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Program PWSCF v.7.2 starts on 3Jun2023 at 10:22: 4
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
23492 MiB available memory on the printing compute node when the environment starts
Reading input from vc-relax1.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) = 4
File ./pwscf.md deleted, as requested
R & G space division: proc/nbgrp/npool/nimage = 4
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
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)
cell mass = 0.00700 AMU/(a.u.)^2
2 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
Dense grid: 4159 G-vectors FFT dimensions: ( 24, 24, 24)
Estimated max dynamical RAM per process > 1.61 MB
Estimated total dynamical RAM > 6.44 MB
Initial potential from superposition of free atoms
starting charge 9.9996, renormalised to 10.0000
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 0.3 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 0.4 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 0.4 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 0.5 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 9.7241 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
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
Wentzcovitch Damped Cell Dynamics Minimization:
convergence thresholds EPSE = 1.00E-04 EPSF = 1.00E-03
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
1.011834222 -0.002727135 -0.001933088
0.498665390 0.880425319 -0.001933034
0.498665355 0.289756945 0.831380457
new unit-cell volume = 255.9452 (a.u.)^3
new positions in cryst coord
As 0.288384573 0.288384574 0.288384577
As -0.288384573 -0.288384574 -0.288384577
new positions in cart coord (alat unit)
As 0.579412184 0.336676051 0.238642371
As -0.579412184 -0.336676051 -0.238642371
Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44016736
new unit-cell volume = 255.94516 a.u.^3 ( 37.92716 Ang^3 )
density = 6.55859 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.011834222 -0.002727135 -0.001933088
0.498665390 0.880425319 -0.001933034
0.498665355 0.289756945 0.831380457
ATOMIC_POSITIONS (crystal)
As 0.2883845731 0.2883845741 0.2883845766
As -0.2883845731 -0.2883845741 -0.2883845766
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 0.7 secs
total energy = -25.46009569 Ry
estimated scf accuracy < 0.00006043 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.04E-07, avg # of iterations = 1.0
total cpu time spent up to now is 0.7 secs
total energy = -25.46010014 Ry
estimated scf accuracy < 0.00000112 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.12E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.1238 0.0720 0.0510 ( 531 PWs) bands (ev):
-7.1392 3.6951 5.5396 5.5396 7.8025 10.3997 11.1874 11.1874
15.8504
k = 0.1244 0.0723 0.3512 ( 522 PWs) bands (ev):
-6.1042 -0.0931 4.9489 5.2921 8.6209 9.7782 10.9544 12.8744
15.0275
k = 0.1227 0.0713-0.5495 ( 520 PWs) bands (ev):
-4.5991 -2.7951 4.4619 5.7104 7.2600 10.1663 11.8233 13.0621
17.0367
k = 0.1233 0.0716-0.2492 ( 525 PWs) bands (ev):
-6.5397 0.7857 4.6173 6.5827 7.9751 10.2970 11.5897 13.1952
14.7699
k = 0.1244 0.3554-0.0481 ( 522 PWs) bands (ev):
-6.1042 -0.0931 4.9489 5.2921 8.6209 9.7782 10.9544 12.8744
15.0278
k = 0.1250 0.3557 0.2521 ( 519 PWs) bands (ev):
-5.7328 0.5601 3.2350 3.9399 6.9282 9.9141 12.8587 13.0472
16.0006
k = 0.1233 0.3547-0.6486 ( 510 PWs) bands (ev):
-4.1087 -2.1865 2.0665 3.8449 7.4611 10.8721 12.7555 14.9536
16.4084
k = 0.1238 0.3550-0.3484 ( 521 PWs) bands (ev):
-4.9487 -1.8632 2.7435 6.1567 7.2474 11.5341 12.2781 12.8609
15.3162
k = 0.1227-0.4949 0.2492 ( 520 PWs) bands (ev):
-4.5991 -2.7951 4.4619 5.7104 7.2600 10.1663 11.8233 13.0621
17.0367
k = 0.1233-0.4945 0.5495 ( 510 PWs) bands (ev):
-4.1087 -2.1865 2.0665 3.8449 7.4611 10.8721 12.7555 14.9536
16.4084
k = 0.1215-0.4955-0.3512 ( 510 PWs) bands (ev):
-4.3349 -1.8256 3.2421 3.3817 5.5123 9.6600 15.0074 16.7378
17.3741
k = 0.1221-0.4952-0.0510 ( 521 PWs) bands (ev):
-4.9487 -1.8632 2.7435 6.1567 7.2474 11.5341 12.2781 12.8609
15.3162
k = 0.1233-0.2115 0.1501 ( 525 PWs) bands (ev):
-6.5397 0.7857 4.6173 6.5827 7.9751 10.2970 11.5897 13.1952
14.7699
k = 0.1238-0.2111 0.4504 ( 521 PWs) bands (ev):
-4.9487 -1.8632 2.7435 6.1567 7.2474 11.5341 12.2781 12.8609
15.3162
k = 0.1221-0.2121-0.4504 ( 521 PWs) bands (ev):
-4.9487 -1.8632 2.7435 6.1567 7.2474 11.5341 12.2781 12.8609
15.3162
k = 0.1227-0.2118-0.1501 ( 525 PWs) bands (ev):
-6.5397 0.7857 4.6173 6.5827 7.9751 10.2970 11.5897 13.1952
14.7699
k = 0.3703-0.0679-0.0481 ( 522 PWs) bands (ev):
-6.1042 -0.0931 4.9489 5.2921 8.6209 9.7782 10.9544 12.8744
15.0276
k = 0.3709-0.0676 0.2521 ( 519 PWs) bands (ev):
-5.7328 0.5601 3.2350 3.9399 6.9282 9.9141 12.8587 13.0472
16.0006
k = 0.3692-0.0686-0.6486 ( 510 PWs) bands (ev):
-4.1087 -2.1865 2.0665 3.8449 7.4611 10.8721 12.7555 14.9536
16.4084
k = 0.3698-0.0682-0.3484 ( 521 PWs) bands (ev):
-4.9487 -1.8632 2.7435 6.1567 7.2474 11.5341 12.2781 12.8609
15.3162
k = 0.3709 0.2155-0.1472 ( 519 PWs) bands (ev):
-5.7328 0.5601 3.2350 3.9399 6.9282 9.9141 12.8587 13.0472
16.0006
k = 0.3715 0.2159 0.1530 ( 522 PWs) bands (ev):
-6.0214 0.3362 5.4800 5.4800 6.7057 9.4590 9.4590 11.2676
16.7049
k = 0.3698 0.2149-0.7477 ( 520 PWs) bands (ev):
-5.0514 -0.5735 2.1760 4.4287 6.9021 10.9010 11.3369 13.7572
16.9830
k = 0.3703 0.2152-0.4475 ( 510 PWs) bands (ev):
-4.3349 -1.8256 3.2421 3.3817 5.5123 9.6600 15.0074 16.7378
17.3741
k = 0.3692-0.6347 0.1501 ( 510 PWs) bands (ev):
-4.1087 -2.1865 2.0665 3.8449 7.4611 10.8721 12.7555 14.9536
16.4084
k = 0.3698-0.6344 0.4504 ( 520 PWs) bands (ev):
-5.0514 -0.5735 2.1760 4.4287 6.9021 10.9010 11.3369 13.7572
16.9830
k = 0.3680-0.6354-0.4504 ( 520 PWs) bands (ev):
-5.0514 -0.5735 2.1760 4.4287 6.9021 10.9010 11.3369 13.7572
16.9830
k = 0.3686-0.6350-0.1501 ( 510 PWs) bands (ev):
-4.1087 -2.1865 2.0665 3.8449 7.4611 10.8721 12.7555 14.9536
16.4084
k = 0.3698-0.3513 0.0510 ( 521 PWs) bands (ev):
-4.9487 -1.8632 2.7435 6.1567 7.2474 11.5341 12.2781 12.8609
15.3162
k = 0.3703-0.3510 0.3512 ( 510 PWs) bands (ev):
-4.3349 -1.8256 3.2421 3.3817 5.5123 9.6600 15.0074 16.7378
17.3741
k = 0.3686-0.3520-0.5495 ( 510 PWs) bands (ev):
-4.1087 -2.1865 2.0665 3.8449 7.4611 10.8721 12.7555 14.9536
16.4084
k = 0.3692-0.3516-0.2492 ( 520 PWs) bands (ev):
-4.5991 -2.7951 4.4619 5.7104 7.2600 10.1663 11.8233 13.0621
17.0367
the Fermi energy is 9.1602 ev
! total energy = -25.46010072 Ry
estimated scf accuracy < 0.00000007 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.46010072 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.08519283 -0.04950250 -0.03508843
atom 2 type 1 force = 0.08519283 0.04950250 0.03508843
Total force = 0.147916 Total SCF correction = 0.000005
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 143.19
0.00086869 -0.00012227 -0.00008667 127.79 -17.99 -12.75
-0.00012227 0.00100807 -0.00005036 -17.99 148.29 -7.41
-0.00008667 -0.00005036 0.00104342 -12.75 -7.41 153.49
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
1.035666575 -0.006586809 -0.004668907
0.507113309 0.903041904 -0.004668807
0.507113267 0.294665767 0.853626814
new unit-cell volume = 277.0254 (a.u.)^3
new positions in cryst coord
As 0.284847527 0.284847538 0.284847521
As -0.284847527 -0.284847538 -0.284847521
new positions in cart coord (alat unit)
As 0.583906997 0.339287840 0.240493657
As -0.583906997 -0.339287840 -0.240493657
Ekin = 0.02016307 Ry T = 707.4 K Etot = -25.43993764
new unit-cell volume = 277.02536 a.u.^3 ( 41.05092 Ang^3 )
density = 6.05952 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.035666575 -0.006586809 -0.004668907
0.507113309 0.903041904 -0.004668807
0.507113267 0.294665767 0.853626814
ATOMIC_POSITIONS (crystal)
As 0.2848475269 0.2848475379 0.2848475207
As -0.2848475269 -0.2848475379 -0.2848475207
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 0.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.7
total cpu time spent up to now is 1.0 secs
total energy = -25.48261156 Ry
estimated scf accuracy < 0.00024650 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.47E-06, avg # of iterations = 1.0
total cpu time spent up to now is 1.0 secs
total energy = -25.48263148 Ry
estimated scf accuracy < 0.00000405 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.05E-08, avg # of iterations = 3.0
total cpu time spent up to now is 1.1 secs
total energy = -25.48263348 Ry
estimated scf accuracy < 0.00000025 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.47E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.1 secs
End of self-consistent calculation
k = 0.1214 0.0705 0.0500 ( 531 PWs) bands (ev):
-7.3953 2.1400 4.8136 4.8136 6.7361 9.2814 10.1557 10.1557
14.5870
k = 0.1227 0.0713 0.3418 ( 522 PWs) bands (ev):
-6.4259 -0.9952 4.2046 4.6914 7.4544 8.4348 9.6012 11.6646
13.8027
k = 0.1187 0.0690-0.5336 ( 520 PWs) bands (ev):
-5.0420 -3.4004 3.9117 4.8908 6.1711 8.9977 10.4165 11.5744
15.8395
k = 0.1200 0.0698-0.2418 ( 525 PWs) bands (ev):
-6.8438 -0.1813 3.9901 5.5432 6.9365 9.3854 10.0522 11.7982
13.7043
k = 0.1227 0.3461-0.0459 ( 522 PWs) bands (ev):
-6.4259 -0.9952 4.2046 4.6914 7.4544 8.4348 9.6012 11.6646
13.8028
k = 0.1240 0.3469 0.2459 ( 519 PWs) bands (ev):
-6.0760 -0.5008 2.6581 3.3349 5.8630 9.0444 11.4131 11.7443
14.3719
k = 0.1200 0.3446-0.6296 ( 510 PWs) bands (ev):
-4.5946 -2.8755 1.6092 3.1158 6.3904 9.5724 11.7627 13.5180
14.7109
k = 0.1214 0.3454-0.3378 ( 521 PWs) bands (ev):
-5.3723 -2.5753 2.2984 5.1800 6.2803 10.1397 10.8751 11.7931
13.9312
k = 0.1187-0.4807 0.2418 ( 520 PWs) bands (ev):
-5.0420 -3.4004 3.9117 4.8908 6.1711 8.9977 10.4165 11.5744
15.8396
k = 0.1200-0.4799 0.5336 ( 510 PWs) bands (ev):
-4.5946 -2.8755 1.6092 3.1158 6.3904 9.5724 11.7627 13.5180
14.7109
k = 0.1161-0.4822-0.3418 ( 510 PWs) bands (ev):
-4.8392 -2.4288 2.3694 2.8295 4.5957 8.9675 13.3657 14.9479
15.4143
k = 0.1174-0.4815-0.0500 ( 521 PWs) bands (ev):
-5.3723 -2.5753 2.2984 5.1800 6.2803 10.1397 10.8751 11.7931
13.9312
k = 0.1200-0.2051 0.1459 ( 525 PWs) bands (ev):
-6.8438 -0.1813 3.9901 5.5432 6.9365 9.3854 10.0522 11.7982
13.7043
k = 0.1214-0.2043 0.4377 ( 521 PWs) bands (ev):
-5.3723 -2.5753 2.2984 5.1800 6.2803 10.1397 10.8751 11.7931
13.9312
k = 0.1174-0.2066-0.4377 ( 521 PWs) bands (ev):
-5.3723 -2.5753 2.2984 5.1800 6.2803 10.1397 10.8751 11.7931
13.9312
k = 0.1187-0.2058-0.1459 ( 525 PWs) bands (ev):
-6.8438 -0.1813 3.9901 5.5432 6.9365 9.3854 10.0522 11.7982
13.7043
k = 0.3615-0.0648-0.0459 ( 522 PWs) bands (ev):
-6.4259 -0.9952 4.2046 4.6914 7.4544 8.4348 9.6012 11.6646
13.8027
k = 0.3628-0.0640 0.2459 ( 519 PWs) bands (ev):
-6.0760 -0.5008 2.6581 3.3349 5.8630 9.0444 11.4131 11.7443
14.3719
k = 0.3588-0.0663-0.6296 ( 510 PWs) bands (ev):
-4.5946 -2.8755 1.6092 3.1158 6.3904 9.5724 11.7627 13.5180
14.7109
k = 0.3601-0.0656-0.3378 ( 521 PWs) bands (ev):
-5.3723 -2.5753 2.2984 5.1800 6.2803 10.1397 10.8751 11.7931
13.9312
k = 0.3628 0.2108-0.1419 ( 519 PWs) bands (ev):
-6.0760 -0.5008 2.6581 3.3349 5.8630 9.0444 11.4131 11.7443
14.3719
k = 0.3641 0.2116 0.1500 ( 522 PWs) bands (ev):
-6.3143 -0.6764 4.8051 4.8051 5.6085 8.3781 8.3781 9.7410
15.4918
k = 0.3601 0.2093-0.7255 ( 520 PWs) bands (ev):
-5.4144 -1.5597 1.7267 3.8324 5.8416 9.5552 10.0383 12.4677
15.5945
k = 0.3615 0.2100-0.4337 ( 510 PWs) bands (ev):
-4.8392 -2.4288 2.3694 2.8295 4.5957 8.9675 13.3657 14.9479
15.4143
k = 0.3588-0.6160 0.1459 ( 510 PWs) bands (ev):
-4.5946 -2.8755 1.6092 3.1158 6.3904 9.5724 11.7627 13.5180
14.7109
k = 0.3601-0.6152 0.4377 ( 520 PWs) bands (ev):
-5.4144 -1.5597 1.7267 3.8324 5.8416 9.5552 10.0383 12.4677
15.5945
k = 0.3562-0.6175-0.4377 ( 520 PWs) bands (ev):
-5.4144 -1.5597 1.7267 3.8324 5.8416 9.5552 10.0383 12.4677
15.5945
k = 0.3575-0.6168-0.1459 ( 510 PWs) bands (ev):
-4.5946 -2.8755 1.6092 3.1158 6.3904 9.5724 11.7627 13.5180
14.7109
k = 0.3601-0.3404 0.0500 ( 521 PWs) bands (ev):
-5.3723 -2.5753 2.2984 5.1800 6.2803 10.1397 10.8751 11.7931
13.9312
k = 0.3615-0.3396 0.3418 ( 510 PWs) bands (ev):
-4.8392 -2.4288 2.3694 2.8295 4.5957 8.9675 13.3657 14.9479
15.4143
k = 0.3575-0.3419-0.5336 ( 510 PWs) bands (ev):
-4.5946 -2.8755 1.6092 3.1158 6.3904 9.5724 11.7627 13.5180
14.7109
k = 0.3588-0.3412-0.2418 ( 520 PWs) bands (ev):
-5.0420 -3.4004 3.9117 4.8908 6.1711 8.9977 10.4165 11.5744
15.8395
the Fermi energy is 8.0652 ev
! total energy = -25.48263350 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.48263350 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.05289950 -0.03073801 -0.02178771
atom 2 type 1 force = 0.05289950 0.03073801 0.02178771
Total force = 0.091846 Total SCF correction = 0.000032
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 33.02
0.00030031 0.00008857 0.00006278 44.18 13.03 9.24
0.00008857 0.00019935 0.00003648 13.03 29.33 5.37
0.00006278 0.00003648 0.00017374 9.24 5.37 25.56
Entering Dynamics; it = 3 time = 0.01451 pico-seconds
new lattice vectors (alat unit) :
1.063155466 -0.004064834 -0.002881245
0.519226888 0.927777978 -0.002881190
0.519226852 0.301704562 0.877371812
new unit-cell volume = 299.4354 (a.u.)^3
new positions in cryst coord
As 0.280293834 0.280293850 0.280293837
As -0.280293834 -0.280293850 -0.280293837
new positions in cart coord (alat unit)
As 0.589068112 0.343477043 0.244306736
As -0.589068112 -0.343477043 -0.244306736
Ekin = 0.04394070 Ry T = 1124.6 K Etot = -25.43869279
new unit-cell volume = 299.43543 a.u.^3 ( 44.37175 Ang^3 )
density = 5.60602 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.063155466 -0.004064834 -0.002881245
0.519226888 0.927777978 -0.002881190
0.519226852 0.301704562 0.877371812
ATOMIC_POSITIONS (crystal)
As 0.2802938344 0.2802938502 0.2802938365
As -0.2802938344 -0.2802938502 -0.2802938365
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.9
total cpu time spent up to now is 1.3 secs
total energy = -25.48858508 Ry
estimated scf accuracy < 0.00039499 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.95E-06, avg # of iterations = 1.7
total cpu time spent up to now is 1.4 secs
total energy = -25.48863284 Ry
estimated scf accuracy < 0.00000753 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.53E-08, avg # of iterations = 2.9
total cpu time spent up to now is 1.4 secs
total energy = -25.48863554 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-09, avg # of iterations = 1.0
total cpu time spent up to now is 1.5 secs
End of self-consistent calculation
k = 0.1180 0.0689 0.0490 ( 531 PWs) bands (ev):
-7.6349 0.6485 4.2081 4.2106 5.7398 8.3133 9.1782 9.1960
13.4439
k = 0.1187 0.0693 0.3333 ( 522 PWs) bands (ev):
-6.7271 -1.8799 3.4751 4.2083 6.4760 7.1944 8.3127 10.5227
12.7036
k = 0.1164 0.0680-0.5197 ( 520 PWs) bands (ev):
-5.4462 -3.9919 3.4647 4.0755 5.2009 7.9212 9.0423 10.0216
14.8031
k = 0.1172 0.0684-0.2354 ( 525 PWs) bands (ev):
-7.1262 -1.1207 3.4692 4.6002 5.9306 8.4553 8.7494 10.4542
12.6468
k = 0.1187 0.3376-0.0439 ( 522 PWs) bands (ev):
-6.7270 -1.8798 3.4751 4.2082 6.4759 7.1944 8.3126 10.5226
12.7035
k = 0.1195 0.3381 0.2404 ( 519 PWs) bands (ev):
-6.3979 -1.5524 2.1531 2.8364 4.8350 8.3382 10.1758 10.5369
12.8418
k = 0.1172 0.3367-0.6126 ( 510 PWs) bands (ev):
-5.0461 -3.5396 1.1975 2.4201 5.3786 8.4352 10.8751 12.1365
13.1265
k = 0.1180 0.3371-0.3282 ( 521 PWs) bands (ev):
-5.7687 -3.2434 1.9108 4.2421 5.3497 8.7940 9.6216 10.7199
12.6983
k = 0.1164-0.4686 0.2347 ( 520 PWs) bands (ev):
-5.4462 -3.9918 3.4647 4.0754 5.2009 7.9212 9.0423 10.0215
14.8031
k = 0.1172-0.4682 0.5190 ( 510 PWs) bands (ev):
-5.0461 -3.5396 1.1975 2.4201 5.3786 8.4352 10.8751 12.1365
13.1264
k = 0.1149-0.4695-0.3339 ( 510 PWs) bands (ev):
-5.3012 -3.0401 1.5624 2.3725 3.7169 8.3756 11.8067 13.2706
13.5954
k = 0.1156-0.4691-0.0496 ( 521 PWs) bands (ev):
-5.7615 -3.2544 1.9154 4.2473 5.3437 8.7885 9.6202 10.7092
12.6924
k = 0.1172-0.1999 0.1418 ( 525 PWs) bands (ev):
-7.1262 -1.1206 3.4691 4.6003 5.9305 8.4553 8.7494 10.4543
12.6468
k = 0.1180-0.1994 0.4262 ( 521 PWs) bands (ev):
-5.7687 -3.2435 1.9108 4.2420 5.3498 8.7941 9.6217 10.7199
12.6984
k = 0.1157-0.2008-0.4268 ( 521 PWs) bands (ev):
-5.7615 -3.2544 1.9154 4.2474 5.3438 8.7886 9.6203 10.7092
12.6924
k = 0.1164-0.2003-0.1425 ( 525 PWs) bands (ev):
-7.1238 -1.1254 3.4651 4.6010 5.9406 8.4530 8.7473 10.4445
12.6471
k = 0.3524-0.0626-0.0445 ( 522 PWs) bands (ev):
-6.7265 -1.8732 3.4702 4.2042 6.4643 7.1836 8.3059 10.5381
12.7105
k = 0.3531-0.0622 0.2398 ( 519 PWs) bands (ev):
-6.4024 -1.5421 2.1477 2.8432 4.8315 8.3386 10.1641 10.5416
12.8480
k = 0.3508-0.0635-0.6132 ( 510 PWs) bands (ev):
-5.0545 -3.5325 1.1991 2.4224 5.3829 8.4494 10.8811 12.1231
13.1195
k = 0.3516-0.0631-0.3289 ( 521 PWs) bands (ev):
-5.7636 -3.2503 1.9164 4.2381 5.3498 8.8034 9.6014 10.7091
12.6931
k = 0.3531 0.2061-0.1374 ( 519 PWs) bands (ev):
-6.4024 -1.5422 2.1477 2.8433 4.8315 8.3386 10.1641 10.5415
12.8479
k = 0.3539 0.2066 0.1469 ( 522 PWs) bands (ev):
-6.5919 -1.7772 4.2687 4.2698 4.8355 7.3759 7.3902 8.3309
14.3960
k = 0.3516 0.2052-0.7061 ( 520 PWs) bands (ev):
-5.7543 -2.5530 1.3347 3.3520 4.9029 8.4161 8.8453 11.2788
14.3236
k = 0.3524 0.2057-0.4217 ( 510 PWs) bands (ev):
-5.3151 -3.0259 1.5629 2.3820 3.7191 8.3792 11.8080 13.2624
13.5936
k = 0.3508-0.6001 0.1412 ( 510 PWs) bands (ev):
-5.0545 -3.5325 1.1991 2.4224 5.3828 8.4494 10.8810 12.1232
13.1194
k = 0.3516-0.5996 0.4255 ( 520 PWs) bands (ev):
-5.7543 -2.5530 1.3348 3.3519 4.9028 8.4162 8.8453 11.2788
14.3238
k = 0.3493-0.6010-0.4274 ( 520 PWs) bands (ev):
-5.7523 -2.5497 1.3332 3.3442 4.8903 8.4155 8.8435 11.2945
14.3261
k = 0.3500-0.6005-0.1431 ( 510 PWs) bands (ev):
-5.0498 -3.5341 1.1980 2.4196 5.3808 8.4249 10.8798 12.1248
13.1361
k = 0.3516-0.3313 0.0483 ( 521 PWs) bands (ev):
-5.7636 -3.2503 1.9164 4.2380 5.3498 8.8033 9.6013 10.7091
12.6931
k = 0.3524-0.3309 0.3327 ( 510 PWs) bands (ev):
-5.3152 -3.0258 1.5629 2.3820 3.7192 8.3792 11.8080 13.2623
13.5936
k = 0.3500-0.3322-0.5203 ( 510 PWs) bands (ev):
-5.0499 -3.5341 1.1980 2.4196 5.3809 8.4250 10.8798 12.1247
13.1361
k = 0.3508-0.3318-0.2360 ( 520 PWs) bands (ev):
-5.4359 -3.9989 3.4566 4.0822 5.1866 7.9072 9.0348 10.0307
14.8073
the Fermi energy is 6.8405 ev
! total energy = -25.48863557 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00000000 Ry
internal energy E=F+TS = -25.48863557 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02094063 -0.01238203 -0.00880409
atom 2 type 1 force = 0.02094063 0.01238203 0.00880409
Total force = 0.036588 Total SCF correction = 0.000015
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -45.74
-0.00015245 0.00018630 0.00013247 -22.43 27.41 19.49
0.00018630 -0.00036111 0.00008361 27.41 -53.12 12.30
0.00013247 0.00008361 -0.00041925 19.49 12.30 -61.67
Entering Dynamics; it = 4 time = 0.02177 pico-seconds
new lattice vectors (alat unit) :
1.053212470 -0.001017816 -0.000717115
0.532961642 0.912759575 -0.000621392
0.532965173 0.309788773 0.860301180
new unit-cell volume = 285.2410 (a.u.)^3
new positions in cryst coord
As 0.275744507 0.275406511 0.275413419
As -0.275744507 -0.275406511 -0.275413419
new positions in cart coord (alat unit)
As 0.583984419 0.336419257 0.236569613
As -0.583984419 -0.336419257 -0.236569613
Ekin = 0.04764618 Ry T = 1307.0 K Etot = -25.44098939
new unit-cell volume = 285.24098 a.u.^3 ( 42.26835 Ang^3 )
density = 5.88499 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053212470 -0.001017816 -0.000717115
0.532961642 0.912759575 -0.000621392
0.532965173 0.309788773 0.860301180
ATOMIC_POSITIONS (crystal)
As 0.2757445067 0.2754065105 0.2754134186
As -0.2757445067 -0.2754065105 -0.2754134186
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.1
total cpu time spent up to now is 1.7 secs
total energy = -25.49720013 Ry
estimated scf accuracy < 0.00041614 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.16E-06, avg # of iterations = 2.0
total cpu time spent up to now is 1.7 secs
total energy = -25.49728895 Ry
estimated scf accuracy < 0.00002275 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.28E-07, avg # of iterations = 2.0
total cpu time spent up to now is 1.8 secs
total energy = -25.49729329 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.94E-09, avg # of iterations = 1.5
total cpu time spent up to now is 1.8 secs
End of self-consistent calculation
k = 0.1188 0.0676 0.0474 ( 531 PWs) bands (ev):
-7.3387 1.3010 4.9331 5.0122 6.1809 9.2188 9.8951 9.9897
14.0142
k = 0.1190 0.0677 0.3378 ( 522 PWs) bands (ev):
-6.3717 -1.3137 3.7778 5.0337 7.3578 7.7813 8.7018 11.3742
13.3261
k = 0.1184 0.0675-0.5335 ( 520 PWs) bands (ev):
-4.9520 -3.5708 4.1910 4.3975 5.7723 8.6952 9.3696 10.3041
15.4026
k = 0.1186 0.0675-0.2431 ( 525 PWs) bands (ev):
-6.7924 -0.4241 4.1813 5.0302 6.3777 9.0849 9.5252 11.0076
13.1023
k = 0.1190 0.3413-0.0513 ( 522 PWs) bands (ev):
-6.3683 -1.3037 3.7731 5.0206 7.3396 7.7697 8.6915 11.3733
13.3186
k = 0.1192 0.3414 0.2391 ( 519 PWs) bands (ev):
-6.0291 -0.9764 2.5845 3.4836 5.0901 9.4104 11.1222 11.3989
13.3376
k = 0.1186 0.3412-0.6322 ( 510 PWs) bands (ev):
-4.5673 -2.9830 1.5752 2.6837 5.8580 9.2919 11.7928 12.9751
13.6362
k = 0.1188 0.3413-0.3418 ( 521 PWs) bands (ev):
-5.3238 -2.6986 2.4389 4.5557 5.7814 9.2207 10.5266 11.4464
13.2235
k = 0.1184-0.4798 0.2447 ( 520 PWs) bands (ev):
-4.9429 -3.5658 4.1746 4.3904 5.7570 8.6747 9.3580 10.2938
15.4202
k = 0.1186-0.4797 0.5352 ( 510 PWs) bands (ev):
-4.5623 -2.9836 1.5705 2.6828 5.8573 9.2764 11.7886 12.9698
13.6318
k = 0.1180-0.4800-0.3362 ( 510 PWs) bands (ev):
-4.8805 -2.3476 1.7258 2.9914 3.9762 9.2081 12.4726 13.9119
14.2491
k = 0.1182-0.4799-0.0457 ( 521 PWs) bands (ev):
-5.3485 -2.6440 2.4217 4.5146 5.8078 9.1824 10.4712 11.5073
13.2357
k = 0.1186-0.2061 0.1460 ( 525 PWs) bands (ev):
-6.7910 -0.4173 4.1646 5.0348 6.3728 9.0841 9.5141 11.0064
13.1023
k = 0.1188-0.2060 0.4365 ( 521 PWs) bands (ev):
-5.3258 -2.7039 2.4434 4.5623 5.7892 9.2182 10.5432 11.4505
13.2225
k = 0.1182-0.2063-0.4348 ( 521 PWs) bands (ev):
-5.3541 -2.6479 2.4231 4.5246 5.8175 9.1941 10.5020 11.5172
13.2408
k = 0.1184-0.2062-0.1444 ( 525 PWs) bands (ev):
-6.7997 -0.3729 4.1385 5.0406 6.3098 9.0522 9.5373 11.0600
13.1235
k = 0.3560-0.0709-0.0497 ( 522 PWs) bands (ev):
-6.3616 -1.3159 3.7914 5.0039 7.3575 7.7873 8.7034 11.2656
13.2941
k = 0.3561-0.0708 0.2408 ( 519 PWs) bands (ev):
-6.0044 -1.0292 2.5918 3.4932 5.0968 9.3950 11.1473 11.3512
13.2943
k = 0.3556-0.0711-0.6306 ( 510 PWs) bands (ev):
-4.5251 -3.0094 1.5749 2.6582 5.8123 9.2331 11.7791 13.0471
13.6563
k = 0.3558-0.0710-0.3401 ( 521 PWs) bands (ev):
-5.3349 -2.6517 2.4014 4.5492 5.7606 9.1303 10.5354 11.5075
13.2268
k = 0.3561 0.2028-0.1484 ( 519 PWs) bands (ev):
-6.0042 -1.0279 2.5834 3.5091 5.0922 9.3892 11.1351 11.3435
13.2936
k = 0.3563 0.2029 0.1421 ( 522 PWs) bands (ev):
-6.1978 -1.6433 5.0769 5.1168 6.0179 7.9434 8.0023 8.9905
15.1508
k = 0.3558 0.2026-0.7292 ( 520 PWs) bands (ev):
-5.2656 -2.2666 1.7460 4.0593 5.4533 9.4548 9.5287 12.3405
14.8054
k = 0.3560 0.2027-0.4388 ( 510 PWs) bands (ev):
-4.8201 -2.4229 1.7256 3.0074 3.9361 9.1932 12.4497 13.8976
14.3372
k = 0.3556-0.6184 0.1477 ( 510 PWs) bands (ev):
-4.5222 -3.0049 1.5728 2.6526 5.8011 9.2205 11.7840 13.0452
13.6520
k = 0.3558-0.6183 0.4381 ( 520 PWs) bands (ev):
-5.2628 -2.2647 1.7503 4.0463 5.4421 9.4598 9.5186 12.3485
14.8280
k = 0.3552-0.6185-0.4332 ( 520 PWs) bands (ev):
-5.2661 -2.2782 1.7709 4.0501 5.4741 9.4839 9.4989 12.2823
14.8851
k = 0.3554-0.6184-0.1428 ( 510 PWs) bands (ev):
-4.5330 -3.0005 1.5656 2.6696 5.8042 9.3043 11.7716 13.0277
13.5709
k = 0.3558-0.3446 0.0490 ( 521 PWs) bands (ev):
-5.3312 -2.6531 2.4047 4.5456 5.7587 9.1162 10.5208 11.5011
13.2215
k = 0.3560-0.3446 0.3395 ( 510 PWs) bands (ev):
-4.8162 -2.4234 1.7263 2.9900 3.9433 9.1934 12.4509 13.8898
14.3355
k = 0.3554-0.3448-0.5319 ( 510 PWs) bands (ev):
-4.5308 -3.0057 1.5629 2.6744 5.8144 9.3013 11.7633 13.0246
13.5705
k = 0.3556-0.3447-0.2414 ( 520 PWs) bands (ev):
-4.9736 -3.5155 4.1718 4.3405 5.7856 8.6997 9.3611 10.2161
15.4667
the Fermi energy is 7.5656 ev
! total energy = -25.49729333 Ry
estimated scf accuracy < 5.8E-09 Ry
smearing contrib. (-TS) = 0.00000030 Ry
internal energy E=F+TS = -25.49729363 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00954119 -0.00435541 -0.00290217
atom 2 type 1 force = 0.00954119 0.00435541 0.00290217
Total force = 0.015390 Total SCF correction = 0.000047
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -22.03
-0.00004030 0.00010003 0.00007153 -5.93 14.71 10.52
0.00010003 -0.00019112 0.00002129 14.71 -28.12 3.13
0.00007153 0.00002129 -0.00021779 10.52 3.13 -32.04
Entering Dynamics; it = 5 time = 0.02903 pico-seconds
new lattice vectors (alat unit) :
1.055101040 0.004328348 0.003066726
0.549629052 0.912543474 0.002894933
0.549627979 0.318991691 0.859440566
new unit-cell volume = 283.7063 (a.u.)^3
new positions in cryst coord
As 0.266380272 0.275301564 0.277275208
As -0.266380272 -0.275301564 -0.277275208
new positions in cart coord (alat unit)
As 0.584770051 0.340826119 0.239915456
As -0.584770051 -0.340826119 -0.239915456
Ekin = 0.02805375 Ry T = 1226.3 K Etot = -25.46923958
new unit-cell volume = 283.70630 a.u.^3 ( 42.04094 Ang^3 )
density = 5.91682 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.055101040 0.004328348 0.003066726
0.549629052 0.912543474 0.002894933
0.549627979 0.318991691 0.859440566
ATOMIC_POSITIONS (crystal)
As 0.2663802719 0.2753015641 0.2772752077
As -0.2663802719 -0.2753015641 -0.2772752077
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 1.9 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.3
total cpu time spent up to now is 2.0 secs
total energy = -25.49851609 Ry
estimated scf accuracy < 0.00020429 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.04E-06, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
WARNING: integrated charge= 9.99769142, expected= 10.00000000
total energy = -25.50059741 Ry
estimated scf accuracy < 0.00001252 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.25E-07, avg # of iterations = 2.0
total cpu time spent up to now is 2.1 secs
WARNING: integrated charge= 9.99706876, expected= 10.00000000
total energy = -25.50022037 Ry
estimated scf accuracy < 0.00000061 Ry
iteration # 4 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.10E-09, avg # of iterations = 1.5
total cpu time spent up to now is 2.2 secs
End of self-consistent calculation
k = 0.1181 0.0657 0.0455 ( 531 PWs) bands (ev):
-7.2817 1.2683 5.1912 5.2367 6.1191 9.4549 9.9931 10.1416
14.0719
k = 0.1172 0.0653 0.3371 ( 522 PWs) bands (ev):
-6.3168 -1.2242 3.7691 5.2307 7.5375 7.8381 8.7479 11.3608
13.5848
k = 0.1198 0.0666-0.5376 ( 520 PWs) bands (ev):
-4.9167 -3.4083 4.3192 4.4378 5.8315 8.8089 9.3241 10.0653
15.1586
k = 0.1189 0.0661-0.2460 ( 525 PWs) bands (ev):
-6.7266 -0.2789 4.3832 4.9352 6.4433 8.9608 9.6842 10.9965
13.1443
k = 0.1172 0.3405-0.0559 ( 522 PWs) bands (ev):
-6.3040 -1.2125 3.7384 5.2255 7.5105 7.8161 8.6979 11.3914
13.5278
k = 0.1164 0.3401 0.2357 ( 519 PWs) bands (ev):
-5.9603 -1.0191 2.7028 3.7340 5.0316 9.8771 11.3341 11.5163
13.1983
k = 0.1189 0.3413-0.6391 ( 510 PWs) bands (ev):
-4.4715 -2.9115 1.6518 2.6743 5.9450 9.4247 12.0682 13.1275
13.5060
k = 0.1181 0.3409-0.3475 ( 521 PWs) bands (ev):
-5.2552 -2.5328 2.4890 4.5479 5.7976 9.0560 10.6275 11.6976
13.1816
k = 0.1197-0.4838 0.2485 ( 520 PWs) bands (ev):
-4.8581 -3.4459 4.2813 4.4207 5.8080 8.7725 9.2829 10.0513
15.2045
k = 0.1189-0.4843 0.5400 ( 510 PWs) bands (ev):
-4.4370 -2.9459 1.6510 2.6648 5.9607 9.3642 12.1190 13.1276
13.4527
k = 0.1214-0.4830-0.3347 ( 510 PWs) bands (ev):
-4.7330 -2.3716 1.7548 3.2166 3.9013 9.5400 12.4346 13.6827
14.2488
k = 0.1206-0.4834-0.0431 ( 521 PWs) bands (ev):
-5.2411 -2.5516 2.5794 4.4323 5.8024 9.0172 10.5553 11.6735
13.2891
k = 0.1189-0.2091 0.1470 ( 525 PWs) bands (ev):
-6.7201 -0.2785 4.3547 4.9681 6.4000 8.9800 9.6812 10.9719
13.1030
k = 0.1181-0.2095 0.4386 ( 521 PWs) bands (ev):
-5.2620 -2.5416 2.4896 4.5726 5.8325 9.0270 10.6609 11.7430
13.1475
k = 0.1206-0.2082-0.4362 ( 521 PWs) bands (ev):
-5.2671 -2.5347 2.5508 4.4667 5.8533 9.0089 10.6142 11.7567
13.2565
k = 0.1197-0.2086-0.1446 ( 525 PWs) bands (ev):
-6.7224 -0.2629 4.3818 5.0516 6.1327 8.9989 9.8464 10.9824
12.9730
k = 0.3559-0.0772-0.0535 ( 522 PWs) bands (ev):
-6.2697 -1.2694 3.6581 5.3414 7.6464 7.8081 8.5680 11.3238
13.3230
k = 0.3550-0.0776 0.2381 ( 519 PWs) bands (ev):
-5.9321 -1.0235 2.6903 3.7017 5.0360 9.6621 11.3315 11.5222
13.3205
k = 0.3576-0.0764-0.6367 ( 510 PWs) bands (ev):
-4.4862 -2.8049 1.6349 2.6226 5.7280 9.4597 11.8121 13.1012
13.7307
k = 0.3567-0.0768-0.3451 ( 521 PWs) bands (ev):
-5.2229 -2.5382 2.5703 4.4607 5.6125 9.0252 10.6580 11.5443
13.3951
k = 0.3551 0.1976-0.1550 ( 519 PWs) bands (ev):
-5.9357 -1.0057 2.6718 3.7225 5.0258 9.6194 11.3046 11.5189
13.3613
k = 0.3542 0.1972 0.1366 ( 522 PWs) bands (ev):
-6.1341 -1.8117 5.2647 5.4951 6.4257 7.9787 8.2157 9.0977
15.2222
k = 0.3567 0.1984-0.7381 ( 520 PWs) bands (ev):
-5.1933 -2.3200 1.8948 4.2617 5.5298 9.6397 9.7551 12.5622
14.7744
k = 0.3559 0.1980-0.4465 ( 510 PWs) bands (ev):
-4.7692 -2.1943 1.5960 3.2174 3.8575 9.3067 12.4203 13.8917
14.3124
k = 0.3576-0.6268 0.1494 ( 510 PWs) bands (ev):
-4.4754 -2.7994 1.6339 2.6063 5.6956 9.4308 11.8416 13.0870
13.7229
k = 0.3567-0.6272 0.4410 ( 520 PWs) bands (ev):
-5.1783 -2.3295 1.8890 4.2515 5.5137 9.6245 9.7570 12.5902
14.8022
k = 0.3592-0.6259-0.4337 ( 520 PWs) bands (ev):
-5.1430 -2.4176 1.8496 4.3368 5.6379 9.5315 9.8384 12.5397
14.8267
k = 0.3584-0.6264-0.1422 ( 510 PWs) bands (ev):
-4.3928 -2.9430 1.6548 2.6149 5.7899 9.4293 12.1001 13.0856
13.4570
k = 0.3567-0.3520 0.0480 ( 521 PWs) bands (ev):
-5.2032 -2.5644 2.6003 4.4507 5.5953 9.0061 10.6349 11.4983
13.3966
k = 0.3559-0.3524 0.3395 ( 510 PWs) bands (ev):
-4.7351 -2.2476 1.6238 3.1887 3.8628 9.3354 12.4122 13.8387
14.3209
k = 0.3584-0.3512-0.5352 ( 510 PWs) bands (ev):
-4.3672 -2.9843 1.6548 2.6217 5.8365 9.3946 12.1250 13.0836
13.4344
k = 0.3576-0.3516-0.2436 ( 520 PWs) bands (ev):
-4.7401 -3.5670 4.1611 4.4282 5.9119 8.8099 9.2251 9.9572
15.3676
the Fermi energy is 7.7125 ev
WARNING: integrated charge= 9.99699463, expected= 10.00000000
! total energy = -25.50025217 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00005828 Ry
internal energy E=F+TS = -25.50031045 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00461176 -0.00185421 -0.00172419
atom 2 type 1 force = -0.00461176 0.00185421 0.00172419
Total force = 0.007440 Total SCF correction = 0.000086
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -24.22
-0.00012699 0.00003041 0.00002797 -18.68 4.47 4.12
0.00003041 -0.00017193 0.00000422 4.47 -25.29 0.62
0.00002797 0.00000422 -0.00019498 4.12 0.62 -28.68
Entering Dynamics; it = 6 time = 0.03628 pico-seconds
new lattice vectors (alat unit) :
1.057721945 0.010217677 0.007128605
0.567130994 0.911123950 0.006499885
0.567037630 0.317229482 0.857039053
new unit-cell volume = 281.2785 (a.u.)^3
new positions in cryst coord
As 0.266503059 0.275360510 0.277323005
As -0.266503059 -0.275360510 -0.277323005
new positions in cart coord (alat unit)
As 0.595304193 0.341585631 0.241366252
As -0.595304193 -0.341585631 -0.241366252
Ekin = 0.01876853 Ry T = 1112.7 K Etot = -25.48148364
new unit-cell volume = 281.27851 a.u.^3 ( 41.68118 Ang^3 )
density = 5.96789 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.057721945 0.010217677 0.007128605
0.567130994 0.911123950 0.006499885
0.567037630 0.317229482 0.857039053
ATOMIC_POSITIONS (crystal)
As 0.2665030589 0.2753605100 0.2773230045
As -0.2665030589 -0.2753605100 -0.2773230045
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99699, renormalised to 10.00000
total cpu time spent up to now is 2.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.3
total cpu time spent up to now is 2.3 secs
total energy = -25.49878647 Ry
estimated scf accuracy < 0.00002239 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.24E-07, avg # of iterations = 1.2
total cpu time spent up to now is 2.4 secs
total energy = -25.49878842 Ry
estimated scf accuracy < 0.00000084 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.42E-09, avg # of iterations = 2.8
total cpu time spent up to now is 2.4 secs
End of self-consistent calculation
k = 0.1173 0.0639 0.0446 ( 531 PWs) bands (ev):
-7.2712 1.3520 5.3811 5.3998 6.1673 9.5729 10.0946 10.3168
14.3417
k = 0.1153 0.0630 0.3379 ( 522 PWs) bands (ev):
-6.3018 -1.1145 3.7426 5.3517 7.7822 7.9859 8.9637 11.4385
13.7575
k = 0.1212 0.0656-0.5420 ( 520 PWs) bands (ev):
-4.8756 -3.3184 4.3151 4.5259 6.0053 8.9556 9.4923 10.0039
15.0616
k = 0.1192 0.0648-0.2487 ( 525 PWs) bands (ev):
-6.6998 -0.1328 4.5340 4.9475 6.4349 9.0537 9.7998 11.1264
13.2608
k = 0.1153 0.3402-0.0564 ( 522 PWs) bands (ev):
-6.2921 -1.1102 3.7148 5.3572 7.7680 7.9744 8.9232 11.4730
13.7085
k = 0.1133 0.3394 0.2370 ( 519 PWs) bands (ev):
-5.9418 -0.9520 2.7782 3.8406 5.1763 10.0436 11.6199 11.7099
13.3983
k = 0.1192 0.3420-0.6430 ( 510 PWs) bands (ev):
-4.4190 -2.8275 1.7212 2.7014 6.0346 9.6438 12.1880 13.2804
13.5664
k = 0.1172 0.3411-0.3497 ( 521 PWs) bands (ev):
-5.2263 -2.4058 2.5238 4.6442 5.7808 9.1393 10.8516 11.9369
13.3532
k = 0.1212-0.4888 0.2466 ( 520 PWs) bands (ev):
-4.8228 -3.3626 4.2908 4.5172 5.9933 8.9372 9.4584 10.0015
15.0861
k = 0.1193-0.4897 0.5399 ( 510 PWs) bands (ev):
-4.3872 -2.8630 1.7252 2.6919 6.0508 9.5932 12.2431 13.2783
13.5284
k = 0.1252-0.4871-0.3401 ( 510 PWs) bands (ev):
-4.6277 -2.3386 1.8226 3.2905 3.9542 9.5730 12.5316 13.7833
14.3743
k = 0.1232-0.4879-0.0468 ( 521 PWs) bands (ev):
-5.1691 -2.4763 2.6447 4.5486 5.7640 9.0399 10.7398 11.8032
13.3752
k = 0.1192-0.2125 0.1456 ( 525 PWs) bands (ev):
-6.6940 -0.1394 4.5157 4.9812 6.3990 9.0696 9.8068 11.1039
13.2182
k = 0.1173-0.2133 0.4389 ( 521 PWs) bands (ev):
-5.2305 -2.4107 2.5199 4.6648 5.8068 9.1116 10.8751 11.9707
13.3205
k = 0.1232-0.2107-0.4411 ( 521 PWs) bands (ev):
-5.1915 -2.4534 2.6132 4.5741 5.8053 9.0214 10.7724 11.8820
13.3364
k = 0.1212-0.2116-0.1477 ( 525 PWs) bands (ev):
-6.6804 -0.1099 4.4678 5.0767 6.1642 9.0641 9.9093 11.0540
13.0582
k = 0.3557-0.0838-0.0585 ( 522 PWs) bands (ev):
-6.2434 -1.0920 3.6026 5.3858 7.7727 7.8852 8.7256 11.4574
13.5050
k = 0.3538-0.0847 0.2348 ( 519 PWs) bands (ev):
-5.9331 -0.9214 2.7076 3.9132 5.1438 9.8125 11.5627 11.7035
13.5490
k = 0.3597-0.0821-0.6451 ( 510 PWs) bands (ev):
-4.4762 -2.6798 1.7208 2.6430 5.7893 9.7271 12.0358 13.2367
13.8038
k = 0.3577-0.0830-0.3518 ( 521 PWs) bands (ev):
-5.1532 -2.4178 2.6168 4.5055 5.5664 9.0812 10.7126 11.6812
13.5067
k = 0.3538 0.1925-0.1595 ( 519 PWs) bands (ev):
-5.9380 -0.9034 2.6975 3.9202 5.1361 9.7772 11.5453 11.7075
13.5945
k = 0.3518 0.1917 0.1339 ( 522 PWs) bands (ev):
-6.1702 -1.7787 5.4785 5.6448 6.7154 8.1610 8.4896 9.3519
15.3033
k = 0.3577 0.1943-0.7461 ( 520 PWs) bands (ev):
-5.2293 -2.2350 1.9685 4.4393 5.7537 9.8680 10.0107 12.7545
14.8426
k = 0.3557 0.1934-0.4528 ( 510 PWs) bands (ev):
-4.7400 -2.1107 1.6601 3.4000 3.8923 9.3760 12.5491 14.0696
14.4055
k = 0.3597-0.6365 0.1435 ( 510 PWs) bands (ev):
-4.4695 -2.6769 1.7217 2.6321 5.7664 9.7107 12.0636 13.2203
13.8012
k = 0.3577-0.6374 0.4368 ( 520 PWs) bands (ev):
-5.2166 -2.2447 1.9575 4.4395 5.7461 9.8396 10.0314 12.7789
14.8460
k = 0.3637-0.6348-0.4432 ( 520 PWs) bands (ev):
-5.1659 -2.3022 1.9394 4.4235 5.7747 9.7422 10.0728 12.8356
14.9744
k = 0.3617-0.6356-0.1499 ( 510 PWs) bands (ev):
-4.3576 -2.8100 1.7113 2.6231 5.8492 9.5742 12.2911 13.1494
13.5867
k = 0.3577-0.3602 0.0425 ( 521 PWs) bands (ev):
-5.1349 -2.4460 2.6447 4.5010 5.5512 9.0718 10.7036 11.6368
13.5112
k = 0.3558-0.3610 0.3358 ( 510 PWs) bands (ev):
-4.7056 -2.1677 1.6883 3.3843 3.8917 9.4017 12.5402 14.0222
14.4140
k = 0.3617-0.3584-0.5442 ( 510 PWs) bands (ev):
-4.3318 -2.8490 1.7138 2.6252 5.8872 9.5398 12.3198 13.1510
13.5658
k = 0.3597-0.3593-0.2508 ( 520 PWs) bands (ev):
-4.6294 -3.4783 4.1362 4.4525 5.9725 8.8265 9.3142 9.9034
15.3030
the Fermi energy is 7.8320 ev
! total energy = -25.49878861 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00003862 Ry
internal energy E=F+TS = -25.49882724 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00357814 -0.00274475 -0.00287316
atom 2 type 1 force = -0.00357814 0.00274475 0.00287316
Total force = 0.007562 Total SCF correction = 0.000181
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -12.11
-0.00008629 -0.00004745 -0.00003241 -12.69 -6.98 -4.77
-0.00004745 -0.00007540 0.00001123 -6.98 -11.09 1.65
-0.00003241 0.00001123 -0.00008530 -4.77 1.65 -12.55
Entering Dynamics; it = 7 time = 0.04354 pico-seconds
new lattice vectors (alat unit) :
1.060462893 0.007246507 0.004857056
0.561262044 0.908844338 0.004072632
0.561076536 0.316753954 0.853891495
new unit-cell volume = 281.3155 (a.u.)^3
new positions in cryst coord
As 0.266861357 0.275225291 0.277098517
As -0.266861357 -0.275225291 -0.277098517
new positions in cart coord (alat unit)
As 0.592943551 0.339842811 0.239029118
As -0.592943551 -0.339842811 -0.239029118
Ekin = 0.00765171 Ry T = 972.0 K Etot = -25.49113691
new unit-cell volume = 281.31547 a.u.^3 ( 41.68665 Ang^3 )
density = 5.96711 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.060462893 0.007246507 0.004857056
0.561262044 0.908844338 0.004072632
0.561076536 0.316753954 0.853891495
ATOMIC_POSITIONS (crystal)
As 0.2668613566 0.2752252907 0.2770985166
As -0.2668613566 -0.2752252907 -0.2770985166
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.56E-08, avg # of iterations = 1.1
total cpu time spent up to now is 2.6 secs
total energy = -25.49896436 Ry
estimated scf accuracy < 0.00000357 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.57E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.7 secs
total energy = -25.49896461 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.27E-09, avg # of iterations = 1.2
total cpu time spent up to now is 2.7 secs
End of self-consistent calculation
k = 0.1172 0.0649 0.0453 ( 531 PWs) bands (ev):
-7.2638 1.3696 5.3164 5.4093 6.1867 9.5715 10.0804 10.3159
14.2753
k = 0.1159 0.0645 0.3391 ( 522 PWs) bands (ev):
-6.2866 -1.1110 3.7680 5.3241 7.7230 7.9653 8.9169 11.4275
13.7184
k = 0.1199 0.0659-0.5424 ( 520 PWs) bands (ev):
-4.8603 -3.3142 4.3268 4.4926 5.9682 8.9334 9.4509 10.0265
15.1618
k = 0.1186 0.0654-0.2486 ( 525 PWs) bands (ev):
-6.6956 -0.1256 4.4874 4.9799 6.4408 9.0573 9.7869 11.1386
13.2484
k = 0.1158 0.3414-0.0563 ( 522 PWs) bands (ev):
-6.2790 -1.1092 3.7419 5.3367 7.7142 7.9548 8.8839 11.4648
13.6747
k = 0.1145 0.3409 0.2375 ( 519 PWs) bands (ev):
-5.9240 -0.9574 2.7566 3.8634 5.1501 9.9981 11.5715 11.6624
13.3701
k = 0.1185 0.3423-0.6440 ( 510 PWs) bands (ev):
-4.4001 -2.8279 1.7128 2.6915 5.9900 9.6022 12.1923 13.2967
13.5888
k = 0.1171 0.3418-0.3502 ( 521 PWs) bands (ev):
-5.2165 -2.4018 2.5285 4.6150 5.8070 9.1022 10.7829 11.9154
13.3155
k = 0.1201-0.4879 0.2485 ( 520 PWs) bands (ev):
-4.8134 -3.3585 4.3074 4.4926 5.9584 8.9195 9.4256 10.0309
15.1791
k = 0.1187-0.4884 0.5423 ( 510 PWs) bands (ev):
-4.3721 -2.8606 1.7181 2.6825 6.0048 9.5538 12.2469 13.3009
13.5593
k = 0.1228-0.4869-0.3392 ( 510 PWs) bands (ev):
-4.6282 -2.3436 1.8107 3.3222 3.9304 9.5752 12.5438 13.8231
14.4398
k = 0.1214-0.4874-0.0454 ( 521 PWs) bands (ev):
-5.1708 -2.4809 2.6350 4.5506 5.7810 9.0805 10.7639 11.7875
13.3928
k = 0.1186-0.2115 0.1469 ( 525 PWs) bands (ev):
-6.6905 -0.1364 4.4800 5.0065 6.4118 9.0753 9.7951 11.1179
13.2084
k = 0.1173-0.2120 0.4407 ( 521 PWs) bands (ev):
-5.2191 -2.4056 2.5220 4.6337 5.8272 9.0728 10.8047 11.9474
13.2859
k = 0.1213-0.2105-0.4408 ( 521 PWs) bands (ev):
-5.1900 -2.4571 2.6033 4.5716 5.8158 9.0552 10.7867 11.8608
13.3547
k = 0.1200-0.2110-0.1470 ( 525 PWs) bands (ev):
-6.6815 -0.1529 4.5075 5.0750 6.2274 9.1088 9.9214 11.0576
13.0667
k = 0.3544-0.0811-0.0564 ( 522 PWs) bands (ev):
-6.2496 -1.1282 3.6442 5.4242 7.7906 7.9190 8.7344 11.5133
13.4945
k = 0.3531-0.0816 0.2374 ( 519 PWs) bands (ev):
-5.9233 -0.9122 2.7231 3.8598 5.1377 9.8046 11.5388 11.7060
13.5218
k = 0.3571-0.0801-0.6441 ( 510 PWs) bands (ev):
-4.4571 -2.7004 1.7009 2.6653 5.8211 9.6920 11.9962 13.2177
13.7775
k = 0.3558-0.0806-0.3503 ( 521 PWs) bands (ev):
-5.1681 -2.4453 2.6338 4.5305 5.6456 9.1376 10.7570 11.6852
13.5012
k = 0.3530 0.1953-0.1580 ( 519 PWs) bands (ev):
-5.9287 -0.8924 2.7163 3.8594 5.1327 9.7716 11.5262 11.7106
13.5653
k = 0.3517 0.1948 0.1358 ( 522 PWs) bands (ev):
-6.1462 -1.7634 5.4187 5.6439 6.6667 8.1376 8.4267 9.3161
15.3203
k = 0.3557 0.1963-0.7457 ( 520 PWs) bands (ev):
-5.1982 -2.2379 1.9705 4.3908 5.7101 9.8326 9.9678 12.7391
14.9012
k = 0.3544 0.1958-0.4519 ( 510 PWs) bands (ev):
-4.7361 -2.1003 1.6639 3.3387 3.9228 9.3837 12.5672 14.0399
14.4086
k = 0.3573-0.6339 0.1468 ( 510 PWs) bands (ev):
-4.4531 -2.6977 1.7035 2.6563 5.8059 9.6775 12.0191 13.2002
13.7789
k = 0.3559-0.6344 0.4406 ( 520 PWs) bands (ev):
-5.1872 -2.2471 1.9577 4.3959 5.7044 9.8094 9.9867 12.7629
14.8950
k = 0.3600-0.6329-0.4409 ( 520 PWs) bands (ev):
-5.1496 -2.3062 1.9114 4.4407 5.7654 9.7271 10.0507 12.7989
14.8948
k = 0.3586-0.6334-0.1471 ( 510 PWs) bands (ev):
-4.3649 -2.8243 1.7188 2.6438 5.8876 9.5706 12.2620 13.2081
13.5999
k = 0.3559-0.3575 0.0452 ( 521 PWs) bands (ev):
-5.1514 -2.4729 2.6591 4.5285 5.6308 9.1338 10.7568 11.6428
13.5089
k = 0.3545-0.3580 0.3390 ( 510 PWs) bands (ev):
-4.7035 -2.1570 1.6902 3.3302 3.9181 9.4090 12.5619 13.9961
14.4254
k = 0.3585-0.3565-0.5425 ( 510 PWs) bands (ev):
-4.3404 -2.8601 1.7214 2.6441 5.9170 9.5361 12.2939 13.2211
13.5807
k = 0.3572-0.3570-0.2487 ( 520 PWs) bands (ev):
-4.6592 -3.5081 4.2059 4.4991 5.9966 8.8955 9.3488 10.0053
15.2931
the Fermi energy is 7.8678 ev
! total energy = -25.49896463 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00006586 Ry
internal energy E=F+TS = -25.49903049 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00350702 -0.00300074 -0.00291454
atom 2 type 1 force = -0.00350702 0.00300074 0.00291454
Total force = 0.007720 Total SCF correction = 0.000107
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -13.81
-0.00010410 -0.00001701 -0.00000693 -15.31 -2.50 -1.02
-0.00001701 -0.00008679 -0.00000408 -2.50 -12.77 -0.60
-0.00000693 -0.00000408 -0.00009078 -1.02 -0.60 -13.35
Entering Dynamics; it = 8 time = 0.05080 pico-seconds
new lattice vectors (alat unit) :
1.057951483 0.006991700 0.004744604
0.560390305 0.905457844 0.003957274
0.560260671 0.315771152 0.849706662
new unit-cell volume = 278.2897 (a.u.)^3
new positions in cryst coord
As 0.267523537 0.274995149 0.276729794
As -0.267523537 -0.274995149 -0.276729794
new positions in cart coord (alat unit)
As 0.592172359 0.338250245 0.237496674
As -0.592172359 -0.338250245 -0.237496674
Ekin = 0.00045280 Ry T = 835.4 K Etot = -25.49851183
new unit-cell volume = 278.28974 a.u.^3 ( 41.23828 Ang^3 )
density = 6.03199 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.057951483 0.006991700 0.004744604
0.560390305 0.905457844 0.003957274
0.560260671 0.315771152 0.849706662
ATOMIC_POSITIONS (crystal)
As 0.2675235373 0.2749951493 0.2767297936
As -0.2675235373 -0.2749951493 -0.2767297936
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 2.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.85E-08, avg # of iterations = 1.0
total cpu time spent up to now is 2.9 secs
total energy = -25.49918802 Ry
estimated scf accuracy < 0.00000488 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.0 secs
WARNING: integrated charge= 9.99870015, expected= 10.00000000
total energy = -25.50050690 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.20E-09, avg # of iterations = 1.1
total cpu time spent up to now is 3.0 secs
End of self-consistent calculation
k = 0.1175 0.0651 0.0454 ( 531 PWs) bands (ev):
-7.2154 1.5441 5.4423 5.5316 6.3322 9.7288 10.2496 10.4628
14.4219
k = 0.1162 0.0646 0.3407 ( 522 PWs) bands (ev):
-6.2247 -0.9782 3.8510 5.4402 7.8786 8.1274 9.0548 11.6120
13.8549
k = 0.1202 0.0661-0.5451 ( 520 PWs) bands (ev):
-4.7694 -3.2280 4.4248 4.5899 6.1002 9.0908 9.5919 10.1752
15.3145
k = 0.1188 0.0656-0.2498 ( 525 PWs) bands (ev):
-6.6391 0.0248 4.5946 5.0997 6.5589 9.2231 9.9370 11.3046
13.3872
k = 0.1161 0.3425-0.0568 ( 522 PWs) bands (ev):
-6.2193 -0.9813 3.8287 5.4589 7.8804 8.1225 9.0296 11.6458
13.8171
k = 0.1148 0.3420 0.2385 ( 519 PWs) bands (ev):
-5.8604 -0.8153 2.8360 3.9683 5.2691 10.1228 11.7743 11.8467
13.5618
k = 0.1188 0.3435-0.6473 ( 510 PWs) bands (ev):
-4.3118 -2.7146 1.7843 2.7683 6.1088 9.7722 12.3480 13.4844
13.7692
k = 0.1175 0.3430-0.3520 ( 521 PWs) bands (ev):
-5.1386 -2.2942 2.6170 4.7219 5.9212 9.2498 10.9692 12.0825
13.4693
k = 0.1203-0.4897 0.2498 ( 520 PWs) bands (ev):
-4.7307 -3.2711 4.4097 4.5979 6.0986 9.0871 9.5755 10.1832
15.3233
k = 0.1189-0.4902 0.5451 ( 510 PWs) bands (ev):
-4.2888 -2.7446 1.7916 2.7608 6.1230 9.7341 12.3996 13.4925
13.7469
k = 0.1229-0.4887-0.3407 ( 510 PWs) bands (ev):
-4.5494 -2.2186 1.8861 3.4215 4.0295 9.6787 12.7365 14.0327
14.6619
k = 0.1216-0.4892-0.0455 ( 521 PWs) bands (ev):
-5.0993 -2.3650 2.7117 4.6654 5.8990 9.2349 10.9586 11.9666
13.5453
k = 0.1189-0.2123 0.1476 ( 525 PWs) bands (ev):
-6.6352 0.0117 4.5974 5.1202 6.5338 9.2396 9.9516 11.2869
13.3517
k = 0.1176-0.2128 0.4429 ( 521 PWs) bands (ev):
-5.1403 -2.2951 2.6087 4.7354 5.9370 9.2243 10.9836 12.1097
13.4440
k = 0.1215-0.2113-0.4429 ( 521 PWs) bands (ev):
-5.1139 -2.3420 2.6820 4.6802 5.9272 9.2072 10.9665 12.0294
13.5062
k = 0.1202-0.2118-0.1477 ( 525 PWs) bands (ev):
-6.6270 -0.0026 4.6192 5.1837 6.3687 9.2673 10.0659 11.2333
13.2229
k = 0.3553-0.0816-0.0568 ( 522 PWs) bands (ev):
-6.1927 -0.9985 3.7417 5.5361 7.9468 8.0918 8.8958 11.6884
13.6549
k = 0.3539-0.0820 0.2384 ( 519 PWs) bands (ev):
-5.8595 -0.7754 2.8072 3.9647 5.2571 9.9505 11.7442 11.8858
13.6984
k = 0.3579-0.0806-0.6473 ( 510 PWs) bands (ev):
-4.3630 -2.5995 1.7724 2.7451 5.9562 9.8533 12.1750 13.4158
13.9352
k = 0.3566-0.0811-0.3521 ( 521 PWs) bands (ev):
-5.0945 -2.3341 2.7112 4.6468 5.7761 9.2803 10.9443 11.8724
13.6391
k = 0.3539 0.1958-0.1590 ( 519 PWs) bands (ev):
-5.8642 -0.7575 2.8048 3.9567 5.2548 9.9203 11.7399 11.8917
13.7377
k = 0.3526 0.1954 0.1363 ( 522 PWs) bands (ev):
-6.0869 -1.6594 5.5501 5.7571 6.8458 8.2940 8.5523 9.5025
15.4830
k = 0.3565 0.1968-0.7495 ( 520 PWs) bands (ev):
-5.1227 -2.1289 2.0451 4.4944 5.8444 9.9916 10.1619 12.9463
15.0643
k = 0.3552 0.1963-0.4543 ( 510 PWs) bands (ev):
-4.6444 -1.9973 1.7518 3.4278 4.0262 9.5073 12.7570 14.2242
14.6316
k = 0.3580-0.6364 0.1475 ( 510 PWs) bands (ev):
-4.3603 -2.5992 1.7759 2.7392 5.9472 9.8456 12.1911 13.4018
13.9374
k = 0.3567-0.6368 0.4428 ( 520 PWs) bands (ev):
-5.1140 -2.1384 2.0309 4.5057 5.8451 9.9738 10.1798 12.9637
15.0482
k = 0.3606-0.6354-0.4430 ( 520 PWs) bands (ev):
-5.0801 -2.1916 1.9895 4.5459 5.8990 9.8978 10.2410 12.9948
15.0473
k = 0.3593-0.6359-0.1477 ( 510 PWs) bands (ev):
-4.2801 -2.7145 1.7903 2.7283 6.0200 9.7493 12.4061 13.4068
13.7835
k = 0.3566-0.3590 0.0454 ( 521 PWs) bands (ev):
-5.0814 -2.3583 2.7326 4.6459 5.7637 9.2822 10.9512 11.8375
13.6512
k = 0.3553-0.3594 0.3406 ( 510 PWs) bands (ev):
-4.6169 -2.0500 1.7763 3.4287 4.0185 9.5323 12.7529 14.1884
14.6494
k = 0.3593-0.3580-0.5452 ( 510 PWs) bands (ev):
-4.2593 -2.7453 1.7938 2.7271 6.0426 9.7191 12.4417 13.4213
13.7679
k = 0.3579-0.3585-0.2499 ( 520 PWs) bands (ev):
-4.5917 -3.4056 4.3158 4.6050 6.1332 9.0656 9.5063 10.1580
15.4251
the Fermi energy is 8.0121 ev
WARNING: integrated charge= 9.99771888, expected= 10.00000000
! total energy = -25.50053613 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00007269 Ry
internal energy E=F+TS = -25.50060882 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00140863 -0.00375957 -0.00358968
atom 2 type 1 force = -0.00140863 0.00375957 0.00358968
Total force = 0.007616 Total SCF correction = 0.000027
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -6.27
-0.00005798 -0.00002833 -0.00001626 -8.53 -4.17 -2.39
-0.00002833 -0.00003618 -0.00000488 -4.17 -5.32 -0.72
-0.00001626 -0.00000488 -0.00003363 -2.39 -0.72 -4.95
Entering Dynamics; it = 9 time = 0.05805 pico-seconds
new lattice vectors (alat unit) :
1.057218959 0.006332597 0.004396483
0.558804589 0.901433468 0.003659225
0.558772560 0.314380931 0.844996535
new unit-cell volume = 275.4991 (a.u.)^3
new positions in cryst coord
As 0.268233393 0.274601253 0.276107432
As -0.268233393 -0.274601253 -0.276107432
new positions in cart coord (alat unit)
As 0.591311126 0.336036286 0.235493935
As -0.591311126 -0.336036286 -0.235493935
Ekin = 0.00061427 Ry T = 733.7 K Etot = -25.49992186
new unit-cell volume = 275.49907 a.u.^3 ( 40.82475 Ang^3 )
density = 6.09309 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.057218959 0.006332597 0.004396483
0.558804589 0.901433468 0.003659225
0.558772560 0.314380931 0.844996535
ATOMIC_POSITIONS (crystal)
As 0.2682333929 0.2746012534 0.2761074324
As -0.2682333929 -0.2746012534 -0.2761074324
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99772, renormalised to 10.00000
total cpu time spent up to now is 3.1 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.28E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.2 secs
WARNING: integrated charge= 9.99802528, expected= 10.00000000
total energy = -25.50095836 Ry
estimated scf accuracy < 0.00000529 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.29E-08, avg # of iterations = 1.2
total cpu time spent up to now is 3.3 secs
WARNING: integrated charge= 9.99787872, expected= 10.00000000
total energy = -25.50058419 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 3 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 3.3 secs
End of self-consistent calculation
k = 0.1177 0.0655 0.0457 ( 531 PWs) bands (ev):
-7.1657 1.7057 5.5474 5.6665 6.4703 9.8856 10.4066 10.6067
14.5391
k = 0.1164 0.0651 0.3426 ( 522 PWs) bands (ev):
-6.1594 -0.8523 3.9311 5.5544 8.0175 8.2742 9.1675 11.7767
13.9791
k = 0.1201 0.0664-0.5479 ( 520 PWs) bands (ev):
-4.6741 -3.1447 4.5135 4.6813 6.2178 9.2344 9.7091 10.3024
15.4734
k = 0.1189 0.0660-0.2511 ( 525 PWs) bands (ev):
-6.5820 0.1723 4.6911 5.2186 6.6644 9.3695 10.0846 11.4607
13.5094
k = 0.1164 0.3441-0.0571 ( 522 PWs) bands (ev):
-6.1565 -0.8604 3.9139 5.5783 8.0302 8.2752 9.1519 11.8034
13.9491
k = 0.1152 0.3436 0.2398 ( 519 PWs) bands (ev):
-5.7915 -0.6895 2.9096 4.0831 5.3702 10.2349 11.9582 12.0088
13.7314
k = 0.1189 0.3450-0.6507 ( 510 PWs) bands (ev):
-4.2170 -2.6060 1.8521 2.8328 6.2005 9.9210 12.5012 13.6684
13.9414
k = 0.1176 0.3445-0.3539 ( 521 PWs) bands (ev):
-5.0595 -2.1847 2.7053 4.8090 6.0290 9.3616 11.1224 12.2419
13.6113
k = 0.1201-0.4915 0.2513 ( 520 PWs) bands (ev):
-4.6462 -3.1837 4.5026 4.6972 6.2250 9.2403 9.7040 10.3125
15.4743
k = 0.1189-0.4919 0.5482 ( 510 PWs) bands (ev):
-4.2002 -2.6317 1.8608 2.8275 6.2134 9.8968 12.5477 13.6779
13.9271
k = 0.1226-0.4906-0.3423 ( 510 PWs) bands (ev):
-4.4679 -2.1006 1.9472 3.5323 4.1086 9.7791 12.9139 14.2325
14.8869
k = 0.1214-0.4911-0.0455 ( 521 PWs) bands (ev):
-5.0272 -2.2541 2.7844 4.7740 6.0055 9.3759 11.1508 12.1351
13.6933
k = 0.1189-0.2130 0.1485 ( 525 PWs) bands (ev):
-6.5798 0.1580 4.7037 5.2322 6.6436 9.3834 10.1046 11.4483
13.4810
k = 0.1177-0.2134 0.4454 ( 521 PWs) bands (ev):
-5.0604 -2.1826 2.6957 4.8160 6.0404 9.3419 11.1277 12.2638
13.5909
k = 0.1214-0.2121-0.4451 ( 521 PWs) bands (ev):
-5.0363 -2.2337 2.7588 4.7818 6.0259 9.3484 11.1431 12.1824
13.6556
k = 0.1201-0.2125-0.1483 ( 525 PWs) bands (ev):
-6.5728 0.1270 4.7462 5.2784 6.5242 9.4207 10.2095 11.3917
13.3690
k = 0.3554-0.0814-0.0568 ( 522 PWs) bands (ev):
-6.1395 -0.8832 3.8411 5.6617 8.0993 8.2652 9.0485 11.8723
13.8170
k = 0.3542-0.0819 0.2400 ( 519 PWs) bands (ev):
-5.7960 -0.6447 2.8950 4.0584 5.3640 10.0984 11.9340 12.0642
13.8558
k = 0.3579-0.0806-0.6505 ( 510 PWs) bands (ev):
-4.2666 -2.5086 1.8380 2.8255 6.0955 10.0013 12.3433 13.5947
14.0640
k = 0.3567-0.0810-0.3536 ( 521 PWs) bands (ev):
-5.0262 -2.2348 2.7949 4.7602 5.9213 9.4243 11.1297 12.0566
13.7665
k = 0.3542 0.1971-0.1596 ( 519 PWs) bands (ev):
-5.7994 -0.6304 2.8974 4.0432 5.3646 10.0727 11.9399 12.0688
13.8883
k = 0.3530 0.1966 0.1372 ( 522 PWs) bands (ev):
-6.0229 -1.5674 5.6722 5.8748 7.0179 8.4395 8.6586 9.6715
15.6388
k = 0.3567 0.1980-0.7533 ( 520 PWs) bands (ev):
-5.0401 -2.0345 2.1213 4.5908 5.9643 10.1301 10.3473 13.1439
15.2286
k = 0.3554 0.1975-0.4564 ( 510 PWs) bands (ev):
-4.5543 -1.8950 1.8339 3.5056 4.1271 9.6349 12.9346 14.3792
14.8323
k = 0.3579-0.6385 0.1488 ( 510 PWs) bands (ev):
-4.2651 -2.5110 1.8422 2.8230 6.0928 10.0011 12.3512 13.5850
14.0665
k = 0.3567-0.6389 0.4456 ( 520 PWs) bands (ev):
-5.0342 -2.0442 2.1065 4.6079 5.9722 10.1179 10.3636 13.1534
15.2041
k = 0.3604-0.6376-0.4449 ( 520 PWs) bands (ev):
-5.0082 -2.0879 2.0606 4.6579 6.0213 10.0588 10.4225 13.1826
15.1595
k = 0.3591-0.6380-0.1480 ( 510 PWs) bands (ev):
-4.2006 -2.6096 1.8627 2.8105 6.1544 9.9136 12.5401 13.6098
13.9616
k = 0.3567-0.3600 0.0460 ( 521 PWs) bands (ev):
-5.0179 -2.2532 2.8109 4.7596 5.9123 9.4318 11.1427 12.0323
13.7826
k = 0.3554-0.3604 0.3428 ( 510 PWs) bands (ev):
-4.5343 -1.9398 1.8552 3.5159 4.1175 9.6585 12.9325 14.3540
14.8488
k = 0.3591-0.3591-0.5477 ( 510 PWs) bands (ev):
-4.1853 -2.6331 1.8671 2.8079 6.1697 9.8901 12.5784 13.6260
13.9482
k = 0.3579-0.3595-0.2508 ( 520 PWs) bands (ev):
-4.5321 -3.3157 4.4392 4.7256 6.2654 9.2450 9.6582 10.3203
15.5251
the Fermi energy is 8.1593 ev
WARNING: integrated charge= 9.99766495, expected= 10.00000000
! total energy = -25.50066757 Ry
estimated scf accuracy < 0.00000003 Ry
smearing contrib. (-TS) = 0.00006175 Ry
internal energy E=F+TS = -25.50072932 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00026440 -0.00422932 -0.00397617
atom 2 type 1 force = 0.00026440 0.00422932 0.00397617
Total force = 0.008218 Total SCF correction = 0.000117
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 1.67
-0.00001794 -0.00003044 -0.00002015 -2.64 -4.48 -2.96
-0.00003044 0.00001954 -0.00001013 -4.48 2.87 -1.49
-0.00002015 -0.00001013 0.00003237 -2.96 -1.49 4.76
Entering Dynamics; it = 10 time = 0.06531 pico-seconds
new lattice vectors (alat unit) :
1.056279010 0.005244043 0.003764554
0.556743057 0.897395750 0.003101287
0.556825515 0.312731445 0.845984517
new unit-cell volume = 274.6520 (a.u.)^3
new positions in cryst coord
As 0.268897827 0.274062492 0.275271182
As -0.268897827 -0.274062492 -0.275271182
new positions in cart coord (alat unit)
As 0.589891538 0.333438582 0.234737384
As -0.589891538 -0.333438582 -0.234737384
Ekin = 0.00071168 Ry T = 655.0 K Etot = -25.49995588
new unit-cell volume = 274.65198 a.u.^3 ( 40.69922 Ang^3 )
density = 6.11188 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.056279010 0.005244043 0.003764554
0.556743057 0.897395750 0.003101287
0.556825515 0.312731445 0.845984517
ATOMIC_POSITIONS (crystal)
As 0.2688978274 0.2740624921 0.2752711816
As -0.2688978274 -0.2740624921 -0.2752711816
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
extrapolated charge 9.99766, renormalised to 10.00000
total cpu time spent up to now is 3.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.71E-08, avg # of iterations = 1.2
total cpu time spent up to now is 3.5 secs
total energy = -25.49934812 Ry
estimated scf accuracy < 0.00000168 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.68E-08, avg # of iterations = 1.1
total cpu time spent up to now is 3.6 secs
total energy = -25.49934821 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 1.8
total cpu time spent up to now is 3.6 secs
End of self-consistent calculation
k = 0.1178 0.0660 0.0458 ( 531 PWs) bands (ev):
-7.1421 1.7567 5.5845 5.6965 6.5160 9.9490 10.4628 10.6457
14.5581
k = 0.1168 0.0657 0.3421 ( 522 PWs) bands (ev):
-6.1344 -0.8386 3.9724 5.6332 8.0885 8.3345 9.1889 11.8345
14.0127
k = 0.1200 0.0668-0.5469 ( 520 PWs) bands (ev):
-4.6464 -3.1385 4.5617 4.7497 6.2746 9.3172 9.7508 10.3686
15.5199
k = 0.1189 0.0664-0.2506 ( 525 PWs) bands (ev):
-6.5609 0.2011 4.7546 5.2580 6.7068 9.4146 10.1703 11.5086
13.5374
k = 0.1168 0.3456-0.0569 ( 522 PWs) bands (ev):
-6.1219 -0.8172 3.9493 5.6113 8.0473 8.3041 9.1427 11.8450
13.9728
k = 0.1158 0.3452 0.2395 ( 519 PWs) bands (ev):
-5.7555 -0.6536 2.9460 4.1041 5.3868 10.2631 12.0066 12.0547
13.7654
k = 0.1189 0.3463-0.6496 ( 510 PWs) bands (ev):
-4.1799 -2.5748 1.8800 2.8550 6.2228 9.9716 12.5453 13.7480
14.0083
k = 0.1179 0.3460-0.3532 ( 521 PWs) bands (ev):
-5.0276 -2.1424 2.7379 4.8149 6.0642 9.3907 11.1569 12.2839
13.6721
k = 0.1199-0.4931 0.2511 ( 520 PWs) bands (ev):
-4.5991 -3.1511 4.5308 4.7133 6.2415 9.2700 9.7025 10.3430
15.5715
k = 0.1188-0.4935 0.5475 ( 510 PWs) bands (ev):
-4.1511 -2.5969 1.8718 2.8496 6.2308 9.9207 12.5677 13.7232
13.9770
k = 0.1220-0.4924-0.3416 ( 510 PWs) bands (ev):
-4.4347 -2.0434 1.9473 3.5540 4.1306 9.8132 12.9638 14.2821
14.9636
k = 0.1209-0.4928-0.0452 ( 521 PWs) bands (ev):
-4.9901 -2.2129 2.8111 4.7911 6.0377 9.3893 11.1682 12.1721
13.7198
k = 0.1189-0.2136 0.1485 ( 525 PWs) bands (ev):
-6.5551 0.2141 4.7110 5.2872 6.6739 9.4164 10.1575 11.4922
13.5050
k = 0.1178-0.2139 0.4448 ( 521 PWs) bands (ev):
-5.0344 -2.1562 2.7462 4.8384 6.0997 9.3747 11.1896 12.3152
13.6456
k = 0.1210-0.2128-0.4442 ( 521 PWs) bands (ev):
-5.0135 -2.2095 2.7965 4.8262 6.0802 9.4064 11.2392 12.2367
13.7100
k = 0.1199-0.2132-0.1479 ( 525 PWs) bands (ev):
-6.5495 0.1661 4.7772 5.3126 6.6029 9.4628 10.2505 11.4351
13.4136
k = 0.3556-0.0811-0.0563 ( 522 PWs) bands (ev):
-6.1153 -0.8453 3.8911 5.7018 8.1201 8.3124 9.0733 11.9378
13.8754
k = 0.3546-0.0815 0.2400 ( 519 PWs) bands (ev):
-5.7657 -0.6040 2.9452 4.0579 5.3877 10.1632 12.0069 12.1098
13.8740
k = 0.3577-0.0804-0.6490 ( 510 PWs) bands (ev):
-4.2268 -2.4983 1.8655 2.8632 6.1689 10.0486 12.4026 13.6666
14.0887
k = 0.3567-0.0808-0.3527 ( 521 PWs) bands (ev):
-5.0067 -2.2009 2.8214 4.7930 5.9969 9.4841 11.1994 12.1328
13.8053
k = 0.3546 0.1984-0.1590 ( 519 PWs) bands (ev):
-5.7673 -0.5947 2.9226 4.0943 5.3739 10.1311 11.9710 12.1045
13.9014
k = 0.3535 0.1981 0.1374 ( 522 PWs) bands (ev):
-5.9832 -1.5449 5.7268 5.8932 7.0593 8.4724 8.6640 9.6991
15.6936
k = 0.3567 0.1992-0.7517 ( 520 PWs) bands (ev):
-4.9944 -2.0248 2.1354 4.6481 6.0069 10.1557 10.4083 13.1880
15.2334
k = 0.3557 0.1988-0.4553 ( 510 PWs) bands (ev):
-4.5238 -1.8638 1.8553 3.5585 4.1432 9.7034 12.9883 14.4212
14.9049
k = 0.3577-0.6403 0.1490 ( 510 PWs) bands (ev):
-4.2163 -2.4878 1.8601 2.8460 6.1302 10.0179 12.4331 13.6500
14.0849
k = 0.3566-0.6407 0.4454 ( 520 PWs) bands (ev):
-4.9815 -2.0277 2.1403 4.6219 5.9836 10.1310 10.4138 13.2152
15.2834
k = 0.3598-0.6395-0.4437 ( 520 PWs) bands (ev):
-4.9642 -2.0610 2.0902 4.6807 6.0286 10.0926 10.4639 13.2440
15.1964
k = 0.3587-0.6399-0.1473 ( 510 PWs) bands (ev):
-4.1701 -2.5661 1.8857 2.8322 6.1791 9.9444 12.5940 13.6943
14.0264
k = 0.3566-0.3607 0.0464 ( 521 PWs) bands (ev):
-4.9900 -2.2178 2.8444 4.7811 5.9888 9.4529 11.1625 12.0938
13.7917
k = 0.3556-0.3611 0.3427 ( 510 PWs) bands (ev):
-4.4984 -1.8942 1.8754 3.5140 4.1594 9.7187 12.9818 14.3676
14.9003
k = 0.3588-0.3600-0.5463 ( 510 PWs) bands (ev):
-4.1521 -2.5981 1.8832 2.8433 6.2264 9.9216 12.5852 13.6890
13.9997
k = 0.3577-0.3603-0.2500 ( 520 PWs) bands (ev):
-4.5133 -3.2777 4.5020 4.7623 6.2863 9.2984 9.6848 10.3848
15.5714
the Fermi energy is 8.2017 ev
! total energy = -25.49934823 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00007058 Ry
internal energy E=F+TS = -25.49941881 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00016936 -0.00373162 -0.00288503
atom 2 type 1 force = 0.00016936 0.00373162 0.00288503
Total force = 0.006675 Total SCF correction = 0.000089
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= 4.07
-0.00000081 -0.00002861 -0.00001206 -0.12 -4.21 -1.77
-0.00002861 0.00005269 -0.00001476 -4.21 7.75 -2.17
-0.00001206 -0.00001476 0.00003106 -1.77 -2.17 4.57
Entering Dynamics; it = 11 time = 0.07257 pico-seconds
new lattice vectors (alat unit) :
1.056319993 0.003771481 0.002962224
0.554352584 0.901308359 0.002296717
0.554632974 0.310939875 0.846206853
new unit-cell volume = 276.3612 (a.u.)^3
new positions in cryst coord
As 0.269724620 0.273244524 0.274400157
As -0.269724620 -0.273244524 -0.274400157
new positions in cart coord (alat unit)
As 0.588580692 0.332616785 0.233625843
As -0.588580692 -0.332616785 -0.233625843
Ekin = 0.00045708 Ry T = 591.1 K Etot = -25.49889115
new unit-cell volume = 276.36124 a.u.^3 ( 40.95251 Ang^3 )
density = 6.07408 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.056319993 0.003771481 0.002962224
0.554352584 0.901308359 0.002296717
0.554632974 0.310939875 0.846206853
ATOMIC_POSITIONS (crystal)
As 0.2697246200 0.2732445238 0.2744001567
As -0.2697246200 -0.2732445238 -0.2744001567
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
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 = 3.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.55E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.8 secs
total energy = -25.49946297 Ry
estimated scf accuracy < 0.00000655 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.55E-08, avg # of iterations = 1.0
total cpu time spent up to now is 3.9 secs
total energy = -25.49946346 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 3.9 secs
End of self-consistent calculation
k = 0.1180 0.0660 0.0461 ( 531 PWs) bands (ev):
-7.1574 1.6599 5.5281 5.5955 6.4367 9.8807 10.3997 10.5266
14.4689
k = 0.1171 0.0658 0.3422 ( 522 PWs) bands (ev):
-6.1490 -0.9100 3.9329 5.5737 7.9635 8.2157 9.0377 11.7483
13.9021
k = 0.1196 0.0665-0.5460 ( 520 PWs) bands (ev):
-4.6585 -3.2017 4.5175 4.6803 6.1667 9.2084 9.6122 10.2934
15.4958
k = 0.1188 0.0663-0.2499 ( 525 PWs) bands (ev):
-6.5806 0.1150 4.6719 5.2164 6.6412 9.3154 10.1014 11.3921
13.4245
k = 0.1173 0.3441-0.0556 ( 522 PWs) bands (ev):
-6.1464 -0.9189 3.9219 5.5927 7.9805 8.2184 9.0260 11.7567
13.8786
k = 0.1164 0.3438 0.2405 ( 519 PWs) bands (ev):
-5.7760 -0.7233 2.9143 4.0215 5.2954 10.1738 11.8727 11.9446
13.6464
k = 0.1189 0.3446-0.6477 ( 510 PWs) bands (ev):
-4.2080 -2.6348 1.8295 2.8139 6.1444 9.8362 12.4320 13.6219
13.9051
k = 0.1181 0.3443-0.3516 ( 521 PWs) bands (ev):
-5.0604 -2.2295 2.7274 4.7511 6.0261 9.3102 11.0736 12.1638
13.5974
k = 0.1194-0.4901 0.2496 ( 520 PWs) bands (ev):
-4.6409 -3.2274 4.5041 4.6939 6.1785 9.2180 9.6099 10.2939
15.5012
k = 0.1186-0.4904 0.5456 ( 510 PWs) bands (ev):
-4.1966 -2.6545 1.8356 2.8119 6.1554 9.8282 12.4678 13.6265
13.8871
k = 0.1210-0.4896-0.3426 ( 510 PWs) bands (ev):
-4.4889 -2.0583 1.8719 3.4812 4.0777 9.7536 12.8542 14.1624
14.8248
k = 0.1202-0.4899-0.0465 ( 521 PWs) bands (ev):
-5.0372 -2.2760 2.7773 4.7330 6.0079 9.3170 11.0883 12.0920
13.6401
k = 0.1187-0.2121 0.1479 ( 525 PWs) bands (ev):
-6.5799 0.1081 4.6821 5.2260 6.6181 9.3235 10.1213 11.3872
13.4058
k = 0.1178-0.2123 0.4439 ( 521 PWs) bands (ev):
-5.0626 -2.2265 2.7210 4.7516 6.0407 9.3022 11.0695 12.1817
13.5830
k = 0.1203-0.2116-0.4443 ( 521 PWs) bands (ev):
-5.0421 -2.2654 2.7610 4.7389 6.0258 9.3037 11.0783 12.1198
13.6099
k = 0.1195-0.2118-0.1482 ( 525 PWs) bands (ev):
-6.5737 0.0873 4.6984 5.2530 6.5631 9.3529 10.1647 11.3453
13.3383
k = 0.3554-0.0798-0.0559 ( 522 PWs) bands (ev):
-6.1366 -0.9223 3.8767 5.6330 8.0003 8.2050 8.9622 11.8168
13.8043
k = 0.3546-0.0800 0.2401 ( 519 PWs) bands (ev):
-5.7831 -0.6893 2.9006 4.0155 5.2889 10.1004 11.8526 11.9745
13.7213
k = 0.3571-0.0793-0.6481 ( 510 PWs) bands (ev):
-4.2443 -2.5754 1.8237 2.8127 6.0917 9.8903 12.3555 13.5749
13.9683
k = 0.3563-0.0795-0.3520 ( 521 PWs) bands (ev):
-5.0370 -2.2633 2.7821 4.7201 5.9664 9.3568 11.0610 12.0422
13.6769
k = 0.3547 0.1983-0.1576 ( 519 PWs) bands (ev):
-5.7831 -0.6837 2.9031 4.0037 5.2904 10.0781 11.8588 11.9774
13.7417
k = 0.3539 0.1980 0.1384 ( 522 PWs) bands (ev):
-5.9872 -1.6100 5.6781 5.7929 6.9380 8.3868 8.5228 9.5552
15.6128
k = 0.3564 0.1988-0.7498 ( 520 PWs) bands (ev):
-4.9950 -2.1050 2.0971 4.5694 5.8896 10.0196 10.2846 13.0820
15.1626
k = 0.3556 0.1985-0.4537 ( 510 PWs) bands (ev):
-4.5467 -1.9320 1.8056 3.4727 4.0899 9.6704 12.8683 14.2554
14.7842
k = 0.3569-0.6359 0.1475 ( 510 PWs) bands (ev):
-4.2402 -2.5799 1.8263 2.8105 6.0863 9.8944 12.3577 13.5718
13.9657
k = 0.3560-0.6362 0.4436 ( 520 PWs) bands (ev):
-4.9908 -2.1146 2.0872 4.5844 5.9016 10.0109 10.2970 13.0813
15.1483
k = 0.3585-0.6354-0.4446 ( 520 PWs) bands (ev):
-4.9745 -2.1342 2.0617 4.6026 5.9140 9.9781 10.3249 13.1145
15.1259
k = 0.3577-0.6357-0.1486 ( 510 PWs) bands (ev):
-4.2002 -2.6333 1.8357 2.7993 6.1179 9.8240 12.4604 13.5866
13.9158
k = 0.3562-0.3579 0.0458 ( 521 PWs) bands (ev):
-5.0343 -2.2709 2.7920 4.7149 5.9632 9.3619 11.0667 12.0328
13.6928
k = 0.3553-0.3581 0.3418 ( 510 PWs) bands (ev):
-4.5384 -1.9588 1.8220 3.4827 4.0858 9.6917 12.8677 14.2390
14.7884
k = 0.3578-0.3574-0.5464 ( 510 PWs) bands (ev):
-4.1931 -2.6483 1.8393 2.7995 6.1343 9.8121 12.4938 13.5958
13.8984
k = 0.3570-0.3576-0.2503 ( 520 PWs) bands (ev):
-4.5687 -3.3041 4.4735 4.7019 6.1854 9.2073 9.5755 10.3058
15.5283
the Fermi energy is 8.0978 ev
! total energy = -25.49946351 Ry
estimated scf accuracy < 0.00000002 Ry
smearing contrib. (-TS) = 0.00007037 Ry
internal energy E=F+TS = -25.49953388 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00157599 -0.00117865 -0.00155729
atom 2 type 1 force = -0.00157599 0.00117865 0.00155729
Total force = 0.003549 Total SCF correction = 0.000127
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.43
-0.00003244 -0.00000815 -0.00000847 -4.77 -1.20 -1.25
-0.00000815 -0.00002254 -0.00000139 -1.20 -3.32 -0.20
-0.00000847 -0.00000139 -0.00001496 -1.25 -0.20 -2.20
Entering Dynamics; it = 12 time = 0.07982 pico-seconds
new lattice vectors (alat unit) :
1.055914554 0.002191159 0.002045471
0.551667727 0.901022183 0.001425764
0.552114864 0.309008666 0.846100097
new unit-cell volume = 276.5912 (a.u.)^3
new positions in cryst coord
As 0.270880908 0.272973213 0.273609192
As -0.270880908 -0.272973213 -0.273609192
new positions in cart coord (alat unit)
As 0.587681307 0.331096075 0.232444038
As -0.587681307 -0.331096075 -0.232444038
Ekin = 0.00042593 Ry T = 538.7 K Etot = -25.49903758
new unit-cell volume = 276.59115 a.u.^3 ( 40.98658 Ang^3 )
density = 6.06903 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.055914554 0.002191159 0.002045471
0.551667727 0.901022183 0.001425764
0.552114864 0.309008666 0.846100097
ATOMIC_POSITIONS (crystal)
As 0.2708809082 0.2729732134 0.2736091922
As -0.2708809082 -0.2729732134 -0.2736091922
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.1 secs
total energy = -25.49949086 Ry
estimated scf accuracy < 0.00000238 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.38E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.2 secs
total energy = -25.49949101 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.55E-09, avg # of iterations = 1.1
total cpu time spent up to now is 4.2 secs
End of self-consistent calculation
k = 0.1182 0.0663 0.0464 ( 531 PWs) bands (ev):
-7.1567 1.6594 5.5096 5.5590 6.4392 9.8669 10.4036 10.4922
14.4447
k = 0.1176 0.0662 0.3423 ( 522 PWs) bands (ev):
-6.1461 -0.9261 3.9371 5.5682 7.9390 8.1990 8.9978 11.7555
13.8579
k = 0.1193 0.0666-0.5454 ( 520 PWs) bands (ev):
-4.6490 -3.2287 4.5244 4.6669 6.1514 9.1959 9.5904 10.3185
15.5372
k = 0.1187 0.0664-0.2495 ( 525 PWs) bands (ev):
-6.5820 0.0940 4.6522 5.2327 6.6331 9.3203 10.1015 11.3789
13.4015
k = 0.1178 0.3442-0.0548 ( 522 PWs) bands (ev):
-6.1454 -0.9372 3.9344 5.5837 7.9608 8.2060 8.9963 11.7492
13.8460
k = 0.1172 0.3441 0.2411 ( 519 PWs) bands (ev):
-5.7726 -0.7239 2.9091 3.9907 5.2818 10.1261 11.8395 11.9227
13.6376
k = 0.1189 0.3444-0.6466 ( 510 PWs) bands (ev):
-4.2055 -2.6459 1.8198 2.8119 6.1255 9.8046 12.4022 13.6095
13.9107
k = 0.1183 0.3443-0.3507 ( 521 PWs) bands (ev):
-5.0623 -2.2499 2.7335 4.7392 6.0324 9.3112 11.0627 12.1277
13.5992
k = 0.1189-0.4894 0.2489 ( 520 PWs) bands (ev):
-4.6455 -3.2413 4.5144 4.6817 6.1682 9.2121 9.5955 10.3153
15.5390
k = 0.1183-0.4895 0.5448 ( 510 PWs) bands (ev):
-4.2020 -2.6573 1.8249 2.8131 6.1326 9.8142 12.4237 13.6134
13.8954
k = 0.1201-0.4892-0.3429 ( 510 PWs) bands (ev):
-4.5018 -2.0402 1.8509 3.4554 4.0780 9.7277 12.8495 14.1701
14.8228
k = 0.1195-0.4893-0.0470 ( 521 PWs) bands (ev):
-5.0462 -2.2832 2.7639 4.7342 6.0180 9.3206 11.0796 12.0783
13.6239
k = 0.1185-0.2115 0.1476 ( 525 PWs) bands (ev):
-6.5832 0.0913 4.6637 5.2362 6.6149 9.3227 10.1203 11.3819
13.3947
k = 0.1180-0.2117 0.4435 ( 521 PWs) bands (ev):
-5.0645 -2.2448 2.7292 4.7333 6.0428 9.3139 11.0493 12.1371
13.5934
k = 0.1197-0.2113-0.4441 ( 521 PWs) bands (ev):
-5.0455 -2.2800 2.7575 4.7341 6.0268 9.3169 11.0612 12.0824
13.6034
k = 0.1191-0.2114-0.1482 ( 525 PWs) bands (ev):
-6.5773 0.0715 4.6735 5.2517 6.5965 9.3478 10.1365 11.3451
13.3493
k = 0.3554-0.0788-0.0554 ( 522 PWs) bands (ev):
-6.1404 -0.9328 3.9028 5.6065 7.9597 8.1939 8.9545 11.8109
13.8023
k = 0.3548-0.0789 0.2405 ( 519 PWs) bands (ev):
-5.7821 -0.6924 2.8973 3.9894 5.2758 10.0862 11.8202 11.9466
13.6899
k = 0.3566-0.0786-0.6472 ( 510 PWs) bands (ev):
-4.2363 -2.6051 1.8175 2.8157 6.1032 9.8484 12.3644 13.5695
13.9419
k = 0.3560-0.0787-0.3513 ( 521 PWs) bands (ev):
-5.0449 -2.2787 2.7726 4.7204 5.9999 9.3559 11.0468 12.0379
13.6432
k = 0.3550 0.1991-0.1566 ( 519 PWs) bands (ev):
-5.7796 -0.6945 2.9027 3.9766 5.2794 10.0733 11.8310 11.9472
13.6970
k = 0.3545 0.1989 0.1393 ( 522 PWs) bands (ev):
-5.9775 -1.6042 5.6711 5.7424 6.8906 8.3789 8.4660 9.5181
15.6090
k = 0.3562 0.1993-0.7484 ( 520 PWs) bands (ev):
-4.9813 -2.1165 2.0809 4.5498 5.8650 9.9802 10.2553 13.0576
15.1571
k = 0.3556 0.1992-0.4525 ( 510 PWs) bands (ev):
-4.5419 -1.9584 1.8128 3.4473 4.0909 9.6810 12.8595 14.2248
14.7872
k = 0.3562-0.6345 0.1470 ( 510 PWs) bands (ev):
-4.2318 -2.6121 1.8194 2.8160 6.1005 9.8586 12.3595 13.5731
13.9368
k = 0.3556-0.6346 0.4429 ( 520 PWs) bands (ev):
-4.9803 -2.1246 2.0749 4.5648 5.8806 9.9772 10.2634 13.0466
15.1452
k = 0.3573-0.6343-0.4447 ( 520 PWs) bands (ev):
-4.9696 -2.1318 2.0573 4.5708 5.8764 9.9581 10.2778 13.0827
15.1246
k = 0.3567-0.6344-0.1488 ( 510 PWs) bands (ev):
-4.2053 -2.6429 1.8250 2.8049 6.1177 9.7954 12.4197 13.5879
13.9205
k = 0.3558-0.3566 0.0458 ( 521 PWs) bands (ev):
-5.0479 -2.2767 2.7748 4.7147 6.0017 9.3622 11.0514 12.0434
13.6581
k = 0.3552-0.3568 0.3417 ( 510 PWs) bands (ev):
-4.5452 -1.9669 1.8221 3.4611 4.0888 9.6957 12.8612 14.2224
14.7822
k = 0.3569-0.3564-0.5460 ( 510 PWs) bands (ev):
-4.2066 -2.6470 1.8282 2.8057 6.1276 9.7950 12.4461 13.5902
13.9076
k = 0.3564-0.3565-0.2501 ( 520 PWs) bands (ev):
-4.5952 -3.2943 4.5052 4.6829 6.1609 9.1972 9.5700 10.3365
15.5470
the Fermi energy is 8.0769 ev
! total energy = -25.49949102 Ry
estimated scf accuracy < 9.5E-09 Ry
smearing contrib. (-TS) = 0.00005625 Ry
internal energy E=F+TS = -25.49954727 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00095353 -0.00065826 -0.00093833
atom 2 type 1 force = -0.00095353 0.00065826 0.00093833
Total force = 0.002109 Total SCF correction = 0.000071
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -4.73
-0.00003153 0.00000524 -0.00000136 -4.64 0.77 -0.20
0.00000524 -0.00003486 0.00000702 0.77 -5.13 1.03
-0.00000136 0.00000702 -0.00003010 -0.20 1.03 -4.43
Entering Dynamics; it = 13 time = 0.08708 pico-seconds
new lattice vectors (alat unit) :
1.055123696 0.002775527 0.001101292
0.548846951 0.900388723 0.001866459
0.549401614 0.307060354 0.845807555
new unit-cell volume = 276.0603 (a.u.)^3
new positions in cryst coord
As 0.272112929 0.272720562 0.272766974
As -0.272112929 -0.272720562 -0.272766974
new positions in cart coord (alat unit)
As 0.586653264 0.330065699 0.231517065
As -0.586653264 -0.330065699 -0.231517065
Ekin = 0.00033886 Ry T = 494.8 K Etot = -25.49915216
new unit-cell volume = 276.06034 a.u.^3 ( 40.90792 Ang^3 )
density = 6.08070 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.055123696 0.002775527 0.001101292
0.548846951 0.900388723 0.001866459
0.549401614 0.307060354 0.845807555
ATOMIC_POSITIONS (crystal)
As 0.2721129287 0.2727205622 0.2727669744
As -0.2721129287 -0.2727205622 -0.2727669744
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.3 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.51E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.4 secs
total energy = -25.49950945 Ry
estimated scf accuracy < 0.00000251 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.51E-08, avg # of iterations = 1.0
total cpu time spent up to now is 4.4 secs
total energy = -25.49950962 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 3 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.57E-09, avg # of iterations = 1.3
total cpu time spent up to now is 4.5 secs
End of self-consistent calculation
k = 0.1182 0.0667 0.0468 ( 531 PWs) bands (ev):
-7.1457 1.7005 5.5294 5.5573 6.4755 9.8927 10.4482 10.4993
14.4670
k = 0.1179 0.0662 0.3427 ( 522 PWs) bands (ev):
-6.1306 -0.9142 3.9607 5.5983 7.9738 8.2322 9.0067 11.7932
13.8548
k = 0.1189 0.0675-0.5451 ( 520 PWs) bands (ev):
-4.6251 -3.2303 4.5445 4.6898 6.1852 9.2364 9.6155 10.3681
15.6030
k = 0.1186 0.0671-0.2491 ( 525 PWs) bands (ev):
-6.5720 0.1147 4.6695 5.2731 6.6442 9.3631 10.1471 11.4141
13.4192
k = 0.1176 0.3449-0.0538 ( 522 PWs) bands (ev):
-6.1310 -0.9149 3.9600 5.6005 7.9751 8.2330 9.0069 11.7971
13.8546
k = 0.1173 0.3445 0.2421 ( 519 PWs) bands (ev):
-5.7558 -0.6904 2.9242 3.9899 5.3022 10.1149 11.8666 11.9509
13.6815
k = 0.1182 0.3458-0.6457 ( 510 PWs) bands (ev):
-4.1855 -2.6289 1.8313 2.8308 6.1395 9.8374 12.4162 13.6450
13.9537
k = 0.1179 0.3453-0.3498 ( 521 PWs) bands (ev):
-5.0474 -2.2370 2.7590 4.7491 6.0653 9.3564 11.0902 12.1388
13.6446
k = 0.1195-0.4898 0.2480 ( 520 PWs) bands (ev):
-4.6244 -3.2329 4.5460 4.6917 6.1860 9.2376 9.6165 10.3712
15.6002
k = 0.1192-0.4903 0.5439 ( 510 PWs) bands (ev):
-4.1853 -2.6296 1.8321 2.8302 6.1399 9.8358 12.4181 13.6470
13.9553
k = 0.1201-0.4890-0.3439 ( 510 PWs) bands (ev):
-4.4935 -1.9940 1.8506 3.4567 4.1031 9.7268 12.8920 14.2289
14.8741
k = 0.1198-0.4894-0.0479 ( 521 PWs) bands (ev):
-5.0335 -2.2637 2.7729 4.7611 6.0517 9.3632 11.1076 12.0992
13.6417
k = 0.1189-0.2116 0.1474 ( 525 PWs) bands (ev):
-6.5719 0.1126 4.6720 5.2727 6.6456 9.3645 10.1480 11.4127
13.4181
k = 0.1186-0.2120 0.4433 ( 521 PWs) bands (ev):
-5.0468 -2.2367 2.7578 4.7495 6.0637 9.3543 11.0906 12.1389
13.6439
k = 0.1195-0.2107-0.4445 ( 521 PWs) bands (ev):
-5.0334 -2.2618 2.7712 4.7602 6.0510 9.3592 11.1051 12.1013
13.6400
k = 0.1192-0.2112-0.1485 ( 525 PWs) bands (ev):
-6.5677 0.0965 4.6782 5.2748 6.6591 9.3807 10.1438 11.3870
13.3985
k = 0.3557-0.0779-0.0550 ( 522 PWs) bands (ev):
-6.1311 -0.9068 3.9456 5.6076 7.9616 8.2261 8.9911 11.8471
13.8445
k = 0.3554-0.0783 0.2410 ( 519 PWs) bands (ev):
-5.7652 -0.6672 2.9172 3.9905 5.2982 10.1080 11.8519 11.9681
13.7072
k = 0.3563-0.0770-0.6468 ( 510 PWs) bands (ev):
-4.2055 -2.6109 1.8317 2.8380 6.1458 9.8646 12.4133 13.6180
13.9536
k = 0.3560-0.0774-0.3509 ( 521 PWs) bands (ev):
-5.0391 -2.2563 2.7787 4.7446 6.0613 9.3915 11.0789 12.0930
13.6541
k = 0.3550 0.2004-0.1556 ( 519 PWs) bands (ev):
-5.7659 -0.6656 2.9178 3.9885 5.2985 10.1080 11.8521 11.9701
13.7090
k = 0.3547 0.2000 0.1403 ( 522 PWs) bands (ev):
-5.9581 -1.5747 5.7032 5.7253 6.8979 8.4143 8.4534 9.5369
15.6438
k = 0.3557 0.2012-0.7474 ( 520 PWs) bands (ev):
-4.9560 -2.1029 2.0843 4.5694 5.8912 9.9907 10.2838 13.0768
15.1855
k = 0.3554 0.2008-0.4515 ( 510 PWs) bands (ev):
-4.5249 -1.9520 1.8430 3.4603 4.1162 9.7228 12.9003 14.2523
14.8350
k = 0.3569-0.6344 0.1462 ( 510 PWs) bands (ev):
-4.2065 -2.6107 1.8322 2.8385 6.1478 9.8649 12.4135 13.6173
13.9549
k = 0.3566-0.6348 0.4422 ( 520 PWs) bands (ev):
-4.9560 -2.1029 2.0829 4.5709 5.8916 9.9908 10.2845 13.0779
15.1814
k = 0.3575-0.6335-0.4456 ( 520 PWs) bands (ev):
-4.9524 -2.0994 2.0741 4.5680 5.8779 9.9871 10.2856 13.1079
15.1630
k = 0.3572-0.6339-0.1497 ( 510 PWs) bands (ev):
-4.1968 -2.6178 1.8343 2.8302 6.1510 9.8216 12.4303 13.6283
13.9700
k = 0.3563-0.3561 0.0456 ( 521 PWs) bands (ev):
-5.0385 -2.2580 2.7792 4.7458 6.0605 9.3934 11.0818 12.0910
13.6550
k = 0.3560-0.3565 0.3416 ( 510 PWs) bands (ev):
-4.5232 -1.9550 1.8435 3.4621 4.1145 9.7232 12.8998 14.2519
14.8380
k = 0.3569-0.3553-0.5462 ( 510 PWs) bands (ev):
-4.1956 -2.6186 1.8345 2.8291 6.1493 9.8198 12.4321 13.6310
13.9703
k = 0.3566-0.3557-0.2503 ( 520 PWs) bands (ev):
-4.6021 -3.2579 4.5563 4.6893 6.1718 9.2248 9.6043 10.3970
15.5895
the Fermi energy is 8.1005 ev
! total energy = -25.49950964 Ry
estimated scf accuracy < 9.7E-09 Ry
smearing contrib. (-TS) = 0.00004344 Ry
internal energy E=F+TS = -25.49955308 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00022393 -0.00049374 -0.00040392
atom 2 type 1 force = 0.00022393 0.00049374 0.00040392
Total force = 0.000956 Total SCF correction = 0.000060
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -3.29
-0.00001686 0.00000870 0.00000644 -2.48 1.28 0.95
0.00000870 -0.00002135 0.00001214 1.28 -3.14 1.79
0.00000644 0.00001214 -0.00002884 0.95 1.79 -4.24
Entering Dynamics; it = 14 time = 0.09434 pico-seconds
new lattice vectors (alat unit) :
1.054138993 0.002885408 0.001789462
0.546025653 0.899579065 0.002040773
0.546684429 0.308742447 0.845303477
new unit-cell volume = 275.2778 (a.u.)^3
new positions in cryst coord
As 0.272244633 0.272423031 0.272431378
As -0.272244633 -0.272423031 -0.272431378
new positions in cart coord (alat unit)
As 0.584667639 0.329962723 0.231330316
As -0.584667639 -0.329962723 -0.231330316
Ekin = 0.00033364 Ry T = 457.6 K Etot = -25.49917599
new unit-cell volume = 275.27778 a.u.^3 ( 40.79196 Ang^3 )
density = 6.09798 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.054138993 0.002885408 0.001789462
0.546025653 0.899579065 0.002040773
0.546684429 0.308742447 0.845303477
ATOMIC_POSITIONS (crystal)
As 0.2722446325 0.2724230311 0.2724313779
As -0.2722446325 -0.2724230311 -0.2724313779
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.5 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.63E-09, avg # of iterations = 1.6
total cpu time spent up to now is 4.7 secs
total energy = -25.49952019 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.69E-09, avg # of iterations = 1.0
total cpu time spent up to now is 4.7 secs
End of self-consistent calculation
k = 0.1183 0.0670 0.0469 ( 531 PWs) bands (ev):
-7.1267 1.7465 5.5620 5.5907 6.5154 9.9481 10.5098 10.5240
14.4774
k = 0.1178 0.0667 0.3431 ( 522 PWs) bands (ev):
-6.1079 -0.8783 3.9889 5.6417 8.0028 8.2703 9.0204 11.8617
13.8903
k = 0.1193 0.0678-0.5455 ( 520 PWs) bands (ev):
-4.5899 -3.2135 4.5839 4.7233 6.2089 9.2771 9.6354 10.4240
15.6506
k = 0.1188 0.0674-0.2493 ( 525 PWs) bands (ev):
-6.5510 0.1486 4.7011 5.3096 6.6931 9.4058 10.1961 11.4459
13.4451
k = 0.1177 0.3455-0.0545 ( 522 PWs) bands (ev):
-6.1064 -0.8777 3.9894 5.6378 8.0020 8.2680 9.0183 11.8506
13.8877
k = 0.1172 0.3452 0.2417 ( 519 PWs) bands (ev):
-5.7345 -0.6437 2.9464 4.0265 5.3168 10.1542 11.9004 11.9994
13.7230
k = 0.1187 0.3463-0.6469 ( 510 PWs) bands (ev):
-4.1609 -2.5902 1.8525 2.8520 6.1715 9.8703 12.4699 13.6958
14.0075
k = 0.1182 0.3459-0.3507 ( 521 PWs) bands (ev):
-5.0139 -2.2154 2.7956 4.7703 6.0993 9.3880 11.1255 12.1610
13.6782
k = 0.1195-0.4900 0.2495 ( 520 PWs) bands (ev):
-4.5897 -3.2089 4.5776 4.7196 6.2086 9.2749 9.6323 10.4146
15.6601
k = 0.1190-0.4903 0.5458 ( 510 PWs) bands (ev):
-4.1600 -2.5910 1.8510 2.8535 6.1718 9.8746 12.4690 13.6908
13.9996
k = 0.1205-0.4892-0.3429 ( 510 PWs) bands (ev):
-4.4831 -1.9367 1.8618 3.4966 4.1287 9.7710 12.9445 14.2847
14.9180
k = 0.1200-0.4896-0.0467 ( 521 PWs) bands (ev):
-5.0149 -2.2186 2.7952 4.7743 6.0981 9.4006 11.1418 12.1598
13.6874
k = 0.1189-0.2115 0.1482 ( 525 PWs) bands (ev):
-6.5514 0.1541 4.6951 5.3120 6.6855 9.4022 10.1963 11.4499
13.4461
k = 0.1184-0.2118 0.4444 ( 521 PWs) bands (ev):
-5.0160 -2.2157 2.7981 4.7691 6.1059 9.3936 11.1231 12.1632
13.6785
k = 0.1199-0.2107-0.4442 ( 521 PWs) bands (ev):
-5.0156 -2.2232 2.7982 4.7776 6.1024 9.4113 11.1475 12.1566
13.6882
k = 0.1194-0.2111-0.1480 ( 525 PWs) bands (ev):
-6.5516 0.1389 4.7183 5.3060 6.6970 9.4112 10.2066 11.4435
13.4428
k = 0.3560-0.0770-0.0543 ( 522 PWs) bands (ev):
-6.1106 -0.8867 3.9891 5.6563 8.0183 8.2800 9.0265 11.8722
13.8914
k = 0.3555-0.0774 0.2420 ( 519 PWs) bands (ev):
-5.7382 -0.6356 2.9540 4.0070 5.3214 10.1580 11.9078 12.0143
13.7313
k = 0.3570-0.0763-0.6467 ( 510 PWs) bands (ev):
-4.1655 -2.5897 1.8499 2.8603 6.1876 9.8783 12.4549 13.6796
14.0022
k = 0.3565-0.0767-0.3505 ( 521 PWs) bands (ev):
-5.0178 -2.2275 2.8044 4.7810 6.1092 9.4158 11.1544 12.1578
13.6892
k = 0.3555 0.2015-0.1556 ( 519 PWs) bands (ev):
-5.7360 -0.6400 2.9528 4.0113 5.3208 10.1550 11.9075 12.0091
13.7282
k = 0.3550 0.2011 0.1406 ( 522 PWs) bands (ev):
-5.9279 -1.5530 5.7392 5.7590 6.9419 8.4568 8.4605 9.5698
15.6922
k = 0.3565 0.2022-0.7480 ( 520 PWs) bands (ev):
-4.9179 -2.0814 2.1052 4.5961 5.9083 10.0209 10.3312 13.1427
15.2198
k = 0.3560 0.2018-0.4518 ( 510 PWs) bands (ev):
-4.4849 -1.9277 1.8599 3.4808 4.1373 9.7678 12.9451 14.2802
14.9086
k = 0.3572-0.6340 0.1484 ( 510 PWs) bands (ev):
-4.1617 -2.5911 1.8486 2.8585 6.1806 9.8785 12.4547 13.6812
13.9981
k = 0.3567-0.6344 0.4446 ( 520 PWs) bands (ev):
-4.9173 -2.0827 2.1079 4.5938 5.9093 10.0194 10.3310 13.1387
15.2306
k = 0.3582-0.6333-0.4440 ( 520 PWs) bands (ev):
-4.9194 -2.0834 2.0984 4.6089 5.9170 10.0228 10.3360 13.1398
15.1951
k = 0.3577-0.6337-0.1478 ( 510 PWs) bands (ev):
-4.1645 -2.5931 1.8555 2.8563 6.1826 9.8782 12.4652 13.6967
14.0114
k = 0.3566-0.3555 0.0471 ( 521 PWs) bands (ev):
-5.0192 -2.2232 2.8040 4.7766 6.1115 9.4108 11.1463 12.1631
13.6888
k = 0.3561-0.3559 0.3433 ( 510 PWs) bands (ev):
-4.4893 -1.9220 1.8607 3.4770 4.1420 9.7696 12.9465 14.2793
14.8997
k = 0.3576-0.3548-0.5453 ( 510 PWs) bands (ev):
-4.1675 -2.5926 1.8552 2.8596 6.1899 9.8823 12.4647 13.6902
14.0075
k = 0.3571-0.3552-0.2491 ( 520 PWs) bands (ev):
-4.5926 -3.2247 4.5901 4.7389 6.2208 9.2939 9.6447 10.4372
15.6342
the Fermi energy is 8.1405 ev
! total energy = -25.49952023 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00003996 Ry
internal energy E=F+TS = -25.49956020 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00008103 -0.00033680 -0.00018953
atom 2 type 1 force = 0.00008103 0.00033680 0.00018953
Total force = 0.000558 Total SCF correction = 0.000088
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= -1.80
-0.00000722 0.00001545 0.00000933 -1.06 2.27 1.37
0.00001545 -0.00001303 0.00000085 2.27 -1.92 0.12
0.00000933 0.00000085 -0.00001641 1.37 0.12 -2.41
Entering Dynamics; it = 15 time = 0.10159 pico-seconds
new lattice vectors (alat unit) :
1.053074432 0.003197167 0.001910531
0.548836132 0.898726343 0.002285473
0.549313787 0.308804890 0.844692854
new unit-cell volume = 274.4454 (a.u.)^3
new positions in cryst coord
As 0.272460389 0.272034306 0.272142594
As -0.272460389 -0.272034306 -0.272142594
new positions in cart coord (alat unit)
As 0.585715005 0.329394462 0.231019176
As -0.585715005 -0.329394462 -0.231019176
Ekin = 0.00018481 Ry T = 425.4 K Etot = -25.49933543
new unit-cell volume = 274.44536 a.u.^3 ( 40.66861 Ang^3 )
density = 6.11648 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053074432 0.003197167 0.001910531
0.548836132 0.898726343 0.002285473
0.549313787 0.308804890 0.844692854
ATOMIC_POSITIONS (crystal)
As 0.2724603886 0.2720343063 0.2721425941
As -0.2724603886 -0.2720343063 -0.2721425941
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 4.8 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.83E-09, avg # of iterations = 1.7
total cpu time spent up to now is 4.9 secs
total energy = -25.49953501 Ry
estimated scf accuracy < 0.00000058 Ry
iteration # 2 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.79E-09, avg # of iterations = 1.5
total cpu time spent up to now is 5.0 secs
End of self-consistent calculation
k = 0.1184 0.0667 0.0466 ( 531 PWs) bands (ev):
-7.1124 1.7828 5.6212 5.6380 6.5445 10.0046 10.5603 10.5717
14.5467
k = 0.1179 0.0662 0.3431 ( 522 PWs) bands (ev):
-6.0917 -0.8453 4.0008 5.6987 8.0723 8.3238 9.0652 11.9069
13.9459
k = 0.1195 0.0675-0.5463 ( 520 PWs) bands (ev):
-4.5638 -3.1914 4.5992 4.7762 6.2590 9.3373 9.6752 10.4401
15.6472
k = 0.1189 0.0671-0.2499 ( 525 PWs) bands (ev):
-6.5336 0.1913 4.7587 5.3262 6.7192 9.4389 10.2544 11.4837
13.4765
k = 0.1178 0.3455-0.0549 ( 522 PWs) bands (ev):
-6.0895 -0.8415 3.9984 5.6932 8.0660 8.3179 9.0586 11.9025
13.9407
k = 0.1172 0.3451 0.2416 ( 519 PWs) bands (ev):
-5.7189 -0.6056 2.9804 4.0565 5.3488 10.2098 11.9793 12.0696
13.7836
k = 0.1188 0.3463-0.6478 ( 510 PWs) bands (ev):
-4.1397 -2.5538 1.8776 2.8725 6.2121 9.9390 12.5162 13.7413
14.0477
k = 0.1183 0.3459-0.3514 ( 521 PWs) bands (ev):
-4.9900 -2.1847 2.8285 4.7983 6.1187 9.4300 11.1961 12.2134
13.7354
k = 0.1197-0.4910 0.2496 ( 520 PWs) bands (ev):
-4.5585 -3.1894 4.5930 4.7688 6.2538 9.3286 9.6683 10.4322
15.6586
k = 0.1192-0.4914 0.5461 ( 510 PWs) bands (ev):
-4.1362 -2.5557 1.8753 2.8725 6.2128 9.9345 12.5170 13.7359
14.0407
k = 0.1208-0.4902-0.3433 ( 510 PWs) bands (ev):
-4.4608 -1.8863 1.8738 3.5227 4.1565 9.8037 12.9893 14.3263
14.9542
k = 0.1203-0.4906-0.0468 ( 521 PWs) bands (ev):
-4.9899 -2.1810 2.8271 4.7963 6.1201 9.4205 11.1837 12.2164
13.7265
k = 0.1191-0.2122 0.1481 ( 525 PWs) bands (ev):
-6.5330 0.1959 4.7501 5.3301 6.7125 9.4371 10.2518 11.4836
13.4739
k = 0.1185-0.2126 0.4446 ( 521 PWs) bands (ev):
-4.9917 -2.1870 2.8312 4.8007 6.1258 9.4310 11.1996 12.2178
13.7330
k = 0.1201-0.2113-0.4448 ( 521 PWs) bands (ev):
-4.9929 -2.1836 2.8275 4.8022 6.1270 9.4284 11.1963 12.2223
13.7271
k = 0.1196-0.2118-0.1484 ( 525 PWs) bands (ev):
-6.5333 0.1993 4.7451 5.3274 6.7197 9.4335 10.2442 11.4866
13.4811
k = 0.3564-0.0784-0.0551 ( 522 PWs) bands (ev):
-6.0902 -0.8384 4.0027 5.6855 8.0593 8.3168 9.0633 11.8972
13.9490
k = 0.3559-0.0789 0.2413 ( 519 PWs) bands (ev):
-5.7185 -0.6086 2.9798 4.0610 5.3484 10.2179 11.9778 12.0666
13.7755
k = 0.3575-0.0776-0.6481 ( 510 PWs) bands (ev):
-4.1365 -2.5596 1.8789 2.8721 6.2172 9.9338 12.5286 13.7465
14.0410
k = 0.3570-0.0780-0.3516 ( 521 PWs) bands (ev):
-4.9915 -2.1803 2.8221 4.8001 6.1247 9.4233 11.1916 12.2245
13.7239
k = 0.3558 0.2004-0.1566 ( 519 PWs) bands (ev):
-5.7177 -0.6096 2.9758 4.0686 5.3460 10.2129 11.9738 12.0622
13.7765
k = 0.3552 0.2000 0.1398 ( 522 PWs) bands (ev):
-5.9141 -1.5420 5.7970 5.8131 7.0246 8.5047 8.5149 9.6331
15.7342
k = 0.3568 0.2012-0.7496 ( 520 PWs) bands (ev):
-4.9001 -2.0619 2.1301 4.6519 5.9626 10.0766 10.4101 13.2111
15.2377
k = 0.3563 0.2008-0.4531 ( 510 PWs) bands (ev):
-4.4578 -1.8974 1.8777 3.5350 4.1499 9.8093 12.9886 14.3265
14.9623
k = 0.3578-0.6361 0.1479 ( 510 PWs) bands (ev):
-4.1336 -2.5584 1.8774 2.8690 6.2091 9.9295 12.5322 13.7445
14.0391
k = 0.3572-0.6365 0.4443 ( 520 PWs) bands (ev):
-4.8983 -2.0624 2.1325 4.6465 5.9595 10.0735 10.4093 13.2132
15.2504
k = 0.3588-0.6353-0.4451 ( 520 PWs) bands (ev):
-4.8998 -2.0592 2.1365 4.6409 5.9550 10.0767 10.4048 13.2125
15.2572
k = 0.3583-0.6357-0.1486 ( 510 PWs) bands (ev):
-4.1375 -2.5514 1.8751 2.8699 6.2050 9.9335 12.5190 13.7414
14.0451
k = 0.3571-0.3573 0.0464 ( 521 PWs) bands (ev):
-4.9903 -2.1800 2.8243 4.7965 6.1249 9.4165 11.1826 12.2231
13.7209
k = 0.3566-0.3577 0.3428 ( 510 PWs) bands (ev):
-4.4570 -1.8974 1.8799 3.5267 4.1545 9.8116 12.9885 14.3199
14.9576
k = 0.3582-0.3564-0.5466 ( 510 PWs) bands (ev):
-4.1370 -2.5546 1.8743 2.8731 6.2138 9.9333 12.5162 13.7378
14.0401
k = 0.3576-0.3569-0.2501 ( 520 PWs) bands (ev):
-4.5650 -3.1794 4.5968 4.7636 6.2492 9.3250 9.6691 10.4304
15.6578
the Fermi energy is 8.1928 ev
! total energy = -25.49953507 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00004903 Ry
internal energy E=F+TS = -25.49958410 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00014712 0.00018597 0.00015040
atom 2 type 1 force = 0.00014712 -0.00018597 -0.00015040
Total force = 0.000397 Total SCF correction = 0.000155
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= 0.61
0.00000596 -0.00000171 -0.00000070 0.88 -0.25 -0.10
-0.00000171 0.00000674 0.00000107 -0.25 0.99 0.16
-0.00000070 0.00000107 -0.00000024 -0.10 0.16 -0.03
Entering Dynamics; it = 16 time = 0.10885 pico-seconds
new lattice vectors (alat unit) :
1.053608478 0.003170958 0.001904216
0.548859841 0.899251293 0.002541549
0.549342801 0.308897885 0.844081216
new unit-cell volume = 274.5226 (a.u.)^3
new positions in cryst coord
As 0.272449786 0.272040909 0.272149949
As -0.272449786 -0.272040909 -0.272149949
new positions in cart coord (alat unit)
As 0.585871350 0.329563610 0.230926869
As -0.585871350 -0.329563610 -0.230926869
Ekin = 0.00008084 Ry T = 397.2 K Etot = -25.49945423
new unit-cell volume = 274.52263 a.u.^3 ( 40.68006 Ang^3 )
density = 6.11476 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053608478 0.003170958 0.001904216
0.548859841 0.899251293 0.002541549
0.549342801 0.308897885 0.844081216
ATOMIC_POSITIONS (crystal)
As 0.2724497863 0.2720409095 0.2721499494
As -0.2724497863 -0.2720409095 -0.2721499494
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.0 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.44E-10, avg # of iterations = 3.8
total cpu time spent up to now is 5.2 secs
End of self-consistent calculation
k = 0.1184 0.0666 0.0467 ( 531 PWs) bands (ev):
-7.1141 1.7779 5.6237 5.6308 6.5400 10.0001 10.5549 10.5689
14.5378
k = 0.1178 0.0661 0.3434 ( 522 PWs) bands (ev):
-6.0920 -0.8426 3.9950 5.6883 8.0590 8.3133 9.0569 11.9013
13.9403
k = 0.1194 0.0677-0.5468 ( 520 PWs) bands (ev):
-4.5612 -3.1908 4.5926 4.7644 6.2477 9.3220 9.6647 10.4292
15.6496
k = 0.1189 0.0671-0.2500 ( 525 PWs) bands (ev):
-6.5343 0.1913 4.7473 5.3250 6.7135 9.4329 10.2439 11.4772
13.4710
k = 0.1177 0.3453-0.0549 ( 522 PWs) bands (ev):
-6.0922 -0.8461 3.9954 5.6925 8.0657 8.3162 9.0582 11.8988
13.9389
k = 0.1172 0.3448 0.2418 ( 519 PWs) bands (ev):
-5.7217 -0.6081 2.9747 4.0603 5.3447 10.2055 11.9706 12.0639
13.7811
k = 0.1188 0.3464-0.6483 ( 510 PWs) bands (ev):
-4.1414 -2.5542 1.8742 2.8683 6.2055 9.9293 12.5151 13.7315
14.0409
k = 0.1182 0.3458-0.3516 ( 521 PWs) bands (ev):
-4.9907 -2.1900 2.8288 4.7965 6.1152 9.4219 11.1883 12.2065
13.7273
k = 0.1197-0.4908 0.2498 ( 520 PWs) bands (ev):
-4.5622 -3.1930 4.5911 4.7691 6.2532 9.3277 9.6675 10.4290
15.6484
k = 0.1191-0.4913 0.5465 ( 510 PWs) bands (ev):
-4.1416 -2.5562 1.8756 2.8690 6.2069 9.9339 12.5194 13.7331
14.0379
k = 0.1207-0.4897-0.3436 ( 510 PWs) bands (ev):
-4.4658 -1.8889 1.8721 3.5273 4.1518 9.8008 12.9846 14.3256
14.9473
k = 0.1202-0.4902-0.0469 ( 521 PWs) bands (ev):
-4.9947 -2.1833 2.8236 4.7961 6.1184 9.4231 11.1882 12.2170
13.7277
k = 0.1190-0.2121 0.1482 ( 525 PWs) bands (ev):
-6.5348 0.1906 4.7512 5.3250 6.7099 9.4333 10.2489 11.4789
13.4706
k = 0.1185-0.2126 0.4450 ( 521 PWs) bands (ev):
-4.9911 -2.1882 2.8276 4.7941 6.1168 9.4235 11.1837 12.2077
13.7268
k = 0.1201-0.2110-0.4452 ( 521 PWs) bands (ev):
-4.9936 -2.1830 2.8228 4.7948 6.1190 9.4222 11.1813 12.2153
13.7231
k = 0.1195-0.2115-0.1485 ( 525 PWs) bands (ev):
-6.5356 0.1940 4.7483 5.3219 6.7153 9.4293 10.2439 11.4838
13.4786
k = 0.3563-0.0783-0.0551 ( 522 PWs) bands (ev):
-6.0931 -0.8453 4.0007 5.6868 8.0632 8.3169 9.0645 11.8904
13.9473
k = 0.3557-0.0788 0.2416 ( 519 PWs) bands (ev):
-5.7206 -0.6127 2.9755 4.0624 5.3452 10.2134 11.9721 12.0603
13.7721
k = 0.3573-0.0773-0.6486 ( 510 PWs) bands (ev):
-4.1367 -2.5611 1.8749 2.8678 6.2104 9.9227 12.5244 13.7375
14.0350
k = 0.3568-0.0778-0.3518 ( 521 PWs) bands (ev):
-4.9933 -2.1851 2.8217 4.7994 6.1215 9.4147 11.1884 12.2209
13.7176
k = 0.3556 0.2004-0.1567 ( 519 PWs) bands (ev):
-5.7198 -0.6139 2.9777 4.0583 5.3465 10.2116 11.9754 12.0610
13.7727
k = 0.3551 0.1999 0.1400 ( 522 PWs) bands (ev):
-5.9169 -1.5449 5.7975 5.8079 7.0214 8.5006 8.5145 9.6304
15.7294
k = 0.3567 0.2014-0.7501 ( 520 PWs) bands (ev):
-4.9019 -2.0630 2.1309 4.6424 5.9542 10.0717 10.4040 13.2117
15.2454
k = 0.3561 0.2009-0.4534 ( 510 PWs) bands (ev):
-4.4575 -1.9010 1.8763 3.5236 4.1507 9.8048 12.9826 14.3159
14.9542
k = 0.3576-0.6357 0.1480 ( 510 PWs) bands (ev):
-4.1358 -2.5634 1.8754 2.8685 6.2108 9.9264 12.5222 13.7388
14.0342
k = 0.3570-0.6362 0.4447 ( 520 PWs) bands (ev):
-4.9022 -2.0649 2.1295 4.6468 5.9589 10.0714 10.4062 13.2077
15.2411
k = 0.3586-0.6346-0.4454 ( 520 PWs) bands (ev):
-4.9040 -2.0627 2.1331 4.6438 5.9575 10.0749 10.4025 13.2038
15.2458
k = 0.3581-0.6352-0.1487 ( 510 PWs) bands (ev):
-4.1405 -2.5570 1.8738 2.8702 6.2071 9.9346 12.5102 13.7361
14.0385
k = 0.3569-0.3570 0.0464 ( 521 PWs) bands (ev):
-4.9947 -2.1836 2.8213 4.7982 6.1225 9.4172 11.1906 12.2238
13.7217
k = 0.3564-0.3575 0.3432 ( 510 PWs) bands (ev):
-4.4596 -1.9014 1.8778 3.5283 4.1499 9.8077 12.9832 14.3172
14.9527
k = 0.3580-0.3560-0.5470 ( 510 PWs) bands (ev):
-4.1416 -2.5567 1.8748 2.8701 6.2081 9.9355 12.5168 13.7363
14.0365
k = 0.3574-0.3565-0.2503 ( 520 PWs) bands (ev):
-4.5705 -3.1831 4.5941 4.7667 6.2520 9.3279 9.6705 10.4264
15.6468
the Fermi energy is 8.1891 ev
! total energy = -25.49953588 Ry
estimated scf accuracy < 0.00000005 Ry
smearing contrib. (-TS) = 0.00004949 Ry
internal energy E=F+TS = -25.49958538 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00005371 0.00020811 0.00003878
atom 2 type 1 force = 0.00005371 -0.00020811 -0.00003878
Total force = 0.000309 Total SCF correction = 0.000189
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= 0.41
0.00000262 0.00000087 -0.00000084 0.39 0.13 -0.12
0.00000087 0.00000108 -0.00000041 0.13 0.16 -0.06
-0.00000084 -0.00000041 0.00000474 -0.12 -0.06 0.70
Entering Dynamics; it = 17 time = 0.11611 pico-seconds
new lattice vectors (alat unit) :
1.053644785 0.003183206 0.001893540
0.548912170 0.899270708 0.002424217
0.549384565 0.308997277 0.844679218
new unit-cell volume = 274.7451 (a.u.)^3
new positions in cryst coord
As 0.272433382 0.272061452 0.272153157
As -0.272433382 -0.272061452 -0.272153157
new positions in cart coord (alat unit)
As 0.585902598 0.329618691 0.231057515
As -0.585902598 -0.329618691 -0.231057515
Ekin = 0.00000840 Ry T = 372.4 K Etot = -25.49952748
new unit-cell volume = 274.74512 a.u.^3 ( 40.71303 Ang^3 )
density = 6.10981 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053644785 0.003183206 0.001893540
0.548912170 0.899270708 0.002424217
0.549384565 0.308997277 0.844679218
ATOMIC_POSITIONS (crystal)
As 0.2724333819 0.2720614524 0.2721531570
As -0.2724333819 -0.2720614524 -0.2721531570
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.2 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 3.9
total cpu time spent up to now is 5.3 secs
End of self-consistent calculation
k = 0.1184 0.0666 0.0466 ( 531 PWs) bands (ev):
-7.1173 1.7651 5.6129 5.6223 6.5294 9.9882 10.5438 10.5563
14.5287
k = 0.1178 0.0662 0.3431 ( 522 PWs) bands (ev):
-6.0969 -0.8550 3.9902 5.6829 8.0516 8.3035 9.0485 11.8886
13.9304
k = 0.1194 0.0676-0.5463 ( 520 PWs) bands (ev):
-4.5695 -3.1988 4.5874 4.7609 6.2412 9.3150 9.6572 10.4214
15.6354
k = 0.1189 0.0671-0.2499 ( 525 PWs) bands (ev):
-6.5386 0.1784 4.7433 5.3152 6.7053 9.4218 10.2356 11.4656
13.4610
k = 0.1177 0.3453-0.0549 ( 522 PWs) bands (ev):
-6.0959 -0.8545 3.9890 5.6818 8.0511 8.3016 9.0455 11.8851
13.9271
k = 0.1172 0.3448 0.2416 ( 519 PWs) bands (ev):
-5.7259 -0.6187 2.9697 4.0503 5.3363 10.1960 11.9561 12.0506
13.7665
k = 0.1188 0.3463-0.6479 ( 510 PWs) bands (ev):
-4.1483 -2.5633 1.8697 2.8634 6.1978 9.9191 12.5032 13.7192
14.0282
k = 0.1182 0.3458-0.3514 ( 521 PWs) bands (ev):
-4.9965 -2.1970 2.8212 4.7879 6.1063 9.4128 11.1749 12.1942
13.7171
k = 0.1197-0.4907 0.2497 ( 520 PWs) bands (ev):
-4.5671 -3.1987 4.5835 4.7589 6.2407 9.3127 9.6547 10.4170
15.6410
k = 0.1191-0.4912 0.5462 ( 510 PWs) bands (ev):
-4.1465 -2.5652 1.8691 2.8636 6.1988 9.9187 12.5051 13.7169
14.0233
k = 0.1207-0.4898-0.3433 ( 510 PWs) bands (ev):
-4.4709 -1.8979 1.8663 3.5175 4.1453 9.7926 12.9704 14.3091
14.9306
k = 0.1202-0.4902-0.0468 ( 521 PWs) bands (ev):
-4.9986 -2.1917 2.8181 4.7862 6.1087 9.4090 11.1686 12.2016
13.7139
k = 0.1190-0.2120 0.1481 ( 525 PWs) bands (ev):
-6.5385 0.1804 4.7404 5.3173 6.7004 9.4208 10.2363 11.4663
13.4596
k = 0.1185-0.2125 0.4446 ( 521 PWs) bands (ev):
-4.9975 -2.1975 2.8221 4.7882 6.1106 9.4141 11.1748 12.1969
13.7157
k = 0.1201-0.2111-0.4448 ( 521 PWs) bands (ev):
-4.9998 -2.1929 2.8179 4.7889 6.1126 9.4130 11.1725 12.2038
13.7124
k = 0.1195-0.2116-0.1483 ( 525 PWs) bands (ev):
-6.5392 0.1834 4.7378 5.3146 6.7053 9.4170 10.2319 11.4706
13.4668
k = 0.3562-0.0783-0.0551 ( 522 PWs) bands (ev):
-6.0967 -0.8536 3.9937 5.6767 8.0488 8.3024 9.0513 11.8775
13.9347
k = 0.3557-0.0788 0.2414 ( 519 PWs) bands (ev):
-5.7250 -0.6227 2.9705 4.0521 5.3367 10.2031 11.9575 12.0475
13.7584
k = 0.3573-0.0773-0.6481 ( 510 PWs) bands (ev):
-4.1442 -2.5695 1.8705 2.8630 6.2022 9.9130 12.5116 13.7246
14.0228
k = 0.3568-0.0778-0.3516 ( 521 PWs) bands (ev):
-4.9988 -2.1926 2.8150 4.7905 6.1119 9.4063 11.1749 12.2072
13.7083
k = 0.3556 0.2004-0.1566 ( 519 PWs) bands (ev):
-5.7242 -0.6236 2.9693 4.0544 5.3360 10.1997 11.9567 12.0455
13.7590
k = 0.3551 0.1999 0.1399 ( 522 PWs) bands (ev):
-5.9207 -1.5523 5.7878 5.7985 7.0074 8.4907 8.5021 9.6156
15.7175
k = 0.3566 0.2013-0.7496 ( 520 PWs) bands (ev):
-4.9075 -2.0716 2.1240 4.6377 5.9465 10.0600 10.3898 13.1939
15.2279
k = 0.3561 0.2009-0.4531 ( 510 PWs) bands (ev):
-4.4651 -1.9087 1.8698 3.5208 4.1415 9.7965 12.9688 14.3042
14.9388
k = 0.3576-0.6357 0.1480 ( 510 PWs) bands (ev):
-4.1423 -2.5698 1.8700 2.8616 6.1982 9.9122 12.5125 13.7242
14.0214
k = 0.3570-0.6361 0.4444 ( 520 PWs) bands (ev):
-4.9066 -2.0727 2.1247 4.6366 5.9468 10.0584 10.3902 13.1933
15.2330
k = 0.3586-0.6347-0.4450 ( 520 PWs) bands (ev):
-4.9083 -2.0706 2.1278 4.6339 5.9455 10.0616 10.3870 13.1897
15.2373
k = 0.3581-0.6352-0.1485 ( 510 PWs) bands (ev):
-4.1465 -2.5640 1.8686 2.8629 6.1949 9.9196 12.5016 13.7218
14.0254
k = 0.3569-0.3570 0.0464 ( 521 PWs) bands (ev):
-4.9987 -2.1919 2.8161 4.7882 6.1124 9.4036 11.1708 12.2077
13.7084
k = 0.3564-0.3575 0.3429 ( 510 PWs) bands (ev):
-4.4654 -1.9090 1.8715 3.5184 4.1436 9.7988 12.9691 14.3015
14.9355
k = 0.3580-0.3560-0.5465 ( 510 PWs) bands (ev):
-4.1466 -2.5656 1.8684 2.8646 6.1999 9.9201 12.5027 13.7199
14.0220
k = 0.3574-0.3565-0.2500 ( 520 PWs) bands (ev):
-4.5744 -3.1899 4.5862 4.7567 6.2396 9.3129 9.6574 10.4147
15.6396
the Fermi energy is 8.1765 ev
! total energy = -25.49953610 Ry
estimated scf accuracy < 0.00000004 Ry
smearing contrib. (-TS) = 0.00005019 Ry
internal energy E=F+TS = -25.49958629 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00007630 0.00025833 0.00015328
atom 2 type 1 force = -0.00007630 -0.00025833 -0.00015328
Total force = 0.000438 Total SCF correction = 0.000160
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= -0.40
-0.00000127 0.00000056 -0.00000035 -0.19 0.08 -0.05
0.00000056 -0.00000275 -0.00000044 0.08 -0.40 -0.07
-0.00000035 -0.00000044 -0.00000409 -0.05 -0.07 -0.60
Entering Dynamics; it = 18 time = 0.12336 pico-seconds
new lattice vectors (alat unit) :
1.053633165 0.003202570 0.001878033
0.548908309 0.899259260 0.002416499
0.549365828 0.308932617 0.844630651
new unit-cell volume = 274.7223 (a.u.)^3
new positions in cryst coord
As 0.272420238 0.272083383 0.272171765
As -0.272420238 -0.272083383 -0.272171765
new positions in cart coord (alat unit)
As 0.585901694 0.329628682 0.231053718
As -0.585901694 -0.329628682 -0.231053718
Ekin = 0.00000029 Ry T = 350.5 K Etot = -25.49953581
new unit-cell volume = 274.72231 a.u.^3 ( 40.70965 Ang^3 )
density = 6.11031 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053633165 0.003202570 0.001878033
0.548908309 0.899259260 0.002416499
0.549365828 0.308932617 0.844630651
ATOMIC_POSITIONS (crystal)
As 0.2724202377 0.2720833832 0.2721717647
As -0.2724202377 -0.2720833832 -0.2721717647
Writing config-only to output data dir ./pwscf.save/
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 5.4 secs
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.27E-10, avg # of iterations = 3.8
total cpu time spent up to now is 5.5 secs
End of self-consistent calculation
k = 0.1184 0.0666 0.0466 ( 531 PWs) bands (ev):
-7.1177 1.7664 5.6134 5.6218 6.5304 9.9883 10.5455 10.5560
14.5300
k = 0.1178 0.0662 0.3431 ( 522 PWs) bands (ev):
-6.0972 -0.8545 3.9907 5.6824 8.0526 8.3046 9.0501 11.8886
13.9309
k = 0.1194 0.0676-0.5464 ( 520 PWs) bands (ev):
-4.5698 -3.1983 4.5875 4.7605 6.2423 9.3157 9.6588 10.4221
15.6374
k = 0.1189 0.0671-0.2499 ( 525 PWs) bands (ev):
-6.5389 0.1792 4.7430 5.3161 6.7055 9.4229 10.2359 11.4673
13.4627
k = 0.1177 0.3453-0.0549 ( 522 PWs) bands (ev):
-6.0962 -0.8539 3.9897 5.6813 8.0518 8.3029 9.0475 11.8861
13.9281
k = 0.1172 0.3448 0.2416 ( 519 PWs) bands (ev):
-5.7260 -0.6184 2.9697 4.0503 5.3377 10.1962 11.9575 12.0511
13.7677
k = 0.1187 0.3463-0.6479 ( 510 PWs) bands (ev):
-4.1480 -2.5636 1.8699 2.8638 6.1985 9.9201 12.5037 13.7205
14.0291
k = 0.1182 0.3458-0.3514 ( 521 PWs) bands (ev):
-4.9970 -2.1963 2.8208 4.7888 6.1073 9.4140 11.1757 12.1961
13.7179
k = 0.1197-0.4907 0.2496 ( 520 PWs) bands (ev):
-4.5678 -3.1982 4.5843 4.7587 6.2417 9.3137 9.6565 10.4186
15.6421
k = 0.1192-0.4912 0.5461 ( 510 PWs) bands (ev):
-4.1466 -2.5651 1.8693 2.8640 6.1993 9.9194 12.5055 13.7186
14.0251
k = 0.1207-0.4898-0.3434 ( 510 PWs) bands (ev):
-4.4703 -1.8989 1.8674 3.5174 4.1458 9.7928 12.9716 14.3105
14.9332
k = 0.1202-0.4903-0.0469 ( 521 PWs) bands (ev):
-4.9986 -2.1920 2.8180 4.7877 6.1092 9.4107 11.1706 12.2018
13.7146
k = 0.1190-0.2120 0.1481 ( 525 PWs) bands (ev):
-6.5388 0.1810 4.7404 5.3179 6.7013 9.4223 10.2363 11.4678
13.4613
k = 0.1185-0.2125 0.4446 ( 521 PWs) bands (ev):
-4.9979 -2.1968 2.8215 4.7891 6.1110 9.4148 11.1759 12.1985
13.7166
k = 0.1201-0.2111-0.4449 ( 521 PWs) bands (ev):
-4.9996 -2.1930 2.8179 4.7900 6.1126 9.4138 11.1740 12.2040
13.7134
k = 0.1195-0.2116-0.1484 ( 525 PWs) bands (ev):
-6.5393 0.1835 4.7380 5.3154 6.7063 9.4191 10.2318 11.4713
13.4677
k = 0.3562-0.0783-0.0551 ( 522 PWs) bands (ev):
-6.0970 -0.8529 3.9937 5.6765 8.0491 8.3034 9.0525 11.8801
13.9350
k = 0.3557-0.0788 0.2414 ( 519 PWs) bands (ev):
-5.7253 -0.6216 2.9703 4.0522 5.3379 10.2027 11.9583 12.0485
13.7606
k = 0.3573-0.0774-0.6481 ( 510 PWs) bands (ev):
-4.1446 -2.5690 1.8706 2.8636 6.2027 9.9150 12.5117 13.7251
14.0240
k = 0.3568-0.0778-0.3516 ( 521 PWs) bands (ev):
-4.9990 -2.1926 2.8153 4.7911 6.1125 9.4086 11.1752 12.2072
13.7098
k = 0.3556 0.2004-0.1566 ( 519 PWs) bands (ev):
-5.7247 -0.6224 2.9692 4.0543 5.3373 10.1999 11.9574 12.0469
13.7613
k = 0.3551 0.1999 0.1399 ( 522 PWs) bands (ev):
-5.9212 -1.5511 5.7881 5.7979 7.0075 8.4925 8.5023 9.6172
15.7185
k = 0.3566 0.2013-0.7496 ( 520 PWs) bands (ev):
-4.9081 -2.0707 2.1241 4.6376 5.9477 10.0612 10.3904 13.1940
15.2300
k = 0.3561 0.2009-0.4531 ( 510 PWs) bands (ev):
-4.4656 -1.9084 1.8707 3.5207 4.1427 9.7966 12.9704 14.3065
14.9394
k = 0.3576-0.6357 0.1479 ( 510 PWs) bands (ev):
-4.1431 -2.5692 1.8701 2.8624 6.1993 9.9142 12.5126 13.7246
14.0229
k = 0.3571-0.6361 0.4444 ( 520 PWs) bands (ev):
-4.9073 -2.0715 2.1247 4.6366 5.9478 10.0597 10.3908 13.1938
15.2343
k = 0.3586-0.6347-0.4451 ( 520 PWs) bands (ev):
-4.9088 -2.0694 2.1275 4.6338 5.9461 10.0626 10.3877 13.1912
15.2381
k = 0.3581-0.6352-0.1486 ( 510 PWs) bands (ev):
-4.1468 -2.5638 1.8688 2.8635 6.1963 9.9201 12.5027 13.7226
14.0270
k = 0.3569-0.3570 0.0464 ( 521 PWs) bands (ev):
-4.9988 -2.1920 2.8162 4.7892 6.1129 9.4063 11.1719 12.2073
13.7097
k = 0.3564-0.3575 0.3429 ( 510 PWs) bands (ev):
-4.4658 -1.9086 1.8722 3.5185 4.1445 9.7986 12.9706 14.3039
14.9370
k = 0.3580-0.3560-0.5466 ( 510 PWs) bands (ev):
-4.1468 -2.5652 1.8687 2.8648 6.2005 9.9202 12.5036 13.7211
14.0241
k = 0.3574-0.3565-0.2501 ( 520 PWs) bands (ev):
-4.5742 -3.1903 4.5871 4.7565 6.2402 9.3133 9.6587 10.4170
15.6406
the Fermi energy is 8.1774 ev
! total energy = -25.49953628 Ry
estimated scf accuracy < 0.00000001 Ry
smearing contrib. (-TS) = 0.00004977 Ry
internal energy E=F+TS = -25.49958606 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00002890 0.00021459 0.00012201
atom 2 type 1 force = -0.00002890 -0.00021459 -0.00012201
Total force = 0.000351 Total SCF correction = 0.000110
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= -0.15
0.00000038 0.00000046 0.00000015 0.06 0.07 0.02
0.00000046 -0.00000080 0.00000023 0.07 -0.12 0.03
0.00000015 0.00000023 -0.00000271 0.02 0.03 -0.40
Wentzcovitch Damped Cell Dynamics Minimization:
convergence achieved, Efinal= -25.49953628
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
1.053633165 0.003202570 0.001878033
0.548908309 0.899259260 0.002416499
0.549365828 0.308932617 0.844630651
final unit-cell volume = 274.7223 (a.u.)^3
input alat = 7.0103 (a.u.)
Begin final coordinates
new unit-cell volume = 274.72231 a.u.^3 ( 40.70965 Ang^3 )
density = 6.11031 g/cm^3
CELL_PARAMETERS (alat= 7.01033620)
1.053633165 0.003202570 0.001878033
0.548908309 0.899259260 0.002416499
0.549365828 0.308932617 0.844630651
ATOMIC_POSITIONS (crystal)
As 0.2724202377 0.2720833832 0.2721717647
As -0.2724202377 -0.2720833832 -0.2721717647
End final coordinates
Writing all to output data dir ./pwscf.save/
init_run : 0.06s CPU 0.08s WALL ( 1 calls)
electrons : 4.22s CPU 4.63s WALL ( 19 calls)
update_pot : 0.10s CPU 0.11s WALL ( 18 calls)
forces : 0.16s CPU 0.18s WALL ( 19 calls)
stress : 0.37s CPU 0.38s WALL ( 19 calls)
Called by init_run:
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.02s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 3.62s CPU 3.98s WALL ( 68 calls)
sum_band : 0.56s CPU 0.61s WALL ( 68 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 74 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 68 calls)
Called by c_bands:
init_us_2 : 0.10s CPU 0.11s WALL ( 5600 calls)
init_us_2:cp : 0.08s CPU 0.09s WALL ( 5600 calls)
cegterg : 3.51s CPU 3.85s WALL ( 2176 calls)
Called by *egterg:
cdiaghg : 0.76s CPU 0.83s WALL ( 5901 calls)
h_psi : 2.33s CPU 2.56s WALL ( 6925 calls)
g_psi : 0.02s CPU 0.02s WALL ( 4717 calls)
Called by h_psi:
h_psi:calbec : 0.10s CPU 0.11s WALL ( 6925 calls)
vloc_psi : 2.11s CPU 2.32s WALL ( 6925 calls)
add_vuspsi : 0.05s CPU 0.05s WALL ( 6925 calls)
General routines
calbec : 0.11s CPU 0.13s WALL ( 9965 calls)
fft : 0.02s CPU 0.04s WALL ( 329 calls)
ffts : 0.00s CPU 0.00s WALL ( 68 calls)
fftw : 2.06s CPU 2.26s WALL ( 124136 calls)
Parallel routines
PWSCF : 5.07s CPU 5.57s WALL
This run was terminated on: 10:22:10 3Jun2023
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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