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Program PWSCF v.4.3b starts on 25Mar2011 at 7:51: 6
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);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Stick Mesh
----------
nst = 349, nstw = 121, nsts = 349
n.st n.stw n.sts n.g n.gw n.gs
min 349 121 349 4159 833 4159
max 349 121 349 4159 833 4159
349 121 349 4159 833 4159
bravais-lattice index = 14
lattice parameter (a_0) = 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
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
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 a_0)
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/a_0)
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 As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 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/a_0
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
G cutoff = 124.4853 ( 4159 G-vectors) FFT grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 531, 9)
NL pseudopotentials 0.06 Mb ( 531, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 4159)
G-vector shells 0.03 Mb ( 4159)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.29 Mb ( 531, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 9)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 atomic + 1 random wfc
total cpu time spent up to now is 0.31 secs
per-process dynamical memory: 5.2 Mb
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 1.57 secs
total energy = -25.43995377 Ry
Harris-Foulkes estimate = -25.44370976 Ry
estimated scf accuracy < 0.01555766 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 2.03 secs
total energy = -25.44008188 Ry
Harris-Foulkes estimate = -25.44026393 Ry
estimated scf accuracy < 0.00088611 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.86E-06, avg # of iterations = 1.8
total cpu time spent up to now is 2.52 secs
total energy = -25.44011454 Ry
Harris-Foulkes estimate = -25.44011592 Ry
estimated scf accuracy < 0.00000522 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.22E-08, avg # of iterations = 3.1
total cpu time spent up to now is 3.19 secs
total energy = -25.44012210 Ry
Harris-Foulkes estimate = -25.44012241 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.69E-09, avg # of iterations = 1.4
total cpu time spent up to now is 3.66 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7602
16.5645
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7170
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7701
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7262
the Fermi energy is 10.0033 ev
! total energy = -25.44012218 Ry
Harris-Foulkes estimate = -25.44012218 Ry
estimated scf accuracy < 0.00000001 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.72810281 Ry
hartree contribution = 1.22165926 Ry
xc contribution = -6.50440081 Ry
ewald contribution = -27.88552884 Ry
smearing contrib. (-TS) = 0.00004540 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.10311786 -0.05991789 -0.04247081
atom 2 type 1 force = 0.10311786 0.05991789 0.04247081
Total force = 0.179038 Total SCF correction = 0.000023
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 217.52
0.00123597 -0.00028343 -0.00020091 181.82 -41.69 -29.55
-0.00028343 0.00155904 -0.00011672 -41.69 229.34 -17.17
-0.00020091 -0.00011672 0.00164099 -29.55 -17.17 241.40
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -25.4401221801 Ry
new trust radius = 0.1298066934 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 273.57162 a.u.^3 ( 40.53913 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.030899271 -0.007085701 -0.005022645
0.504319227 0.899146860 -0.005022223
0.504319091 0.293042380 0.850068704
ATOMIC_POSITIONS (crystal)
As 0.282619597 0.282619664 0.282619694
As -0.282619597 -0.282619664 -0.282619694
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1219853 0.0708814 0.0502421), wk = 0.0625000
k( 2) = ( 0.1234184 0.0717139 0.3431988), wk = 0.0625000
k( 3) = ( 0.1191193 0.0692163 -0.5356713), wk = 0.0625000
k( 4) = ( 0.1205523 0.0700488 -0.2427146), wk = 0.0625000
k( 5) = ( 0.1234183 0.3475815 -0.0459943), wk = 0.0625000
k( 6) = ( 0.1248513 0.3484140 0.2469624), wk = 0.0625000
k( 7) = ( 0.1205522 0.3459164 -0.6319077), wk = 0.0625000
k( 8) = ( 0.1219853 0.3467489 -0.3389510), wk = 0.0625000
k( 9) = ( 0.1191194 -0.4825188 0.2427148), wk = 0.0625000
k( 10) = ( 0.1205524 -0.4816862 0.5356715), wk = 0.0625000
k( 11) = ( 0.1162533 -0.4841839 -0.3431986), wk = 0.0625000
k( 12) = ( 0.1176863 -0.4833513 -0.0502419), wk = 0.0625000
k( 13) = ( 0.1205524 -0.2058187 0.1464784), wk = 0.0625000
k( 14) = ( 0.1219854 -0.2049861 0.4394351), wk = 0.0625000
k( 15) = ( 0.1176863 -0.2074838 -0.4394349), wk = 0.0625000
k( 16) = ( 0.1191193 -0.2066512 -0.1464783), wk = 0.0625000
k( 17) = ( 0.3630900 -0.0648885 -0.0459941), wk = 0.0625000
k( 18) = ( 0.3645230 -0.0640559 0.2469626), wk = 0.0625000
k( 19) = ( 0.3602239 -0.0665536 -0.6319075), wk = 0.0625000
k( 20) = ( 0.3616570 -0.0657210 -0.3389508), wk = 0.0625000
k( 21) = ( 0.3645230 0.2118116 -0.1422305), wk = 0.0625000
k( 22) = ( 0.3659560 0.2126442 0.1507262), wk = 0.0625000
k( 23) = ( 0.3616569 0.2101465 -0.7281439), wk = 0.0625000
k( 24) = ( 0.3630899 0.2109791 -0.4351872), wk = 0.0625000
k( 25) = ( 0.3602240 -0.6182886 0.1464786), wk = 0.0625000
k( 26) = ( 0.3616571 -0.6174561 0.4394353), wk = 0.0625000
k( 27) = ( 0.3573580 -0.6199537 -0.4394348), wk = 0.0625000
k( 28) = ( 0.3587910 -0.6191212 -0.1464781), wk = 0.0625000
k( 29) = ( 0.3616570 -0.3415885 0.0502423), wk = 0.0625000
k( 30) = ( 0.3630901 -0.3407560 0.3431990), wk = 0.0625000
k( 31) = ( 0.3587909 -0.3432536 -0.5356711), wk = 0.0625000
k( 32) = ( 0.3602240 -0.3424211 -0.2427144), wk = 0.0625000
extrapolated charge 11.03081, renormalised to 10.00000
total cpu time spent up to now is 4.01 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.9
total cpu time spent up to now is 5.18 secs
total energy = -25.47727525 Ry
Harris-Foulkes estimate = -26.08205941 Ry
estimated scf accuracy < 0.00507645 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.08E-05, avg # of iterations = 3.1
total cpu time spent up to now is 5.96 secs
total energy = -25.48675494 Ry
Harris-Foulkes estimate = -25.48847059 Ry
estimated scf accuracy < 0.00433268 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.33E-05, avg # of iterations = 1.0
total cpu time spent up to now is 6.42 secs
total energy = -25.48659023 Ry
Harris-Foulkes estimate = -25.48693967 Ry
estimated scf accuracy < 0.00097346 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.73E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.89 secs
total energy = -25.48649345 Ry
Harris-Foulkes estimate = -25.48663390 Ry
estimated scf accuracy < 0.00026426 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.64E-06, avg # of iterations = 2.6
total cpu time spent up to now is 7.46 secs
total energy = -25.48654700 Ry
Harris-Foulkes estimate = -25.48654775 Ry
estimated scf accuracy < 0.00000253 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-08, avg # of iterations = 2.1
total cpu time spent up to now is 8.03 secs
total energy = -25.48654747 Ry
Harris-Foulkes estimate = -25.48654789 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 8.54 secs
total energy = -25.48654755 Ry
Harris-Foulkes estimate = -25.48654760 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.04 secs
End of self-consistent calculation
k = 0.1220 0.0709 0.0502 ( 531 PWs) bands (ev):
-7.2733 2.2873 5.0421 5.0421 6.9073 9.5374 10.3838 10.3838
14.6605
k = 0.1234 0.0717 0.3432 ( 522 PWs) bands (ev):
-6.2826 -0.8518 4.3354 4.9762 7.6868 8.5620 9.6230 11.9332
13.9340
k = 0.1191 0.0692-0.5357 ( 520 PWs) bands (ev):
-4.8740 -3.2673 4.1653 5.0067 6.3106 9.2342 10.4193 11.6361
16.1379
k = 0.1206 0.0700-0.2427 ( 525 PWs) bands (ev):
-6.7202 0.0196 4.2084 5.6908 7.0524 9.6997 10.1596 11.9484
13.8704
k = 0.1234 0.3476-0.0460 ( 522 PWs) bands (ev):
-6.2826 -0.8518 4.3354 4.9762 7.6868 8.5620 9.6229 11.9332
13.9340
k = 0.1249 0.3484 0.2470 ( 519 PWs) bands (ev):
-5.9140 -0.3512 2.7963 3.5201 5.8880 9.3587 11.6627 11.9516
14.3967
k = 0.1206 0.3459-0.6319 ( 510 PWs) bands (ev):
-4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562
14.8126
k = 0.1220 0.3467-0.3390 ( 521 PWs) bands (ev):
-5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033
14.0433
k = 0.1191-0.4825 0.2427 ( 520 PWs) bands (ev):
-4.8740 -3.2673 4.1653 5.0067 6.3106 9.2342 10.4193 11.6361
16.1379
k = 0.1206-0.4817 0.5357 ( 510 PWs) bands (ev):
-4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562
14.8126
k = 0.1163-0.4842-0.3432 ( 510 PWs) bands (ev):
-4.6717 -2.2062 2.3728 3.0121 4.6420 9.2656 13.5078 15.1149
15.5051
k = 0.1177-0.4834-0.0502 ( 521 PWs) bands (ev):
-5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033
14.0433
k = 0.1206-0.2058 0.1465 ( 525 PWs) bands (ev):
-6.7202 0.0195 4.2084 5.6908 7.0524 9.6997 10.1596 11.9484
13.8704
k = 0.1220-0.2050 0.4394 ( 521 PWs) bands (ev):
-5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033
14.0433
k = 0.1177-0.2075-0.4394 ( 521 PWs) bands (ev):
-5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033
14.0433
k = 0.1191-0.2067-0.1465 ( 525 PWs) bands (ev):
-6.7202 0.0195 4.2084 5.6908 7.0524 9.6997 10.1596 11.9484
13.8704
k = 0.3631-0.0649-0.0460 ( 522 PWs) bands (ev):
-6.2826 -0.8518 4.3354 4.9763 7.6868 8.5620 9.6230 11.9332
13.9340
k = 0.3645-0.0641 0.2470 ( 519 PWs) bands (ev):
-5.9140 -0.3512 2.7963 3.5201 5.8880 9.3587 11.6627 11.9516
14.3967
k = 0.3602-0.0666-0.6319 ( 510 PWs) bands (ev):
-4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562
14.8126
k = 0.3617-0.0657-0.3390 ( 521 PWs) bands (ev):
-5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033
14.0433
k = 0.3645 0.2118-0.1422 ( 519 PWs) bands (ev):
-5.9140 -0.3512 2.7963 3.5201 5.8880 9.3587 11.6627 11.9516
14.3967
k = 0.3660 0.2126 0.1507 ( 522 PWs) bands (ev):
-6.1284 -0.6892 5.0548 5.0548 5.9420 8.4861 8.4861 9.8240
15.7279
k = 0.3617 0.2101-0.7281 ( 520 PWs) bands (ev):
-5.1973 -1.5128 1.8546 4.0502 5.9460 9.8236 10.1490 12.7571
15.7098
k = 0.3631 0.2110-0.4352 ( 510 PWs) bands (ev):
-4.6717 -2.2062 2.3728 3.0121 4.6420 9.2656 13.5078 15.1149
15.5051
k = 0.3602-0.6183 0.1465 ( 510 PWs) bands (ev):
-4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562
14.8126
k = 0.3617-0.6175 0.4394 ( 520 PWs) bands (ev):
-5.1973 -1.5128 1.8546 4.0502 5.9460 9.8236 10.1490 12.7571
15.7098
k = 0.3574-0.6200-0.4394 ( 520 PWs) bands (ev):
-5.1973 -1.5128 1.8546 4.0502 5.9460 9.8236 10.1490 12.7571
15.7098
k = 0.3588-0.6191-0.1465 ( 510 PWs) bands (ev):
-4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562
14.8126
k = 0.3617-0.3416 0.0502 ( 521 PWs) bands (ev):
-5.2250 -2.3973 2.4898 5.2351 6.4407 10.2393 11.1196 12.0033
14.0433
k = 0.3631-0.3408 0.3432 ( 510 PWs) bands (ev):
-4.6717 -2.2062 2.3728 3.0121 4.6420 9.2656 13.5078 15.1149
15.5051
k = 0.3588-0.3433-0.5357 ( 510 PWs) bands (ev):
-4.4005 -2.7152 1.7325 3.1868 6.4970 9.7753 12.0135 13.7562
14.8126
k = 0.3602-0.3424-0.2427 ( 520 PWs) bands (ev):
-4.8740 -3.2673 4.1653 5.0067 6.3106 9.2342 10.4193 11.6361
16.1379
the Fermi energy is 8.1328 ev
! total energy = -25.48654757 Ry
Harris-Foulkes estimate = -25.48654757 Ry
estimated scf accuracy < 6.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.69355017 Ry
hartree contribution = 1.27336472 Ry
xc contribution = -6.33967576 Ry
ewald contribution = -27.11378670 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.04624038 -0.02686857 -0.01904509
atom 2 type 1 force = 0.04624038 0.02686857 0.01904509
Total force = 0.080285 Total SCF correction = 0.000004
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 35.32
0.00033049 0.00010557 0.00007483 48.62 15.53 11.01
0.00010557 0.00021015 0.00004348 15.53 30.91 6.40
0.00007483 0.00004348 0.00017963 11.01 6.40 26.42
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -25.4401221801 Ry
enthalpy new = -25.4865475678 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0913060135 bohr
new conv_thr = 0.0000000462 Ry
new unit-cell volume = 282.73636 a.u.^3 ( 41.89720 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.045376594 -0.003520943 -0.002495805
0.514585070 0.909959438 -0.002495489
0.514584993 0.299007418 0.859434314
ATOMIC_POSITIONS (crystal)
As 0.277418037 0.277418141 0.277418125
As -0.277418037 -0.277418141 -0.277418125
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1199268 0.0696852 0.0493942), wk = 0.0625000
k( 2) = ( 0.1206213 0.0700887 0.3397270), wk = 0.0625000
k( 3) = ( 0.1185377 0.0688783 -0.5312714), wk = 0.0625000
k( 4) = ( 0.1192322 0.0692818 -0.2409386), wk = 0.0625000
k( 5) = ( 0.1206213 0.3437674 -0.0463780), wk = 0.0625000
k( 6) = ( 0.1213158 0.3441708 0.2439548), wk = 0.0625000
k( 7) = ( 0.1192322 0.3429605 -0.6270436), wk = 0.0625000
k( 8) = ( 0.1199267 0.3433639 -0.3367108), wk = 0.0625000
k( 9) = ( 0.1185378 -0.4784790 0.2409387), wk = 0.0625000
k( 10) = ( 0.1192323 -0.4780756 0.5312715), wk = 0.0625000
k( 11) = ( 0.1171488 -0.4792860 -0.3397269), wk = 0.0625000
k( 12) = ( 0.1178433 -0.4788825 -0.0493941), wk = 0.0625000
k( 13) = ( 0.1192323 -0.2043969 0.1451665), wk = 0.0625000
k( 14) = ( 0.1199268 -0.2039934 0.4354993), wk = 0.0625000
k( 15) = ( 0.1178432 -0.2052038 -0.4354991), wk = 0.0625000
k( 16) = ( 0.1185378 -0.2048004 -0.1451663), wk = 0.0625000
k( 17) = ( 0.3583913 -0.0654299 -0.0463779), wk = 0.0625000
k( 18) = ( 0.3590858 -0.0650264 0.2439549), wk = 0.0625000
k( 19) = ( 0.3570023 -0.0662368 -0.6270435), wk = 0.0625000
k( 20) = ( 0.3576968 -0.0658334 -0.3367107), wk = 0.0625000
k( 21) = ( 0.3590858 0.2086522 -0.1421502), wk = 0.0625000
k( 22) = ( 0.3597803 0.2090557 0.1481826), wk = 0.0625000
k( 23) = ( 0.3576967 0.2078453 -0.7228158), wk = 0.0625000
k( 24) = ( 0.3583913 0.2082488 -0.4324830), wk = 0.0625000
k( 25) = ( 0.3570023 -0.6135942 0.1451666), wk = 0.0625000
k( 26) = ( 0.3576968 -0.6131907 0.4354994), wk = 0.0625000
k( 27) = ( 0.3556133 -0.6144011 -0.4354990), wk = 0.0625000
k( 28) = ( 0.3563078 -0.6139976 -0.1451662), wk = 0.0625000
k( 29) = ( 0.3576968 -0.3395120 0.0493944), wk = 0.0625000
k( 30) = ( 0.3583913 -0.3391086 0.3397272), wk = 0.0625000
k( 31) = ( 0.3563078 -0.3403190 -0.5312712), wk = 0.0625000
k( 32) = ( 0.3570023 -0.3399155 -0.2409384), wk = 0.0625000
extrapolated charge 10.32413, renormalised to 10.00000
total cpu time spent up to now is 9.39 secs
per-process dynamical memory: 5.7 Mb
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 10.54 secs
total energy = -25.49422734 Ry
Harris-Foulkes estimate = -25.67905797 Ry
estimated scf accuracy < 0.00063199 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.32E-06, avg # of iterations = 3.0
total cpu time spent up to now is 11.30 secs
total energy = -25.49507507 Ry
Harris-Foulkes estimate = -25.49521539 Ry
estimated scf accuracy < 0.00033439 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-06, avg # of iterations = 1.0
total cpu time spent up to now is 11.76 secs
total energy = -25.49506648 Ry
Harris-Foulkes estimate = -25.49509270 Ry
estimated scf accuracy < 0.00005700 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.70E-07, avg # of iterations = 1.1
total cpu time spent up to now is 12.23 secs
total energy = -25.49506926 Ry
Harris-Foulkes estimate = -25.49507156 Ry
estimated scf accuracy < 0.00000426 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.26E-08, avg # of iterations = 3.0
total cpu time spent up to now is 12.90 secs
total energy = -25.49507173 Ry
Harris-Foulkes estimate = -25.49507174 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-09, avg # of iterations = 1.0
total cpu time spent up to now is 13.37 secs
total energy = -25.49507166 Ry
Harris-Foulkes estimate = -25.49507173 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-09, avg # of iterations = 1.0
total cpu time spent up to now is 13.83 secs
End of self-consistent calculation
k = 0.1199 0.0697 0.0494 ( 531 PWs) bands (ev):
-7.3120 1.5346 4.9268 4.9268 6.3965 9.2615 10.0277 10.0277
14.0906
k = 0.1206 0.0701 0.3397 ( 522 PWs) bands (ev):
-6.3364 -1.2281 3.9735 4.9819 7.3551 7.9419 8.8711 11.4917
13.4176
k = 0.1185 0.0689-0.5313 ( 520 PWs) bands (ev):
-4.9470 -3.4949 4.1515 4.5881 5.8644 8.8101 9.5949 10.6943
15.7178
k = 0.1192 0.0693-0.2409 ( 525 PWs) bands (ev):
-6.7756 -0.3341 4.1248 5.2251 6.5538 9.2898 9.6077 11.2554
13.3170
k = 0.1206 0.3438-0.0464 ( 522 PWs) bands (ev):
-6.3364 -1.2281 3.9735 4.9819 7.3551 7.9419 8.8711 11.4917
13.4176
k = 0.1213 0.3442 0.2440 ( 519 PWs) bands (ev):
-5.9695 -0.8527 2.6375 3.4341 5.2734 9.3151 11.1840 11.4541
13.5083
k = 0.1192 0.3430-0.6270 ( 510 PWs) bands (ev):
-4.4960 -2.9518 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743
13.9166
k = 0.1199 0.3434-0.3367 ( 521 PWs) bands (ev):
-5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918
13.4035
k = 0.1185-0.4785 0.2409 ( 520 PWs) bands (ev):
-4.9470 -3.4949 4.1515 4.5881 5.8644 8.8101 9.5949 10.6943
15.7178
k = 0.1192-0.4781 0.5313 ( 510 PWs) bands (ev):
-4.4960 -2.9518 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743
13.9166
k = 0.1171-0.4793-0.3397 ( 510 PWs) bands (ev):
-4.7993 -2.3500 1.8768 2.9433 4.1365 9.2129 12.7072 14.1850
14.5602
k = 0.1178-0.4789-0.0494 ( 521 PWs) bands (ev):
-5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918
13.4035
k = 0.1192-0.2044 0.1452 ( 525 PWs) bands (ev):
-6.7756 -0.3341 4.1248 5.2251 6.5538 9.2898 9.6077 11.2554
13.3170
k = 0.1199-0.2040 0.4355 ( 521 PWs) bands (ev):
-5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918
13.4035
k = 0.1178-0.2052-0.4355 ( 521 PWs) bands (ev):
-5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918
13.4035
k = 0.1185-0.2048-0.1452 ( 525 PWs) bands (ev):
-6.7756 -0.3341 4.1248 5.2251 6.5538 9.2898 9.6078 11.2554
13.3170
k = 0.3584-0.0654-0.0464 ( 522 PWs) bands (ev):
-6.3364 -1.2281 3.9735 4.9819 7.3551 7.9419 8.8711 11.4917
13.4176
k = 0.3591-0.0650 0.2440 ( 519 PWs) bands (ev):
-5.9695 -0.8527 2.6375 3.4340 5.2734 9.3151 11.1840 11.4541
13.5083
k = 0.3570-0.0662-0.6270 ( 510 PWs) bands (ev):
-4.4960 -2.9519 1.5958 2.8170 5.9886 9.3167 11.7777 13.1743
13.9166
k = 0.3577-0.0658-0.3367 ( 521 PWs) bands (ev):
-5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918
13.4035
k = 0.3591 0.2087-0.1422 ( 519 PWs) bands (ev):
-5.9695 -0.8527 2.6375 3.4340 5.2734 9.3151 11.1840 11.4541
13.5083
k = 0.3598 0.2091 0.1482 ( 522 PWs) bands (ev):
-6.1415 -1.3821 5.0158 5.0158 5.8699 8.0221 8.0221 9.0996
15.2884
k = 0.3577 0.2078-0.7228 ( 520 PWs) bands (ev):
-5.2103 -2.0884 1.7598 3.9968 5.5056 9.4659 9.5758 12.3593
15.0534
k = 0.3584 0.2082-0.4325 ( 510 PWs) bands (ev):
-4.7992 -2.3500 1.8768 2.9432 4.1365 9.2129 12.7072 14.1850
14.5602
k = 0.3570-0.6136 0.1452 ( 510 PWs) bands (ev):
-4.4960 -2.9518 1.5958 2.8170 5.9886 9.3167 11.7777 13.1743
13.9166
k = 0.3577-0.6132 0.4355 ( 520 PWs) bands (ev):
-5.2103 -2.0884 1.7598 3.9968 5.5056 9.4659 9.5758 12.3593
15.0534
k = 0.3556-0.6144-0.4355 ( 520 PWs) bands (ev):
-5.2103 -2.0884 1.7598 3.9968 5.5056 9.4659 9.5758 12.3593
15.0534
k = 0.3563-0.6140-0.1452 ( 510 PWs) bands (ev):
-4.4960 -2.9519 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743
13.9166
k = 0.3577-0.3395 0.0494 ( 521 PWs) bands (ev):
-5.3174 -2.6226 2.4370 4.7075 6.0020 9.4621 10.6163 11.5918
13.4035
k = 0.3584-0.3391 0.3397 ( 510 PWs) bands (ev):
-4.7992 -2.3500 1.8768 2.9432 4.1365 9.2129 12.7072 14.1850
14.5602
k = 0.3563-0.3403-0.5313 ( 510 PWs) bands (ev):
-4.4960 -2.9519 1.5958 2.8170 5.9886 9.3167 11.7778 13.1743
13.9166
k = 0.3570-0.3399-0.2409 ( 520 PWs) bands (ev):
-4.9470 -3.4949 4.1515 4.5881 5.8644 8.8101 9.5949 10.6943
15.7178
the Fermi energy is 7.8862 ev
! total energy = -25.49507167 Ry
Harris-Foulkes estimate = -25.49507167 Ry
estimated scf accuracy < 4.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.44004222 Ry
hartree contribution = 1.27027594 Ry
xc contribution = -6.28728564 Ry
ewald contribution = -26.91813856 Ry
smearing contrib. (-TS) = 0.00003437 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.01838108 -0.01068067 -0.00757067
atom 2 type 1 force = 0.01838108 0.01068067 0.00757067
Total force = 0.031914 Total SCF correction = 0.000037
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -12.12
0.00004415 0.00014779 0.00010476 6.49 21.74 15.41
0.00014779 -0.00012432 0.00006087 21.74 -18.29 8.95
0.00010476 0.00006087 -0.00016705 15.41 8.95 -24.57
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -25.4865475678 Ry
enthalpy new = -25.4950716705 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0616000937 bohr
new conv_thr = 0.0000000184 Ry
new unit-cell volume = 283.67505 a.u.^3 ( 42.03631 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.051831532 0.002668113 0.001891141
0.523158405 0.912502787 0.001891418
0.523158348 0.303989058 0.860381276
ATOMIC_POSITIONS (crystal)
As 0.273968016 0.273968105 0.273968080
As -0.273968016 -0.273968105 -0.273968080
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1185777 0.0689014 0.0488386), wk = 0.0625000
k( 2) = ( 0.1180553 0.0685977 0.3398324), wk = 0.0625000
k( 3) = ( 0.1196226 0.0695087 -0.5331490), wk = 0.0625000
k( 4) = ( 0.1191002 0.0692050 -0.2421552), wk = 0.0625000
k( 5) = ( 0.1180553 0.3433730 -0.0478198), wk = 0.0625000
k( 6) = ( 0.1175329 0.3430694 0.2431740), wk = 0.0625000
k( 7) = ( 0.1191001 0.3439803 -0.6298074), wk = 0.0625000
k( 8) = ( 0.1185777 0.3436767 -0.3388136), wk = 0.0625000
k( 9) = ( 0.1196226 -0.4800419 0.2421553), wk = 0.0625000
k( 10) = ( 0.1191002 -0.4803456 0.5331491), wk = 0.0625000
k( 11) = ( 0.1206675 -0.4794346 -0.3398323), wk = 0.0625000
k( 12) = ( 0.1201451 -0.4797383 -0.0488385), wk = 0.0625000
k( 13) = ( 0.1191002 -0.2055703 0.1454970), wk = 0.0625000
k( 14) = ( 0.1185778 -0.2058739 0.4364908), wk = 0.0625000
k( 15) = ( 0.1201450 -0.2049630 -0.4364906), wk = 0.0625000
k( 16) = ( 0.1196226 -0.2052666 -0.1454968), wk = 0.0625000
k( 17) = ( 0.3567781 -0.0674639 -0.0478197), wk = 0.0625000
k( 18) = ( 0.3562557 -0.0677676 0.2431741), wk = 0.0625000
k( 19) = ( 0.3578229 -0.0668566 -0.6298073), wk = 0.0625000
k( 20) = ( 0.3573005 -0.0671603 -0.3388135), wk = 0.0625000
k( 21) = ( 0.3562556 0.2070077 -0.1444780), wk = 0.0625000
k( 22) = ( 0.3557332 0.2067041 0.1465158), wk = 0.0625000
k( 23) = ( 0.3573005 0.2076150 -0.7264656), wk = 0.0625000
k( 24) = ( 0.3567781 0.2073114 -0.4354718), wk = 0.0625000
k( 25) = ( 0.3578230 -0.6164072 0.1454971), wk = 0.0625000
k( 26) = ( 0.3573006 -0.6167109 0.4364909), wk = 0.0625000
k( 27) = ( 0.3588678 -0.6157999 -0.4364905), wk = 0.0625000
k( 28) = ( 0.3583454 -0.6161036 -0.1454967), wk = 0.0625000
k( 29) = ( 0.3573005 -0.3419356 0.0488387), wk = 0.0625000
k( 30) = ( 0.3567781 -0.3422392 0.3398325), wk = 0.0625000
k( 31) = ( 0.3583454 -0.3413283 -0.5331489), wk = 0.0625000
k( 32) = ( 0.3578230 -0.3416319 -0.2421551), wk = 0.0625000
extrapolated charge 10.03309, renormalised to 10.00000
total cpu time spent up to now is 14.18 secs
per-process dynamical memory: 5.7 Mb
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 15.21 secs
total energy = -25.49754330 Ry
Harris-Foulkes estimate = -25.51648988 Ry
estimated scf accuracy < 0.00016874 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-06, avg # of iterations = 2.0
total cpu time spent up to now is 15.85 secs
total energy = -25.49757789 Ry
Harris-Foulkes estimate = -25.49757893 Ry
estimated scf accuracy < 0.00000406 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.06E-08, avg # of iterations = 2.3
total cpu time spent up to now is 16.39 secs
total energy = -25.49757886 Ry
Harris-Foulkes estimate = -25.49757879 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-09, avg # of iterations = 1.1
total cpu time spent up to now is 16.86 secs
End of self-consistent calculation
k = 0.1186 0.0689 0.0488 ( 531 PWs) bands (ev):
-7.2670 1.3559 5.0694 5.0694 6.2450 9.3990 10.0422 10.0422
14.0059
k = 0.1181 0.0686 0.3398 ( 522 PWs) bands (ev):
-6.2834 -1.2654 3.8748 5.1902 7.4298 7.8250 8.6357 11.4323
13.3998
k = 0.1196 0.0695-0.5331 ( 520 PWs) bands (ev):
-4.8661 -3.4968 4.3212 4.4601 5.8101 8.8097 9.3169 10.3184
15.5502
k = 0.1191 0.0692-0.2422 ( 525 PWs) bands (ev):
-6.7274 -0.3234 4.2614 5.1071 6.4445 9.0702 9.7237 11.0732
13.1422
k = 0.1181 0.3434-0.0478 ( 522 PWs) bands (ev):
-6.2834 -1.2654 3.8748 5.1902 7.4298 7.8250 8.6357 11.4323
13.3998
k = 0.1175 0.3431 0.2432 ( 519 PWs) bands (ev):
-5.9126 -0.9657 2.6926 3.5653 5.0615 9.5672 11.2146 11.4362
13.2468
k = 0.1191 0.3440-0.6298 ( 510 PWs) bands (ev):
-4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420
13.6456
k = 0.1186 0.3437-0.3388 ( 521 PWs) bands (ev):
-5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125
13.2865
k = 0.1196-0.4800 0.2422 ( 520 PWs) bands (ev):
-4.8661 -3.4968 4.3212 4.4601 5.8101 8.8097 9.3169 10.3184
15.5502
k = 0.1191-0.4803 0.5331 ( 510 PWs) bands (ev):
-4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420
13.6456
k = 0.1207-0.4794-0.3398 ( 510 PWs) bands (ev):
-4.7497 -2.2757 1.7064 3.0709 3.9660 9.3822 12.5107 13.8624
14.3743
k = 0.1201-0.4797-0.0488 ( 521 PWs) bands (ev):
-5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125
13.2865
k = 0.1191-0.2056 0.1455 ( 525 PWs) bands (ev):
-6.7274 -0.3234 4.2614 5.1071 6.4445 9.0702 9.7237 11.0732
13.1422
k = 0.1186-0.2059 0.4365 ( 521 PWs) bands (ev):
-5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125
13.2865
k = 0.1201-0.2050-0.4365 ( 521 PWs) bands (ev):
-5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125
13.2865
k = 0.1196-0.2053-0.1455 ( 525 PWs) bands (ev):
-6.7274 -0.3234 4.2614 5.1071 6.4445 9.0702 9.7237 11.0732
13.1422
k = 0.3568-0.0675-0.0478 ( 522 PWs) bands (ev):
-6.2834 -1.2654 3.8748 5.1902 7.4298 7.8250 8.6357 11.4323
13.3998
k = 0.3563-0.0678 0.2432 ( 519 PWs) bands (ev):
-5.9126 -0.9657 2.6926 3.5653 5.0615 9.5672 11.2146 11.4362
13.2468
k = 0.3578-0.0669-0.6298 ( 510 PWs) bands (ev):
-4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420
13.6456
k = 0.3573-0.0672-0.3388 ( 521 PWs) bands (ev):
-5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125
13.2865
k = 0.3563 0.2070-0.1445 ( 519 PWs) bands (ev):
-5.9126 -0.9657 2.6926 3.5653 5.0615 9.5672 11.2146 11.4362
13.2468
k = 0.3557 0.2067 0.1465 ( 522 PWs) bands (ev):
-6.0672 -1.6674 5.2136 5.2136 6.1482 7.9713 7.9713 8.9702
15.2676
k = 0.3573 0.2076-0.7265 ( 520 PWs) bands (ev):
-5.1078 -2.2966 1.8303 4.1506 5.4571 9.4947 9.5940 12.4409
14.8893
k = 0.3568 0.2073-0.4355 ( 510 PWs) bands (ev):
-4.7497 -2.2757 1.7064 3.0709 3.9660 9.3822 12.5107 13.8624
14.3743
k = 0.3578-0.6164 0.1455 ( 510 PWs) bands (ev):
-4.4242 -2.9374 1.6187 2.7135 5.8803 9.3073 11.8964 13.1420
13.6456
k = 0.3573-0.6167 0.4365 ( 520 PWs) bands (ev):
-5.1078 -2.2966 1.8303 4.1506 5.4571 9.4947 9.5940 12.4409
14.8893
k = 0.3589-0.6158-0.4365 ( 520 PWs) bands (ev):
-5.1078 -2.2966 1.8303 4.1506 5.4571 9.4947 9.5940 12.4409
14.8893
k = 0.3583-0.6161-0.1455 ( 510 PWs) bands (ev):
-4.4242 -2.9374 1.6187 2.7135 5.8803 9.3074 11.8964 13.1420
13.6456
k = 0.3573-0.3419 0.0488 ( 521 PWs) bands (ev):
-5.2612 -2.5866 2.5311 4.5433 5.9090 9.1738 10.5946 11.6125
13.2865
k = 0.3568-0.3422 0.3398 ( 510 PWs) bands (ev):
-4.7497 -2.2757 1.7064 3.0709 3.9660 9.3822 12.5107 13.8624
14.3743
k = 0.3583-0.3413-0.5331 ( 510 PWs) bands (ev):
-4.4242 -2.9374 1.6187 2.7135 5.8803 9.3074 11.8964 13.1420
13.6456
k = 0.3578-0.3416-0.2422 ( 520 PWs) bands (ev):
-4.8661 -3.4968 4.3212 4.4601 5.8101 8.8098 9.3169 10.3184
15.5502
the Fermi energy is 7.7678 ev
! total energy = -25.49757888 Ry
Harris-Foulkes estimate = -25.49757888 Ry
estimated scf accuracy < 4.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.47652864 Ry
hartree contribution = 1.24412503 Ry
xc contribution = -6.27585032 Ry
ewald contribution = -26.94240955 Ry
smearing contrib. (-TS) = 0.00002732 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00301101 -0.00174968 -0.00124018
atom 2 type 1 force = 0.00301101 0.00174968 0.00124018
Total force = 0.005228 Total SCF correction = 0.000049
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -24.62
-0.00006848 0.00011545 0.00008183 -10.07 16.98 12.04
0.00011545 -0.00020008 0.00004755 16.98 -29.43 6.99
0.00008183 0.00004755 -0.00023346 12.04 6.99 -34.34
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -25.4950716705 Ry
enthalpy new = -25.4975788764 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0331156891 bohr
new conv_thr = 0.0000000030 Ry
new unit-cell volume = 280.14009 a.u.^3 ( 41.51248 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.052821713 0.008877209 0.006292278
0.529043139 0.910288488 0.006292512
0.529043092 0.307408443 0.856834348
ATOMIC_POSITIONS (crystal)
As 0.272134189 0.272134247 0.272134227
As -0.272134189 -0.272134247 -0.272134227
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1178610 0.0684849 0.0485434), wk = 0.0625000
k( 2) = ( 0.1161171 0.0674715 0.3417554), wk = 0.0625000
k( 3) = ( 0.1213487 0.0705116 -0.5378806), wk = 0.0625000
k( 4) = ( 0.1196048 0.0694983 -0.2446686), wk = 0.0625000
k( 5) = ( 0.1161171 0.3448145 -0.0495193), wk = 0.0625000
k( 6) = ( 0.1143732 0.3438011 0.2436927), wk = 0.0625000
k( 7) = ( 0.1196048 0.3468412 -0.6359433), wk = 0.0625000
k( 8) = ( 0.1178610 0.3458278 -0.3427313), wk = 0.0625000
k( 9) = ( 0.1213487 -0.4841743 0.2446687), wk = 0.0625000
k( 10) = ( 0.1196049 -0.4851877 0.5378807), wk = 0.0625000
k( 11) = ( 0.1248365 -0.4821476 -0.3417553), wk = 0.0625000
k( 12) = ( 0.1230926 -0.4831609 -0.0485433), wk = 0.0625000
k( 13) = ( 0.1196049 -0.2078447 0.1466060), wk = 0.0625000
k( 14) = ( 0.1178610 -0.2088581 0.4398180), wk = 0.0625000
k( 15) = ( 0.1230926 -0.2058180 -0.4398179), wk = 0.0625000
k( 16) = ( 0.1213487 -0.2068313 -0.1466059), wk = 0.0625000
k( 17) = ( 0.3570707 -0.0698616 -0.0495192), wk = 0.0625000
k( 18) = ( 0.3553268 -0.0708750 0.2436928), wk = 0.0625000
k( 19) = ( 0.3605584 -0.0678348 -0.6359431), wk = 0.0625000
k( 20) = ( 0.3588145 -0.0688482 -0.3427312), wk = 0.0625000
k( 21) = ( 0.3553268 0.2064680 -0.1475818), wk = 0.0625000
k( 22) = ( 0.3535829 0.2054546 0.1456301), wk = 0.0625000
k( 23) = ( 0.3588145 0.2084948 -0.7340058), wk = 0.0625000
k( 24) = ( 0.3570707 0.2074814 -0.4407938), wk = 0.0625000
k( 25) = ( 0.3605584 -0.6225208 0.1466062), wk = 0.0625000
k( 26) = ( 0.3588146 -0.6235341 0.4398181), wk = 0.0625000
k( 27) = ( 0.3640462 -0.6204940 -0.4398178), wk = 0.0625000
k( 28) = ( 0.3623023 -0.6215074 -0.1466058), wk = 0.0625000
k( 29) = ( 0.3588146 -0.3461912 0.0485435), wk = 0.0625000
k( 30) = ( 0.3570707 -0.3472046 0.3417555), wk = 0.0625000
k( 31) = ( 0.3623023 -0.3441644 -0.5378805), wk = 0.0625000
k( 32) = ( 0.3605584 -0.3451778 -0.2446685), wk = 0.0625000
extrapolated charge 9.87382, renormalised to 10.00000
total cpu time spent up to now is 17.21 secs
per-process dynamical memory: 5.7 Mb
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 18.19 secs
total energy = -25.49862565 Ry
Harris-Foulkes estimate = -25.42597387 Ry
estimated scf accuracy < 0.00015851 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-06, avg # of iterations = 2.6
total cpu time spent up to now is 18.88 secs
total energy = -25.49878641 Ry
Harris-Foulkes estimate = -25.49882596 Ry
estimated scf accuracy < 0.00008862 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.86E-07, avg # of iterations = 1.0
total cpu time spent up to now is 19.34 secs
total energy = -25.49878772 Ry
Harris-Foulkes estimate = -25.49879331 Ry
estimated scf accuracy < 0.00001120 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-07, avg # of iterations = 1.5
total cpu time spent up to now is 19.82 secs
total energy = -25.49878892 Ry
Harris-Foulkes estimate = -25.49878909 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.20E-09, avg # of iterations = 3.0
total cpu time spent up to now is 20.63 secs
total energy = -25.49878930 Ry
Harris-Foulkes estimate = -25.49878932 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.38E-10, avg # of iterations = 1.0
total cpu time spent up to now is 21.10 secs
total energy = -25.49878928 Ry
Harris-Foulkes estimate = -25.49878930 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-10, avg # of iterations = 2.0
total cpu time spent up to now is 21.63 secs
End of self-consistent calculation
k = 0.1179 0.0685 0.0485 ( 531 PWs) bands (ev):
-7.1845 1.4873 5.3251 5.3251 6.3242 9.7024 10.2552 10.2552
14.1776
k = 0.1161 0.0675 0.3418 ( 522 PWs) bands (ev):
-6.1823 -1.1122 3.9207 5.4626 7.6927 7.9892 8.7143 11.6002
13.6197
k = 0.1213 0.0705-0.5379 ( 520 PWs) bands (ev):
-4.7169 -3.3743 4.4998 4.5557 5.9650 9.0263 9.3686 10.2887
15.5607
k = 0.1196 0.0695-0.2447 ( 525 PWs) bands (ev):
-6.6311 -0.1157 4.4916 5.1751 6.5460 9.1470 9.9918 11.1884
13.2158
k = 0.1161 0.3448-0.0495 ( 522 PWs) bands (ev):
-6.1823 -1.1122 3.9207 5.4626 7.6927 7.9892 8.7143 11.6002
13.6197
k = 0.1144 0.3438 0.2437 ( 519 PWs) bands (ev):
-5.8059 -0.8538 2.8385 3.7896 5.1025 9.9055 11.5100 11.6739
13.3598
k = 0.1196 0.3468-0.6359 ( 510 PWs) bands (ev):
-4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889
13.7346
k = 0.1179 0.3458-0.3427 ( 521 PWs) bands (ev):
-5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664
13.4361
k = 0.1213-0.4842 0.2447 ( 520 PWs) bands (ev):
-4.7169 -3.3743 4.4998 4.5557 5.9650 9.0263 9.3686 10.2887
15.5607
k = 0.1196-0.4852 0.5379 ( 510 PWs) bands (ev):
-4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889
13.7346
k = 0.1248-0.4821-0.3418 ( 510 PWs) bands (ev):
-4.6130 -2.0913 1.7231 3.2812 3.9966 9.6206 12.6511 13.9390
14.5677
k = 0.1231-0.4832-0.0485 ( 521 PWs) bands (ev):
-5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664
13.4361
k = 0.1196-0.2078 0.1466 ( 525 PWs) bands (ev):
-6.6311 -0.1157 4.4916 5.1751 6.5460 9.1470 9.9918 11.1884
13.2158
k = 0.1179-0.2089 0.4398 ( 521 PWs) bands (ev):
-5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664
13.4361
k = 0.1231-0.2058-0.4398 ( 521 PWs) bands (ev):
-5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664
13.4361
k = 0.1213-0.2068-0.1466 ( 525 PWs) bands (ev):
-6.6311 -0.1157 4.4916 5.1751 6.5460 9.1470 9.9918 11.1884
13.2158
k = 0.3571-0.0699-0.0495 ( 522 PWs) bands (ev):
-6.1823 -1.1122 3.9207 5.4626 7.6927 7.9892 8.7143 11.6002
13.6197
k = 0.3553-0.0709 0.2437 ( 519 PWs) bands (ev):
-5.8059 -0.8538 2.8385 3.7896 5.1025 9.9055 11.5100 11.6739
13.3598
k = 0.3606-0.0678-0.6359 ( 510 PWs) bands (ev):
-4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889
13.7346
k = 0.3588-0.0688-0.3427 ( 521 PWs) bands (ev):
-5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664
13.4361
k = 0.3553 0.2065-0.1476 ( 519 PWs) bands (ev):
-5.8059 -0.8538 2.8385 3.7896 5.1025 9.9055 11.5100 11.6739
13.3598
k = 0.3536 0.2055 0.1456 ( 522 PWs) bands (ev):
-5.9628 -1.6927 5.4998 5.4998 6.5537 8.1499 8.1499 9.1754
15.4584
k = 0.3588 0.2085-0.7340 ( 520 PWs) bands (ev):
-4.9682 -2.2713 1.9737 4.3868 5.6241 9.6843 9.9439 12.7656
14.9901
k = 0.3571 0.2075-0.4408 ( 510 PWs) bands (ev):
-4.6130 -2.0913 1.7231 3.2812 3.9966 9.6206 12.6511 13.9390
14.5677
k = 0.3606-0.6225 0.1466 ( 510 PWs) bands (ev):
-4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889
13.7346
k = 0.3588-0.6235 0.4398 ( 520 PWs) bands (ev):
-4.9682 -2.2713 1.9737 4.3868 5.6241 9.6843 9.9439 12.7656
14.9901
k = 0.3640-0.6205-0.4398 ( 520 PWs) bands (ev):
-4.9682 -2.2713 1.9737 4.3868 5.6241 9.6843 9.9439 12.7656
14.9901
k = 0.3623-0.6215-0.1466 ( 510 PWs) bands (ev):
-4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889
13.7346
k = 0.3588-0.3462 0.0485 ( 521 PWs) bands (ev):
-5.1339 -2.4150 2.6851 4.5954 5.9988 9.1932 10.8198 11.8664
13.4361
k = 0.3571-0.3472 0.3418 ( 510 PWs) bands (ev):
-4.6130 -2.0913 1.7231 3.2812 3.9966 9.6206 12.6511 13.9390
14.5677
k = 0.3623-0.3442-0.5379 ( 510 PWs) bands (ev):
-4.2761 -2.7851 1.7259 2.7576 5.9903 9.5341 12.1761 13.3889
13.7346
k = 0.3606-0.3452-0.2447 ( 520 PWs) bands (ev):
-4.7169 -3.3743 4.4998 4.5557 5.9650 9.0263 9.3686 10.2887
15.5607
the Fermi energy is 7.7500 ev
! total energy = -25.49878929 Ry
Harris-Foulkes estimate = -25.49878929 Ry
estimated scf accuracy < 1.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.65612461 Ry
hartree contribution = 1.21084651 Ry
xc contribution = -6.28746123 Ry
ewald contribution = -27.07832637 Ry
smearing contrib. (-TS) = 0.00002719 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00313406 0.00182112 0.00129082
atom 2 type 1 force = -0.00313406 -0.00182112 -0.00129082
Total force = 0.005442 Total SCF correction = 0.000012
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -19.40
-0.00007443 0.00006712 0.00004758 -10.95 9.87 7.00
0.00006712 -0.00015095 0.00002765 9.87 -22.20 4.07
0.00004758 0.00002765 -0.00017035 7.00 4.07 -25.06
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -25.4975788764 Ry
enthalpy new = -25.4987892872 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0351136336 bohr
new conv_thr = 0.0000000031 Ry
new unit-cell volume = 274.74877 a.u.^3 ( 40.71357 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.050970095 0.014485947 0.010267843
0.532999101 0.905902539 0.010268099
0.532999041 0.309707136 0.851379258
ATOMIC_POSITIONS (crystal)
As 0.271450006 0.271450067 0.271450040
As -0.271450006 -0.271450067 -0.271450040
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1175236 0.0682888 0.0484044), wk = 0.0625000
k( 2) = ( 0.1146542 0.0666215 0.3444484), wk = 0.0625000
k( 3) = ( 0.1232622 0.0716235 -0.5436836), wk = 0.0625000
k( 4) = ( 0.1203929 0.0699562 -0.2476396), wk = 0.0625000
k( 5) = ( 0.1146542 0.3470741 -0.0512133), wk = 0.0625000
k( 6) = ( 0.1117849 0.3454067 0.2448308), wk = 0.0625000
k( 7) = ( 0.1203929 0.3504088 -0.6433013), wk = 0.0625000
k( 8) = ( 0.1175235 0.3487414 -0.3472573), wk = 0.0625000
k( 9) = ( 0.1232623 -0.4892816 0.2476397), wk = 0.0625000
k( 10) = ( 0.1203930 -0.4909490 0.5436838), wk = 0.0625000
k( 11) = ( 0.1290010 -0.4859469 -0.3444483), wk = 0.0625000
k( 12) = ( 0.1261316 -0.4876143 -0.0484043), wk = 0.0625000
k( 13) = ( 0.1203929 -0.2104964 0.1480221), wk = 0.0625000
k( 14) = ( 0.1175236 -0.2121638 0.4440661), wk = 0.0625000
k( 15) = ( 0.1261316 -0.2071617 -0.4440660), wk = 0.0625000
k( 16) = ( 0.1232623 -0.2088291 -0.1480220), wk = 0.0625000
k( 17) = ( 0.3583094 -0.0722514 -0.0512131), wk = 0.0625000
k( 18) = ( 0.3554401 -0.0739188 0.2448309), wk = 0.0625000
k( 19) = ( 0.3640481 -0.0689167 -0.6433012), wk = 0.0625000
k( 20) = ( 0.3611787 -0.0705841 -0.3472572), wk = 0.0625000
k( 21) = ( 0.3554401 0.2065338 -0.1508308), wk = 0.0625000
k( 22) = ( 0.3525707 0.2048665 0.1452132), wk = 0.0625000
k( 23) = ( 0.3611787 0.2098685 -0.7429188), wk = 0.0625000
k( 24) = ( 0.3583094 0.2082012 -0.4468748), wk = 0.0625000
k( 25) = ( 0.3640481 -0.6298219 0.1480222), wk = 0.0625000
k( 26) = ( 0.3611788 -0.6314892 0.4440662), wk = 0.0625000
k( 27) = ( 0.3697868 -0.6264872 -0.4440659), wk = 0.0625000
k( 28) = ( 0.3669175 -0.6281545 -0.1480218), wk = 0.0625000
k( 29) = ( 0.3611788 -0.3510366 0.0484045), wk = 0.0625000
k( 30) = ( 0.3583094 -0.3527040 0.3444486), wk = 0.0625000
k( 31) = ( 0.3669174 -0.3477019 -0.5436835), wk = 0.0625000
k( 32) = ( 0.3640481 -0.3493693 -0.2476395), wk = 0.0625000
extrapolated charge 9.80378, renormalised to 10.00000
total cpu time spent up to now is 21.98 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.1
total cpu time spent up to now is 22.91 secs
total energy = -25.49910937 Ry
Harris-Foulkes estimate = -25.38442347 Ry
estimated scf accuracy < 0.00021208 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.12E-06, avg # of iterations = 3.0
total cpu time spent up to now is 23.66 secs
total energy = -25.49942017 Ry
Harris-Foulkes estimate = -25.49949037 Ry
estimated scf accuracy < 0.00016670 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 1.0
total cpu time spent up to now is 24.12 secs
total energy = -25.49942393 Ry
Harris-Foulkes estimate = -25.49943205 Ry
estimated scf accuracy < 0.00002550 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-07, avg # of iterations = 1.0
total cpu time spent up to now is 24.59 secs
total energy = -25.49942040 Ry
Harris-Foulkes estimate = -25.49942498 Ry
estimated scf accuracy < 0.00000830 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.30E-08, avg # of iterations = 2.3
total cpu time spent up to now is 25.15 secs
total energy = -25.49942231 Ry
Harris-Foulkes estimate = -25.49942231 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.90E-10, avg # of iterations = 2.0
total cpu time spent up to now is 25.70 secs
total energy = -25.49942230 Ry
Harris-Foulkes estimate = -25.49942232 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.24E-10, avg # of iterations = 2.0
total cpu time spent up to now is 26.24 secs
total energy = -25.49942230 Ry
Harris-Foulkes estimate = -25.49942231 Ry
estimated scf accuracy < 9.8E-09 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.76E-11, avg # of iterations = 2.0
total cpu time spent up to now is 26.75 secs
End of self-consistent calculation
k = 0.1175 0.0683 0.0484 ( 531 PWs) bands (ev):
-7.0921 1.7616 5.6182 5.6182 6.5333 10.0436 10.5567 10.5567
14.4701
k = 0.1147 0.0666 0.3444 ( 522 PWs) bands (ev):
-6.0680 -0.8690 4.0319 5.7338 8.0304 8.2905 8.9660 11.8879
13.9301
k = 0.1233 0.0716-0.5437 ( 520 PWs) bands (ev):
-4.5481 -3.1962 4.6206 4.7977 6.2201 9.3338 9.5963 10.4379
15.6904
k = 0.1204 0.0700-0.2476 ( 525 PWs) bands (ev):
-6.5200 0.1785 4.7498 5.3342 6.7390 9.3876 10.2942 11.4537
13.4338
k = 0.1147 0.3471-0.0512 ( 522 PWs) bands (ev):
-6.0680 -0.8690 4.0319 5.7338 8.0304 8.2905 8.9660 11.8879
13.9301
k = 0.1118 0.3454 0.2448 ( 519 PWs) bands (ev):
-5.6872 -0.6310 3.0083 4.0441 5.2856 10.2385 11.9301 12.0293
13.6756
k = 0.1204 0.3504-0.6433 ( 510 PWs) bands (ev):
-4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434
14.0092
k = 0.1175 0.3487-0.3473 ( 521 PWs) bands (ev):
-4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169
13.7050
k = 0.1233-0.4893 0.2476 ( 520 PWs) bands (ev):
-4.5481 -3.1962 4.6206 4.7977 6.2201 9.3338 9.5963 10.4379
15.6904
k = 0.1204-0.4909 0.5437 ( 510 PWs) bands (ev):
-4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434
14.0092
k = 0.1290-0.4859-0.3444 ( 510 PWs) bands (ev):
-4.4446 -1.8694 1.8392 3.5168 4.1338 9.8590 12.9557 14.2383
14.9323
k = 0.1261-0.4876-0.0484 ( 521 PWs) bands (ev):
-4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169
13.7050
k = 0.1204-0.2105 0.1480 ( 525 PWs) bands (ev):
-6.5199 0.1785 4.7498 5.3342 6.7390 9.3876 10.2942 11.4537
13.4338
k = 0.1175-0.2122 0.4441 ( 521 PWs) bands (ev):
-4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169
13.7050
k = 0.1261-0.2072-0.4441 ( 521 PWs) bands (ev):
-4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169
13.7050
k = 0.1233-0.2088-0.1480 ( 525 PWs) bands (ev):
-6.5200 0.1785 4.7498 5.3342 6.7390 9.3876 10.2942 11.4537
13.4338
k = 0.3583-0.0723-0.0512 ( 522 PWs) bands (ev):
-6.0680 -0.8690 4.0319 5.7338 8.0304 8.2905 8.9660 11.8879
13.9301
k = 0.3554-0.0739 0.2448 ( 519 PWs) bands (ev):
-5.6872 -0.6310 3.0083 4.0441 5.2856 10.2385 11.9301 12.0293
13.6756
k = 0.3640-0.0689-0.6433 ( 510 PWs) bands (ev):
-4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434
14.0092
k = 0.3612-0.0706-0.3473 ( 521 PWs) bands (ev):
-4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169
13.7050
k = 0.3554 0.2065-0.1508 ( 519 PWs) bands (ev):
-5.6872 -0.6310 3.0083 4.0441 5.2856 10.2385 11.9301 12.0293
13.6756
k = 0.3526 0.2049 0.1452 ( 522 PWs) bands (ev):
-5.8605 -1.5782 5.8044 5.8044 6.9954 8.4418 8.4418 9.5457
15.7405
k = 0.3612 0.2099-0.7429 ( 520 PWs) bands (ev):
-4.8347 -2.1154 2.1401 4.6444 5.8983 10.0063 10.3773 13.1895
15.2226
k = 0.3583 0.2082-0.4469 ( 510 PWs) bands (ev):
-4.4446 -1.8694 1.8392 3.5168 4.1338 9.8590 12.9557 14.2383
14.9323
k = 0.3640-0.6298 0.1480 ( 510 PWs) bands (ev):
-4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434
14.0092
k = 0.3612-0.6315 0.4441 ( 520 PWs) bands (ev):
-4.8347 -2.1154 2.1401 4.6444 5.8983 10.0063 10.3773 13.1895
15.2226
k = 0.3698-0.6265-0.4441 ( 520 PWs) bands (ev):
-4.8347 -2.1154 2.1401 4.6444 5.8983 10.0063 10.3773 13.1895
15.2226
k = 0.3669-0.6282-0.1480 ( 510 PWs) bands (ev):
-4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434
14.0092
k = 0.3612-0.3510 0.0484 ( 521 PWs) bands (ev):
-4.9821 -2.1873 2.8525 4.7619 6.1660 9.3817 11.1610 12.2169
13.7050
k = 0.3583-0.3527 0.3444 ( 510 PWs) bands (ev):
-4.4446 -1.8694 1.8392 3.5168 4.1338 9.8590 12.9557 14.2383
14.9323
k = 0.3669-0.3477-0.5437 ( 510 PWs) bands (ev):
-4.1066 -2.5699 1.8705 2.8723 6.2020 9.8757 12.5125 13.7434
14.0092
k = 0.3640-0.3494-0.2476 ( 520 PWs) bands (ev):
-4.5481 -3.1962 4.6206 4.7977 6.2201 9.3338 9.5963 10.4379
15.6904
the Fermi energy is 8.0877 ev
! total energy = -25.49942230 Ry
Harris-Foulkes estimate = -25.49942230 Ry
estimated scf accuracy < 1.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.88810561 Ry
hartree contribution = 1.18012742 Ry
xc contribution = -6.31076038 Ry
ewald contribution = -27.25692253 Ry
smearing contrib. (-TS) = 0.00002757 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00325410 0.00189087 0.00134027
atom 2 type 1 force = -0.00325410 -0.00189087 -0.00134027
Total force = 0.005650 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -4.38
-0.00001357 0.00001892 0.00001341 -2.00 2.78 1.97
0.00001892 -0.00003514 0.00000779 2.78 -5.17 1.15
0.00001341 0.00000779 -0.00004061 1.97 1.15 -5.97
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -25.4987892872 Ry
enthalpy new = -25.4994223041 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0073943511 bohr
new conv_thr = 0.0000000033 Ry
new unit-cell volume = 273.46953 a.u.^3 ( 40.52400 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.050204634 0.015452708 0.010953083
0.533459981 0.904758819 0.010953371
0.533459905 0.309974965 0.850073127
ATOMIC_POSITIONS (crystal)
As 0.271766520 0.271766590 0.271766559
As -0.271766520 -0.271766590 -0.271766559
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1175149 0.0682838 0.0484008), wk = 0.0625000
k( 2) = ( 0.1144470 0.0665011 0.3450685), wk = 0.0625000
k( 3) = ( 0.1236506 0.0718492 -0.5449344), wk = 0.0625000
k( 4) = ( 0.1205828 0.0700665 -0.2482668), wk = 0.0625000
k( 5) = ( 0.1144470 0.3476192 -0.0515322), wk = 0.0625000
k( 6) = ( 0.1113792 0.3458365 0.2451354), wk = 0.0625000
k( 7) = ( 0.1205827 0.3511847 -0.6448675), wk = 0.0625000
k( 8) = ( 0.1175149 0.3494019 -0.3481998), wk = 0.0625000
k( 9) = ( 0.1236507 -0.4903871 0.2482669), wk = 0.0625000
k( 10) = ( 0.1205828 -0.4921698 0.5449346), wk = 0.0625000
k( 11) = ( 0.1297864 -0.4868217 -0.3450683), wk = 0.0625000
k( 12) = ( 0.1267185 -0.4886044 -0.0484007), wk = 0.0625000
k( 13) = ( 0.1205828 -0.2110517 0.1483339), wk = 0.0625000
k( 14) = ( 0.1175149 -0.2128344 0.4450015), wk = 0.0625000
k( 15) = ( 0.1267185 -0.2074862 -0.4450014), wk = 0.0625000
k( 16) = ( 0.1236506 -0.2092689 -0.1483337), wk = 0.0625000
k( 17) = ( 0.3586804 -0.0727014 -0.0515321), wk = 0.0625000
k( 18) = ( 0.3556126 -0.0744841 0.2451356), wk = 0.0625000
k( 19) = ( 0.3648162 -0.0691359 -0.6448673), wk = 0.0625000
k( 20) = ( 0.3617483 -0.0709187 -0.3481997), wk = 0.0625000
k( 21) = ( 0.3556126 0.2066341 -0.1514651), wk = 0.0625000
k( 22) = ( 0.3525447 0.2048513 0.1452025), wk = 0.0625000
k( 23) = ( 0.3617483 0.2101995 -0.7448004), wk = 0.0625000
k( 24) = ( 0.3586804 0.2084168 -0.4481327), wk = 0.0625000
k( 25) = ( 0.3648162 -0.6313723 0.1483340), wk = 0.0625000
k( 26) = ( 0.3617484 -0.6331550 0.4450016), wk = 0.0625000
k( 27) = ( 0.3709519 -0.6278068 -0.4450012), wk = 0.0625000
k( 28) = ( 0.3678841 -0.6295895 -0.1483336), wk = 0.0625000
k( 29) = ( 0.3617483 -0.3520368 0.0484010), wk = 0.0625000
k( 30) = ( 0.3586805 -0.3538195 0.3450686), wk = 0.0625000
k( 31) = ( 0.3678841 -0.3484714 -0.5449343), wk = 0.0625000
k( 32) = ( 0.3648162 -0.3502541 -0.2482667), wk = 0.0625000
extrapolated charge 9.95322, renormalised to 10.00000
total cpu time spent up to now is 27.10 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 27.88 secs
total energy = -25.49946757 Ry
Harris-Foulkes estimate = -25.47197713 Ry
estimated scf accuracy < 0.00001273 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-07, avg # of iterations = 3.0
total cpu time spent up to now is 28.54 secs
total energy = -25.49948426 Ry
Harris-Foulkes estimate = -25.49948744 Ry
estimated scf accuracy < 0.00000729 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.29E-08, avg # of iterations = 1.0
total cpu time spent up to now is 29.00 secs
total energy = -25.49948443 Ry
Harris-Foulkes estimate = -25.49948481 Ry
estimated scf accuracy < 0.00000101 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-08, avg # of iterations = 1.0
total cpu time spent up to now is 29.46 secs
total energy = -25.49948437 Ry
Harris-Foulkes estimate = -25.49948448 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-09, avg # of iterations = 3.0
total cpu time spent up to now is 30.06 secs
End of self-consistent calculation
k = 0.1175 0.0683 0.0484 ( 531 PWs) bands (ev):
-7.0799 1.8431 5.6684 5.6684 6.5993 10.0912 10.6226 10.6226
14.5510
k = 0.1144 0.0665 0.3451 ( 522 PWs) bands (ev):
-6.0523 -0.8075 4.0601 5.7629 8.1035 8.3705 9.0605 11.9678
13.9912
k = 0.1237 0.0718-0.5449 ( 520 PWs) bands (ev):
-4.5224 -3.1560 4.6557 4.8275 6.2871 9.3993 9.6846 10.5071
15.7428
k = 0.1206 0.0701-0.2483 ( 525 PWs) bands (ev):
-6.5029 0.2437 4.7914 5.3825 6.7852 9.4763 10.3360 11.5353
13.5104
k = 0.1144 0.3476-0.0515 ( 522 PWs) bands (ev):
-6.0523 -0.8075 4.0601 5.7629 8.1035 8.3705 9.0605 11.9678
13.9912
k = 0.1114 0.3458 0.2451 ( 519 PWs) bands (ev):
-5.6723 -0.5656 3.0310 4.0882 5.3571 10.2805 12.0280 12.1145
13.7859
k = 0.1206 0.3512-0.6449 ( 510 PWs) bands (ev):
-4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233
14.0978
k = 0.1175 0.3494-0.3482 ( 521 PWs) bands (ev):
-4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863
13.7740
k = 0.1237-0.4904 0.2483 ( 520 PWs) bands (ev):
-4.5224 -3.1560 4.6557 4.8275 6.2871 9.3993 9.6846 10.5071
15.7428
k = 0.1206-0.4922 0.5449 ( 510 PWs) bands (ev):
-4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233
14.0978
k = 0.1298-0.4868-0.3451 ( 510 PWs) bands (ev):
-4.4156 -1.8332 1.8875 3.5562 4.1842 9.8854 13.0473 14.3516
15.0365
k = 0.1267-0.4886-0.0484 ( 521 PWs) bands (ev):
-4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863
13.7740
k = 0.1206-0.2111 0.1483 ( 525 PWs) bands (ev):
-6.5029 0.2437 4.7914 5.3825 6.7852 9.4763 10.3360 11.5353
13.5104
k = 0.1175-0.2128 0.4450 ( 521 PWs) bands (ev):
-4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863
13.7740
k = 0.1267-0.2075-0.4450 ( 521 PWs) bands (ev):
-4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863
13.7740
k = 0.1237-0.2093-0.1483 ( 525 PWs) bands (ev):
-6.5029 0.2437 4.7914 5.3825 6.7852 9.4763 10.3360 11.5353
13.5104
k = 0.3587-0.0727-0.0515 ( 522 PWs) bands (ev):
-6.0523 -0.8075 4.0601 5.7629 8.1035 8.3705 9.0605 11.9678
13.9912
k = 0.3556-0.0745 0.2451 ( 519 PWs) bands (ev):
-5.6723 -0.5656 3.0310 4.0882 5.3571 10.2805 12.0281 12.1145
13.7859
k = 0.3648-0.0691-0.6449 ( 510 PWs) bands (ev):
-4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233
14.0978
k = 0.3617-0.0709-0.3482 ( 521 PWs) bands (ev):
-4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863
13.7740
k = 0.3556 0.2066-0.1515 ( 519 PWs) bands (ev):
-5.6723 -0.5656 3.0310 4.0882 5.3571 10.2805 12.0281 12.1145
13.7859
k = 0.3525 0.2049 0.1452 ( 522 PWs) bands (ev):
-5.8548 -1.5195 5.8493 5.8493 7.0700 8.5207 8.5207 9.6497
15.8048
k = 0.3617 0.2102-0.7448 ( 520 PWs) bands (ev):
-4.8277 -2.0496 2.1663 4.6845 5.9726 10.0951 10.4628 13.2760
15.2955
k = 0.3587 0.2084-0.4481 ( 510 PWs) bands (ev):
-4.4156 -1.8332 1.8875 3.5562 4.1842 9.8854 13.0473 14.3516
15.0365
k = 0.3648-0.6314 0.1483 ( 510 PWs) bands (ev):
-4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233
14.0978
k = 0.3617-0.6332 0.4450 ( 520 PWs) bands (ev):
-4.8277 -2.0496 2.1663 4.6845 5.9726 10.0951 10.4628 13.2760
15.2955
k = 0.3710-0.6278-0.4450 ( 520 PWs) bands (ev):
-4.8277 -2.0496 2.1663 4.6845 5.9726 10.0951 10.4628 13.2760
15.2955
k = 0.3679-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233
14.0978
k = 0.3617-0.3520 0.0484 ( 521 PWs) bands (ev):
-4.9565 -2.1412 2.8750 4.8208 6.2035 9.4621 11.2485 12.2863
13.7740
k = 0.3587-0.3538 0.3451 ( 510 PWs) bands (ev):
-4.4156 -1.8332 1.8875 3.5562 4.1842 9.8854 13.0473 14.3516
15.0365
k = 0.3679-0.3485-0.5449 ( 510 PWs) bands (ev):
-4.0825 -2.5217 1.9009 2.9066 6.2588 9.9647 12.5743 13.8233
14.0978
k = 0.3648-0.3503-0.2483 ( 520 PWs) bands (ev):
-4.5224 -3.1560 4.6557 4.8275 6.2871 9.3993 9.6846 10.5071
15.7428
the Fermi energy is 8.1608 ev
! total energy = -25.49948443 Ry
Harris-Foulkes estimate = -25.49948443 Ry
estimated scf accuracy < 1.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.93001828 Ry
hartree contribution = 1.17889445 Ry
xc contribution = -6.31784123 Ry
ewald contribution = -27.29058333 Ry
smearing contrib. (-TS) = 0.00002740 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00114591 0.00066588 0.00047196
atom 2 type 1 force = -0.00114591 -0.00066588 -0.00047196
Total force = 0.001990 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 1.28
0.00001796 0.00001081 0.00000766 2.64 1.59 1.13
0.00001081 0.00000563 0.00000445 1.59 0.83 0.66
0.00000766 0.00000445 0.00000251 1.13 0.66 0.37
number of scf cycles = 7
number of bfgs steps = 6
enthalpy old = -25.4994223041 Ry
enthalpy new = -25.4994844264 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0034745083 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 273.55719 a.u.^3 ( 40.53699 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.050595244 0.015771263 0.011178864
0.533930160 0.904940450 0.011179188
0.533930069 0.310248199 0.850169722
ATOMIC_POSITIONS (crystal)
As 0.271957199 0.271957279 0.271957240
As -0.271957199 -0.271957279 -0.271957240
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1174411 0.0682409 0.0483704), wk = 0.0625000
k( 2) = ( 0.1143115 0.0664223 0.3450585), wk = 0.0625000
k( 3) = ( 0.1237003 0.0718781 -0.5450057), wk = 0.0625000
k( 4) = ( 0.1205707 0.0700595 -0.2483176), wk = 0.0625000
k( 5) = ( 0.1143114 0.3475837 -0.0516033), wk = 0.0625000
k( 6) = ( 0.1111818 0.3457651 0.2450848), wk = 0.0625000
k( 7) = ( 0.1205706 0.3512210 -0.6449794), wk = 0.0625000
k( 8) = ( 0.1174410 0.3494023 -0.3482913), wk = 0.0625000
k( 9) = ( 0.1237004 -0.4904448 0.2483178), wk = 0.0625000
k( 10) = ( 0.1205708 -0.4922634 0.5450059), wk = 0.0625000
k( 11) = ( 0.1299596 -0.4868076 -0.3450583), wk = 0.0625000
k( 12) = ( 0.1268300 -0.4886262 -0.0483703), wk = 0.0625000
k( 13) = ( 0.1205707 -0.2111020 0.1483441), wk = 0.0625000
k( 14) = ( 0.1174411 -0.2129206 0.4450322), wk = 0.0625000
k( 15) = ( 0.1268299 -0.2074647 -0.4450320), wk = 0.0625000
k( 16) = ( 0.1237003 -0.2092834 -0.1483440), wk = 0.0625000
k( 17) = ( 0.3585825 -0.0728016 -0.0516031), wk = 0.0625000
k( 18) = ( 0.3554529 -0.0746202 0.2450850), wk = 0.0625000
k( 19) = ( 0.3648417 -0.0691644 -0.6449792), wk = 0.0625000
k( 20) = ( 0.3617121 -0.0709830 -0.3482912), wk = 0.0625000
k( 21) = ( 0.3554528 0.2065412 -0.1515768), wk = 0.0625000
k( 22) = ( 0.3523232 0.2047226 0.1451113), wk = 0.0625000
k( 23) = ( 0.3617120 0.2101785 -0.7449529), wk = 0.0625000
k( 24) = ( 0.3585824 0.2083599 -0.4482649), wk = 0.0625000
k( 25) = ( 0.3648418 -0.6314873 0.1483443), wk = 0.0625000
k( 26) = ( 0.3617122 -0.6333059 0.4450323), wk = 0.0625000
k( 27) = ( 0.3711010 -0.6278501 -0.4450319), wk = 0.0625000
k( 28) = ( 0.3679714 -0.6296687 -0.1483438), wk = 0.0625000
k( 29) = ( 0.3617121 -0.3521444 0.0483706), wk = 0.0625000
k( 30) = ( 0.3585825 -0.3539631 0.3450587), wk = 0.0625000
k( 31) = ( 0.3679713 -0.3485072 -0.5450056), wk = 0.0625000
k( 32) = ( 0.3648417 -0.3503258 -0.2483175), wk = 0.0625000
extrapolated charge 10.00320, renormalised to 10.00000
total cpu time spent up to now is 30.41 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.97E-09, avg # of iterations = 2.3
total cpu time spent up to now is 31.55 secs
total energy = -25.49949550 Ry
Harris-Foulkes estimate = -25.50137870 Ry
estimated scf accuracy < 0.00000035 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.53E-09, avg # of iterations = 2.0
total cpu time spent up to now is 32.12 secs
total energy = -25.49949561 Ry
Harris-Foulkes estimate = -25.49949567 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 1.4
total cpu time spent up to now is 32.60 secs
total energy = -25.49949563 Ry
Harris-Foulkes estimate = -25.49949563 Ry
estimated scf accuracy < 5.8E-09 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.75E-11, avg # of iterations = 2.4
total cpu time spent up to now is 33.19 secs
End of self-consistent calculation
k = 0.1174 0.0682 0.0484 ( 531 PWs) bands (ev):
-7.0867 1.8413 5.6606 5.6606 6.5967 10.0724 10.6155 10.6155
14.5562
k = 0.1143 0.0664 0.3451 ( 522 PWs) bands (ev):
-6.0602 -0.8089 4.0518 5.7453 8.1001 8.3681 9.0733 11.9637
13.9839
k = 0.1237 0.0719-0.5450 ( 520 PWs) bands (ev):
-4.5307 -3.1593 4.6488 4.8136 6.2867 9.3898 9.6943 10.5056
15.7351
k = 0.1206 0.0701-0.2483 ( 525 PWs) bands (ev):
-6.5090 0.2383 4.7829 5.3783 6.7763 9.4814 10.3174 11.5351
13.5139
k = 0.1143 0.3476-0.0516 ( 522 PWs) bands (ev):
-6.0602 -0.8089 4.0518 5.7453 8.1001 8.3681 9.0733 11.9637
13.9839
k = 0.1112 0.3458 0.2451 ( 519 PWs) bands (ev):
-5.6821 -0.5663 3.0197 4.0829 5.3652 10.2643 12.0246 12.1113
13.7981
k = 0.1206 0.3512-0.6450 ( 510 PWs) bands (ev):
-4.0937 -2.5253 1.8976 2.9040 6.2553 9.9664 12.5652 13.8135
14.0980
k = 0.1174 0.3494-0.3483 ( 521 PWs) bands (ev):
-4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758
13.7710
k = 0.1237-0.4904 0.2483 ( 520 PWs) bands (ev):
-4.5307 -3.1593 4.6488 4.8136 6.2867 9.3898 9.6943 10.5056
15.7351
k = 0.1206-0.4923 0.5450 ( 510 PWs) bands (ev):
-4.0937 -2.5253 1.8976 2.9040 6.2553 9.9664 12.5652 13.8135
14.0980
k = 0.1300-0.4868-0.3451 ( 510 PWs) bands (ev):
-4.4236 -1.8448 1.8928 3.5502 4.1855 9.8676 13.0466 14.3620
15.0333
k = 0.1268-0.4886-0.0484 ( 521 PWs) bands (ev):
-4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758
13.7710
k = 0.1206-0.2111 0.1483 ( 525 PWs) bands (ev):
-6.5090 0.2383 4.7829 5.3783 6.7763 9.4814 10.3174 11.5351
13.5139
k = 0.1174-0.2129 0.4450 ( 521 PWs) bands (ev):
-4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758
13.7710
k = 0.1268-0.2075-0.4450 ( 521 PWs) bands (ev):
-4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758
13.7710
k = 0.1237-0.2093-0.1483 ( 525 PWs) bands (ev):
-6.5090 0.2383 4.7829 5.3783 6.7763 9.4814 10.3174 11.5351
13.5139
k = 0.3586-0.0728-0.0516 ( 522 PWs) bands (ev):
-6.0602 -0.8089 4.0518 5.7453 8.1001 8.3681 9.0733 11.9637
13.9839
k = 0.3555-0.0746 0.2451 ( 519 PWs) bands (ev):
-5.6821 -0.5663 3.0197 4.0829 5.3652 10.2643 12.0246 12.1113
13.7981
k = 0.3648-0.0692-0.6450 ( 510 PWs) bands (ev):
-4.0937 -2.5253 1.8976 2.9041 6.2553 9.9664 12.5651 13.8135
14.0980
k = 0.3617-0.0710-0.3483 ( 521 PWs) bands (ev):
-4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758
13.7710
k = 0.3555 0.2065-0.1516 ( 519 PWs) bands (ev):
-5.6821 -0.5663 3.0197 4.0829 5.3652 10.2643 12.0246 12.1113
13.7981
k = 0.3523 0.2047 0.1451 ( 522 PWs) bands (ev):
-5.8684 -1.5134 5.8388 5.8388 7.0602 8.5253 8.5253 9.6563
15.7959
k = 0.3617 0.2102-0.7450 ( 520 PWs) bands (ev):
-4.8447 -2.0418 2.1593 4.6760 5.9764 10.0995 10.4550 13.2672
15.2952
k = 0.3586 0.2084-0.4483 ( 510 PWs) bands (ev):
-4.4236 -1.8448 1.8928 3.5502 4.1855 9.8676 13.0466 14.3620
15.0333
k = 0.3648-0.6315 0.1483 ( 510 PWs) bands (ev):
-4.0937 -2.5253 1.8976 2.9040 6.2553 9.9664 12.5651 13.8135
14.0980
k = 0.3617-0.6333 0.4450 ( 520 PWs) bands (ev):
-4.8447 -2.0418 2.1593 4.6760 5.9764 10.0995 10.4550 13.2672
15.2952
k = 0.3711-0.6279-0.4450 ( 520 PWs) bands (ev):
-4.8447 -2.0418 2.1593 4.6760 5.9764 10.0995 10.4550 13.2672
15.2952
k = 0.3680-0.6297-0.1483 ( 510 PWs) bands (ev):
-4.0937 -2.5253 1.8976 2.9041 6.2553 9.9664 12.5652 13.8135
14.0980
k = 0.3617-0.3521 0.0484 ( 521 PWs) bands (ev):
-4.9630 -2.1473 2.8645 4.8244 6.1915 9.4678 11.2455 12.2758
13.7710
k = 0.3586-0.3540 0.3451 ( 510 PWs) bands (ev):
-4.4236 -1.8448 1.8928 3.5502 4.1855 9.8676 13.0466 14.3620
15.0333
k = 0.3680-0.3485-0.5450 ( 510 PWs) bands (ev):
-4.0937 -2.5253 1.8976 2.9041 6.2553 9.9664 12.5652 13.8135
14.0980
k = 0.3648-0.3503-0.2483 ( 520 PWs) bands (ev):
-4.5307 -3.1593 4.6488 4.8137 6.2867 9.3898 9.6943 10.5056
15.7351
the Fermi energy is 8.3108 ev
! total energy = -25.49949563 Ry
Harris-Foulkes estimate = -25.49949563 Ry
estimated scf accuracy < 9.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.91889384 Ry
hartree contribution = 1.18262465 Ry
xc contribution = -6.31817944 Ry
ewald contribution = -27.28286212 Ry
smearing contrib. (-TS) = 0.00002744 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00038212 0.00022196 0.00015737
atom 2 type 1 force = -0.00038212 -0.00022196 -0.00015737
Total force = 0.000663 Total SCF correction = 0.000029
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 1.91
0.00002094 0.00000930 0.00000660 3.08 1.37 0.97
0.00000930 0.00001033 0.00000383 1.37 1.52 0.56
0.00000660 0.00000383 0.00000764 0.97 0.56 1.12
number of scf cycles = 8
number of bfgs steps = 7
enthalpy old = -25.4994844264 Ry
enthalpy new = -25.4994956264 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0038243619 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 273.91448 a.u.^3 ( 40.58994 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.051577746 0.016375644 0.011607286
0.534941752 0.905494783 0.011607550
0.534941683 0.310835960 0.850550889
ATOMIC_POSITIONS (crystal)
As 0.272134401 0.272134458 0.272134428
As -0.272134401 -0.272134458 -0.272134428
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1172747 0.0681442 0.0483019), wk = 0.0625000
k( 2) = ( 0.1140295 0.0662585 0.3449592), wk = 0.0625000
k( 3) = ( 0.1237649 0.0719156 -0.5450126), wk = 0.0625000
k( 4) = ( 0.1205198 0.0700299 -0.2483554), wk = 0.0625000
k( 5) = ( 0.1140295 0.3474357 -0.0517249), wk = 0.0625000
k( 6) = ( 0.1107844 0.3455500 0.2449324), wk = 0.0625000
k( 7) = ( 0.1205198 0.3512072 -0.6450394), wk = 0.0625000
k( 8) = ( 0.1172746 0.3493215 -0.3483822), wk = 0.0625000
k( 9) = ( 0.1237650 -0.4904389 0.2483555), wk = 0.0625000
k( 10) = ( 0.1205199 -0.4923246 0.5450128), wk = 0.0625000
k( 11) = ( 0.1302553 -0.4866675 -0.3449590), wk = 0.0625000
k( 12) = ( 0.1270101 -0.4885532 -0.0483018), wk = 0.0625000
k( 13) = ( 0.1205198 -0.2111474 0.1483287), wk = 0.0625000
k( 14) = ( 0.1172747 -0.2130331 0.4449860), wk = 0.0625000
k( 15) = ( 0.1270101 -0.2073759 -0.4449858), wk = 0.0625000
k( 16) = ( 0.1237650 -0.2092616 -0.1483286), wk = 0.0625000
k( 17) = ( 0.3583143 -0.0729732 -0.0517248), wk = 0.0625000
k( 18) = ( 0.3550692 -0.0748590 0.2449325), wk = 0.0625000
k( 19) = ( 0.3648046 -0.0692018 -0.6450393), wk = 0.0625000
k( 20) = ( 0.3615595 -0.0710875 -0.3483820), wk = 0.0625000
k( 21) = ( 0.3550692 0.2063183 -0.1517516), wk = 0.0625000
k( 22) = ( 0.3518240 0.2044326 0.1449057), wk = 0.0625000
k( 23) = ( 0.3615594 0.2100897 -0.7450661), wk = 0.0625000
k( 24) = ( 0.3583143 0.2082040 -0.4484089), wk = 0.0625000
k( 25) = ( 0.3648046 -0.6315563 0.1483288), wk = 0.0625000
k( 26) = ( 0.3615595 -0.6334421 0.4449861), wk = 0.0625000
k( 27) = ( 0.3712949 -0.6277849 -0.4449857), wk = 0.0625000
k( 28) = ( 0.3680498 -0.6296706 -0.1483284), wk = 0.0625000
k( 29) = ( 0.3615595 -0.3522648 0.0483020), wk = 0.0625000
k( 30) = ( 0.3583144 -0.3541505 0.3449593), wk = 0.0625000
k( 31) = ( 0.3680497 -0.3484934 -0.5450125), wk = 0.0625000
k( 32) = ( 0.3648046 -0.3503791 -0.2483552), wk = 0.0625000
extrapolated charge 10.01304, renormalised to 10.00000
total cpu time spent up to now is 33.54 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.11E-09, avg # of iterations = 1.7
total cpu time spent up to now is 34.65 secs
total energy = -25.49950541 Ry
Harris-Foulkes estimate = -25.50715594 Ry
estimated scf accuracy < 0.00000070 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-09, avg # of iterations = 3.0
total cpu time spent up to now is 35.31 secs
total energy = -25.49950664 Ry
Harris-Foulkes estimate = -25.49950697 Ry
estimated scf accuracy < 0.00000087 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-09, avg # of iterations = 1.0
total cpu time spent up to now is 35.77 secs
total energy = -25.49950659 Ry
Harris-Foulkes estimate = -25.49950668 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-09, avg # of iterations = 1.9
total cpu time spent up to now is 36.28 secs
total energy = -25.49950661 Ry
Harris-Foulkes estimate = -25.49950661 Ry
estimated scf accuracy < 1.3E-09 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-11, avg # of iterations = 3.1
total cpu time spent up to now is 36.94 secs
End of self-consistent calculation
k = 0.1173 0.0681 0.0483 ( 531 PWs) bands (ev):
-7.0987 1.8206 5.6449 5.6449 6.5778 10.0396 10.5943 10.5943
14.5516
k = 0.1140 0.0663 0.3450 ( 522 PWs) bands (ev):
-6.0743 -0.8215 4.0312 5.7182 8.0852 8.3499 9.0745 11.9405
13.9658
k = 0.1238 0.0719-0.5450 ( 520 PWs) bands (ev):
-4.5459 -3.1708 4.6285 4.7912 6.2745 9.3645 9.6902 10.4818
15.7055
k = 0.1205 0.0700-0.2484 ( 525 PWs) bands (ev):
-6.5204 0.2203 4.7669 5.3596 6.7524 9.4684 10.2850 11.5174
13.5025
k = 0.1140 0.3474-0.0517 ( 522 PWs) bands (ev):
-6.0743 -0.8215 4.0312 5.7182 8.0852 8.3499 9.0745 11.9405
13.9658
k = 0.1108 0.3456 0.2449 ( 519 PWs) bands (ev):
-5.6990 -0.5810 3.0001 4.0719 5.3626 10.2381 12.0050 12.0930
13.7958
k = 0.1205 0.3512-0.6450 ( 510 PWs) bands (ev):
-4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837
14.0789
k = 0.1173 0.3493-0.3484 ( 521 PWs) bands (ev):
-4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505
13.7541
k = 0.1238-0.4904 0.2484 ( 520 PWs) bands (ev):
-4.5458 -3.1708 4.6285 4.7912 6.2745 9.3645 9.6902 10.4818
15.7055
k = 0.1205-0.4923 0.5450 ( 510 PWs) bands (ev):
-4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837
14.0789
k = 0.1303-0.4867-0.3450 ( 510 PWs) bands (ev):
-4.4395 -1.8674 1.8898 3.5386 4.1754 9.8386 13.0262 14.3534
15.0060
k = 0.1270-0.4886-0.0483 ( 521 PWs) bands (ev):
-4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505
13.7541
k = 0.1205-0.2111 0.1483 ( 525 PWs) bands (ev):
-6.5204 0.2203 4.7669 5.3596 6.7524 9.4684 10.2850 11.5174
13.5025
k = 0.1173-0.2130 0.4450 ( 521 PWs) bands (ev):
-4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505
13.7541
k = 0.1270-0.2074-0.4450 ( 521 PWs) bands (ev):
-4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505
13.7541
k = 0.1238-0.2093-0.1483 ( 525 PWs) bands (ev):
-6.5204 0.2203 4.7669 5.3596 6.7524 9.4684 10.2850 11.5174
13.5025
k = 0.3583-0.0730-0.0517 ( 522 PWs) bands (ev):
-6.0743 -0.8215 4.0312 5.7182 8.0852 8.3499 9.0745 11.9405
13.9658
k = 0.3551-0.0749 0.2449 ( 519 PWs) bands (ev):
-5.6990 -0.5810 3.0001 4.0718 5.3626 10.2381 12.0050 12.0930
13.7958
k = 0.3648-0.0692-0.6450 ( 510 PWs) bands (ev):
-4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837
14.0789
k = 0.3616-0.0711-0.3484 ( 521 PWs) bands (ev):
-4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505
13.7541
k = 0.3551 0.2063-0.1518 ( 519 PWs) bands (ev):
-5.6990 -0.5810 3.0001 4.0718 5.3626 10.2381 12.0050 12.0930
13.7958
k = 0.3518 0.2044 0.1449 ( 522 PWs) bands (ev):
-5.8900 -1.5198 5.8207 5.8207 7.0408 8.5206 8.5206 9.6499
15.7703
k = 0.3616 0.2101-0.7451 ( 520 PWs) bands (ev):
-4.8710 -2.0449 2.1464 4.6606 5.9709 10.0919 10.4334 13.2427
15.2789
k = 0.3583 0.2082-0.4484 ( 510 PWs) bands (ev):
-4.4395 -1.8674 1.8898 3.5386 4.1754 9.8386 13.0262 14.3534
15.0060
k = 0.3648-0.6316 0.1483 ( 510 PWs) bands (ev):
-4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837
14.0789
k = 0.3616-0.6334 0.4450 ( 520 PWs) bands (ev):
-4.8710 -2.0449 2.1464 4.6606 5.9709 10.0919 10.4334 13.2427
15.2789
k = 0.3713-0.6278-0.4450 ( 520 PWs) bands (ev):
-4.8710 -2.0449 2.1464 4.6606 5.9709 10.0919 10.4334 13.2427
15.2789
k = 0.3680-0.6297-0.1483 ( 510 PWs) bands (ev):
-4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837
14.0789
k = 0.3616-0.3523 0.0483 ( 521 PWs) bands (ev):
-4.9760 -2.1629 2.8463 4.8173 6.1635 9.4561 11.2249 12.2505
13.7541
k = 0.3583-0.3542 0.3450 ( 510 PWs) bands (ev):
-4.4395 -1.8674 1.8898 3.5386 4.1754 9.8386 13.0262 14.3534
15.0060
k = 0.3680-0.3485-0.5450 ( 510 PWs) bands (ev):
-4.1139 -2.5380 1.8884 2.8920 6.2387 9.9546 12.5446 13.7837
14.0789
k = 0.3648-0.3504-0.2484 ( 520 PWs) bands (ev):
-4.5459 -3.1708 4.6285 4.7912 6.2745 9.3645 9.6902 10.4818
15.7055
the Fermi energy is 8.2926 ev
! total energy = -25.49950661 Ry
Harris-Foulkes estimate = -25.49950661 Ry
estimated scf accuracy < 5.6E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.89545386 Ry
hartree contribution = 1.18823858 Ry
xc contribution = -6.31737754 Ry
ewald contribution = -27.26584897 Ry
smearing contrib. (-TS) = 0.00002747 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00013686 -0.00007958 -0.00005638
atom 2 type 1 force = 0.00013686 0.00007958 0.00005638
Total force = 0.000238 Total SCF correction = 0.000020
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 1.75
0.00001744 0.00000650 0.00000461 2.57 0.96 0.68
0.00000650 0.00001003 0.00000268 0.96 1.47 0.39
0.00000461 0.00000268 0.00000815 0.68 0.39 1.20
number of scf cycles = 9
number of bfgs steps = 8
enthalpy old = -25.4994956264 Ry
enthalpy new = -25.4995066122 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0057321617 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 274.47890 a.u.^3 ( 40.67358 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053069860 0.017262071 0.012235633
0.536450731 0.906352215 0.012235823
0.536450687 0.311712730 0.851151836
ATOMIC_POSITIONS (crystal)
As 0.272270891 0.272270920 0.272270901
As -0.272270891 -0.272270920 -0.272270901
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1170259 0.0679996 0.0481994), wk = 0.0625000
k( 2) = ( 0.1136122 0.0660160 0.3447970), wk = 0.0625000
k( 3) = ( 0.1238532 0.0719669 -0.5449957), wk = 0.0625000
k( 4) = ( 0.1204395 0.0699833 -0.2483982), wk = 0.0625000
k( 5) = ( 0.1136122 0.3472024 -0.0519000), wk = 0.0625000
k( 6) = ( 0.1101986 0.3452188 0.2446976), wk = 0.0625000
k( 7) = ( 0.1204395 0.3511697 -0.6450951), wk = 0.0625000
k( 8) = ( 0.1170259 0.3491860 -0.3484976), wk = 0.0625000
k( 9) = ( 0.1238532 -0.4904059 0.2483982), wk = 0.0625000
k( 10) = ( 0.1204396 -0.4923896 0.5449958), wk = 0.0625000
k( 11) = ( 0.1306805 -0.4864387 -0.3447969), wk = 0.0625000
k( 12) = ( 0.1272669 -0.4884223 -0.0481993), wk = 0.0625000
k( 13) = ( 0.1204396 -0.2112032 0.1482988), wk = 0.0625000
k( 14) = ( 0.1170259 -0.2131868 0.4448964), wk = 0.0625000
k( 15) = ( 0.1272669 -0.2072359 -0.4448963), wk = 0.0625000
k( 16) = ( 0.1238532 -0.2092195 -0.1482987), wk = 0.0625000
k( 17) = ( 0.3579050 -0.0732203 -0.0518999), wk = 0.0625000
k( 18) = ( 0.3544913 -0.0752039 0.2446977), wk = 0.0625000
k( 19) = ( 0.3647323 -0.0692530 -0.6450951), wk = 0.0625000
k( 20) = ( 0.3613186 -0.0712367 -0.3484975), wk = 0.0625000
k( 21) = ( 0.3544913 0.2059825 -0.1519993), wk = 0.0625000
k( 22) = ( 0.3510777 0.2039989 0.1445983), wk = 0.0625000
k( 23) = ( 0.3613186 0.2099498 -0.7451945), wk = 0.0625000
k( 24) = ( 0.3579050 0.2079661 -0.4485969), wk = 0.0625000
k( 25) = ( 0.3647323 -0.6316259 0.1482989), wk = 0.0625000
k( 26) = ( 0.3613187 -0.6336095 0.4448965), wk = 0.0625000
k( 27) = ( 0.3715597 -0.6276586 -0.4448962), wk = 0.0625000
k( 28) = ( 0.3681460 -0.6296422 -0.1482987), wk = 0.0625000
k( 29) = ( 0.3613187 -0.3524231 0.0481995), wk = 0.0625000
k( 30) = ( 0.3579050 -0.3544067 0.3447971), wk = 0.0625000
k( 31) = ( 0.3681460 -0.3484558 -0.5449956), wk = 0.0625000
k( 32) = ( 0.3647323 -0.3504394 -0.2483981), wk = 0.0625000
extrapolated charge 10.02056, renormalised to 10.00000
total cpu time spent up to now is 37.29 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.41E-08, avg # of iterations = 1.7
total cpu time spent up to now is 38.39 secs
total energy = -25.49951178 Ry
Harris-Foulkes estimate = -25.51154211 Ry
estimated scf accuracy < 0.00000139 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-08, avg # of iterations = 3.0
total cpu time spent up to now is 39.07 secs
total energy = -25.49951481 Ry
Harris-Foulkes estimate = -25.49951553 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.39E-08, avg # of iterations = 1.0
total cpu time spent up to now is 39.53 secs
total energy = -25.49951474 Ry
Harris-Foulkes estimate = -25.49951491 Ry
estimated scf accuracy < 0.00000045 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.51E-09, avg # of iterations = 1.0
total cpu time spent up to now is 40.00 secs
total energy = -25.49951471 Ry
Harris-Foulkes estimate = -25.49951476 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.73E-10, avg # of iterations = 2.4
total cpu time spent up to now is 40.67 secs
total energy = -25.49951473 Ry
Harris-Foulkes estimate = -25.49951473 Ry
estimated scf accuracy < 2.8E-09 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-11, avg # of iterations = 1.8
total cpu time spent up to now is 41.17 secs
End of self-consistent calculation
k = 0.1170 0.0680 0.0482 ( 531 PWs) bands (ev):
-7.1140 1.7841 5.6250 5.6250 6.5453 9.9984 10.5631 10.5631
14.5394
k = 0.1136 0.0660 0.3448 ( 522 PWs) bands (ev):
-6.0924 -0.8426 4.0007 5.6863 8.0625 8.3192 9.0649 11.9021
13.9411
k = 0.1239 0.0720-0.5450 ( 520 PWs) bands (ev):
-4.5652 -3.1880 4.5970 4.7644 6.2533 9.3277 9.6737 10.4383
15.6571
k = 0.1204 0.0700-0.2484 ( 525 PWs) bands (ev):
-6.5350 0.1932 4.7469 5.3288 6.7167 9.4394 10.2443 11.4854
13.4786
k = 0.1136 0.3472-0.0519 ( 522 PWs) bands (ev):
-6.0924 -0.8426 4.0006 5.6863 8.0625 8.3192 9.0649 11.9021
13.9411
k = 0.1102 0.3452 0.2447 ( 519 PWs) bands (ev):
-5.7206 -0.6072 2.9754 4.0581 5.3502 10.2069 11.9739 12.0635
13.7807
k = 0.1204 0.3512-0.6451 ( 510 PWs) bands (ev):
-4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390
14.0436
k = 0.1170 0.3492-0.3485 ( 521 PWs) bands (ev):
-4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1905 12.2152
13.7266
k = 0.1239-0.4904 0.2484 ( 520 PWs) bands (ev):
-4.5652 -3.1880 4.5970 4.7644 6.2533 9.3277 9.6737 10.4383
15.6571
k = 0.1204-0.4924 0.5450 ( 510 PWs) bands (ev):
-4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390
14.0436
k = 0.1307-0.4864-0.3448 ( 510 PWs) bands (ev):
-4.4609 -1.8970 1.8794 3.5243 4.1554 9.8030 12.9896 14.3276
14.9587
k = 0.1273-0.4884-0.0482 ( 521 PWs) bands (ev):
-4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1905 12.2153
13.7266
k = 0.1204-0.2112 0.1483 ( 525 PWs) bands (ev):
-6.5350 0.1932 4.7469 5.3288 6.7167 9.4394 10.2443 11.4854
13.4786
k = 0.1170-0.2132 0.4449 ( 521 PWs) bands (ev):
-4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2152
13.7266
k = 0.1273-0.2072-0.4449 ( 521 PWs) bands (ev):
-4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2153
13.7266
k = 0.1239-0.2092-0.1483 ( 525 PWs) bands (ev):
-6.5350 0.1932 4.7469 5.3288 6.7167 9.4394 10.2443 11.4854
13.4786
k = 0.3579-0.0732-0.0519 ( 522 PWs) bands (ev):
-6.0924 -0.8426 4.0007 5.6863 8.0625 8.3192 9.0649 11.9021
13.9411
k = 0.3545-0.0752 0.2447 ( 519 PWs) bands (ev):
-5.7206 -0.6072 2.9754 4.0580 5.3502 10.2069 11.9739 12.0635
13.7807
k = 0.3647-0.0693-0.6451 ( 510 PWs) bands (ev):
-4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390
14.0436
k = 0.3613-0.0712-0.3485 ( 521 PWs) bands (ev):
-4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2153
13.7266
k = 0.3545 0.2060-0.1520 ( 519 PWs) bands (ev):
-5.7206 -0.6072 2.9754 4.0580 5.3502 10.2069 11.9739 12.0635
13.7807
k = 0.3511 0.2040 0.1446 ( 522 PWs) bands (ev):
-5.9168 -1.5380 5.7994 5.7994 7.0170 8.5087 8.5087 9.6331
15.7322
k = 0.3613 0.2099-0.7452 ( 520 PWs) bands (ev):
-4.9031 -2.0580 2.1302 4.6419 5.9583 10.0749 10.4030 13.2076
15.2492
k = 0.3579 0.2080-0.4486 ( 510 PWs) bands (ev):
-4.4609 -1.8970 1.8794 3.5243 4.1554 9.8030 12.9896 14.3276
14.9587
k = 0.3647-0.6316 0.1483 ( 510 PWs) bands (ev):
-4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390
14.0436
k = 0.3613-0.6336 0.4449 ( 520 PWs) bands (ev):
-4.9031 -2.0580 2.1302 4.6419 5.9583 10.0749 10.4030 13.2076
15.2492
k = 0.3716-0.6277-0.4449 ( 520 PWs) bands (ev):
-4.9031 -2.0580 2.1302 4.6419 5.9583 10.0749 10.4030 13.2076
15.2492
k = 0.3681-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390
14.0436
k = 0.3613-0.3524 0.0482 ( 521 PWs) bands (ev):
-4.9932 -2.1852 2.8235 4.8008 6.1230 9.4285 11.1906 12.2153
13.7266
k = 0.3579-0.3544 0.3448 ( 510 PWs) bands (ev):
-4.4609 -1.8970 1.8794 3.5243 4.1554 9.8030 12.9896 14.3276
14.9587
k = 0.3681-0.3485-0.5450 ( 510 PWs) bands (ev):
-4.1397 -2.5572 1.8750 2.8720 6.2116 9.9326 12.5168 13.7390
14.0436
k = 0.3647-0.3504-0.2484 ( 520 PWs) bands (ev):
-4.5652 -3.1880 4.5970 4.7644 6.2533 9.3277 9.6737 10.4383
15.6571
the Fermi energy is 8.2618 ev
! total energy = -25.49951473 Ry
Harris-Foulkes estimate = -25.49951473 Ry
estimated scf accuracy < 7.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.86337735 Ry
hartree contribution = 1.19496996 Ry
xc contribution = -6.31562462 Ry
ewald contribution = -27.24226512 Ry
smearing contrib. (-TS) = 0.00002769 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00032703 -0.00019006 -0.00013470
atom 2 type 1 force = 0.00032703 0.00019006 0.00013470
Total force = 0.000568 Total SCF correction = 0.000022
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.86
0.00000776 0.00000221 0.00000157 1.14 0.33 0.23
0.00000221 0.00000524 0.00000091 0.33 0.77 0.13
0.00000157 0.00000091 0.00000460 0.23 0.13 0.68
number of scf cycles = 10
number of bfgs steps = 9
enthalpy old = -25.4995066122 Ry
enthalpy new = -25.4995147325 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0025975238 bohr
new conv_thr = 0.0000000010 Ry
new unit-cell volume = 274.74297 a.u.^3 ( 40.71271 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053751829 0.017658448 0.012516607
0.537132794 0.906748449 0.012516753
0.537132762 0.312109025 0.851432653
ATOMIC_POSITIONS (crystal)
As 0.272273145 0.272273159 0.272273146
As -0.272273145 -0.272273159 -0.272273146
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1169134 0.0679343 0.0481531), wk = 0.0625000
k( 2) = ( 0.1134247 0.0659070 0.3447198), wk = 0.0625000
k( 3) = ( 0.1238907 0.0719887 -0.5449804), wk = 0.0625000
k( 4) = ( 0.1204021 0.0699615 -0.2484136), wk = 0.0625000
k( 5) = ( 0.1134247 0.3470935 -0.0519772), wk = 0.0625000
k( 6) = ( 0.1099360 0.3450663 0.2445895), wk = 0.0625000
k( 7) = ( 0.1204020 0.3511479 -0.6451107), wk = 0.0625000
k( 8) = ( 0.1169134 0.3491207 -0.3485440), wk = 0.0625000
k( 9) = ( 0.1238908 -0.4903842 0.2484137), wk = 0.0625000
k( 10) = ( 0.1204021 -0.4924114 0.5449804), wk = 0.0625000
k( 11) = ( 0.1308681 -0.4863298 -0.3447197), wk = 0.0625000
k( 12) = ( 0.1273795 -0.4883570 -0.0481530), wk = 0.0625000
k( 13) = ( 0.1204021 -0.2112250 0.1482834), wk = 0.0625000
k( 14) = ( 0.1169134 -0.2132522 0.4448501), wk = 0.0625000
k( 15) = ( 0.1273794 -0.2071706 -0.4448501), wk = 0.0625000
k( 16) = ( 0.1238908 -0.2091978 -0.1482833), wk = 0.0625000
k( 17) = ( 0.3577175 -0.0733293 -0.0519772), wk = 0.0625000
k( 18) = ( 0.3542288 -0.0753565 0.2445896), wk = 0.0625000
k( 19) = ( 0.3646949 -0.0692749 -0.6451106), wk = 0.0625000
k( 20) = ( 0.3612062 -0.0713021 -0.3485439), wk = 0.0625000
k( 21) = ( 0.3542288 0.2058300 -0.1521075), wk = 0.0625000
k( 22) = ( 0.3507401 0.2038028 0.1444593), wk = 0.0625000
k( 23) = ( 0.3612062 0.2098844 -0.7452409), wk = 0.0625000
k( 24) = ( 0.3577175 0.2078572 -0.4486742), wk = 0.0625000
k( 25) = ( 0.3646949 -0.6316477 0.1482835), wk = 0.0625000
k( 26) = ( 0.3612062 -0.6336750 0.4448502), wk = 0.0625000
k( 27) = ( 0.3716723 -0.6275933 -0.4448500), wk = 0.0625000
k( 28) = ( 0.3681836 -0.6296205 -0.1482833), wk = 0.0625000
k( 29) = ( 0.3612062 -0.3524885 0.0481532), wk = 0.0625000
k( 30) = ( 0.3577175 -0.3545157 0.3447199), wk = 0.0625000
k( 31) = ( 0.3681836 -0.3484341 -0.5449803), wk = 0.0625000
k( 32) = ( 0.3646949 -0.3504613 -0.2484136), wk = 0.0625000
extrapolated charge 10.00961, renormalised to 10.00000
total cpu time spent up to now is 41.52 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.58E-09, avg # of iterations = 3.1
total cpu time spent up to now is 42.66 secs
total energy = -25.49951561 Ry
Harris-Foulkes estimate = -25.50513184 Ry
estimated scf accuracy < 0.00000028 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-09, avg # of iterations = 3.0
total cpu time spent up to now is 43.34 secs
total energy = -25.49951626 Ry
Harris-Foulkes estimate = -25.49951639 Ry
estimated scf accuracy < 0.00000036 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-09, avg # of iterations = 1.0
total cpu time spent up to now is 43.80 secs
total energy = -25.49951625 Ry
Harris-Foulkes estimate = -25.49951627 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.45E-10, avg # of iterations = 1.0
total cpu time spent up to now is 44.27 secs
total energy = -25.49951624 Ry
Harris-Foulkes estimate = -25.49951625 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.18E-10, avg # of iterations = 2.5
total cpu time spent up to now is 44.83 secs
End of self-consistent calculation
k = 0.1169 0.0679 0.0482 ( 531 PWs) bands (ev):
-7.1197 1.7654 5.6179 5.6179 6.5288 9.9838 10.5495 10.5495
14.5317
k = 0.1134 0.0659 0.3447 ( 522 PWs) bands (ev):
-6.0991 -0.8529 3.9871 5.6761 8.0524 8.3040 9.0557 11.8831
13.9312
k = 0.1239 0.0720-0.5450 ( 520 PWs) bands (ev):
-4.5723 -3.1957 4.5825 4.7556 6.2425 9.3119 9.6616 10.4151
15.6333
k = 0.1204 0.0700-0.2484 ( 525 PWs) bands (ev):
-6.5405 0.1811 4.7400 5.3138 6.7007 9.4221 10.2296 11.4685
13.4648
k = 0.1134 0.3471-0.0520 ( 522 PWs) bands (ev):
-6.0991 -0.8529 3.9871 5.6761 8.0524 8.3040 9.0557 11.8831
13.9312
k = 0.1099 0.3451 0.2446 ( 519 PWs) bands (ev):
-5.7285 -0.6208 2.9665 4.0533 5.3410 10.1967 11.9594 12.0496
13.7689
k = 0.1204 0.3511-0.6451 ( 510 PWs) bands (ev):
-4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190
14.0248
k = 0.1169 0.3491-0.3485 ( 521 PWs) bands (ev):
-4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008
13.7133
k = 0.1239-0.4904 0.2484 ( 520 PWs) bands (ev):
-4.5723 -3.1957 4.5825 4.7556 6.2425 9.3119 9.6616 10.4151
15.6333
k = 0.1204-0.4924 0.5450 ( 510 PWs) bands (ev):
-4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190
14.0248
k = 0.1309-0.4863-0.3447 ( 510 PWs) bands (ev):
-4.4691 -1.9084 1.8719 3.5194 4.1442 9.7906 12.9704 14.3104
14.9347
k = 0.1274-0.4884-0.0482 ( 521 PWs) bands (ev):
-4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008
13.7133
k = 0.1204-0.2112 0.1483 ( 525 PWs) bands (ev):
-6.5405 0.1811 4.7400 5.3138 6.7007 9.4221 10.2296 11.4685
13.4648
k = 0.1169-0.2133 0.4449 ( 521 PWs) bands (ev):
-4.9997 -2.1944 2.8154 4.7908 6.1054 9.4116 11.1736 12.2008
13.7133
k = 0.1274-0.2072-0.4449 ( 521 PWs) bands (ev):
-4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008
13.7133
k = 0.1239-0.2092-0.1483 ( 525 PWs) bands (ev):
-6.5405 0.1811 4.7400 5.3138 6.7007 9.4221 10.2296 11.4685
13.4648
k = 0.3577-0.0733-0.0520 ( 522 PWs) bands (ev):
-6.0991 -0.8529 3.9871 5.6761 8.0524 8.3040 9.0557 11.8831
13.9312
k = 0.3542-0.0754 0.2446 ( 519 PWs) bands (ev):
-5.7285 -0.6208 2.9665 4.0533 5.3410 10.1967 11.9594 12.0496
13.7689
k = 0.3647-0.0693-0.6451 ( 510 PWs) bands (ev):
-4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190
14.0248
k = 0.3612-0.0713-0.3485 ( 521 PWs) bands (ev):
-4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008
13.7133
k = 0.3542 0.2058-0.1521 ( 519 PWs) bands (ev):
-5.7285 -0.6208 2.9665 4.0533 5.3410 10.1967 11.9594 12.0496
13.7689
k = 0.3507 0.2038 0.1445 ( 522 PWs) bands (ev):
-5.9263 -1.5501 5.7926 5.7926 7.0090 8.5015 8.5015 9.6227
15.7152
k = 0.3612 0.2099-0.7452 ( 520 PWs) bands (ev):
-4.9141 -2.0677 2.1244 4.6357 5.9508 10.0650 10.3905 13.1929
15.2335
k = 0.3577 0.2079-0.4487 ( 510 PWs) bands (ev):
-4.4691 -1.9084 1.8719 3.5194 4.1442 9.7906 12.9704 14.3104
14.9347
k = 0.3647-0.6316 0.1483 ( 510 PWs) bands (ev):
-4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190
14.0248
k = 0.3612-0.6337 0.4449 ( 520 PWs) bands (ev):
-4.9141 -2.0677 2.1244 4.6357 5.9508 10.0650 10.3905 13.1929
15.2335
k = 0.3717-0.6276-0.4448 ( 520 PWs) bands (ev):
-4.9141 -2.0678 2.1244 4.6357 5.9508 10.0650 10.3905 13.1929
15.2335
k = 0.3682-0.6296-0.1483 ( 510 PWs) bands (ev):
-4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190
14.0248
k = 0.3612-0.3525 0.0482 ( 521 PWs) bands (ev):
-4.9997 -2.1944 2.8154 4.7908 6.1054 9.4117 11.1736 12.2008
13.7133
k = 0.3577-0.3545 0.3447 ( 510 PWs) bands (ev):
-4.4691 -1.9084 1.8719 3.5194 4.1442 9.7906 12.9704 14.3104
14.9347
k = 0.3682-0.3484-0.5450 ( 510 PWs) bands (ev):
-4.1492 -2.5658 1.8693 2.8623 6.1985 9.9209 12.5059 13.7190
14.0248
k = 0.3647-0.3505-0.2484 ( 520 PWs) bands (ev):
-4.5723 -3.1957 4.5825 4.7556 6.2425 9.3119 9.6616 10.4151
15.6333
the Fermi energy is 8.2466 ev
! total energy = -25.49951624 Ry
Harris-Foulkes estimate = -25.49951624 Ry
estimated scf accuracy < 9.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.85051372 Ry
hartree contribution = 1.19719730 Ry
xc contribution = -6.31459582 Ry
ewald contribution = -27.23265936 Ry
smearing contrib. (-TS) = 0.00002793 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00014073 -0.00008180 -0.00005796
atom 2 type 1 force = 0.00014073 0.00008180 0.00005796
Total force = 0.000244 Total SCF correction = 0.000022
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.18
0.00000139 0.00000020 0.00000014 0.20 0.03 0.02
0.00000020 0.00000116 0.00000008 0.03 0.17 0.01
0.00000014 0.00000008 0.00000110 0.02 0.01 0.16
bfgs converged in 11 scf cycles and 10 bfgs steps
(criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
End of BFGS Geometry Optimization
Final enthalpy = -25.4995162411 Ry
Begin final coordinates
new unit-cell volume = 274.74297 a.u.^3 ( 40.71271 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053751829 0.017658448 0.012516607
0.537132794 0.906748449 0.012516753
0.537132762 0.312109025 0.851432653
ATOMIC_POSITIONS (crystal)
As 0.272273145 0.272273159 0.272273146
As -0.272273145 -0.272273159 -0.272273146
End final coordinates
A final scf calculation at the relaxed structure.
The G-vectors are recalculated.
Stick Mesh
----------
nst = 371, nstw = 121, nsts = 371
n.st n.stw n.sts n.g n.gw n.gs
min 371 121 371 4675 893 4675
max 371 121 371 4675 893 4675
371 121 371 4675 893 4675
bravais-lattice index = 14
lattice parameter (a_0) = 7.0103 a.u.
unit-cell volume = 274.7430 (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
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
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 a_0)
a(1) = ( 1.053752 0.017658 0.012517 )
a(2) = ( 0.537133 0.906748 0.012517 )
a(3) = ( 0.537133 0.312109 0.851433 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.963216 -0.565054 -0.400521 )
b(2) = ( -0.013955 1.116637 -0.400521 )
b(3) = ( -0.013955 -0.008109 1.186267 )
PseudoPot. # 1 for As read from file As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
2 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 As tau( 1) = ( 0.5794020 0.3366701 0.2386382 )
2 As tau( 2) = ( -0.5794020 -0.3366701 -0.2386382 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1169134 0.0679343 0.0481531), wk = 0.0625000
k( 2) = ( 0.1134247 0.0659070 0.3447198), wk = 0.0625000
k( 3) = ( 0.1238907 0.0719887 -0.5449804), wk = 0.0625000
k( 4) = ( 0.1204021 0.0699615 -0.2484136), wk = 0.0625000
k( 5) = ( 0.1134247 0.3470935 -0.0519772), wk = 0.0625000
k( 6) = ( 0.1099360 0.3450663 0.2445895), wk = 0.0625000
k( 7) = ( 0.1204020 0.3511479 -0.6451107), wk = 0.0625000
k( 8) = ( 0.1169134 0.3491207 -0.3485440), wk = 0.0625000
k( 9) = ( 0.1238908 -0.4903842 0.2484137), wk = 0.0625000
k( 10) = ( 0.1204021 -0.4924114 0.5449804), wk = 0.0625000
k( 11) = ( 0.1308681 -0.4863298 -0.3447197), wk = 0.0625000
k( 12) = ( 0.1273795 -0.4883570 -0.0481530), wk = 0.0625000
k( 13) = ( 0.1204021 -0.2112250 0.1482834), wk = 0.0625000
k( 14) = ( 0.1169134 -0.2132522 0.4448501), wk = 0.0625000
k( 15) = ( 0.1273794 -0.2071706 -0.4448501), wk = 0.0625000
k( 16) = ( 0.1238908 -0.2091978 -0.1482833), wk = 0.0625000
k( 17) = ( 0.3577175 -0.0733293 -0.0519772), wk = 0.0625000
k( 18) = ( 0.3542288 -0.0753565 0.2445896), wk = 0.0625000
k( 19) = ( 0.3646949 -0.0692749 -0.6451106), wk = 0.0625000
k( 20) = ( 0.3612062 -0.0713021 -0.3485439), wk = 0.0625000
k( 21) = ( 0.3542288 0.2058300 -0.1521075), wk = 0.0625000
k( 22) = ( 0.3507401 0.2038028 0.1444593), wk = 0.0625000
k( 23) = ( 0.3612062 0.2098844 -0.7452409), wk = 0.0625000
k( 24) = ( 0.3577175 0.2078572 -0.4486742), wk = 0.0625000
k( 25) = ( 0.3646949 -0.6316477 0.1482835), wk = 0.0625000
k( 26) = ( 0.3612062 -0.6336750 0.4448502), wk = 0.0625000
k( 27) = ( 0.3716723 -0.6275933 -0.4448500), wk = 0.0625000
k( 28) = ( 0.3681836 -0.6296205 -0.1482833), wk = 0.0625000
k( 29) = ( 0.3612062 -0.3524885 0.0481532), wk = 0.0625000
k( 30) = ( 0.3577175 -0.3545157 0.3447199), wk = 0.0625000
k( 31) = ( 0.3681836 -0.3484341 -0.5449803), wk = 0.0625000
k( 32) = ( 0.3646949 -0.3504613 -0.2484136), wk = 0.0625000
G cutoff = 124.4853 ( 4675 G-vectors) FFT grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.08 Mb ( 592, 9)
NL pseudopotentials 0.07 Mb ( 592, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.04 Mb ( 4675)
G-vector shells 0.02 Mb ( 2338)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.33 Mb ( 592, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 9)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 atomic + 1 random wfc
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
total cpu time spent up to now is 45.39 secs
per-process dynamical memory: 7.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 10.4
total cpu time spent up to now is 46.96 secs
total energy = -25.50073134 Ry
Harris-Foulkes estimate = -25.50285694 Ry
estimated scf accuracy < 0.01040265 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-04, avg # of iterations = 1.0
total cpu time spent up to now is 47.42 secs
total energy = -25.50085477 Ry
Harris-Foulkes estimate = -25.50104027 Ry
estimated scf accuracy < 0.00082110 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.21E-06, avg # of iterations = 1.0
total cpu time spent up to now is 47.89 secs
total energy = -25.50089014 Ry
Harris-Foulkes estimate = -25.50090923 Ry
estimated scf accuracy < 0.00003619 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.62E-07, avg # of iterations = 2.1
total cpu time spent up to now is 48.45 secs
total energy = -25.50089922 Ry
Harris-Foulkes estimate = -25.50089926 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.87E-09, avg # of iterations = 2.1
total cpu time spent up to now is 49.02 secs
total energy = -25.50089935 Ry
Harris-Foulkes estimate = -25.50089935 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-10, avg # of iterations = 2.2
total cpu time spent up to now is 49.54 secs
End of self-consistent calculation
k = 0.1169 0.0679 0.0482 ( 567 PWs) bands (ev):
-7.1195 1.7648 5.6176 5.6176 6.5263 9.9827 10.5489 10.5489
14.5315
k = 0.1134 0.0659 0.3447 ( 579 PWs) bands (ev):
-6.0995 -0.8538 3.9862 5.6753 8.0498 8.3007 9.0551 11.8817
13.9299
k = 0.1239 0.0720-0.5450 ( 582 PWs) bands (ev):
-4.5728 -3.1963 4.5808 4.7544 6.2398 9.3098 9.6605 10.4130
15.6322
k = 0.1204 0.0700-0.2484 ( 581 PWs) bands (ev):
-6.5406 0.1793 4.7390 5.3123 6.6986 9.4204 10.2282 11.4674
13.4640
k = 0.1134 0.3471-0.0520 ( 579 PWs) bands (ev):
-6.0995 -0.8538 3.9862 5.6753 8.0497 8.3007 9.0551 11.8817
13.9299
k = 0.1099 0.3451 0.2446 ( 579 PWs) bands (ev):
-5.7290 -0.6220 2.9656 4.0522 5.3397 10.1951 11.9565 12.0472
13.7662
k = 0.1204 0.3511-0.6451 ( 579 PWs) bands (ev):
-4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146
14.0211
k = 0.1169 0.3491-0.3485 ( 574 PWs) bands (ev):
-5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988
13.7119
k = 0.1239-0.4904 0.2484 ( 582 PWs) bands (ev):
-4.5728 -3.1963 4.5808 4.7544 6.2398 9.3098 9.6605 10.4130
15.6322
k = 0.1204-0.4924 0.5450 ( 579 PWs) bands (ev):
-4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146
14.0211
k = 0.1309-0.4863-0.3447 ( 585 PWs) bands (ev):
-4.4700 -1.9100 1.8705 3.5181 4.1424 9.7889 12.9677 14.3061
14.9288
k = 0.1274-0.4884-0.0482 ( 574 PWs) bands (ev):
-5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988
13.7119
k = 0.1204-0.2112 0.1483 ( 581 PWs) bands (ev):
-6.5406 0.1793 4.7390 5.3123 6.6986 9.4204 10.2282 11.4674
13.4640
k = 0.1169-0.2133 0.4449 ( 574 PWs) bands (ev):
-5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988
13.7119
k = 0.1274-0.2072-0.4449 ( 574 PWs) bands (ev):
-5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988
13.7119
k = 0.1239-0.2092-0.1483 ( 581 PWs) bands (ev):
-6.5406 0.1793 4.7390 5.3123 6.6986 9.4204 10.2282 11.4674
13.4640
k = 0.3577-0.0733-0.0520 ( 579 PWs) bands (ev):
-6.0995 -0.8538 3.9862 5.6753 8.0498 8.3007 9.0551 11.8817
13.9299
k = 0.3542-0.0754 0.2446 ( 579 PWs) bands (ev):
-5.7290 -0.6220 2.9656 4.0522 5.3397 10.1951 11.9566 12.0472
13.7662
k = 0.3647-0.0693-0.6451 ( 579 PWs) bands (ev):
-4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146
14.0211
k = 0.3612-0.0713-0.3485 ( 574 PWs) bands (ev):
-5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988
13.7119
k = 0.3542 0.2058-0.1521 ( 579 PWs) bands (ev):
-5.7290 -0.6220 2.9656 4.0522 5.3397 10.1951 11.9565 12.0472
13.7662
k = 0.3507 0.2038 0.1445 ( 592 PWs) bands (ev):
-5.9269 -1.5510 5.7910 5.7910 7.0053 8.5007 8.5007 9.6174
15.7118
k = 0.3612 0.2099-0.7452 ( 583 PWs) bands (ev):
-4.9146 -2.0692 2.1232 4.6345 5.9494 10.0636 10.3876 13.1890
15.2325
k = 0.3577 0.2079-0.4487 ( 585 PWs) bands (ev):
-4.4700 -1.9100 1.8705 3.5181 4.1424 9.7889 12.9677 14.3061
14.9288
k = 0.3647-0.6316 0.1483 ( 579 PWs) bands (ev):
-4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146
14.0211
k = 0.3612-0.6337 0.4449 ( 583 PWs) bands (ev):
-4.9146 -2.0692 2.1232 4.6345 5.9494 10.0636 10.3876 13.1890
15.2325
k = 0.3717-0.6276-0.4448 ( 583 PWs) bands (ev):
-4.9146 -2.0692 2.1232 4.6345 5.9494 10.0636 10.3876 13.1890
15.2325
k = 0.3682-0.6296-0.1483 ( 579 PWs) bands (ev):
-4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146
14.0211
k = 0.3612-0.3525 0.0482 ( 574 PWs) bands (ev):
-5.0001 -2.1947 2.8146 4.7897 6.1036 9.4102 11.1712 12.1988
13.7119
k = 0.3577-0.3545 0.3447 ( 585 PWs) bands (ev):
-4.4700 -1.9100 1.8705 3.5181 4.1424 9.7889 12.9677 14.3061
14.9288
k = 0.3682-0.3484-0.5450 ( 579 PWs) bands (ev):
-4.1500 -2.5669 1.8681 2.8611 6.1965 9.9187 12.5039 13.7146
14.0211
k = 0.3647-0.3505-0.2484 ( 582 PWs) bands (ev):
-4.5728 -3.1963 4.5808 4.7544 6.2398 9.3098 9.6605 10.4130
15.6322
the Fermi energy is 8.2434 ev
! total energy = -25.50089935 Ry
Harris-Foulkes estimate = -25.50089935 Ry
estimated scf accuracy < 7.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 6.84879121 Ry
hartree contribution = 1.19788996 Ry
xc contribution = -6.31494924 Ry
ewald contribution = -27.23265924 Ry
smearing contrib. (-TS) = 0.00002796 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00013563 -0.00007885 -0.00005580
atom 2 type 1 force = 0.00013563 0.00007885 0.00005580
Total force = 0.000235 Total SCF correction = 0.000012
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.08
0.00000234 0.00000210 0.00000149 0.34 0.31 0.22
0.00000210 -0.00000005 0.00000086 0.31 -0.01 0.13
0.00000149 0.00000086 -0.00000066 0.22 0.13 -0.10
Writing output data file pwscf.save
init_run : 0.54s CPU 0.55s WALL ( 2 calls)
electrons : 44.06s CPU 45.16s WALL ( 12 calls)
update_pot : 1.04s CPU 1.05s WALL ( 11 calls)
forces : 0.50s CPU 0.52s WALL ( 12 calls)
stress : 1.54s CPU 1.57s WALL ( 12 calls)
Called by init_run:
wfcinit : 0.36s CPU 0.36s WALL ( 2 calls)
potinit : 0.05s CPU 0.05s WALL ( 2 calls)
Called by electrons:
c_bands : 37.24s CPU 37.90s WALL ( 75 calls)
sum_band : 6.50s CPU 6.58s WALL ( 75 calls)
v_of_rho : 0.17s CPU 0.17s WALL ( 83 calls)
mix_rho : 0.07s CPU 0.08s WALL ( 75 calls)
Called by c_bands:
init_us_2 : 0.73s CPU 0.73s WALL ( 5632 calls)
cegterg : 36.73s CPU 37.13s WALL ( 2400 calls)
Called by *egterg:
h_psi : 31.59s CPU 31.69s WALL ( 7912 calls)
g_psi : 0.78s CPU 0.74s WALL ( 5448 calls)
cdiaghg : 1.62s CPU 1.63s WALL ( 7368 calls)
Called by h_psi:
add_vuspsi : 0.34s CPU 0.32s WALL ( 7912 calls)
General routines
calbec : 0.48s CPU 0.48s WALL ( 8680 calls)
fft : 0.16s CPU 0.17s WALL ( 401 calls)
fftw : 33.52s CPU 33.58s WALL ( 136104 calls)
davcio : 0.02s CPU 0.31s WALL ( 8032 calls)
PWSCF : 48.54s CPU 49.77s WALL
This run was terminated on: 7:51:56 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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