (ev):
-5.1064 -2.2952 1.8312 4.1516 5.4583 9.4963 9.5958 12.4430
14.8916
k = 0.3589-0.6158-0.4365 ( 520 PWs) bands (ev):
-5.1064 -2.2952 1.8312 4.1516 5.4583 9.4963 9.5958 12.4430
14.8916
k = 0.3583-0.6161-0.1455 ( 510 PWs) bands (ev):
-4.4229 -2.9361 1.6195 2.7149 5.8821 9.3091 11.8980 13.1446
13.6482
k = 0.3573-0.3419 0.0488 ( 521 PWs) bands (ev):
-5.2603 -2.5852 2.5322 4.5448 5.9113 9.1761 10.5968 11.6147
13.2885
k = 0.3568-0.3422 0.3398 ( 510 PWs) bands (ev):
-4.7485 -2.2742 1.7075 3.0717 3.9675 9.3839 12.5134 13.8649
14.3774
k = 0.3583-0.3413-0.5332 ( 510 PWs) bands (ev):
-4.4229 -2.9361 1.6195 2.7149 5.8821 9.3091 11.8980 13.1446
13.6482
k = 0.3578-0.3416-0.2422 ( 520 PWs) bands (ev):
-4.8651 -3.4956 4.3224 4.4620 5.8116 8.8119 9.3187 10.3215
15.5532
the Fermi energy is 7.6292 ev
! total energy = -25.49760689 Ry
estimated scf accuracy < 4.0E-09 Ry
smearing contrib. (-TS) = 0.00000089 Ry
internal energy E=F+TS = -25.49760778 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.47832473 Ry
hartree contribution = 1.24382487 Ry
xc contribution = -6.27600075 Ry
ewald contribution = -26.94375663 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00303675 -0.00176456 -0.00125073
atom 2 type 1 force = 0.00303675 0.00176456 0.00125073
Total force = 0.005273 Total SCF correction = 0.000048
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -24.52
-0.00006772 0.00011560 0.00008194 -9.96 17.01 12.05
0.00011560 -0.00019950 0.00004761 17.01 -29.35 7.00
0.00008194 0.00004761 -0.00023292 12.05 7.00 -34.26
Energy error = 2.5E-03
Gradient error = 3.0E-03
Cell gradient error = 2.3E-04
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -25.4950965454 Ry
enthalpy new = -25.4976068883 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0333079204 bohr
new conv_thr = 0.0000000030 Ry
new unit-cell volume = 280.10861 a.u.^3 ( 41.50781 Ang^3 )
density = 5.99282 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.052765227 0.008857507 0.006278353
0.528998050 0.910249461 0.006278412
0.528998035 0.307382196 0.856802114
ATOMIC_POSITIONS (crystal)
As 0.2721241909 0.2721242240 0.2721242032
As -0.2721241909 -0.2721242240 -0.2721242032
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.87410, renormalised to 10.00000
total cpu time spent up to now is 2.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 3.1 secs
total energy = -25.49865182 Ry
estimated scf accuracy < 0.00016070 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.61E-06, avg # of iterations = 2.6
total cpu time spent up to now is 3.2 secs
total energy = -25.49881285 Ry
estimated scf accuracy < 0.00008842 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.84E-07, avg # of iterations = 1.0
total cpu time spent up to now is 3.3 secs
total energy = -25.49881390 Ry
estimated scf accuracy < 0.00001112 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.0
total cpu time spent up to now is 3.4 secs
total energy = -25.49881557 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.08E-10, avg # of iterations = 3.2
total cpu time spent up to now is 3.5 secs
total energy = -25.49881573 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.14E-10, avg # of iterations = 1.0
total cpu time spent up to now is 3.6 secs
total energy = -25.49881572 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.02E-10, avg # of iterations = 2.0
total cpu time spent up to now is 3.7 secs
End of self-consistent calculation
k = 0.1179 0.0685 0.0485 ( 531 PWs) bands (ev):
-7.1838 1.4887 5.3265 5.3265 6.3256 9.7047 10.2570 10.2570
14.1784
k = 0.1161 0.0675 0.3418 ( 522 PWs) bands (ev):
-6.1813 -1.1112 3.9220 5.4646 7.6943 7.9905 8.7147 11.6020
13.6213
k = 0.1213 0.0705-0.5379 ( 520 PWs) bands (ev):
-4.7158 -3.3734 4.5011 4.5574 5.9661 9.0282 9.3692 10.2902
15.5625
k = 0.1196 0.0695-0.2447 ( 525 PWs) bands (ev):
-6.6303 -0.1142 4.4929 5.1763 6.5475 9.1481 9.9942 11.1898
13.2169
k = 0.1161 0.3448-0.0495 ( 522 PWs) bands (ev):
-6.1813 -1.1112 3.9220 5.4646 7.6943 7.9905 8.7147 11.6020
13.6213
k = 0.1144 0.3438 0.2437 ( 519 PWs) bands (ev):
-5.8048 -0.8527 2.8399 3.7907 5.1029 9.9077 11.5119 11.6756
13.3605
k = 0.1196 0.3468-0.6360 ( 510 PWs) bands (ev):
-4.2747 -2.7840 1.7266 2.7584 5.9914 9.5355 12.1779 13.3911
13.7360
k = 0.1179 0.3458-0.3427 ( 521 PWs) bands (ev):
-5.1330 -2.4138 2.6864 4.5960 6.0005 9.1942 10.8216 11.8685
13.4375
k = 0.1213-0.4842 0.2447 ( 520 PWs) bands (ev):
-4.7158 -3.3734 4.5011 4.5574 5.9661 9.0282 9.3692 10.2902
15.5625
k = 0.1196-0.4852 0.5379 ( 510 PWs) bands (ev):
-4.2747 -2.7840 1.7266 2.7584 5.9914 9.5355 12.1779 13.3911
13.7360
k = 0.1248-0.4822-0.3418 ( 510 PWs) bands (ev):
-4.6119 -2.0896 1.7233 3.2823 3.9973 9.6227 12.6527 13.9399
14.5698
k = 0.1231-0.4832-0.0485 ( 521 PWs) bands (ev):
-5.1330 -2.4138 2.6864 4.5960 6.0005 9.1942 10.8216 11.8685
13.4375
k = 0.1196-0.2078 0.1466 ( 525 PWs) bands (ev):
-6.6303 -0.1142 4.4929 5.1763 6.5475 9.1481 9.9942 11.1898
13.2169
k = 0.1179-0.2089 0.4398 ( 521 PWs) bands (ev):
-5.1330 -2.4138 2.6864 4.5960 6.0005 9.1942 10.8216 11.8685
13.4375
k = 0.1231-0.2058-0.4398 ( 521 PWs) bands (ev):
-5.1330 -2.4138 2.6864 4.5960 6.0005 9.1942 10.8216 11.8685
13.4375
k = 0.1213-0.2068-0.1466 ( 525 PWs) bands (ev):
-6.6303 -0.1142 4.4929 5.1763 6.5475 9.1481 9.9942 11.1898
13.2169
k = 0.3571-0.0699-0.0495 ( 522 PWs) bands (ev):
-6.1813 -1.1112 3.9220 5.4646 7.6943 7.9905 8.7147 11.6020
13.6213
k = 0.3553-0.0709 0.2437 ( 519 PWs) bands (ev):
-5.8048 -0.8527 2.8399 3.7907 5.1029 9.9077 11.5119 11.6756
13.3605
k = 0.3606-0.0678-0.6360 ( 510 PWs) bands (ev):
-4.2747 -2.7840 1.7266 2.7584 5.9914 9.5355 12.1779 13.3911
13.7360
k = 0.3588-0.0688-0.3427 ( 521 PWs) bands (ev):
-5.1330 -2.4138 2.6864 4.5960 6.0005 9.1942 10.8216 11.8685
13.4375
k = 0.3553 0.2065-0.1476 ( 519 PWs) bands (ev):
-5.8048 -0.8527 2.8399 3.7907 5.1029 9.9077 11.5119 11.6756
13.3605
k = 0.3536 0.2055 0.1456 ( 522 PWs) bands (ev):
-5.9614 -1.6923 5.5014 5.5014 6.5558 8.1507 8.1507 9.1762
15.4604
k = 0.3588 0.2085-0.7340 ( 520 PWs) bands (ev):
-4.9665 -2.2710 1.9747 4.3882 5.6249 9.6853 9.9458 12.7677
14.9915
k = 0.3571 0.2075-0.4408 ( 510 PWs) bands (ev):
-4.6119 -2.0896 1.7233 3.2823 3.9973 9.6227 12.6527 13.9399
14.5698
k = 0.3606-0.6225 0.1466 ( 510 PWs) bands (ev):
-4.2747 -2.7840 1.7266 2.7584 5.9914 9.5355 12.1779 13.3911
13.7360
k = 0.3588-0.6235 0.4398 ( 520 PWs) bands (ev):
-4.9665 -2.2710 1.9747 4.3882 5.6249 9.6853 9.9458 12.7677
14.9915
k = 0.3640-0.6205-0.4398 ( 520 PWs) bands (ev):
-4.9665 -2.2710 1.9747 4.3882 5.6249 9.6853 9.9458 12.7676
14.9915
k = 0.3623-0.6215-0.1466 ( 510 PWs) bands (ev):
-4.2747 -2.7840 1.7266 2.7584 5.9914 9.5355 12.1779 13.3911
13.7360
k = 0.3588-0.3462 0.0485 ( 521 PWs) bands (ev):
-5.1330 -2.4138 2.6864 4.5960 6.0005 9.1942 10.8216 11.8685
13.4375
k = 0.3571-0.3472 0.3418 ( 510 PWs) bands (ev):
-4.6119 -2.0896 1.7233 3.2823 3.9973 9.6227 12.6527 13.9399
14.5698
k = 0.3623-0.3442-0.5379 ( 510 PWs) bands (ev):
-4.2747 -2.7840 1.7266 2.7584 5.9914 9.5355 12.1779 13.3911
13.7360
k = 0.3606-0.3452-0.2447 ( 520 PWs) bands (ev):
-4.7158 -3.3734 4.5011 4.5574 5.9661 9.0282 9.3692 10.2902
15.5625
the Fermi energy is 7.8424 ev
! total energy = -25.49881572 Ry
estimated scf accuracy < 4.6E-11 Ry
smearing contrib. (-TS) = 0.00001964 Ry
internal energy E=F+TS = -25.49883537 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.65782722 Ry
hartree contribution = 1.21045081 Ry
xc contribution = -6.28752635 Ry
ewald contribution = -27.07958705 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00319423 0.00185603 0.00131561
atom 2 type 1 force = -0.00319423 -0.00185603 -0.00131561
Total force = 0.005546 Total SCF correction = 0.000006
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -19.40
-0.00007473 0.00006674 0.00004731 -10.99 9.82 6.96
0.00006674 -0.00015081 0.00002749 9.82 -22.18 4.04
0.00004731 0.00002749 -0.00017010 6.96 4.04 -25.02
Energy error = 1.2E-03
Gradient error = 3.2E-03
Cell gradient error = 1.7E-04
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -25.4976068883 Ry
enthalpy new = -25.4988157242 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0347376334 bohr
new conv_thr = 0.0000000032 Ry
new unit-cell volume = 274.76092 a.u.^3 ( 40.71537 Ang^3 )
density = 6.10946 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.050898451 0.014387024 0.010197794
0.532877677 0.905889565 0.010197823
0.532877674 0.309636497 0.851390184
ATOMIC_POSITIONS (crystal)
As 0.2714599069 0.2714599297 0.2714599203
As -0.2714599069 -0.2714599297 -0.2714599203
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.80538, renormalised to 10.00000
total cpu time spent up to now is 3.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.1
total cpu time spent up to now is 3.9 secs
total energy = -25.49913426 Ry
estimated scf accuracy < 0.00020919 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.09E-06, avg # of iterations = 3.0
total cpu time spent up to now is 4.0 secs
total energy = -25.49944087 Ry
estimated scf accuracy < 0.00016654 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -25.49944452 Ry
estimated scf accuracy < 0.00002548 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.55E-07, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -25.49944107 Ry
estimated scf accuracy < 0.00000819 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.19E-08, avg # of iterations = 2.4
total cpu time spent up to now is 4.3 secs
total energy = -25.49944297 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.71E-10, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -25.49944296 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 7 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.12E-10, avg # of iterations = 2.0
total cpu time spent up to now is 4.4 secs
total energy = -25.49944296 Ry
estimated scf accuracy < 7.0E-09 Ry
iteration # 8 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.02E-11, avg # of iterations = 2.0
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.1175 0.0683 0.0484 ( 531 PWs) bands (ev):
-7.0924 1.7613 5.6163 5.6163 6.5334 10.0422 10.5558 10.5558
14.4685
k = 0.1147 0.0666 0.3444 ( 522 PWs) bands (ev):
-6.0683 -0.8700 4.0325 5.7326 8.0288 8.2893 8.9649 11.8879
13.9285
k = 0.1232 0.0716-0.5436 ( 520 PWs) bands (ev):
-4.5488 -3.1969 4.6211 4.7965 6.2190 9.3329 9.5958 10.4396
15.6924
k = 0.1204 0.0700-0.2476 ( 525 PWs) bands (ev):
-6.5204 0.1772 4.7482 5.3345 6.7389 9.3877 10.2934 11.4535
13.4337
k = 0.1147 0.3471-0.0512 ( 522 PWs) bands (ev):
-6.0683 -0.8700 4.0325 5.7326 8.0288 8.2893 8.9649 11.8879
13.9285
k = 0.1118 0.3454 0.2448 ( 519 PWs) bands (ev):
-5.6873 -0.6315 3.0079 4.0423 5.2850 10.2369 11.9282 12.0279
13.6742
k = 0.1204 0.3504-0.6432 ( 510 PWs) bands (ev):
-4.1070 -2.5709 1.8698 2.8723 6.2015 9.8742 12.5109 13.7428
14.0090
k = 0.1175 0.3487-0.3472 ( 521 PWs) bands (ev):
-4.9828 -2.1883 2.8520 4.7615 6.1664 9.3823 11.1602 12.2156
13.7042
k = 0.1232-0.4892 0.2476 ( 520 PWs) bands (ev):
-4.5488 -3.1969 4.6211 4.7965 6.2190 9.3329 9.5958 10.4396
15.6924
k = 0.1204-0.4909 0.5436 ( 510 PWs) bands (ev):
-4.1070 -2.5709 1.8698 2.8723 6.2015 9.8742 12.5109 13.7428
14.0090
k = 0.1289-0.4859-0.3444 ( 510 PWs) bands (ev):
-4.4452 -1.8700 1.8389 3.5152 4.1338 9.8585 12.9554 14.2379
14.9321
k = 0.1261-0.4876-0.0484 ( 521 PWs) bands (ev):
-4.9828 -2.1883 2.8520 4.7615 6.1664 9.3823 11.1602 12.2156
13.7042
k = 0.1204-0.2105 0.1480 ( 525 PWs) bands (ev):
-6.5204 0.1772 4.7482 5.3345 6.7389 9.3877 10.2934 11.4535
13.4337
k = 0.1175-0.2121 0.4440 ( 521 PWs) bands (ev):
-4.9828 -2.1883 2.8520 4.7615 6.1664 9.3823 11.1602 12.2156
13.7042
k = 0.1261-0.2072-0.4440 ( 521 PWs) bands (ev):
-4.9828 -2.1883 2.8520 4.7615 6.1664 9.3823 11.1602 12.2156
13.7042
k = 0.1232-0.2088-0.1480 ( 525 PWs) bands (ev):
-6.5204 0.1772 4.7482 5.3345 6.7389 9.3877 10.2934 11.4535
13.4337
k = 0.3583-0.0722-0.0512 ( 522 PWs) bands (ev):
-6.0683 -0.8700 4.0325 5.7326 8.0288 8.2893 8.9649 11.8879
13.9285
k = 0.3555-0.0739 0.2448 ( 519 PWs) bands (ev):
-5.6873 -0.6315 3.0079 4.0423 5.2850 10.2369 11.9282 12.0279
13.6742
k = 0.3640-0.0689-0.6432 ( 510 PWs) bands (ev):
-4.1070 -2.5709 1.8698 2.8723 6.2015 9.8742 12.5109 13.7428
14.0090
k = 0.3612-0.0706-0.3472 ( 521 PWs) bands (ev):
-4.9828 -2.1883 2.8520 4.7615 6.1664 9.3823 11.1602 12.2156
13.7042
k = 0.3555 0.2066-0.1508 ( 519 PWs) bands (ev):
-5.6873 -0.6315 3.0079 4.0423 5.2850 10.2369 11.9282 12.0279
13.6742
k = 0.3526 0.2049 0.1452 ( 522 PWs) bands (ev):
-5.8603 -1.5779 5.8024 5.8024 6.9926 8.4401 8.4401 9.5431
15.7403
k = 0.3612 0.2099-0.7428 ( 520 PWs) bands (ev):
-4.8345 -2.1158 2.1393 4.6428 5.8967 10.0046 10.3749 13.1875
15.2226
k = 0.3583 0.2082-0.4468 ( 510 PWs) bands (ev):
-4.4452 -1.8700 1.8389 3.5152 4.1338 9.8585 12.9554 14.2379
14.9321
k = 0.3640-0.6298 0.1480 ( 510 PWs) bands (ev):
-4.1070 -2.5709 1.8698 2.8723 6.2015 9.8742 12.5109 13.7428
14.0090
k = 0.3612-0.6314 0.4440 ( 520 PWs) bands (ev):
-4.8345 -2.1158 2.1393 4.6428 5.8967 10.0046 10.3749 13.1875
15.2226
k = 0.3697-0.6264-0.4440 ( 520 PWs) bands (ev):
-4.8345 -2.1158 2.1393 4.6428 5.8967 10.0046 10.3749 13.1875
15.2226
k = 0.3669-0.6281-0.1480 ( 510 PWs) bands (ev):
-4.1070 -2.5709 1.8698 2.8723 6.2015 9.8742 12.5109 13.7428
14.0090
k = 0.3612-0.3510 0.0484 ( 521 PWs) bands (ev):
-4.9828 -2.1883 2.8520 4.7615 6.1664 9.3823 11.1602 12.2156
13.7042
k = 0.3583-0.3526 0.3444 ( 510 PWs) bands (ev):
-4.4452 -1.8700 1.8389 3.5152 4.1338 9.8585 12.9554 14.2379
14.9321
k = 0.3669-0.3477-0.5436 ( 510 PWs) bands (ev):
-4.1070 -2.5709 1.8698 2.8723 6.2015 9.8742 12.5109 13.7428
14.0090
k = 0.3640-0.3493-0.2476 ( 520 PWs) bands (ev):
-4.5488 -3.1969 4.6211 4.7965 6.2190 9.3329 9.5958 10.4396
15.6924
the Fermi energy is 8.1591 ev
! total energy = -25.49944296 Ry
estimated scf accuracy < 1.4E-10 Ry
smearing contrib. (-TS) = 0.00004286 Ry
internal energy E=F+TS = -25.49948582 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.88760396 Ry
hartree contribution = 1.18004681 Ry
xc contribution = -6.31063018 Ry
ewald contribution = -27.25650641 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00328407 0.00190824 0.00135261
atom 2 type 1 force = -0.00328407 -0.00190824 -0.00135261
Total force = 0.005702 Total SCF correction = 0.000001
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.54
-0.00001496 0.00001859 0.00001318 -2.20 2.74 1.94
0.00001859 -0.00003616 0.00000766 2.74 -5.32 1.13
0.00001318 0.00000766 -0.00004153 1.94 1.13 -6.11
Energy error = 6.3E-04
Gradient error = 3.3E-03
Cell gradient error = 4.2E-05
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -25.4988157242 Ry
enthalpy new = -25.4994429623 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0075353965 bohr
new conv_thr = 0.0000000033 Ry
new unit-cell volume = 273.44175 a.u.^3 ( 40.51989 Ang^3 )
density = 6.13893 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.050078399 0.015349164 0.010879782
0.533307509 0.904700688 0.010879799
0.533307510 0.309886250 0.850042525
ATOMIC_POSITIONS (crystal)
As 0.2717824892 0.2717825049 0.2717825006
As -0.2717824892 -0.2717825049 -0.2717825006
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.95176, 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 = 3.0
total cpu time spent up to now is 4.7 secs
total energy = -25.49948862 Ry
estimated scf accuracy < 0.00001344 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.34E-07, avg # of iterations = 3.0
total cpu time spent up to now is 4.8 secs
total energy = -25.49950625 Ry
estimated scf accuracy < 0.00000780 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.9 secs
total energy = -25.49950642 Ry
estimated scf accuracy < 0.00000107 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 5.0 secs
total energy = -25.49950636 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.24E-09, avg # of iterations = 3.0
total cpu time spent up to now is 5.1 secs
End of self-consistent calculation
k = 0.1175 0.0683 0.0484 ( 531 PWs) bands (ev):
-7.0795 1.8456 5.6679 5.6679 6.6017 10.0916 10.6237 10.6237
14.5514
k = 0.1145 0.0665 0.3451 ( 522 PWs) bands (ev):
-6.0519 -0.8067 4.0620 5.7628 8.1039 8.3719 9.0618 11.9704
13.9913
k = 0.1236 0.0718-0.5449 ( 520 PWs) bands (ev):
-4.5222 -3.1555 4.6578 4.8275 6.2881 9.4006 9.6865 10.5116
15.7472
k = 0.1206 0.0701-0.2483 ( 525 PWs) bands (ev):
-6.5027 0.2444 4.7911 5.3847 6.7871 9.4792 10.3368 11.5376
13.5126
k = 0.1145 0.3476-0.0515 ( 522 PWs) bands (ev):
-6.0519 -0.8067 4.0620 5.7628 8.1039 8.3719 9.0618 11.9704
13.9913
k = 0.1114 0.3459 0.2452 ( 519 PWs) bands (ev):
-5.6718 -0.5639 3.0315 4.0875 5.3584 10.2802 12.0288 12.1155
13.7874
k = 0.1206 0.3512-0.6448 ( 510 PWs) bands (ev):
-4.0819 -2.5213 1.9012 2.9080 6.2602 9.9656 12.5745 13.8254
14.1006
k = 0.1175 0.3494-0.3482 ( 521 PWs) bands (ev):
-4.9563 -2.1408 2.8754 4.8221 6.2057 9.4653 11.2504 12.2871
13.7753
k = 0.1236-0.4904 0.2483 ( 520 PWs) bands (ev):
-4.5222 -3.1555 4.6578 4.8275 6.2881 9.4006 9.6865 10.5116
15.7472
k = 0.1206-0.4921 0.5449 ( 510 PWs) bands (ev):
-4.0819 -2.5213 1.9012 2.9080 6.2602 9.9656 12.5745 13.8254
14.1006
k = 0.1297-0.4868-0.3451 ( 510 PWs) bands (ev):
-4.4152 -1.8325 1.8886 3.5556 4.1859 9.8861 13.0499 14.3544
15.0398
k = 0.1267-0.4886-0.0484 ( 521 PWs) bands (ev):
-4.9563 -2.1408 2.8754 4.8221 6.2057 9.4653 11.2504 12.2871
13.7753
k = 0.1206-0.2110 0.1483 ( 525 PWs) bands (ev):
-6.5027 0.2444 4.7911 5.3847 6.7871 9.4792 10.3368 11.5376
13.5126
k = 0.1175-0.2128 0.4450 ( 521 PWs) bands (ev):
-4.9563 -2.1408 2.8754 4.8221 6.2057 9.4653 11.2504 12.2871
13.7753
k = 0.1267-0.2075-0.4450 ( 521 PWs) bands (ev):
-4.9563 -2.1408 2.8754 4.8221 6.2057 9.4653 11.2504 12.2871
13.7753
k = 0.1236-0.2093-0.1483 ( 525 PWs) bands (ev):
-6.5027 0.2444 4.7911 5.3847 6.7871 9.4792 10.3368 11.5376
13.5126
k = 0.3587-0.0727-0.0515 ( 522 PWs) bands (ev):
-6.0519 -0.8067 4.0620 5.7628 8.1039 8.3719 9.0618 11.9704
13.9913
k = 0.3557-0.0744 0.2452 ( 519 PWs) bands (ev):
-5.6718 -0.5639 3.0315 4.0875 5.3584 10.2802 12.0288 12.1155
13.7874
k = 0.3648-0.0691-0.6448 ( 510 PWs) bands (ev):
-4.0819 -2.5213 1.9012 2.9080 6.2602 9.9656 12.5745 13.8254
14.1006
k = 0.3618-0.0709-0.3482 ( 521 PWs) bands (ev):
-4.9563 -2.1408 2.8754 4.8221 6.2057 9.4653 11.2504 12.2871
13.7753
k = 0.3557 0.2067-0.1514 ( 519 PWs) bands (ev):
-5.6718 -0.5639 3.0315 4.0875 5.3584 10.2802 12.0288 12.1155
13.7874
k = 0.3526 0.2049 0.1452 ( 522 PWs) bands (ev):
-5.8539 -1.5173 5.8486 5.8486 7.0690 8.5209 8.5209 9.6499
15.8068
k = 0.3618 0.2102-0.7448 ( 520 PWs) bands (ev):
-4.8268 -2.0481 2.1663 4.6840 5.9728 10.0958 10.4627 13.2765
15.2979
k = 0.3587 0.2084-0.4481 ( 510 PWs) bands (ev):
-4.4152 -1.8325 1.8886 3.5556 4.1859 9.8861 13.0499 14.3544
15.0398
k = 0.3648-0.6313 0.1483 ( 510 PWs) bands (ev):
-4.0819 -2.5213 1.9012 2.9080 6.2602 9.9656 12.5745 13.8254
14.1006
k = 0.3618-0.6331 0.4450 ( 520 PWs) bands (ev):
-4.8268 -2.0481 2.1663 4.6840 5.9728 10.0958 10.4627 13.2765
15.2979
k = 0.3709-0.6278-0.4450 ( 520 PWs) bands (ev):
-4.8268 -2.0481 2.1663 4.6840 5.9728 10.0958 10.4627 13.2765
15.2979
k = 0.3679-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.0819 -2.5213 1.9012 2.9080 6.2602 9.9656 12.5745 13.8254
14.1006
k = 0.3618-0.3520 0.0484 ( 521 PWs) bands (ev):
-4.9563 -2.1408 2.8754 4.8221 6.2057 9.4653 11.2504 12.2871
13.7753
k = 0.3587-0.3538 0.3451 ( 510 PWs) bands (ev):
-4.4152 -1.8325 1.8886 3.5556 4.1859 9.8861 13.0499 14.3544
15.0398
k = 0.3679-0.3485-0.5449 ( 510 PWs) bands (ev):
-4.0819 -2.5213 1.9012 2.9080 6.2602 9.9656 12.5745 13.8254
14.1006
k = 0.3648-0.3502-0.2483 ( 520 PWs) bands (ev):
-4.5222 -3.1555 4.6578 4.8275 6.2881 9.4006 9.6865 10.5116
15.7472
the Fermi energy is 8.2379 ev
! total energy = -25.49950642 Ry
estimated scf accuracy < 1.1E-09 Ry
smearing contrib. (-TS) = 0.00003693 Ry
internal energy E=F+TS = -25.49954336 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.93106360 Ry
hartree contribution = 1.17868333 Ry
xc contribution = -6.31791935 Ry
ewald contribution = -27.29137094 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00111259 0.00064649 0.00045825
atom 2 type 1 force = -0.00111259 -0.00064649 -0.00045825
Total force = 0.001932 Total SCF correction = 0.000004
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.29
0.00001782 0.00001059 0.00000751 2.62 1.56 1.10
0.00001059 0.00000574 0.00000436 1.56 0.84 0.64
0.00000751 0.00000436 0.00000268 1.10 0.64 0.39
Energy error = 6.3E-05
Gradient error = 1.1E-03
Cell gradient error = 1.8E-05
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -25.4994429623 Ry
enthalpy new = -25.4995064222 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0033151761 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 273.53609 a.u.^3 ( 40.53387 Ang^3 )
density = 6.13681 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.050462369 0.015650586 0.011093438
0.533759515 0.904885024 0.011093444
0.533759517 0.310148886 0.850145694
ATOMIC_POSITIONS (crystal)
As 0.2719644643 0.2719644802 0.2719644779
As -0.2719644643 -0.2719644802 -0.2719644779
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00345, renormalised to 10.00000
total cpu time spent up to now is 5.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 2.3
total cpu time spent up to now is 5.3 secs
total energy = -25.49951689 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.26E-09, avg # of iterations = 2.0
total cpu time spent up to now is 5.4 secs
total energy = -25.49951701 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 1.3
total cpu time spent up to now is 5.5 secs
total energy = -25.49951702 Ry
estimated scf accuracy < 7.1E-09 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.05E-11, avg # of iterations = 2.4
total cpu time spent up to now is 5.6 secs
total energy = -25.49951702 Ry
estimated scf accuracy < 1.2E-09 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-11, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
End of self-consistent calculation
k = 0.1175 0.0683 0.0484 ( 531 PWs) bands (ev):
-7.0863 1.8432 5.6600 5.6600 6.5987 10.0730 10.6163 10.6163
14.5558
k = 0.1144 0.0665 0.3451 ( 522 PWs) bands (ev):
-6.0597 -0.8086 4.0538 5.7455 8.1000 8.3689 9.0735 11.9658
13.9837
k = 0.1237 0.0719-0.5450 ( 520 PWs) bands (ev):
-4.5305 -3.1591 4.6509 4.8138 6.2871 9.3909 9.6952 10.5095
15.7393
k = 0.1206 0.0701-0.2483 ( 525 PWs) bands (ev):
-6.5088 0.2387 4.7825 5.3802 6.7781 9.4835 10.3184 11.5368
13.5153
k = 0.1144 0.3476-0.0516 ( 522 PWs) bands (ev):
-6.0597 -0.8086 4.0538 5.7455 8.1000 8.3689 9.0735 11.9658
13.9837
k = 0.1113 0.3458 0.2451 ( 519 PWs) bands (ev):
-5.6813 -0.5651 3.0203 4.0821 5.3657 10.2642 12.0247 12.1118
13.7983
k = 0.1206 0.3512-0.6449 ( 510 PWs) bands (ev):
-4.0930 -2.5252 1.8978 2.9052 6.2564 9.9666 12.5652 13.8153
14.1001
k = 0.1175 0.3494-0.3483 ( 521 PWs) bands (ev):
-4.9628 -2.1470 2.8650 4.8251 6.1939 9.4702 11.2468 12.2764
13.7719
k = 0.1237-0.4904 0.2483 ( 520 PWs) bands (ev):
-4.5305 -3.1591 4.6509 4.8138 6.2871 9.3909 9.6952 10.5095
15.7393
k = 0.1206-0.4922 0.5450 ( 510 PWs) bands (ev):
-4.0930 -2.5252 1.8978 2.9052 6.2564 9.9666 12.5652 13.8153
14.1001
k = 0.1299-0.4868-0.3451 ( 510 PWs) bands (ev):
-4.4231 -1.8441 1.8934 3.5496 4.1867 9.8686 13.0485 14.3636
15.0359
k = 0.1268-0.4886-0.0484 ( 521 PWs) bands (ev):
-4.9628 -2.1470 2.8650 4.8251 6.1939 9.4702 11.2468 12.2764
13.7719
k = 0.1206-0.2111 0.1483 ( 525 PWs) bands (ev):
-6.5088 0.2387 4.7825 5.3802 6.7781 9.4835 10.3184 11.5368
13.5153
k = 0.1175-0.2129 0.4450 ( 521 PWs) bands (ev):
-4.9628 -2.1470 2.8650 4.8251 6.1939 9.4702 11.2468 12.2764
13.7719
k = 0.1268-0.2075-0.4450 ( 521 PWs) bands (ev):
-4.9628 -2.1470 2.8650 4.8251 6.1939 9.4702 11.2468 12.2764
13.7719
k = 0.1237-0.2093-0.1483 ( 525 PWs) bands (ev):
-6.5088 0.2387 4.7825 5.3802 6.7781 9.4835 10.3184 11.5368
13.5153
k = 0.3586-0.0728-0.0516 ( 522 PWs) bands (ev):
-6.0597 -0.8086 4.0538 5.7455 8.1000 8.3689 9.0735 11.9658
13.9837
k = 0.3555-0.0746 0.2451 ( 519 PWs) bands (ev):
-5.6813 -0.5651 3.0203 4.0821 5.3657 10.2642 12.0247 12.1118
13.7983
k = 0.3648-0.0692-0.6449 ( 510 PWs) bands (ev):
-4.0930 -2.5252 1.8978 2.9052 6.2564 9.9666 12.5652 13.8153
14.1001
k = 0.3617-0.0710-0.3483 ( 521 PWs) bands (ev):
-4.9628 -2.1470 2.8650 4.8251 6.1939 9.4702 11.2468 12.2764
13.7719
k = 0.3555 0.2066-0.1515 ( 519 PWs) bands (ev):
-5.6813 -0.5651 3.0203 4.0821 5.3657 10.2642 12.0247 12.1118
13.7983
k = 0.3524 0.2048 0.1451 ( 522 PWs) bands (ev):
-5.8672 -1.5118 5.8380 5.8380 7.0590 8.5248 8.5248 9.6555
15.7977
k = 0.3617 0.2102-0.7449 ( 520 PWs) bands (ev):
-4.8433 -2.0411 2.1593 4.6754 5.9760 10.0993 10.4545 13.2673
15.2971
k = 0.3586 0.2084-0.4482 ( 510 PWs) bands (ev):
-4.4231 -1.8441 1.8934 3.5496 4.1867 9.8686 13.0485 14.3636
15.0359
k = 0.3648-0.6314 0.1483 ( 510 PWs) bands (ev):
-4.0930 -2.5252 1.8978 2.9052 6.2564 9.9666 12.5652 13.8153
14.1001
k = 0.3617-0.6332 0.4450 ( 520 PWs) bands (ev):
-4.8433 -2.0411 2.1593 4.6754 5.9760 10.0993 10.4545 13.2673
15.2971
k = 0.3710-0.6278-0.4450 ( 520 PWs) bands (ev):
-4.8433 -2.0411 2.1593 4.6754 5.9760 10.0993 10.4545 13.2673
15.2971
k = 0.3679-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.0930 -2.5252 1.8978 2.9052 6.2564 9.9666 12.5652 13.8153
14.1001
k = 0.3617-0.3521 0.0484 ( 521 PWs) bands (ev):
-4.9628 -2.1470 2.8650 4.8251 6.1939 9.4702 11.2468 12.2764
13.7719
k = 0.3586-0.3539 0.3451 ( 510 PWs) bands (ev):
-4.4231 -1.8441 1.8934 3.5496 4.1867 9.8686 13.0485 14.3636
15.0359
k = 0.3679-0.3485-0.5450 ( 510 PWs) bands (ev):
-4.0930 -2.5252 1.8978 2.9052 6.2564 9.9666 12.5652 13.8153
14.1001
k = 0.3648-0.3503-0.2483 ( 520 PWs) bands (ev):
-4.5305 -3.1591 4.6509 4.8138 6.2871 9.3909 9.6952 10.5095
15.7393
the Fermi energy is 8.2345 ev
! total energy = -25.49951702 Ry
estimated scf accuracy < 1.0E-10 Ry
smearing contrib. (-TS) = 0.00003621 Ry
internal energy E=F+TS = -25.49955323 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.91998805 Ry
hartree contribution = 1.18230877 Ry
xc contribution = -6.31819648 Ry
ewald contribution = -27.28365357 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00039055 0.00022692 0.00016085
atom 2 type 1 force = -0.00039055 -0.00022692 -0.00016085
Total force = 0.000678 Total SCF correction = 0.000009
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.86
0.00002055 0.00000922 0.00000653 3.02 1.36 0.96
0.00000922 0.00001005 0.00000380 1.36 1.48 0.56
0.00000653 0.00000380 0.00000738 0.96 0.56 1.09
Energy error = 1.1E-05
Gradient error = 3.9E-04
Cell gradient error = 2.1E-05
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -25.4995064222 Ry
enthalpy new = -25.4995170232 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0036489126 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 273.88384 a.u.^3 ( 40.58540 Ang^3 )
density = 6.12902 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.051404058 0.016222333 0.011498706
0.534722546 0.905420046 0.011498702
0.534722550 0.310708463 0.850516295
ATOMIC_POSITIONS (crystal)
As 0.2721348823 0.2721348940 0.2721348947
As -0.2721348823 -0.2721348940 -0.2721348947
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.01270, renormalised to 10.00000
total cpu time spent up to now is 5.7 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.82E-09, avg # of iterations = 1.7
total cpu time spent up to now is 5.9 secs
total energy = -25.49952638 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.65E-09, avg # of iterations = 3.0
total cpu time spent up to now is 6.0 secs
total energy = -25.49952755 Ry
estimated scf accuracy < 0.00000082 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.1 secs
total energy = -25.49952750 Ry
estimated scf accuracy < 0.00000018 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.75E-09, avg # of iterations = 1.9
total cpu time spent up to now is 6.2 secs
total energy = -25.49952753 Ry
estimated scf accuracy < 2.0E-09 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-11, avg # of iterations = 3.0
total cpu time spent up to now is 6.3 secs
End of self-consistent calculation
k = 0.1173 0.0682 0.0483 ( 531 PWs) bands (ev):
-7.0978 1.8231 5.6447 5.6447 6.5803 10.0413 10.5957 10.5957
14.5511
k = 0.1141 0.0663 0.3450 ( 522 PWs) bands (ev):
-6.0733 -0.8209 4.0339 5.7193 8.0854 8.3511 9.0743 11.9433
13.9662
k = 0.1237 0.0719-0.5450 ( 520 PWs) bands (ev):
-4.5451 -3.1702 4.6313 4.7921 6.2752 9.3664 9.6911 10.4866
15.7109
k = 0.1205 0.0700-0.2483 ( 525 PWs) bands (ev):
-6.5197 0.2211 4.7669 5.3622 6.7551 9.4708 10.2871 11.5196
13.5042
k = 0.1141 0.3474-0.0517 ( 522 PWs) bands (ev):
-6.0733 -0.8209 4.0339 5.7193 8.0854 8.3511 9.0743 11.9433
13.9662
k = 0.1109 0.3456 0.2450 ( 519 PWs) bands (ev):
-5.6976 -0.5794 3.0014 4.0712 5.3629 10.2388 12.0056 12.0939
13.7958
k = 0.1205 0.3512-0.6450 ( 510 PWs) bands (ev):
-4.1124 -2.5375 1.8888 2.8935 6.2403 9.9549 12.5452 13.7865
14.0815
k = 0.1173 0.3493-0.3483 ( 521 PWs) bands (ev):
-4.9754 -2.1622 2.8475 4.8181 6.1669 9.4587 11.2268 12.2518
13.7555
k = 0.1237-0.4904 0.2483 ( 520 PWs) bands (ev):
-4.5451 -3.1702 4.6313 4.7921 6.2752 9.3664 9.6911 10.4866
15.7109
k = 0.1205-0.4923 0.5450 ( 510 PWs) bands (ev):
-4.1124 -2.5375 1.8888 2.8935 6.2403 9.9550 12.5452 13.7865
14.0815
k = 0.1302-0.4867-0.3450 ( 510 PWs) bands (ev):
-4.4386 -1.8658 1.8904 3.5382 4.1769 9.8406 13.0287 14.3550
15.0094
k = 0.1270-0.4885-0.0483 ( 521 PWs) bands (ev):
-4.9754 -2.1622 2.8475 4.8181 6.1669 9.4587 11.2268 12.2518
13.7555
k = 0.1205-0.2111 0.1483 ( 525 PWs) bands (ev):
-6.5197 0.2211 4.7669 5.3622 6.7551 9.4708 10.2871 11.5196
13.5042
k = 0.1173-0.2130 0.4450 ( 521 PWs) bands (ev):
-4.9754 -2.1622 2.8475 4.8181 6.1669 9.4587 11.2268 12.2518
13.7555
k = 0.1270-0.2074-0.4450 ( 521 PWs) bands (ev):
-4.9754 -2.1622 2.8475 4.8181 6.1669 9.4587 11.2268 12.2518
13.7555
k = 0.1237-0.2093-0.1483 ( 525 PWs) bands (ev):
-6.5197 0.2211 4.7669 5.3622 6.7551 9.4708 10.2871 11.5196
13.5042
k = 0.3584-0.0729-0.0517 ( 522 PWs) bands (ev):
-6.0733 -0.8209 4.0339 5.7193 8.0854 8.3511 9.0743 11.9433
13.9662
k = 0.3551-0.0748 0.2450 ( 519 PWs) bands (ev):
-5.6976 -0.5794 3.0014 4.0712 5.3629 10.2388 12.0056 12.0939
13.7958
k = 0.3648-0.0692-0.6450 ( 510 PWs) bands (ev):
-4.1124 -2.5375 1.8888 2.8935 6.2403 9.9550 12.5452 13.7865
14.0815
k = 0.3616-0.0711-0.3483 ( 521 PWs) bands (ev):
-4.9754 -2.1622 2.8475 4.8181 6.1669 9.4587 11.2268 12.2518
13.7555
k = 0.3551 0.2064-0.1517 ( 519 PWs) bands (ev):
-5.6976 -0.5794 3.0014 4.0712 5.3629 10.2388 12.0056 12.0939
13.7958
k = 0.3519 0.2045 0.1449 ( 522 PWs) bands (ev):
-5.8879 -1.5181 5.8204 5.8204 7.0399 8.5200 8.5200 9.6489
15.7730
k = 0.3616 0.2101-0.7450 ( 520 PWs) bands (ev):
-4.8686 -2.0442 2.1468 4.6605 5.9704 10.0917 10.4334 13.2434
15.2812
k = 0.3584 0.2082-0.4483 ( 510 PWs) bands (ev):
-4.4386 -1.8658 1.8904 3.5382 4.1769 9.8406 13.0287 14.3550
15.0094
k = 0.3648-0.6315 0.1483 ( 510 PWs) bands (ev):
-4.1124 -2.5375 1.8888 2.8935 6.2403 9.9550 12.5452 13.7865
14.0815
k = 0.3616-0.6334 0.4450 ( 520 PWs) bands (ev):
-4.8686 -2.0442 2.1468 4.6605 5.9704 10.0917 10.4334 13.2434
15.2812
k = 0.3712-0.6278-0.4450 ( 520 PWs) bands (ev):
-4.8686 -2.0442 2.1468 4.6605 5.9704 10.0917 10.4334 13.2434
15.2812
k = 0.3680-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.1124 -2.5375 1.8888 2.8935 6.2403 9.9549 12.5452 13.7865
14.0815
k = 0.3616-0.3522 0.0483 ( 521 PWs) bands (ev):
-4.9754 -2.1622 2.8475 4.8181 6.1669 9.4587 11.2268 12.2518
13.7555
k = 0.3584-0.3541 0.3450 ( 510 PWs) bands (ev):
-4.4386 -1.8658 1.8904 3.5382 4.1769 9.8406 13.0287 14.3550
15.0094
k = 0.3680-0.3485-0.5450 ( 510 PWs) bands (ev):
-4.1124 -2.5375 1.8888 2.8935 6.2403 9.9549 12.5452 13.7865
14.0815
k = 0.3648-0.3503-0.2483 ( 520 PWs) bands (ev):
-4.5451 -3.1702 4.6313 4.7921 6.2752 9.3664 9.6911 10.4866
15.7109
the Fermi energy is 8.2183 ev
! total energy = -25.49952753 Ry
estimated scf accuracy < 4.5E-10 Ry
smearing contrib. (-TS) = 0.00003864 Ry
internal energy E=F+TS = -25.49956617 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.89730886 Ry
hartree contribution = 1.18769547 Ry
xc contribution = -6.31739496 Ry
ewald contribution = -27.26717554 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00010032 -0.00005830 -0.00004132
atom 2 type 1 force = 0.00010032 0.00005830 0.00004132
Total force = 0.000174 Total SCF correction = 0.000018
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.67
0.00001693 0.00000649 0.00000460 2.49 0.96 0.68
0.00000649 0.00000953 0.00000267 0.96 1.40 0.39
0.00000460 0.00000267 0.00000765 0.68 0.39 1.13
Energy error = 1.1E-05
Gradient error = 1.0E-04
Cell gradient error = 1.7E-05
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -25.4995170232 Ry
enthalpy new = -25.4995275270 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0054694449 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 274.42440 a.u.^3 ( 40.66550 Ang^3 )
density = 6.11695 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.052828764 0.017066485 0.012097058
0.536161417 0.906239824 0.012097044
0.536161423 0.311544533 0.851091632
ATOMIC_POSITIONS (crystal)
As 0.2722704056 0.2722704130 0.2722704166
As -0.2722704056 -0.2722704130 -0.2722704166
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.01970, renormalised to 10.00000
total cpu time spent up to now is 6.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.26E-08, avg # of iterations = 1.7
total cpu time spent up to now is 6.5 secs
total energy = -25.49953256 Ry
estimated scf accuracy < 0.00000125 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 3.0
total cpu time spent up to now is 6.6 secs
total energy = -25.49953533 Ry
estimated scf accuracy < 0.00000175 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-08, avg # of iterations = 1.0
total cpu time spent up to now is 6.7 secs
total energy = -25.49953526 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.13E-09, avg # of iterations = 1.0
total cpu time spent up to now is 6.8 secs
total energy = -25.49953523 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.46E-10, avg # of iterations = 2.4
total cpu time spent up to now is 6.9 secs
total energy = -25.49953525 Ry
estimated scf accuracy < 2.4E-09 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.44E-11, avg # of iterations = 1.8
total cpu time spent up to now is 7.0 secs
End of self-consistent calculation
k = 0.1171 0.0680 0.0482 ( 531 PWs) bands (ev):
-7.1126 1.7883 5.6254 5.6254 6.5492 10.0015 10.5658 10.5658
14.5395
k = 0.1137 0.0661 0.3448 ( 522 PWs) bands (ev):
-6.0908 -0.8411 4.0047 5.6884 8.0636 8.3217 9.0654 11.9066
13.9422
k = 0.1238 0.0719-0.5450 ( 520 PWs) bands (ev):
-4.5639 -3.1868 4.6012 4.7661 6.2549 9.3311 9.6755 10.4452
15.6647
k = 0.1204 0.0700-0.2484 ( 525 PWs) bands (ev):
-6.5339 0.1951 4.7476 5.3328 6.7208 9.4433 10.2478 11.4891
13.4814
k = 0.1137 0.3472-0.0519 ( 522 PWs) bands (ev):
-6.0908 -0.8411 4.0047 5.6884 8.0636 8.3217 9.0654 11.9066
13.9422
k = 0.1103 0.3453 0.2447 ( 519 PWs) bands (ev):
-5.7184 -0.6045 2.9776 4.0578 5.3513 10.2085 11.9757 12.0657
13.7816
k = 0.1204 0.3511-0.6450 ( 510 PWs) bands (ev):
-4.1373 -2.5560 1.8759 2.8744 6.2143 9.9339 12.5184 13.7436
14.0478
k = 0.1171 0.3492-0.3484 ( 521 PWs) bands (ev):
-4.9920 -2.1836 2.8255 4.8024 6.1280 9.4327 11.1939 12.2179
13.7291
k = 0.1238-0.4904 0.2484 ( 520 PWs) bands (ev):
-4.5639 -3.1868 4.6012 4.7661 6.2549 9.3311 9.6755 10.4452
15.6647
k = 0.1204-0.4923 0.5450 ( 510 PWs) bands (ev):
-4.1373 -2.5560 1.8759 2.8744 6.2143 9.9339 12.5184 13.7436
14.0478
k = 0.1306-0.4864-0.3448 ( 510 PWs) bands (ev):
-4.4591 -1.8944 1.8805 3.5243 4.1579 9.8062 12.9938 14.3307
14.9643
k = 0.1272-0.4884-0.0482 ( 521 PWs) bands (ev):
-4.9920 -2.1836 2.8255 4.8024 6.1280 9.4327 11.1939 12.2179
13.7291
k = 0.1204-0.2112 0.1483 ( 525 PWs) bands (ev):
-6.5339 0.1951 4.7476 5.3328 6.7208 9.4433 10.2478 11.4891
13.4814
k = 0.1171-0.2131 0.4449 ( 521 PWs) bands (ev):
-4.9920 -2.1836 2.8255 4.8024 6.1280 9.4327 11.1939 12.2179
13.7291
k = 0.1272-0.2072-0.4449 ( 521 PWs) bands (ev):
-4.9920 -2.1836 2.8255 4.8024 6.1280 9.4327 11.1939 12.2179
13.7291
k = 0.1238-0.2092-0.1483 ( 525 PWs) bands (ev):
-6.5339 0.1951 4.7476 5.3328 6.7208 9.4433 10.2478 11.4891
13.4814
k = 0.3580-0.0732-0.0519 ( 522 PWs) bands (ev):
-6.0908 -0.8411 4.0047 5.6884 8.0636 8.3217 9.0654 11.9066
13.9422
k = 0.3546-0.0751 0.2447 ( 519 PWs) bands (ev):
-5.7184 -0.6045 2.9776 4.0578 5.3513 10.2085 11.9757 12.0657
13.7816
k = 0.3647-0.0692-0.6450 ( 510 PWs) bands (ev):
-4.1373 -2.5560 1.8759 2.8744 6.2143 9.9339 12.5184 13.7436
14.0478
k = 0.3613-0.0712-0.3484 ( 521 PWs) bands (ev):
-4.9920 -2.1836 2.8255 4.8024 6.1280 9.4327 11.1939 12.2179
13.7291
k = 0.3546 0.2060-0.1519 ( 519 PWs) bands (ev):
-5.7184 -0.6045 2.9776 4.0578 5.3513 10.2085 11.9757 12.0657
13.7816
k = 0.3512 0.2041 0.1447 ( 522 PWs) bands (ev):
-5.9138 -1.5353 5.7997 5.7997 7.0168 8.5087 8.5087 9.6329
15.7364
k = 0.3613 0.2100-0.7451 ( 520 PWs) bands (ev):
-4.8995 -2.0566 2.1311 4.6423 5.9584 10.0755 10.4041 13.2096
15.2528
k = 0.3580 0.2080-0.4485 ( 510 PWs) bands (ev):
-4.4591 -1.8944 1.8805 3.5243 4.1579 9.8062 12.9938 14.3307
14.9643
k = 0.3647-0.6316 0.1483 ( 510 PWs) bands (ev):
-4.1373 -2.5560 1.8759 2.8744 6.2143 9.9339 12.5184 13.7436
14.0478
k = 0.3613-0.6335 0.4449 ( 520 PWs) bands (ev):
-4.8995 -2.0566 2.1311 4.6423 5.9584 10.0755 10.4041 13.2096
15.2528
k = 0.3715-0.6276-0.4449 ( 520 PWs) bands (ev):
-4.8995 -2.0566 2.1311 4.6423 5.9584 10.0755 10.4041 13.2096
15.2528
k = 0.3681-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.1373 -2.5560 1.8759 2.8744 6.2143 9.9339 12.5184 13.7436
14.0478
k = 0.3613-0.3524 0.0482 ( 521 PWs) bands (ev):
-4.9920 -2.1836 2.8255 4.8024 6.1280 9.4327 11.1939 12.2179
13.7291
k = 0.3580-0.3543 0.3448 ( 510 PWs) bands (ev):
-4.4591 -1.8944 1.8805 3.5243 4.1579 9.8062 12.9938 14.3307
14.9643
k = 0.3681-0.3484-0.5450 ( 510 PWs) bands (ev):
-4.1373 -2.5560 1.8759 2.8744 6.2143 9.9339 12.5184 13.7436
14.0478
k = 0.3647-0.3504-0.2484 ( 520 PWs) bands (ev):
-4.5639 -3.1868 4.6012 4.7661 6.2549 9.3311 9.6755 10.4452
15.6647
the Fermi energy is 8.1926 ev
! total energy = -25.49953525 Ry
estimated scf accuracy < 6.6E-10 Ry
smearing contrib. (-TS) = 0.00004485 Ry
internal energy E=F+TS = -25.49958010 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.86644696 Ry
hartree contribution = 1.19418019 Ry
xc contribution = -6.31571691 Ry
ewald contribution = -27.24449033 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00029088 -0.00016902 -0.00011981
atom 2 type 1 force = 0.00029088 0.00016902 0.00011981
Total force = 0.000505 Total SCF correction = 0.000020
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.83
0.00000752 0.00000223 0.00000158 1.11 0.33 0.23
0.00000223 0.00000498 0.00000092 0.33 0.73 0.14
0.00000158 0.00000092 0.00000433 0.23 0.14 0.64
Energy error = 7.7E-06
Gradient error = 2.9E-04
Cell gradient error = 7.5E-06
number of scf cycles = 10
number of bfgs steps = 9
enthalpy old = -25.4995275270 Ry
enthalpy new = -25.4995352499 Ry
CASE: enthalpy _new < enthalpy _old
new trust radius = 0.0025175396 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 274.68324 a.u.^3 ( 40.70386 Ang^3 )
density = 6.11118 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053491384 0.017448437 0.012367791
0.536821367 0.906626375 0.012367780
0.536821372 0.311928009 0.851366700
ATOMIC_POSITIONS (crystal)
As 0.2722786321 0.2722786384 0.2722786421
As -0.2722786321 -0.2722786384 -0.2722786421
Writing output data file ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 10.00942, renormalised to 10.00000
total cpu time spent up to now is 7.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.73E-09, avg # of iterations = 3.1
total cpu time spent up to now is 7.2 secs
total energy = -25.49953602 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.72E-09, avg # of iterations = 3.0
total cpu time spent up to now is 7.3 secs
total energy = -25.49953663 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.72E-09, avg # of iterations = 1.0
total cpu time spent up to now is 7.4 secs
total energy = -25.49953662 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.05E-10, avg # of iterations = 1.0
total cpu time spent up to now is 7.4 secs
total energy = -25.49953662 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.93E-10, avg # of iterations = 2.5
total cpu time spent up to now is 7.5 secs
End of self-consistent calculation
k = 0.1170 0.0680 0.0482 ( 531 PWs) bands (ev):
-7.1183 1.7701 5.6181 5.6181 6.5333 9.9867 10.5523 10.5523
14.5320
k = 0.1135 0.0660 0.3447 ( 522 PWs) bands (ev):
-6.0975 -0.8512 3.9914 5.6780 8.0536 8.3068 9.0567 11.8881
13.9323
k = 0.1239 0.0720-0.5449 ( 520 PWs) bands (ev):
-4.5710 -3.1944 4.5870 4.7571 6.2443 9.3154 9.6640 10.4229
15.6417
k = 0.1204 0.0700-0.2484 ( 525 PWs) bands (ev):
-6.5393 0.1831 4.7405 5.3182 6.7051 9.4267 10.2331 11.4727
13.4681
k = 0.1135 0.3471-0.0519 ( 522 PWs) bands (ev):
-6.0975 -0.8512 3.9914 5.6780 8.0536 8.3068 9.0567 11.8881
13.9323
k = 0.1101 0.3451 0.2446 ( 519 PWs) bands (ev):
-5.7264 -0.6177 2.9687 4.0529 5.3425 10.1981 11.9614 12.0519
13.7703
k = 0.1204 0.3511-0.6450 ( 510 PWs) bands (ev):
-4.1469 -2.5645 1.8703 2.8650 6.2015 9.9224 12.5074 13.7239
14.0296
k = 0.1170 0.3491-0.3485 ( 521 PWs) bands (ev):
-4.9985 -2.1929 2.8173 4.7928 6.1108 9.4165 11.1774 12.2035
13.7161
k = 0.1239-0.4903 0.2484 ( 520 PWs) bands (ev):
-4.5710 -3.1944 4.5870 4.7571 6.2443 9.3154 9.6640 10.4229
15.6417
k = 0.1204-0.4924 0.5449 ( 510 PWs) bands (ev):
-4.1469 -2.5645 1.8703 2.8650 6.2015 9.9224 12.5074 13.7239
14.0296
k = 0.1308-0.4863-0.3447 ( 510 PWs) bands (ev):
-4.4674 -1.9058 1.8734 3.5193 4.1471 9.7937 12.9752 14.3143
14.9410
k = 0.1273-0.4883-0.0482 ( 521 PWs) bands (ev):
-4.9985 -2.1929 2.8173 4.7928 6.1108 9.4165 11.1774 12.2035
13.7161
k = 0.1204-0.2112 0.1483 ( 525 PWs) bands (ev):
-6.5393 0.1831 4.7405 5.3182 6.7051 9.4267 10.2331 11.4727
13.4681
k = 0.1170-0.2132 0.4448 ( 521 PWs) bands (ev):
-4.9985 -2.1929 2.8173 4.7928 6.1108 9.4165 11.1774 12.2035
13.7161
k = 0.1273-0.2072-0.4448 ( 521 PWs) bands (ev):
-4.9985 -2.1929 2.8173 4.7928 6.1108 9.4165 11.1774 12.2035
13.7161
k = 0.1239-0.2092-0.1483 ( 525 PWs) bands (ev):
-6.5393 0.1831 4.7405 5.3182 6.7051 9.4267 10.2331 11.4727
13.4681
k = 0.3578-0.0733-0.0519 ( 522 PWs) bands (ev):
-6.0975 -0.8512 3.9914 5.6780 8.0536 8.3068 9.0567 11.8881
13.9323
k = 0.3543-0.0753 0.2446 ( 519 PWs) bands (ev):
-5.7264 -0.6177 2.9687 4.0529 5.3425 10.1981 11.9614 12.0519
13.7703
k = 0.3647-0.0693-0.6450 ( 510 PWs) bands (ev):
-4.1469 -2.5645 1.8703 2.8650 6.2015 9.9224 12.5074 13.7239
14.0296
k = 0.3612-0.0713-0.3485 ( 521 PWs) bands (ev):
-4.9985 -2.1929 2.8173 4.7928 6.1108 9.4165 11.1774 12.2035
13.7161
k = 0.3543 0.2059-0.1520 ( 519 PWs) bands (ev):
-5.7264 -0.6177 2.9687 4.0529 5.3425 10.1981 11.9614 12.0519
13.7703
k = 0.3509 0.2039 0.1445 ( 522 PWs) bands (ev):
-5.9233 -1.5468 5.7927 5.7927 7.0085 8.5016 8.5016 9.6227
15.7197
k = 0.3612 0.2099-0.7451 ( 520 PWs) bands (ev):
-4.9107 -2.0659 2.1252 4.6359 5.9511 10.0658 10.3916 13.1950
15.2376
k = 0.3578 0.2079-0.4486 ( 510 PWs) bands (ev):
-4.4674 -1.9058 1.8734 3.5193 4.1471 9.7937 12.9752 14.3143
14.9410
k = 0.3647-0.6316 0.1483 ( 510 PWs) bands (ev):
-4.1469 -2.5645 1.8703 2.8650 6.2015 9.9224 12.5074 13.7239
14.0296
k = 0.3612-0.6336 0.4448 ( 520 PWs) bands (ev):
-4.9107 -2.0659 2.1252 4.6359 5.9511 10.0658 10.3916 13.1950
15.2376
k = 0.3716-0.6276-0.4448 ( 520 PWs) bands (ev):
-4.9107 -2.0659 2.1252 4.6359 5.9511 10.0658 10.3916 13.1950
15.2376
k = 0.3681-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.1469 -2.5645 1.8703 2.8650 6.2015 9.9224 12.5074 13.7239
14.0296
k = 0.3612-0.3524 0.0482 ( 521 PWs) bands (ev):
-4.9985 -2.1929 2.8173 4.7928 6.1108 9.4165 11.1774 12.2035
13.7161
k = 0.3578-0.3544 0.3447 ( 510 PWs) bands (ev):
-4.4674 -1.9058 1.8734 3.5193 4.1471 9.7937 12.9752 14.3143
14.9410
k = 0.3681-0.3484-0.5449 ( 510 PWs) bands (ev):
-4.1469 -2.5645 1.8703 2.8650 6.2015 9.9224 12.5074 13.7239
14.0296
k = 0.3647-0.3504-0.2484 ( 520 PWs) bands (ev):
-4.5710 -3.1944 4.5870 4.7571 6.2443 9.3154 9.6640 10.4229
15.6417
the Fermi energy is 8.1802 ev
! total energy = -25.49953662 Ry
estimated scf accuracy < 8.4E-10 Ry
smearing contrib. (-TS) = 0.00004906 Ry
internal energy E=F+TS = -25.49958568 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.85365617 Ry
hartree contribution = 1.19642575 Ry
xc contribution = -6.31471756 Ry
ewald contribution = -27.23495004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00012736 -0.00007401 -0.00005246
atom 2 type 1 force = 0.00012736 0.00007401 0.00005246
Total force = 0.000221 Total SCF correction = 0.000022
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.16
0.00000128 0.00000019 0.00000013 0.19 0.03 0.02
0.00000019 0.00000106 0.00000008 0.03 0.16 0.01
0.00000013 0.00000008 0.00000101 0.02 0.01 0.15
Energy error = 1.4E-06
Gradient error = 1.3E-04
Cell gradient error = 1.3E-06
bfgs converged in 11 scf cycles and 10 bfgs steps
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03Ry/Bohr, cell < 5.0E-01kbar)
End of BFGS Geometry Optimization
Final enthalpy = -25.4995366199 Ry
File ./pwscf.bfgs deleted, as requested
Begin final coordinates
new unit-cell volume = 274.68324 a.u.^3 ( 40.70386 Ang^3 )
density = 6.11118 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053491384 0.017448437 0.012367791
0.536821367 0.906626375 0.012367780
0.536821372 0.311928009 0.851366700
ATOMIC_POSITIONS (crystal)
As 0.2722786321 0.2722786384 0.2722786421
As -0.2722786321 -0.2722786384 -0.2722786421
End final coordinates
Writing output data file ./pwscf.save/
Final scf calculation at the relaxed structure.
The G-vectors are recalculated for the final unit cell
Results may differ from those at the preceding step.
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 92 92 30 1167 1167 223
Max 94 94 31 1168 1168 224
Sum 371 371 121 4669 4669 893
Using Slab Decomposition
bravais-lattice index = 14
lattice parameter (alat) = 7.0103 a.u.
unit-cell volume = 274.6832 (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-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
press convergence thresh. = 5.0E-01
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.053491 0.017448 0.012368 )
a(2) = ( 0.536821 0.906626 0.012368 )
a(3) = ( 0.536821 0.311928 0.851367 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 0.963282 -0.564905 -0.400416 )
b(2) = ( -0.013793 1.116620 -0.400416 )
b(3) = ( -0.013793 -0.008015 1.186216 )
PseudoPot. # 1 for As read from file:
/home/giannozz/q-e-dev/test-suite/..//pseudo/As.pz-bhs.UPF
MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.5791732 0.3365372 0.2385439 )
2 As tau( 2) = ( -0.5791732 -0.3365372 -0.2385439 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1169619 0.0679625 0.0481731), wk = 0.0625000
k( 2) = ( 0.1135136 0.0659588 0.3447270), wk = 0.0625000
k( 3) = ( 0.1238585 0.0719698 -0.5449348), wk = 0.0625000
k( 4) = ( 0.1204102 0.0699661 -0.2483808), wk = 0.0625000
k( 5) = ( 0.1135136 0.3471173 -0.0519308), wk = 0.0625000
k( 6) = ( 0.1100653 0.3451137 0.2446231), wk = 0.0625000
k( 7) = ( 0.1204102 0.3511247 -0.6450386), wk = 0.0625000
k( 8) = ( 0.1169619 0.3491210 -0.3484847), wk = 0.0625000
k( 9) = ( 0.1238585 -0.4903473 0.2483808), wk = 0.0625000
k( 10) = ( 0.1204102 -0.4923510 0.5449347), wk = 0.0625000
k( 11) = ( 0.1307551 -0.4863400 -0.3447270), wk = 0.0625000
k( 12) = ( 0.1273068 -0.4883436 -0.0481731), wk = 0.0625000
k( 13) = ( 0.1204102 -0.2111924 0.1482770), wk = 0.0625000
k( 14) = ( 0.1169619 -0.2131961 0.4448309), wk = 0.0625000
k( 15) = ( 0.1273068 -0.2071851 -0.4448309), wk = 0.0625000
k( 16) = ( 0.1238585 -0.2091888 -0.1482770), wk = 0.0625000
k( 17) = ( 0.3577823 -0.0732638 -0.0519308), wk = 0.0625000
k( 18) = ( 0.3543340 -0.0752675 0.2446231), wk = 0.0625000
k( 19) = ( 0.3646789 -0.0692565 -0.6450386), wk = 0.0625000
k( 20) = ( 0.3612306 -0.0712602 -0.3484847), wk = 0.0625000
k( 21) = ( 0.3543340 0.2058910 -0.1520347), wk = 0.0625000
k( 22) = ( 0.3508857 0.2038874 0.1445192), wk = 0.0625000
k( 23) = ( 0.3612306 0.2098984 -0.7451425), wk = 0.0625000
k( 24) = ( 0.3577823 0.2078947 -0.4485886), wk = 0.0625000
k( 25) = ( 0.3646789 -0.6315736 0.1482769), wk = 0.0625000
k( 26) = ( 0.3612306 -0.6335773 0.4448309), wk = 0.0625000
k( 27) = ( 0.3715755 -0.6275663 -0.4448309), wk = 0.0625000
k( 28) = ( 0.3681272 -0.6295699 -0.1482770), wk = 0.0625000
k( 29) = ( 0.3612306 -0.3524187 0.0481731), wk = 0.0625000
k( 30) = ( 0.3577823 -0.3544224 0.3447270), wk = 0.0625000
k( 31) = ( 0.3681272 -0.3484114 -0.5449348), wk = 0.0625000
k( 32) = ( 0.3646789 -0.3504150 -0.2483808), wk = 0.0625000
Dense grid: 4669 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.72 MB
Estimated total dynamical RAM > 6.88 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 7.6 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.6
total cpu time spent up to now is 8.0 secs
total energy = -25.50075277 Ry
estimated scf accuracy < 0.01039464 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.04E-04, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
total energy = -25.50087996 Ry
estimated scf accuracy < 0.00081390 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.14E-06, avg # of iterations = 1.0
total cpu time spent up to now is 8.1 secs
total energy = -25.50091447 Ry
estimated scf accuracy < 0.00003374 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.37E-07, avg # of iterations = 2.1
total cpu time spent up to now is 8.2 secs
total energy = -25.50092307 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.90E-09, avg # of iterations = 2.1
total cpu time spent up to now is 8.3 secs
total energy = -25.50092319 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.24E-10, avg # of iterations = 2.2
total cpu time spent up to now is 8.4 secs
End of self-consistent calculation
k = 0.1170 0.0680 0.0482 ( 567 PWs) bands (ev):
-7.1181 1.7695 5.6178 5.6178 6.5307 9.9857 10.5517 10.5517
14.5317
k = 0.1135 0.0660 0.3447 ( 579 PWs) bands (ev):
-6.0978 -0.8521 3.9905 5.6772 8.0509 8.3036 9.0561 11.8867
13.9310
k = 0.1239 0.0720-0.5449 ( 582 PWs) bands (ev):
-4.5715 -3.1950 4.5853 4.7559 6.2417 9.3133 9.6629 10.4208
15.6406
k = 0.1204 0.0700-0.2484 ( 581 PWs) bands (ev):
-6.5394 0.1813 4.7395 5.3167 6.7029 9.4251 10.2316 11.4716
13.4674
k = 0.1135 0.3471-0.0519 ( 579 PWs) bands (ev):
-6.0978 -0.8521 3.9905 5.6772 8.0509 8.3036 9.0561 11.8867
13.9310
k = 0.1101 0.3451 0.2446 ( 579 PWs) bands (ev):
-5.7269 -0.6189 2.9677 4.0518 5.3412 10.1966 11.9586 12.0495
13.7676
k = 0.1204 0.3511-0.6450 ( 580 PWs) bands (ev):
-4.1477 -2.5656 1.8690 2.8637 6.1995 9.9203 12.5054 13.7195
14.0258
k = 0.1170 0.3491-0.3485 ( 574 PWs) bands (ev):
-4.9989 -2.1931 2.8165 4.7917 6.1090 9.4151 11.1750 12.2014
13.7147
k = 0.1239-0.4903 0.2484 ( 582 PWs) bands (ev):
-4.5715 -3.1950 4.5853 4.7559 6.2417 9.3133 9.6629 10.4208
15.6405
k = 0.1204-0.4924 0.5449 ( 580 PWs) bands (ev):
-4.1477 -2.5656 1.8690 2.8637 6.1995 9.9203 12.5054 13.7195
14.0258
k = 0.1308-0.4863-0.3447 ( 585 PWs) bands (ev):
-4.4683 -1.9074 1.8720 3.5180 4.1453 9.7920 12.9724 14.3100
14.9351
k = 0.1273-0.4883-0.0482 ( 574 PWs) bands (ev):
-4.9989 -2.1931 2.8165 4.7917 6.1090 9.4151 11.1750 12.2014
13.7147
k = 0.1204-0.2112 0.1483 ( 581 PWs) bands (ev):
-6.5394 0.1813 4.7395 5.3167 6.7029 9.4251 10.2316 11.4716
13.4674
k = 0.1170-0.2132 0.4448 ( 574 PWs) bands (ev):
-4.9989 -2.1931 2.8165 4.7917 6.1090 9.4151 11.1750 12.2014
13.7147
k = 0.1273-0.2072-0.4448 ( 574 PWs) bands (ev):
-4.9989 -2.1931 2.8165 4.7917 6.1090 9.4151 11.1750 12.2014
13.7147
k = 0.1239-0.2092-0.1483 ( 581 PWs) bands (ev):
-6.5394 0.1813 4.7395 5.3167 6.7029 9.4251 10.2316 11.4716
13.4674
k = 0.3578-0.0733-0.0519 ( 579 PWs) bands (ev):
-6.0978 -0.8521 3.9905 5.6772 8.0509 8.3036 9.0561 11.8867
13.9310
k = 0.3543-0.0753 0.2446 ( 579 PWs) bands (ev):
-5.7269 -0.6189 2.9677 4.0518 5.3412 10.1966 11.9586 12.0495
13.7676
k = 0.3647-0.0693-0.6450 ( 580 PWs) bands (ev):
-4.1477 -2.5656 1.8690 2.8637 6.1995 9.9203 12.5054 13.7195
14.0258
k = 0.3612-0.0713-0.3485 ( 574 PWs) bands (ev):
-4.9989 -2.1931 2.8165 4.7917 6.1090 9.4151 11.1750 12.2014
13.7147
k = 0.3543 0.2059-0.1520 ( 579 PWs) bands (ev):
-5.7269 -0.6189 2.9677 4.0518 5.3412 10.1966 11.9586 12.0495
13.7676
k = 0.3509 0.2039 0.1445 ( 592 PWs) bands (ev):
-5.9239 -1.5478 5.7910 5.7910 7.0049 8.5008 8.5008 9.6175
15.7164
k = 0.3612 0.2099-0.7451 ( 583 PWs) bands (ev):
-4.9111 -2.0673 2.1241 4.6348 5.9496 10.0645 10.3887 13.1910
15.2367
k = 0.3578 0.2079-0.4486 ( 585 PWs) bands (ev):
-4.4683 -1.9074 1.8720 3.5180 4.1453 9.7920 12.9724 14.3100
14.9351
k = 0.3647-0.6316 0.1483 ( 580 PWs) bands (ev):
-4.1477 -2.5656 1.8690 2.8637 6.1995 9.9203 12.5054 13.7195
14.0258
k = 0.3612-0.6336 0.4448 ( 583 PWs) bands (ev):
-4.9111 -2.0673 2.1241 4.6348 5.9496 10.0645 10.3887 13.1910
15.2367
k = 0.3716-0.6276-0.4448 ( 583 PWs) bands (ev):
-4.9111 -2.0673 2.1241 4.6348 5.9496 10.0645 10.3887 13.1910
15.2367
k = 0.3681-0.6296-0.1483 ( 580 PWs) bands (ev):
-4.1477 -2.5656 1.8690 2.8637 6.1995 9.9203 12.5054 13.7195
14.0258
k = 0.3612-0.3524 0.0482 ( 574 PWs) bands (ev):
-4.9989 -2.1931 2.8165 4.7917 6.1090 9.4151 11.1750 12.2014
13.7147
k = 0.3578-0.3544 0.3447 ( 585 PWs) bands (ev):
-4.4683 -1.9074 1.8720 3.5180 4.1453 9.7920 12.9724 14.3100
14.9351
k = 0.3681-0.3484-0.5449 ( 580 PWs) bands (ev):
-4.1477 -2.5656 1.8690 2.8637 6.1995 9.9203 12.5054 13.7195
14.0258
k = 0.3647-0.3504-0.2484 ( 582 PWs) bands (ev):
-4.5715 -3.1950 4.5853 4.7559 6.2417 9.3133 9.6629 10.4208
15.6406
the Fermi energy is 8.1772 ev
! total energy = -25.50092319 Ry
estimated scf accuracy < 6.9E-10 Ry
smearing contrib. (-TS) = 0.00004961 Ry
internal energy E=F+TS = -25.50097280 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = 6.85192999 Ry
hartree contribution = 1.19711721 Ry
xc contribution = -6.31507008 Ry
ewald contribution = -27.23494992 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00012254 -0.00007122 -0.00005046
atom 2 type 1 force = 0.00012254 0.00007122 0.00005046
Total force = 0.000213 Total SCF correction = 0.000011
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 0.05
0.00000211 0.00000203 0.00000144 0.31 0.30 0.21
0.00000203 -0.00000021 0.00000084 0.30 -0.03 0.12
0.00000144 0.00000084 -0.00000080 0.21 0.12 -0.12
Writing output data file ./pwscf.save/
init_run : 0.09s CPU 0.12s WALL ( 2 calls)
electrons : 7.51s CPU 7.95s WALL ( 12 calls)
update_pot : 0.07s CPU 0.07s WALL ( 10 calls)
forces : 0.05s CPU 0.06s WALL ( 12 calls)
stress : 0.17s CPU 0.17s WALL ( 12 calls)
Called by init_run:
wfcinit : 0.06s CPU 0.06s WALL ( 2 calls)
potinit : 0.01s CPU 0.01s WALL ( 2 calls)
hinit0 : 0.01s CPU 0.03s WALL ( 2 calls)
Called by electrons:
c_bands : 6.96s CPU 7.33s WALL ( 76 calls)
sum_band : 0.51s CPU 0.58s WALL ( 76 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 83 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 76 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.09s WALL ( 5696 calls)
cegterg : 6.83s CPU 7.19s WALL ( 2432 calls)
Called by *egterg:
cdiaghg : 3.49s CPU 3.66s WALL ( 7444 calls)
h_psi : 2.37s CPU 2.51s WALL ( 7988 calls)
g_psi : 0.02s CPU 0.02s WALL ( 5492 calls)
Called by h_psi:
h_psi:calbec : 0.10s CPU 0.11s WALL ( 7988 calls)
vloc_psi : 2.18s CPU 2.30s WALL ( 7988 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 7988 calls)
General routines
calbec : 0.10s CPU 0.11s WALL ( 9908 calls)
fft : 0.01s CPU 0.04s WALL ( 312 calls)
ffts : 0.00s CPU 0.00s WALL ( 76 calls)
fftw : 2.19s CPU 2.34s WALL ( 137634 calls)
Parallel routines
PWSCF : 7.97s CPU 8.48s WALL
This run was terminated on: 13:38:36 2Feb2021
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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