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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:38:37
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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...
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)
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
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
2 Sym.Ops. (with inversion)
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 gaussian broad. (Ry)= 0.0050 ngauss = 1
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 0.27 secs
per-process dynamical memory: 4.2 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 1.32 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 1.70 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 2.09 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 2.65 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 3.03 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
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
0.00123598 -0.00028343 -0.00020091 181.82 -41.69 -29.55
-0.00028343 0.00155905 -0.00011672 -41.69 229.34 -17.17
-0.00020091 -0.00011672 0.00164099 -29.55 -17.17 241.40
Wentzcovitch Damped Cell-Dynamics Minimization
convergence thresholds: EPSE = 0.10E-03 EPSF = 0.10E-02 EPSP = 0.50E+00
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
1.011842707 -0.002715710 -0.001925010
0.498679518 0.880426924 -0.001924849
0.498679466 0.289765210 0.831379290
new unit-cell volume = 255.9441 (a.u.)^3
new positions in cryst coord
As 0.288386144 0.288386159 0.288386166
As -0.288386144 -0.288386159 -0.288386166
new positions in cart coord (alat unit)
As 0.579425946 0.336684043 0.238648039
As -0.579425946 -0.336684043 -0.238648039
Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44012218
new unit-cell volume = 255.94415 a.u.^3 ( 37.92701 Ang^3 )
CELL_PARAMETERS (alat)
1.011842707 -0.002715710 -0.001925010
0.498679518 0.880426924 -0.001924849
0.498679466 0.289765210 0.831379290
ATOMIC_POSITIONS (crystal)
As 0.288386144 0.288386159 0.288386166
As -0.288386144 -0.288386159 -0.288386166
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1238271 0.0719516 0.0510007), wk = 0.0625000
k( 2) = ( 0.1243992 0.0722840 0.3512468), wk = 0.0625000
k( 3) = ( 0.1226829 0.0712868 -0.5494916), wk = 0.0625000
k( 4) = ( 0.1232550 0.0716192 -0.2492455), wk = 0.0625000
k( 5) = ( 0.1243992 0.3553640 -0.0481218), wk = 0.0625000
k( 6) = ( 0.1249713 0.3556964 0.2521243), wk = 0.0625000
k( 7) = ( 0.1232550 0.3546993 -0.6486140), wk = 0.0625000
k( 8) = ( 0.1238271 0.3550316 -0.3483679), wk = 0.0625000
k( 9) = ( 0.1226830 -0.4948732 0.2492455), wk = 0.0625000
k( 10) = ( 0.1232551 -0.4945409 0.5494916), wk = 0.0625000
k( 11) = ( 0.1215388 -0.4955380 -0.3512467), wk = 0.0625000
k( 12) = ( 0.1221109 -0.4952056 -0.0510006), wk = 0.0625000
k( 13) = ( 0.1232550 -0.2114608 0.1501231), wk = 0.0625000
k( 14) = ( 0.1238272 -0.2111285 0.4503692), wk = 0.0625000
k( 15) = ( 0.1221108 -0.2121256 -0.4503691), wk = 0.0625000
k( 16) = ( 0.1226829 -0.2117932 -0.1501230), wk = 0.0625000
k( 17) = ( 0.3703372 -0.0678900 -0.0481217), wk = 0.0625000
k( 18) = ( 0.3709093 -0.0675576 0.2521244), wk = 0.0625000
k( 19) = ( 0.3691930 -0.0685548 -0.6486139), wk = 0.0625000
k( 20) = ( 0.3697651 -0.0682224 -0.3483678), wk = 0.0625000
k( 21) = ( 0.3709093 0.2155224 -0.1472441), wk = 0.0625000
k( 22) = ( 0.3714814 0.2158548 0.1530020), wk = 0.0625000
k( 23) = ( 0.3697651 0.2148576 -0.7477364), wk = 0.0625000
k( 24) = ( 0.3703372 0.2151900 -0.4474902), wk = 0.0625000
k( 25) = ( 0.3691930 -0.6347149 0.1501232), wk = 0.0625000
k( 26) = ( 0.3697651 -0.6343825 0.4503693), wk = 0.0625000
k( 27) = ( 0.3680488 -0.6353796 -0.4503690), wk = 0.0625000
k( 28) = ( 0.3686209 -0.6350472 -0.1501229), wk = 0.0625000
k( 29) = ( 0.3697651 -0.3513024 0.0510007), wk = 0.0625000
k( 30) = ( 0.3703372 -0.3509701 0.3512468), wk = 0.0625000
k( 31) = ( 0.3686209 -0.3519672 -0.5494915), wk = 0.0625000
k( 32) = ( 0.3691930 -0.3516348 -0.2492454), wk = 0.0625000
extrapolated charge 10.41311, renormalised to 10.00000
total cpu time spent up to now is 3.37 secs
per-process dynamical memory: 4.1 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 4.23 secs
total energy = -25.45860859 Ry
Harris-Foulkes estimate = -25.70450013 Ry
estimated scf accuracy < 0.00082347 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.23E-06, avg # of iterations = 3.1
total cpu time spent up to now is 4.87 secs
total energy = -25.46012359 Ry
Harris-Foulkes estimate = -25.46039814 Ry
estimated scf accuracy < 0.00067886 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.79E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.25 secs
total energy = -25.46010237 Ry
Harris-Foulkes estimate = -25.46015335 Ry
estimated scf accuracy < 0.00014945 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.63 secs
total energy = -25.46008426 Ry
Harris-Foulkes estimate = -25.46010848 Ry
estimated scf accuracy < 0.00004698 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.70E-07, avg # of iterations = 2.4
total cpu time spent up to now is 6.08 secs
total energy = -25.46009204 Ry
Harris-Foulkes estimate = -25.46009263 Ry
estimated scf accuracy < 0.00000113 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 2.2
total cpu time spent up to now is 6.55 secs
total energy = -25.46009240 Ry
Harris-Foulkes estimate = -25.46009249 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 7 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 6.93 secs
End of self-consistent calculation
k = 0.1238 0.0720 0.0510 ( 531 PWs) bands (ev):
-7.1390 3.6957 5.5400 5.5400 7.8026 10.3999 11.1877 11.1877
15.8506
k = 0.1244 0.0723 0.3512 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0275
k = 0.1227 0.0713-0.5495 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
k = 0.1233 0.0716-0.2492 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.1244 0.3554-0.0481 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0274
k = 0.1250 0.3557 0.2521 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.1233 0.3547-0.6486 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.1238 0.3550-0.3484 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1227-0.4949 0.2492 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
k = 0.1233-0.4945 0.5495 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.1215-0.4955-0.3512 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.1221-0.4952-0.0510 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1233-0.2115 0.1501 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.1238-0.2111 0.4504 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1221-0.2121-0.4504 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1227-0.2118-0.1501 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.3703-0.0679-0.0481 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0274
k = 0.3709-0.0676 0.2521 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.3692-0.0686-0.6486 ( 510 PWs) bands (ev):
-4.1084 -2.1862 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.0682-0.3484 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.3709 0.2155-0.1472 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.3715 0.2159 0.1530 ( 522 PWs) bands (ev):
-6.0213 0.3365 5.4803 5.4803 6.7061 9.4594 9.4594 11.2681
16.7047
k = 0.3698 0.2149-0.7477 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3703 0.2152-0.4475 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.3692-0.6347 0.1501 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.6344 0.4504 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3680-0.6354-0.4504 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3686-0.6350-0.1501 ( 510 PWs) bands (ev):
-4.1084 -2.1862 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.3513 0.0510 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.3703-0.3510 0.3512 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.3686-0.3520-0.5495 ( 510 PWs) bands (ev):
-4.1084 -2.1862 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3692-0.3516-0.2492 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
the Fermi energy is 8.9906 ev
! total energy = -25.46009242 Ry
Harris-Foulkes estimate = -25.46009242 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.08520931 -0.04951203 -0.03509531
atom 2 type 1 force = 0.08520931 0.04951203 0.03509531
Total force = 0.147944 Total SCF correction = 0.000023
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 143.05
0.00086729 -0.00012280 -0.00008704 127.58 -18.06 -12.80
-0.00012280 0.00100727 -0.00005058 -18.06 148.17 -7.44
-0.00008704 -0.00005058 0.00104278 -12.80 -7.44 153.40
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
1.035662647 -0.006572604 -0.004658875
0.507123706 0.903031234 -0.004658615
0.507123633 0.294671867 0.853613418
new unit-cell volume = 277.0125 (a.u.)^3
new positions in cryst coord
As 0.284850350 0.284850375 0.284850342
As -0.284850350 -0.284850375 -0.284850342
new positions in cart coord (alat unit)
As 0.583917585 0.339293959 0.240497983
As -0.583917585 -0.339293959 -0.240497983
Ekin = 0.02014350 Ry T = 706.8 K Etot = -25.43994892
new unit-cell volume = 277.01249 a.u.^3 ( 41.04901 Ang^3 )
CELL_PARAMETERS (alat)
1.035662647 -0.006572604 -0.004658875
0.507123706 0.903031234 -0.004658615
0.507123633 0.294671867 0.853613418
ATOMIC_POSITIONS (crystal)
As 0.284850350 0.284850375 0.284850342
As -0.284850350 -0.284850375 -0.284850342
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1213681 0.0705227 0.0499879), wk = 0.0625000
k( 2) = ( 0.1226857 0.0712883 0.3418134), wk = 0.0625000
k( 3) = ( 0.1187329 0.0689917 -0.5336633), wk = 0.0625000
k( 4) = ( 0.1200505 0.0697572 -0.2418377), wk = 0.0625000
k( 5) = ( 0.1226857 0.3461333 -0.0459371), wk = 0.0625000
k( 6) = ( 0.1240033 0.3468988 0.2458884), wk = 0.0625000
k( 7) = ( 0.1200504 0.3446022 -0.6295883), wk = 0.0625000
k( 8) = ( 0.1213681 0.3453678 -0.3377627), wk = 0.0625000
k( 9) = ( 0.1187329 -0.4806984 0.2418378), wk = 0.0625000
k( 10) = ( 0.1200505 -0.4799328 0.5336634), wk = 0.0625000
k( 11) = ( 0.1160977 -0.4822295 -0.3418133), wk = 0.0625000
k( 12) = ( 0.1174153 -0.4814639 -0.0499877), wk = 0.0625000
k( 13) = ( 0.1200505 -0.2050878 0.1459128), wk = 0.0625000
k( 14) = ( 0.1213681 -0.2043223 0.4377384), wk = 0.0625000
k( 15) = ( 0.1174153 -0.2066189 -0.4377383), wk = 0.0625000
k( 16) = ( 0.1187329 -0.2058534 -0.1459127), wk = 0.0625000
k( 17) = ( 0.3614691 -0.0648079 -0.0459370), wk = 0.0625000
k( 18) = ( 0.3627867 -0.0640423 0.2458886), wk = 0.0625000
k( 19) = ( 0.3588338 -0.0663390 -0.6295882), wk = 0.0625000
k( 20) = ( 0.3601515 -0.0655734 -0.3377626), wk = 0.0625000
k( 21) = ( 0.3627867 0.2108027 -0.1418620), wk = 0.0625000
k( 22) = ( 0.3641043 0.2115682 0.1499636), wk = 0.0625000
k( 23) = ( 0.3601514 0.2092716 -0.7255131), wk = 0.0625000
k( 24) = ( 0.3614691 0.2100371 -0.4336876), wk = 0.0625000
k( 25) = ( 0.3588339 -0.6160290 0.1459130), wk = 0.0625000
k( 26) = ( 0.3601515 -0.6152635 0.4377385), wk = 0.0625000
k( 27) = ( 0.3561987 -0.6175601 -0.4377382), wk = 0.0625000
k( 28) = ( 0.3575163 -0.6167945 -0.1459126), wk = 0.0625000
k( 29) = ( 0.3601515 -0.3404184 0.0499880), wk = 0.0625000
k( 30) = ( 0.3614691 -0.3396529 0.3418135), wk = 0.0625000
k( 31) = ( 0.3575163 -0.3419495 -0.5336632), wk = 0.0625000
k( 32) = ( 0.3588339 -0.3411840 -0.2418376), wk = 0.0625000
extrapolated charge 10.76052, renormalised to 10.00000
total cpu time spent up to now is 7.26 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
total cpu time spent up to now is 8.19 secs
total energy = -25.47744715 Ry
Harris-Foulkes estimate = -25.91218087 Ry
estimated scf accuracy < 0.00269232 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.69E-05, avg # of iterations = 3.1
total cpu time spent up to now is 8.83 secs
total energy = -25.48275709 Ry
Harris-Foulkes estimate = -25.48371135 Ry
estimated scf accuracy < 0.00243512 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-05, avg # of iterations = 1.0
total cpu time spent up to now is 9.21 secs
total energy = -25.48267043 Ry
Harris-Foulkes estimate = -25.48285643 Ry
estimated scf accuracy < 0.00056797 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-06, avg # of iterations = 1.0
total cpu time spent up to now is 9.58 secs
total energy = -25.48259703 Ry
Harris-Foulkes estimate = -25.48269159 Ry
estimated scf accuracy < 0.00018863 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.89E-06, avg # of iterations = 2.1
total cpu time spent up to now is 10.00 secs
total energy = -25.48262221 Ry
Harris-Foulkes estimate = -25.48262566 Ry
estimated scf accuracy < 0.00000652 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.52E-08, avg # of iterations = 2.5
total cpu time spent up to now is 10.50 secs
total energy = -25.48262560 Ry
Harris-Foulkes estimate = -25.48262573 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-09, avg # of iterations = 1.8
total cpu time spent up to now is 10.90 secs
End of self-consistent calculation
k = 0.1214 0.0705 0.0500 ( 531 PWs) bands (ev):
-7.3958 2.1406 4.8134 4.8134 6.7360 9.2815 10.1558 10.1558
14.5877
k = 0.1227 0.0713 0.3418 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4545 8.4354 9.6020 11.6648
13.8031
k = 0.1187 0.0690-0.5337 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5748
15.8397
k = 0.1201 0.0698-0.2418 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.1227 0.3461-0.0459 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4545 8.4354 9.6020 11.6648
13.8031
k = 0.1240 0.3469 0.2459 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.1201 0.3446-0.6296 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.1214 0.3454-0.3378 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1187-0.4807 0.2418 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5748
15.8397
k = 0.1201-0.4799 0.5337 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.1161-0.4822-0.3418 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4151
k = 0.1174-0.4815-0.0500 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1201-0.2051 0.1459 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.1214-0.2043 0.4377 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1174-0.2066-0.4377 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1187-0.2059-0.1459 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.3615-0.0648-0.0459 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648
13.8031
k = 0.3628-0.0640 0.2459 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.3588-0.0663-0.6296 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.0656-0.3378 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.3628 0.2108-0.1419 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.3641 0.2116 0.1500 ( 522 PWs) bands (ev):
-6.3150 -0.6759 4.8048 4.8048 5.6084 8.3786 8.3786 9.7421
15.4921
k = 0.3602 0.2093-0.7255 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3615 0.2100-0.4337 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4151
k = 0.3588-0.6160 0.1459 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.6153 0.4377 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3562-0.6176-0.4377 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3575-0.6168-0.1459 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.3404 0.0500 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.3615-0.3397 0.3418 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4151
k = 0.3575-0.3419-0.5337 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3588-0.3412-0.2418 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5748
15.8397
the Fermi energy is 7.8950 ev
! total energy = -25.48262562 Ry
Harris-Foulkes estimate = -25.48262565 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.05293471 -0.03075844 -0.02180219
atom 2 type 1 force = 0.05293471 0.03075844 0.02180219
Total force = 0.091908 Total SCF correction = 0.000170
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 33.16
0.00030134 0.00008863 0.00006282 44.33 13.04 9.24
0.00008863 0.00020031 0.00003650 13.04 29.47 5.37
0.00006282 0.00003650 0.00017469 9.24 5.37 25.70
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
1.063153657 -0.004058962 -0.002877108
0.519241031 0.927767495 -0.002876979
0.519240947 0.301712817 0.877357885
new unit-cell volume = 299.4250 (a.u.)^3
new positions in cryst coord
As 0.280296977 0.280297011 0.280296989
As -0.280296977 -0.280297011 -0.280296989
new positions in cart coord (alat unit)
As 0.589082139 0.343481935 0.244307920
As -0.589082139 -0.343481935 -0.244307920
Ekin = 0.04390988 Ry T = 1123.7 K Etot = -25.43871574
new unit-cell volume = 299.42498 a.u.^3 ( 44.37020 Ang^3 )
CELL_PARAMETERS (alat)
1.063153657 -0.004058962 -0.002877108
0.519241031 0.927767495 -0.002876979
0.519240947 0.301712817 0.877357885
ATOMIC_POSITIONS (crystal)
As 0.280296977 0.280297011 0.280296989
As -0.280296977 -0.280297011 -0.280296989
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1179702 0.0688599 0.0489756), wk = 0.0625000
k( 2) = ( 0.1187413 0.0693100 0.3333109), wk = 0.0625000
k( 3) = ( 0.1164278 0.0679597 -0.5196949), wk = 0.0625000
k( 4) = ( 0.1171990 0.0684098 -0.2353596), wk = 0.0625000
k( 5) = ( 0.1187448 0.3376024 -0.0439002), wk = 0.0625000
k( 6) = ( 0.1195160 0.3380525 0.2404351), wk = 0.0625000
k( 7) = ( 0.1172025 0.3367022 -0.6125706), wk = 0.0625000
k( 8) = ( 0.1179737 0.3371523 -0.3282354), wk = 0.0625000
k( 9) = ( 0.1164208 -0.4686251 0.2347272), wk = 0.0625000
k( 10) = ( 0.1171920 -0.4681750 0.5190624), wk = 0.0625000
k( 11) = ( 0.1148784 -0.4695253 -0.3339433), wk = 0.0625000
k( 12) = ( 0.1156496 -0.4690752 -0.0496080), wk = 0.0625000
k( 13) = ( 0.1171955 -0.1998826 0.1418514), wk = 0.0625000
k( 14) = ( 0.1179667 -0.1994325 0.4261867), wk = 0.0625000
k( 15) = ( 0.1156531 -0.2007828 -0.4268191), wk = 0.0625000
k( 16) = ( 0.1164243 -0.2003327 -0.1424838), wk = 0.0625000
k( 17) = ( 0.3523646 -0.0626130 -0.0445326), wk = 0.0625000
k( 18) = ( 0.3531358 -0.0621629 0.2398027), wk = 0.0625000
k( 19) = ( 0.3508222 -0.0635132 -0.6132030), wk = 0.0625000
k( 20) = ( 0.3515934 -0.0630631 -0.3288678), wk = 0.0625000
k( 21) = ( 0.3531393 0.2061295 -0.1374084), wk = 0.0625000
k( 22) = ( 0.3539105 0.2065796 0.1469269), wk = 0.0625000
k( 23) = ( 0.3515969 0.2052293 -0.7060788), wk = 0.0625000
k( 24) = ( 0.3523681 0.2056794 -0.4217436), wk = 0.0625000
k( 25) = ( 0.3508153 -0.6000980 0.1412190), wk = 0.0625000
k( 26) = ( 0.3515864 -0.5996479 0.4255542), wk = 0.0625000
k( 27) = ( 0.3492729 -0.6009982 -0.4274515), wk = 0.0625000
k( 28) = ( 0.3500441 -0.6005481 -0.1431162), wk = 0.0625000
k( 29) = ( 0.3515899 -0.3313555 0.0483432), wk = 0.0625000
k( 30) = ( 0.3523611 -0.3309054 0.3326785), wk = 0.0625000
k( 31) = ( 0.3500476 -0.3322557 -0.5203273), wk = 0.0625000
k( 32) = ( 0.3508188 -0.3318056 -0.2359920), wk = 0.0625000
extrapolated charge 10.74849, renormalised to 10.00000
total cpu time spent up to now is 11.24 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 12.18 secs
total energy = -25.48340569 Ry
Harris-Foulkes estimate = -25.88981139 Ry
estimated scf accuracy < 0.00271794 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-05, avg # of iterations = 3.1
total cpu time spent up to now is 12.82 secs
total energy = -25.48873993 Ry
Harris-Foulkes estimate = -25.48967993 Ry
estimated scf accuracy < 0.00242584 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.43E-05, avg # of iterations = 1.0
total cpu time spent up to now is 13.20 secs
total energy = -25.48862763 Ry
Harris-Foulkes estimate = -25.48883840 Ry
estimated scf accuracy < 0.00056401 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.64E-06, avg # of iterations = 1.0
total cpu time spent up to now is 13.58 secs
total energy = -25.48859141 Ry
Harris-Foulkes estimate = -25.48865480 Ry
estimated scf accuracy < 0.00013559 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-06, avg # of iterations = 2.5
total cpu time spent up to now is 14.02 secs
total energy = -25.48860970 Ry
Harris-Foulkes estimate = -25.48861358 Ry
estimated scf accuracy < 0.00000735 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.35E-08, avg # of iterations = 2.3
total cpu time spent up to now is 14.50 secs
total energy = -25.48861213 Ry
Harris-Foulkes estimate = -25.48861222 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-09, avg # of iterations = 1.7
total cpu time spent up to now is 14.90 secs
End of self-consistent calculation
k = 0.1180 0.0689 0.0490 ( 531 PWs) bands (ev):
-7.6349 0.6492 4.2081 4.2110 5.7401 8.3137 9.1783 9.1966
13.4579
k = 0.1187 0.0693 0.3333 ( 522 PWs) bands (ev):
-6.7271 -1.8794 3.4754 4.2082 6.4761 7.1951 8.3135 10.5232
12.7041
k = 0.1164 0.0680-0.5197 ( 520 PWs) bands (ev):
-5.4463 -3.9915 3.4647 4.0757 5.2012 7.9216 9.0431 10.0223
14.8032
k = 0.1172 0.0684-0.2354 ( 525 PWs) bands (ev):
-7.1262 -1.1202 3.4693 4.6004 5.9311 8.4558 8.7497 10.4549
12.6471
k = 0.1187 0.3376-0.0439 ( 522 PWs) bands (ev):
-6.7271 -1.8794 3.4754 4.2081 6.4761 7.1951 8.3135 10.5231
12.7039
k = 0.1195 0.3381 0.2404 ( 519 PWs) bands (ev):
-6.3979 -1.5521 2.1532 2.8366 4.8356 8.3386 10.1762 10.5373
12.8428
k = 0.1172 0.3367-0.6126 ( 510 PWs) bands (ev):
-5.0460 -3.5394 1.1976 2.4204 5.3791 8.4359 10.8756 12.1370
13.1272
k = 0.1180 0.3372-0.3282 ( 521 PWs) bands (ev):
-5.7687 -3.2430 1.9105 4.2426 5.3501 8.7946 9.6220 10.7203
12.6986
k = 0.1164-0.4686 0.2347 ( 520 PWs) bands (ev):
-5.4463 -3.9914 3.4646 4.0756 5.2012 7.9215 9.0430 10.0221
14.8033
k = 0.1172-0.4682 0.5191 ( 510 PWs) bands (ev):
-5.0460 -3.5394 1.1975 2.4204 5.3791 8.4359 10.8756 12.1370
13.1271
k = 0.1149-0.4695-0.3339 ( 510 PWs) bands (ev):
-5.3009 -3.0404 1.5630 2.3727 3.7173 8.3759 11.8073 13.2715
13.5962
k = 0.1156-0.4691-0.0496 ( 521 PWs) bands (ev):
-5.7614 -3.2542 1.9154 4.2478 5.3439 8.7893 9.6205 10.7097
12.6929
k = 0.1172-0.1999 0.1419 ( 525 PWs) bands (ev):
-7.1262 -1.1201 3.4692 4.6004 5.9310 8.4558 8.7497 10.4550
12.6471
k = 0.1180-0.1994 0.4262 ( 521 PWs) bands (ev):
-5.7687 -3.2430 1.9106 4.2426 5.3502 8.7946 9.6221 10.7204
12.6986
k = 0.1157-0.2008-0.4268 ( 521 PWs) bands (ev):
-5.7614 -3.2543 1.9154 4.2478 5.3440 8.7895 9.6206 10.7097
12.6929
k = 0.1164-0.2003-0.1425 ( 525 PWs) bands (ev):
-7.1237 -1.1252 3.4653 4.6016 5.9409 8.4535 8.7476 10.4449
12.6473
k = 0.3524-0.0626-0.0445 ( 522 PWs) bands (ev):
-6.7265 -1.8728 3.4701 4.2043 6.4652 7.1844 8.3065 10.5385
12.7107
k = 0.3531-0.0622 0.2398 ( 519 PWs) bands (ev):
-6.4025 -1.5415 2.1477 2.8433 4.8321 8.3387 10.1648 10.5422
12.8489
k = 0.3508-0.0635-0.6132 ( 510 PWs) bands (ev):
-5.0546 -3.5320 1.1992 2.4227 5.3832 8.4498 10.8812 12.1237
13.1204
k = 0.3516-0.0631-0.3289 ( 521 PWs) bands (ev):
-5.7635 -3.2502 1.9165 4.2386 5.3499 8.8039 9.6022 10.7093
12.6937
k = 0.3531 0.2061-0.1374 ( 519 PWs) bands (ev):
-6.4025 -1.5416 2.1477 2.8434 4.8321 8.3386 10.1648 10.5421
12.8488
k = 0.3539 0.2066 0.1469 ( 522 PWs) bands (ev):
-6.5921 -1.7765 4.2690 4.2697 4.8357 7.3762 7.3910 8.3319
14.3964
k = 0.3516 0.2052-0.7061 ( 520 PWs) bands (ev):
-5.7545 -2.5524 1.3349 3.3520 4.9033 8.4166 8.8460 11.2794
14.3242
k = 0.3524 0.2057-0.4217 ( 510 PWs) bands (ev):
-5.3152 -3.0256 1.5633 2.3821 3.7195 8.3790 11.8087 13.2632
13.5946
k = 0.3508-0.6001 0.1412 ( 510 PWs) bands (ev):
-5.0546 -3.5320 1.1992 2.4227 5.3831 8.4498 10.8812 12.1237
13.1203
k = 0.3516-0.5996 0.4256 ( 520 PWs) bands (ev):
-5.7545 -2.5524 1.3349 3.3520 4.9032 8.4167 8.8460 11.2794
14.3243
k = 0.3493-0.6010-0.4275 ( 520 PWs) bands (ev):
-5.7524 -2.5492 1.3331 3.3444 4.8912 8.4162 8.8440 11.2950
14.3266
k = 0.3500-0.6005-0.1431 ( 510 PWs) bands (ev):
-5.0498 -3.5340 1.1982 2.4197 5.3813 8.4256 10.8801 12.1255
13.1366
k = 0.3516-0.3314 0.0483 ( 521 PWs) bands (ev):
-5.7635 -3.2502 1.9165 4.2385 5.3499 8.8038 9.6022 10.7093
12.6937
k = 0.3524-0.3309 0.3327 ( 510 PWs) bands (ev):
-5.3152 -3.0255 1.5633 2.3820 3.7196 8.3790 11.8088 13.2631
13.5946
k = 0.3500-0.3323-0.5203 ( 510 PWs) bands (ev):
-5.0498 -3.5340 1.1982 2.4198 5.3815 8.4257 10.8802 12.1254
13.1366
k = 0.3508-0.3318-0.2360 ( 520 PWs) bands (ev):
-5.4356 -3.9991 3.4567 4.0823 5.1874 7.9079 9.0355 10.0311
14.8077
the Fermi energy is 6.5305 ev
! total energy = -25.48861216 Ry
Harris-Foulkes estimate = -25.48861216 Ry
estimated scf accuracy < 8.0E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02088775 -0.01249692 -0.00888694
atom 2 type 1 force = 0.02088775 0.01249692 0.00888694
Total force = 0.036646 Total SCF correction = 0.000073
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -45.68
-0.00015346 0.00018739 0.00013324 -22.57 27.57 19.60
0.00018739 -0.00036068 0.00008175 27.57 -53.06 12.03
0.00013324 0.00008175 -0.00041749 19.60 12.03 -61.41
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
1.053195389 -0.000998553 -0.000703581
0.532984732 0.912803594 -0.000632364
0.532988121 0.309788568 0.860344733
new unit-cell volume = 285.2612 (a.u.)^3
new positions in cryst coord
As 0.275909856 0.275332679 0.275337656
As -0.275909856 -0.275332679 -0.275337656
new positions in cart coord (alat unit)
As 0.584086802 0.336345606 0.236517066
As -0.584086802 -0.336345606 -0.236517066
Ekin = 0.04765406 Ry T = 1306.5 K Etot = -25.44095810
new unit-cell volume = 285.26124 a.u.^3 ( 42.27135 Ang^3 )
CELL_PARAMETERS (alat)
1.053195389 -0.000998553 -0.000703581
0.532984732 0.912803594 -0.000632364
0.532988121 0.309788568 0.860344733
ATOMIC_POSITIONS (crystal)
As 0.275909856 0.275332679 0.275337656
As -0.275909856 -0.275332679 -0.275337656
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1187822 0.0676168 0.0473573), wk = 0.0625000
k( 2) = ( 0.1189763 0.0677047 0.3377866), wk = 0.0625000
k( 3) = ( 0.1183940 0.0674411 -0.5335013), wk = 0.0625000
k( 4) = ( 0.1185881 0.0675289 -0.2430720), wk = 0.0625000
k( 5) = ( 0.1189758 0.3413169 -0.0513152), wk = 0.0625000
k( 6) = ( 0.1191699 0.3414048 0.2391141), wk = 0.0625000
k( 7) = ( 0.1185876 0.3411412 -0.6321738), wk = 0.0625000
k( 8) = ( 0.1187817 0.3412290 -0.3417445), wk = 0.0625000
k( 9) = ( 0.1183950 -0.4797834 0.2447022), wk = 0.0625000
k( 10) = ( 0.1185891 -0.4796955 0.5351315), wk = 0.0625000
k( 11) = ( 0.1180068 -0.4799591 -0.3361564), wk = 0.0625000
k( 12) = ( 0.1182009 -0.4798712 -0.0457271), wk = 0.0625000
k( 13) = ( 0.1185886 -0.2060833 0.1460298), wk = 0.0625000
k( 14) = ( 0.1187827 -0.2059954 0.4364591), wk = 0.0625000
k( 15) = ( 0.1182004 -0.2062590 -0.4348289), wk = 0.0625000
k( 16) = ( 0.1183945 -0.2061712 -0.1443995), wk = 0.0625000
k( 17) = ( 0.3559588 -0.0709375 -0.0496850), wk = 0.0625000
k( 18) = ( 0.3561529 -0.0708497 0.2407444), wk = 0.0625000
k( 19) = ( 0.3555706 -0.0711133 -0.6305436), wk = 0.0625000
k( 20) = ( 0.3557647 -0.0710254 -0.3401143), wk = 0.0625000
k( 21) = ( 0.3561524 0.2027625 -0.1483574), wk = 0.0625000
k( 22) = ( 0.3563465 0.2028504 0.1420719), wk = 0.0625000
k( 23) = ( 0.3557642 0.2025868 -0.7292160), wk = 0.0625000
k( 24) = ( 0.3559583 0.2026747 -0.4387867), wk = 0.0625000
k( 25) = ( 0.3555717 -0.6183377 0.1476600), wk = 0.0625000
k( 26) = ( 0.3557658 -0.6182499 0.4380893), wk = 0.0625000
k( 27) = ( 0.3551835 -0.6185135 -0.4331986), wk = 0.0625000
k( 28) = ( 0.3553776 -0.6184256 -0.1427693), wk = 0.0625000
k( 29) = ( 0.3557653 -0.3446376 0.0489875), wk = 0.0625000
k( 30) = ( 0.3559594 -0.3445498 0.3394168), wk = 0.0625000
k( 31) = ( 0.3553771 -0.3448134 -0.5318711), wk = 0.0625000
k( 32) = ( 0.3555712 -0.3447255 -0.2414418), wk = 0.0625000
extrapolated charge 9.50350, renormalised to 10.00000
total cpu time spent up to now is 15.24 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 16.16 secs
total energy = -25.49454192 Ry
Harris-Foulkes estimate = -25.21954455 Ry
estimated scf accuracy < 0.00267992 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.8
total cpu time spent up to now is 16.74 secs
total energy = -25.49723036 Ry
Harris-Foulkes estimate = -25.49778009 Ry
estimated scf accuracy < 0.00121538 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.22E-05, avg # of iterations = 1.0
total cpu time spent up to now is 17.11 secs
total energy = -25.49723372 Ry
Harris-Foulkes estimate = -25.49731758 Ry
estimated scf accuracy < 0.00015831 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-06, avg # of iterations = 2.0
total cpu time spent up to now is 17.54 secs
total energy = -25.49725811 Ry
Harris-Foulkes estimate = -25.49725859 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.02E-08, avg # of iterations = 3.1
total cpu time spent up to now is 18.07 secs
total energy = -25.49725971 Ry
Harris-Foulkes estimate = -25.49725989 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-09, avg # of iterations = 1.4
total cpu time spent up to now is 18.45 secs
End of self-consistent calculation
k = 0.1188 0.0676 0.0474 ( 531 PWs) bands (ev):
-7.3392 1.2999 4.9288 5.0146 6.1800 9.2174 9.8900 9.9926
14.0217
k = 0.1190 0.0677 0.3378 ( 522 PWs) bands (ev):
-6.3722 -1.3152 3.7762 5.0343 7.3579 7.7803 8.7004 11.3747
13.3236
k = 0.1184 0.0674-0.5335 ( 520 PWs) bands (ev):
-4.9514 -3.5737 4.1913 4.3963 5.7723 8.6944 9.3692 10.3041
15.4017
k = 0.1186 0.0675-0.2431 ( 525 PWs) bands (ev):
-6.7929 -0.4261 4.1816 5.0299 6.3757 9.0851 9.5247 11.0059
13.0999
k = 0.1190 0.3413-0.0513 ( 522 PWs) bands (ev):
-6.3688 -1.3052 3.7713 5.0211 7.3397 7.7690 8.6902 11.3736
13.3162
k = 0.1192 0.3414 0.2391 ( 519 PWs) bands (ev):
-6.0302 -0.9755 2.5839 3.4807 5.0899 9.4066 11.1212 11.3996
13.3400
k = 0.1186 0.3411-0.6322 ( 510 PWs) bands (ev):
-4.5689 -2.9828 1.5750 2.6832 5.8565 9.2921 11.7898 12.9720
13.6368
k = 0.1188 0.3412-0.3417 ( 521 PWs) bands (ev):
-5.3238 -2.7015 2.4403 4.5550 5.7789 9.2227 10.5273 11.4422
13.2256
k = 0.1184-0.4798 0.2447 ( 520 PWs) bands (ev):
-4.9425 -3.5686 4.1748 4.3891 5.7571 8.6739 9.3577 10.2937
15.4193
k = 0.1186-0.4797 0.5351 ( 510 PWs) bands (ev):
-4.5640 -2.9833 1.5701 2.6821 5.8560 9.2768 11.7853 12.9667
13.6325
k = 0.1180-0.4800-0.3362 ( 510 PWs) bands (ev):
-4.8832 -2.3438 1.7234 2.9888 3.9767 9.2040 12.4721 13.9130
14.2462
k = 0.1182-0.4799-0.0457 ( 521 PWs) bands (ev):
-5.3496 -2.6441 2.4208 4.5139 5.8066 9.1817 10.4696 11.5056
13.2349
k = 0.1186-0.2061 0.1460 ( 525 PWs) bands (ev):
-6.7915 -0.4193 4.1648 5.0345 6.3707 9.0842 9.5138 11.0048
13.1001
k = 0.1188-0.2060 0.4365 ( 521 PWs) bands (ev):
-5.3258 -2.7068 2.4449 4.5614 5.7868 9.2204 10.5438 11.4461
13.2248
k = 0.1182-0.2063-0.4348 ( 521 PWs) bands (ev):
-5.3551 -2.6481 2.4223 4.5239 5.8164 9.1935 10.5004 11.5151
13.2400
k = 0.1184-0.2062-0.1444 ( 525 PWs) bands (ev):
-6.8005 -0.3722 4.1351 5.0387 6.3112 9.0494 9.5335 11.0609
13.1255
k = 0.3560-0.0709-0.0497 ( 522 PWs) bands (ev):
-6.3624 -1.3155 3.7926 4.9994 7.3536 7.7858 8.7047 11.2612
13.2961
k = 0.3562-0.0708 0.2407 ( 519 PWs) bands (ev):
-6.0049 -1.0309 2.5908 3.4936 5.0961 9.3951 11.1454 11.3495
13.2921
k = 0.3556-0.0711-0.6305 ( 510 PWs) bands (ev):
-4.5244 -3.0126 1.5750 2.6573 5.8130 9.2300 11.7827 13.0481
13.6528
k = 0.3558-0.0710-0.3401 ( 521 PWs) bands (ev):
-5.3359 -2.6513 2.3986 4.5491 5.7613 9.1268 10.5326 11.5099
13.2226
k = 0.3562 0.2028-0.1484 ( 519 PWs) bands (ev):
-6.0048 -1.0297 2.5825 3.5096 5.0915 9.3891 11.1336 11.3416
13.2911
k = 0.3563 0.2029 0.1421 ( 522 PWs) bands (ev):
-6.1986 -1.6437 5.0718 5.1199 6.0166 7.9390 8.0051 8.9895
15.1496
k = 0.3558 0.2026-0.7292 ( 520 PWs) bands (ev):
-5.2662 -2.2678 1.7446 4.0597 5.4533 9.4537 9.5275 12.3395
14.8028
k = 0.3560 0.2027-0.4388 ( 510 PWs) bands (ev):
-4.8199 -2.4263 1.7264 3.0075 3.9349 9.1934 12.4484 13.8955
14.3368
k = 0.3556-0.6183 0.1477 ( 510 PWs) bands (ev):
-4.5216 -3.0081 1.5731 2.6515 5.8019 9.2173 11.7875 13.0464
13.6482
k = 0.3558-0.6182 0.4381 ( 520 PWs) bands (ev):
-5.2635 -2.2658 1.7488 4.0466 5.4422 9.4588 9.5177 12.3473
14.8255
k = 0.3552-0.6185-0.4332 ( 520 PWs) bands (ev):
-5.2676 -2.2775 1.7720 4.0468 5.4717 9.4824 9.4980 12.2803
14.8874
k = 0.3554-0.6184-0.1428 ( 510 PWs) bands (ev):
-4.5346 -2.9998 1.5643 2.6697 5.8023 9.3039 11.7677 13.0258
13.5710
k = 0.3558-0.3446 0.0490 ( 521 PWs) bands (ev):
-5.3323 -2.6526 2.4018 4.5454 5.7594 9.1127 10.5178 11.5038
13.2174
k = 0.3560-0.3445 0.3394 ( 510 PWs) bands (ev):
-4.8160 -2.4267 1.7268 2.9901 3.9424 9.1937 12.4496 13.8880
14.3350
k = 0.3554-0.3448-0.5319 ( 510 PWs) bands (ev):
-4.5325 -3.0049 1.5614 2.6745 5.8126 9.3011 11.7593 13.0224
13.5708
k = 0.3556-0.3447-0.2414 ( 520 PWs) bands (ev):
-4.9768 -3.5120 4.1685 4.3408 5.7829 8.6970 9.3607 10.2136
15.4652
the Fermi energy is 7.7197 ev
! total energy = -25.49725975 Ry
Harris-Foulkes estimate = -25.49725975 Ry
estimated scf accuracy < 5.0E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00964370 -0.00424621 -0.00282734
atom 2 type 1 force = 0.00964370 0.00424621 0.00282734
Total force = 0.015429 Total SCF correction = 0.000049
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -22.01
-0.00003831 0.00009976 0.00006956 -5.64 14.68 10.23
0.00009976 -0.00019332 0.00002371 14.68 -28.44 3.49
0.00006956 0.00002371 -0.00021732 10.23 3.49 -31.97
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
1.055086652 0.004363015 0.003068088
0.549664170 0.912577549 0.002895064
0.549644010 0.319015279 0.859497673
new unit-cell volume = 283.7261 (a.u.)^3
new positions in cryst coord
As 0.266719458 0.275330248 0.277246919
As -0.266719458 -0.275330248 -0.277246919
new positions in cart coord (alat unit)
As 0.585138421 0.340869907 0.239908500
As -0.585138421 -0.340869907 -0.239908500
Ekin = 0.02805445 Ry T = 1225.9 K Etot = -25.46920530
new unit-cell volume = 283.72609 a.u.^3 ( 42.04387 Ang^3 )
CELL_PARAMETERS (alat)
1.055086652 0.004363015 0.003068088
0.549664170 0.912577549 0.002895064
0.549644010 0.319015279 0.859497673
ATOMIC_POSITIONS (crystal)
As 0.266719458 0.275330248 0.277246919
As -0.266719458 -0.275330248 -0.277246919
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1180695 0.0657145 0.0455381), wk = 0.0625000
k( 2) = ( 0.1172234 0.0652992 0.3371009), wk = 0.0625000
k( 3) = ( 0.1197618 0.0665451 -0.5375876), wk = 0.0625000
k( 4) = ( 0.1189156 0.0661298 -0.2460247), wk = 0.0625000
k( 5) = ( 0.1172283 0.3404924 -0.0559118), wk = 0.0625000
k( 6) = ( 0.1163821 0.3400771 0.2356510), wk = 0.0625000
k( 7) = ( 0.1189205 0.3413230 -0.6390374), wk = 0.0625000
k( 8) = ( 0.1180744 0.3409077 -0.3474746), wk = 0.0625000
k( 9) = ( 0.1197520 -0.4838412 0.2484379), wk = 0.0625000
k( 10) = ( 0.1189059 -0.4842566 0.5400007), wk = 0.0625000
k( 11) = ( 0.1214443 -0.4830106 -0.3346878), wk = 0.0625000
k( 12) = ( 0.1205982 -0.4834259 -0.0431250), wk = 0.0625000
k( 13) = ( 0.1189108 -0.2090634 0.1469880), wk = 0.0625000
k( 14) = ( 0.1180647 -0.2094787 0.4385508), wk = 0.0625000
k( 15) = ( 0.1206030 -0.2082327 -0.4361377), wk = 0.0625000
k( 16) = ( 0.1197569 -0.2086480 -0.1445748), wk = 0.0625000
k( 17) = ( 0.3558959 -0.0772190 -0.0534987), wk = 0.0625000
k( 18) = ( 0.3550498 -0.0776344 0.2380641), wk = 0.0625000
k( 19) = ( 0.3575882 -0.0763884 -0.6366243), wk = 0.0625000
k( 20) = ( 0.3567420 -0.0768037 -0.3450615), wk = 0.0625000
k( 21) = ( 0.3550547 0.1975588 -0.1549486), wk = 0.0625000
k( 22) = ( 0.3542086 0.1971435 0.1366142), wk = 0.0625000
k( 23) = ( 0.3567469 0.1983895 -0.7380742), wk = 0.0625000
k( 24) = ( 0.3559008 0.1979742 -0.4465114), wk = 0.0625000
k( 25) = ( 0.3575785 -0.6267748 0.1494011), wk = 0.0625000
k( 26) = ( 0.3567323 -0.6271901 0.4409639), wk = 0.0625000
k( 27) = ( 0.3592707 -0.6259441 -0.4337245), wk = 0.0625000
k( 28) = ( 0.3584246 -0.6263595 -0.1421617), wk = 0.0625000
k( 29) = ( 0.3567372 -0.3519969 0.0479512), wk = 0.0625000
k( 30) = ( 0.3558911 -0.3524122 0.3395140), wk = 0.0625000
k( 31) = ( 0.3584294 -0.3511663 -0.5351744), wk = 0.0625000
k( 32) = ( 0.3575833 -0.3515816 -0.2436116), wk = 0.0625000
extrapolated charge 9.94590, renormalised to 10.00000
total cpu time spent up to now is 18.79 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 19.69 secs
total energy = -25.49848246 Ry
Harris-Foulkes estimate = -25.46794440 Ry
estimated scf accuracy < 0.00022794 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.28E-06, avg # of iterations = 2.0
total cpu time spent up to now is 20.16 secs
total energy = -25.49855258 Ry
Harris-Foulkes estimate = -25.49857034 Ry
estimated scf accuracy < 0.00003626 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 1.6
total cpu time spent up to now is 20.55 secs
total energy = -25.49855707 Ry
Harris-Foulkes estimate = -25.49855736 Ry
estimated scf accuracy < 0.00000153 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.53E-08, avg # of iterations = 2.3
total cpu time spent up to now is 21.01 secs
End of self-consistent calculation
k = 0.1181 0.0657 0.0455 ( 531 PWs) bands (ev):
-7.2855 1.2707 5.1889 5.2267 6.1206 9.4452 9.9942 10.1336
14.0760
k = 0.1172 0.0653 0.3371 ( 522 PWs) bands (ev):
-6.3209 -1.2255 3.7661 5.2231 7.5362 7.8391 8.7530 11.3630
13.5774
k = 0.1198 0.0665-0.5376 ( 520 PWs) bands (ev):
-4.9194 -3.4137 4.3177 4.4312 5.8328 8.8060 9.3310 10.0708
15.1591
k = 0.1189 0.0661-0.2460 ( 525 PWs) bands (ev):
-6.7301 -0.2827 4.3791 4.9357 6.4398 8.9681 9.6764 10.9975
13.1441
k = 0.1172 0.3405-0.0559 ( 522 PWs) bands (ev):
-6.3083 -1.2128 3.7352 5.2167 7.5083 7.8168 8.7029 11.3936
13.5213
k = 0.1164 0.3401 0.2357 ( 519 PWs) bands (ev):
-5.9658 -1.0152 2.6967 3.7267 5.0372 9.8623 11.3315 11.5166
13.2109
k = 0.1189 0.3413-0.6390 ( 510 PWs) bands (ev):
-4.4780 -2.9124 1.6492 2.6746 5.9440 9.4269 12.0603 13.1211
13.5115
k = 0.1181 0.3409-0.3475 ( 521 PWs) bands (ev):
-5.2582 -2.5384 2.4854 4.5507 5.7931 9.0649 10.6285 11.6880
13.1836
k = 0.1198-0.4838 0.2484 ( 520 PWs) bands (ev):
-4.8613 -3.4500 4.2797 4.4133 5.8086 8.7684 9.2896 10.0567
15.2053
k = 0.1189-0.4843 0.5400 ( 510 PWs) bands (ev):
-4.4440 -2.9458 1.6479 2.6649 5.9596 9.3661 12.1089 13.1208
13.4596
k = 0.1214-0.4830-0.3347 ( 510 PWs) bands (ev):
-4.7398 -2.3712 1.7555 3.2094 3.9052 9.5257 12.4374 13.6954
14.2476
k = 0.1206-0.4834-0.0431 ( 521 PWs) bands (ev):
-5.2453 -2.5540 2.5724 4.4365 5.7986 9.0237 10.5526 11.6686
13.2872
k = 0.1189-0.2091 0.1470 ( 525 PWs) bands (ev):
-6.7235 -0.2819 4.3498 4.9683 6.3975 8.9866 9.6725 10.9729
13.1038
k = 0.1181-0.2095 0.4386 ( 521 PWs) bands (ev):
-5.2648 -2.5477 2.4863 4.5754 5.8277 9.0363 10.6626 11.7326
13.1501
k = 0.1206-0.2082-0.4361 ( 521 PWs) bands (ev):
-5.2712 -2.5377 2.5443 4.4708 5.8492 9.0164 10.6129 11.7508
13.2558
k = 0.1198-0.2086-0.1446 ( 525 PWs) bands (ev):
-6.7262 -0.2635 4.3728 5.0508 6.1339 9.0018 9.8329 10.9868
12.9796
k = 0.3559-0.0772-0.0535 ( 522 PWs) bands (ev):
-6.2742 -1.2685 3.6583 5.3266 7.6388 7.8100 8.5781 11.3202
13.3209
k = 0.3550-0.0776 0.2381 ( 519 PWs) bands (ev):
-5.9369 -1.0228 2.6846 3.6965 5.0418 9.6534 11.3313 11.5171
13.3256
k = 0.3576-0.0764-0.6366 ( 510 PWs) bands (ev):
-4.4895 -2.8107 1.6331 2.6222 5.7299 9.4571 11.8127 13.1004
13.7299
k = 0.3567-0.0768-0.3451 ( 521 PWs) bands (ev):
-5.2269 -2.5407 2.5615 4.4653 5.6113 9.0280 10.6566 11.5435
13.3899
k = 0.3551 0.1976-0.1549 ( 519 PWs) bands (ev):
-5.9406 -1.0049 2.6656 3.7185 5.0313 9.6113 11.3035 11.5143
13.3652
k = 0.3542 0.1971 0.1366 ( 522 PWs) bands (ev):
-6.1409 -1.8048 5.2623 5.4816 6.4166 7.9846 8.2115 9.1018
15.2184
k = 0.3567 0.1984-0.7381 ( 520 PWs) bands (ev):
-5.2012 -2.3149 1.8889 4.2568 5.5327 9.6390 9.7518 12.5579
14.7734
k = 0.3559 0.1980-0.4465 ( 510 PWs) bands (ev):
-4.7720 -2.2036 1.6019 3.2132 3.8593 9.2993 12.4218 13.8972
14.3160
k = 0.3576-0.6268 0.1494 ( 510 PWs) bands (ev):
-4.4791 -2.8045 1.6323 2.6055 5.6976 9.4274 11.8420 13.0864
13.7224
k = 0.3567-0.6272 0.4410 ( 520 PWs) bands (ev):
-5.1863 -2.3237 1.8833 4.2454 5.5159 9.6250 9.7526 12.5862
14.8025
k = 0.3593-0.6259-0.4337 ( 520 PWs) bands (ev):
-5.1522 -2.4099 1.8468 4.3275 5.6373 9.5348 9.8315 12.5332
14.8317
k = 0.3584-0.6264-0.1422 ( 510 PWs) bands (ev):
-4.3993 -2.9437 1.6522 2.6146 5.7892 9.4306 12.0902 13.0847
13.4587
k = 0.3567-0.3520 0.0480 ( 521 PWs) bands (ev):
-5.2071 -2.5668 2.5913 4.4554 5.5943 9.0083 10.6327 11.4976
13.3907
k = 0.3559-0.3524 0.3395 ( 510 PWs) bands (ev):
-4.7378 -2.2561 1.6287 3.1833 3.8653 9.3272 12.4137 13.8448
14.3244
k = 0.3584-0.3512-0.5352 ( 510 PWs) bands (ev):
-4.3738 -2.9846 1.6515 2.6216 5.8356 9.3964 12.1133 13.0833
13.4360
k = 0.3576-0.3516-0.2436 ( 520 PWs) bands (ev):
-4.7482 -3.5639 4.1620 4.4168 5.9096 8.8055 9.2327 9.9592
15.3688
the Fermi energy is 7.7586 ev
! total energy = -25.49855733 Ry
Harris-Foulkes estimate = -25.49855739 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00390867 -0.00201459 -0.00189971
atom 2 type 1 force = -0.00390867 0.00201459 0.00189971
Total force = 0.006774 Total SCF correction = 0.000275
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -22.04
-0.00011071 0.00003273 0.00002803 -16.29 4.81 4.12
0.00003273 -0.00016057 0.00000166 4.81 -23.62 0.24
0.00002803 0.00000166 -0.00017829 4.12 0.24 -26.23
Entering Dynamics; it = 6 time = 0.03630 pico-seconds
new lattice vectors (alat unit) :
1.057862781 0.010286721 0.007120620
0.567270154 0.911289680 0.006486860
0.567130048 0.317445404 0.857282976
new unit-cell volume = 281.4386 (a.u.)^3
new positions in cryst coord
As 0.266828495 0.275383153 0.277283607
As -0.266828495 -0.275383153 -0.277283607
new positions in cart coord (alat unit)
As 0.595740442 0.341721022 0.241396872
As -0.595740442 -0.341721022 -0.241396872
Ekin = 0.01813697 Ry T = 1108.0 K Etot = -25.48042036
new unit-cell volume = 281.43857 a.u.^3 ( 41.70489 Ang^3 )
CELL_PARAMETERS (alat)
1.057862781 0.010286721 0.007120620
0.567270154 0.911289680 0.006486860
0.567130048 0.317445404 0.857282976
ATOMIC_POSITIONS (crystal)
As 0.266828495 0.275383153 0.277283607
As -0.266828495 -0.275383153 -0.277283607
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1172415 0.0638689 0.0445990), wk = 0.0625000
k( 2) = ( 0.1152761 0.0630050 0.3378381), wk = 0.0625000
k( 3) = ( 0.1211724 0.0655967 -0.5418793), wk = 0.0625000
k( 4) = ( 0.1192069 0.0647328 -0.2486402), wk = 0.0625000
k( 5) = ( 0.1152345 0.3401736 -0.0563868), wk = 0.0625000
k( 6) = ( 0.1132690 0.3393097 0.2368523), wk = 0.0625000
k( 7) = ( 0.1191653 0.3419014 -0.6428651), wk = 0.0625000
k( 8) = ( 0.1171999 0.3410375 -0.3496259), wk = 0.0625000
k( 9) = ( 0.1212556 -0.4887405 0.2465705), wk = 0.0625000
k( 10) = ( 0.1192902 -0.4896044 0.5398096), wk = 0.0625000
k( 11) = ( 0.1251865 -0.4870127 -0.3399077), wk = 0.0625000
k( 12) = ( 0.1232210 -0.4878766 -0.0466686), wk = 0.0625000
k( 13) = ( 0.1192486 -0.2124358 0.1455847), wk = 0.0625000
k( 14) = ( 0.1172831 -0.2132997 0.4388239), wk = 0.0625000
k( 15) = ( 0.1231794 -0.2107080 -0.4408935), wk = 0.0625000
k( 16) = ( 0.1212140 -0.2115719 -0.1476544), wk = 0.0625000
k( 17) = ( 0.3556970 -0.0838340 -0.0584565), wk = 0.0625000
k( 18) = ( 0.3537316 -0.0846979 0.2347827), wk = 0.0625000
k( 19) = ( 0.3596279 -0.0821062 -0.6449347), wk = 0.0625000
k( 20) = ( 0.3576624 -0.0829701 -0.3516956), wk = 0.0625000
k( 21) = ( 0.3536900 0.1924707 -0.1594422), wk = 0.0625000
k( 22) = ( 0.3517245 0.1916068 0.1337969), wk = 0.0625000
k( 23) = ( 0.3576208 0.1941985 -0.7459205), wk = 0.0625000
k( 24) = ( 0.3556554 0.1933346 -0.4526814), wk = 0.0625000
k( 25) = ( 0.3597111 -0.6364434 0.1435151), wk = 0.0625000
k( 26) = ( 0.3577457 -0.6373074 0.4367542), wk = 0.0625000
k( 27) = ( 0.3636420 -0.6347156 -0.4429631), wk = 0.0625000
k( 28) = ( 0.3616765 -0.6355795 -0.1497240), wk = 0.0625000
k( 29) = ( 0.3577041 -0.3601387 0.0425293), wk = 0.0625000
k( 30) = ( 0.3557386 -0.3610026 0.3357684), wk = 0.0625000
k( 31) = ( 0.3616349 -0.3584109 -0.5439489), wk = 0.0625000
k( 32) = ( 0.3596695 -0.3592748 -0.2507098), wk = 0.0625000
extrapolated charge 9.91872, renormalised to 10.00000
total cpu time spent up to now is 21.35 secs
per-process dynamical memory: 4.1 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 22.20 secs
total energy = -25.49871959 Ry
Harris-Foulkes estimate = -25.45268083 Ry
estimated scf accuracy < 0.00007297 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.30E-07, avg # of iterations = 2.8
total cpu time spent up to now is 22.73 secs
total energy = -25.49878819 Ry
Harris-Foulkes estimate = -25.49880545 Ry
estimated scf accuracy < 0.00003764 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.76E-07, avg # of iterations = 1.1
total cpu time spent up to now is 23.11 secs
total energy = -25.49879077 Ry
Harris-Foulkes estimate = -25.49879203 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 1.0
total cpu time spent up to now is 23.49 secs
total energy = -25.49879066 Ry
Harris-Foulkes estimate = -25.49879101 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-09, avg # of iterations = 2.9
total cpu time spent up to now is 24.00 secs
End of self-consistent calculation
k = 0.1172 0.0639 0.0446 ( 531 PWs) bands (ev):
-7.2766 1.3455 5.3674 5.3926 6.1616 9.5571 10.0902 10.3013
14.2950
k = 0.1153 0.0630 0.3378 ( 522 PWs) bands (ev):
-6.3082 -1.1219 3.7355 5.3409 7.7762 7.9786 8.9620 11.4332
13.7447
k = 0.1212 0.0656-0.5419 ( 520 PWs) bands (ev):
-4.8817 -3.3276 4.3100 4.5156 6.0010 8.9461 9.4928 10.0016
15.0555
k = 0.1192 0.0647-0.2486 ( 525 PWs) bands (ev):
-6.7052 -0.1436 4.5278 4.9410 6.4254 9.0528 9.7882 11.1192
13.2549
k = 0.1152 0.3402-0.0564 ( 522 PWs) bands (ev):
-6.2983 -1.1158 3.7074 5.3440 7.7592 7.9656 8.9201 11.4687
13.6963
k = 0.1133 0.3393 0.2369 ( 519 PWs) bands (ev):
-5.9498 -0.9546 2.7694 3.8301 5.1754 10.0252 11.6082 11.7029
13.4024
k = 0.1192 0.3419-0.6429 ( 510 PWs) bands (ev):
-4.4292 -2.8329 1.7166 2.6982 6.0282 9.6396 12.1756 13.2655
13.5630
k = 0.1172 0.3410-0.3496 ( 521 PWs) bands (ev):
-5.2317 -2.4163 2.5179 4.6412 5.7704 9.1416 10.8443 11.9184
13.3493
k = 0.1213-0.4887 0.2466 ( 520 PWs) bands (ev):
-4.8283 -3.3707 4.2859 4.5044 5.9866 8.9245 9.4572 9.9992
15.0810
k = 0.1193-0.4896 0.5398 ( 510 PWs) bands (ev):
-4.3973 -2.8675 1.7197 2.6885 6.0438 9.5870 12.2283 13.2628
13.5252
k = 0.1252-0.4870-0.3399 ( 510 PWs) bands (ev):
-4.6385 -2.3421 1.8196 3.2806 3.9534 9.5561 12.5257 13.7863
14.3613
k = 0.1232-0.4879-0.0467 ( 521 PWs) bands (ev):
-5.1759 -2.4831 2.6353 4.5464 5.7547 9.0394 10.7278 11.7905
13.3671
k = 0.1192-0.2124 0.1456 ( 525 PWs) bands (ev):
-6.6992 -0.1495 4.5073 4.9749 6.3909 9.0682 9.7931 11.0957
13.2125
k = 0.1173-0.2133 0.4388 ( 521 PWs) bands (ev):
-5.2358 -2.4221 2.5147 4.6629 5.7962 9.1134 10.8698 11.9522
13.3161
k = 0.1232-0.2107-0.4409 ( 521 PWs) bands (ev):
-5.1989 -2.4607 2.6043 4.5727 5.7958 9.0220 10.7639 11.8700
13.3304
k = 0.1212-0.2116-0.1477 ( 525 PWs) bands (ev):
-6.6861 -0.1169 4.4551 5.0704 6.1582 9.0589 9.8917 11.0512
13.0589
k = 0.3557-0.0838-0.0585 ( 522 PWs) bands (ev):
-6.2499 -1.0976 3.5991 5.3679 7.7607 7.8783 8.7284 11.4450
13.4973
k = 0.3537-0.0847 0.2348 ( 519 PWs) bands (ev):
-5.9398 -0.9280 2.6998 3.9038 5.1439 9.8002 11.5529 11.6917
13.5450
k = 0.3596-0.0821-0.6449 ( 510 PWs) bands (ev):
-4.4827 -2.6904 1.7168 2.6388 5.7851 9.7175 12.0300 13.2280
13.7948
k = 0.3577-0.0830-0.3517 ( 521 PWs) bands (ev):
-5.1602 -2.4249 2.6056 4.5044 5.5593 9.0768 10.7045 11.6743
13.4961
k = 0.3537 0.1925-0.1594 ( 519 PWs) bands (ev):
-5.9451 -0.9095 2.6882 3.9134 5.1354 9.7657 11.5339 11.6955
13.5901
k = 0.3517 0.1916 0.1338 ( 522 PWs) bands (ev):
-6.1788 -1.7781 5.4717 5.6274 6.7013 8.1614 8.4791 9.3462
15.2939
k = 0.3576 0.1942-0.7459 ( 520 PWs) bands (ev):
-5.2395 -2.2360 1.9600 4.4313 5.7511 9.8624 9.9978 12.7415
14.8349
k = 0.3557 0.1933-0.4527 ( 510 PWs) bands (ev):
-4.7463 -2.1244 1.6615 3.3935 3.8889 9.3657 12.5413 14.0662
14.3986
k = 0.3597-0.6364 0.1435 ( 510 PWs) bands (ev):
-4.4763 -2.6864 1.7174 2.6274 5.7615 9.6992 12.0591 13.2106
13.7932
k = 0.3577-0.6373 0.4368 ( 520 PWs) bands (ev):
-5.2266 -2.2448 1.9498 4.4290 5.7416 9.8330 10.0181 12.7677
14.8410
k = 0.3636-0.6347-0.4430 ( 520 PWs) bands (ev):
-5.1771 -2.3012 1.9345 4.4114 5.7691 9.7382 10.0579 12.8196
14.9739
k = 0.3617-0.6356-0.1497 ( 510 PWs) bands (ev):
-4.3671 -2.8158 1.7062 2.6194 5.8421 9.5697 12.2766 13.1397
13.5794
k = 0.3577-0.3601 0.0425 ( 521 PWs) bands (ev):
-5.1411 -2.4536 2.6337 4.5002 5.5439 9.0659 10.6940 11.6285
13.4984
k = 0.3557-0.3610 0.3358 ( 510 PWs) bands (ev):
-4.7109 -2.1812 1.6892 3.3751 3.8890 9.3901 12.5318 14.0180
14.4073
k = 0.3616-0.3584-0.5439 ( 510 PWs) bands (ev):
-4.3407 -2.8551 1.7082 2.6218 5.8800 9.5350 12.3019 13.1416
13.5580
k = 0.3597-0.3593-0.2507 ( 520 PWs) bands (ev):
-4.6406 -3.4791 4.1317 4.4384 5.9650 8.8156 9.3146 9.8968
15.2987
the Fermi energy is 7.8241 ev
! total energy = -25.49879089 Ry
Harris-Foulkes estimate = -25.49879090 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00318953 -0.00282012 -0.00293405
atom 2 type 1 force = -0.00318953 0.00282012 0.00293405
Total force = 0.007312 Total SCF correction = 0.000105
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -12.06
-0.00008555 -0.00004642 -0.00003210 -12.59 -6.83 -4.72
-0.00004642 -0.00007550 0.00001108 -6.83 -11.11 1.63
-0.00003210 0.00001108 -0.00008491 -4.72 1.63 -12.49
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
1.060767034 0.007356392 0.004859728
0.561826996 0.909146917 0.003821116
0.561585588 0.316970797 0.854330041
new unit-cell volume = 281.6445 (a.u.)^3
new positions in cryst coord
As 0.267151452 0.275253860 0.277070707
As -0.267151452 -0.275253860 -0.277070707
new positions in cart coord (alat unit)
As 0.593629419 0.340034791 0.239059889
As -0.593629419 -0.340034791 -0.239059889
Ekin = 0.00762331 Ry T = 967.9 K Etot = -25.49116758
new unit-cell volume = 281.64449 a.u.^3 ( 41.73541 Ang^3 )
CELL_PARAMETERS (alat)
1.060767034 0.007356392 0.004859728
0.561826996 0.909146917 0.003821116
0.561585588 0.316970797 0.854330041
ATOMIC_POSITIONS (crystal)
As 0.267151452 0.275253860 0.277070707
As -0.267151452 -0.275253860 -0.277070707
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1171821 0.0648863 0.0452110), wk = 0.0625000
k( 2) = ( 0.1158396 0.0644817 0.3388706), wk = 0.0625000
k( 3) = ( 0.1198672 0.0656954 -0.5421081), wk = 0.0625000
k( 4) = ( 0.1185247 0.0652909 -0.2484485), wk = 0.0625000
k( 5) = ( 0.1157313 0.3411928 -0.0563496), wk = 0.0625000
k( 6) = ( 0.1143887 0.3407882 0.2373100), wk = 0.0625000
k( 7) = ( 0.1184163 0.3420020 -0.6436687), wk = 0.0625000
k( 8) = ( 0.1170738 0.3415974 -0.3500092), wk = 0.0625000
k( 9) = ( 0.1200839 -0.4877268 0.2483323), wk = 0.0625000
k( 10) = ( 0.1187414 -0.4881314 0.5419919), wk = 0.0625000
k( 11) = ( 0.1227690 -0.4869176 -0.3389869), wk = 0.0625000
k( 12) = ( 0.1214265 -0.4873222 -0.0453273), wk = 0.0625000
k( 13) = ( 0.1186330 -0.2114203 0.1467717), wk = 0.0625000
k( 14) = ( 0.1172905 -0.2118248 0.4404312), wk = 0.0625000
k( 15) = ( 0.1213181 -0.2106111 -0.4405475), wk = 0.0625000
k( 16) = ( 0.1199756 -0.2110157 -0.1468879), wk = 0.0625000
k( 17) = ( 0.3543399 -0.0812431 -0.0564658), wk = 0.0625000
k( 18) = ( 0.3529973 -0.0816477 0.2371937), wk = 0.0625000
k( 19) = ( 0.3570250 -0.0804340 -0.6437850), wk = 0.0625000
k( 20) = ( 0.3556824 -0.0808386 -0.3501254), wk = 0.0625000
k( 21) = ( 0.3528890 0.1950634 -0.1580265), wk = 0.0625000
k( 22) = ( 0.3515464 0.1946588 0.1356331), wk = 0.0625000
k( 23) = ( 0.3555741 0.1958726 -0.7453456), wk = 0.0625000
k( 24) = ( 0.3542315 0.1954680 -0.4516861), wk = 0.0625000
k( 25) = ( 0.3572417 -0.6338562 0.1466554), wk = 0.0625000
k( 26) = ( 0.3558991 -0.6342608 0.4403150), wk = 0.0625000
k( 27) = ( 0.3599268 -0.6330470 -0.4406637), wk = 0.0625000
k( 28) = ( 0.3585842 -0.6334516 -0.1470042), wk = 0.0625000
k( 29) = ( 0.3557908 -0.3575497 0.0450948), wk = 0.0625000
k( 30) = ( 0.3544482 -0.3579543 0.3387544), wk = 0.0625000
k( 31) = ( 0.3584759 -0.3567405 -0.5422244), wk = 0.0625000
k( 32) = ( 0.3571333 -0.3571451 -0.2485648), wk = 0.0625000
extrapolated charge 10.00731, renormalised to 10.00000
total cpu time spent up to now is 24.34 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.08E-08, avg # of iterations = 1.1
total cpu time spent up to now is 25.45 secs
total energy = -25.49894368 Ry
Harris-Foulkes estimate = -25.50310119 Ry
estimated scf accuracy < 0.00000508 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 25.90 secs
total energy = -25.49894490 Ry
Harris-Foulkes estimate = -25.49894517 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.89E-09, avg # of iterations = 1.9
total cpu time spent up to now is 26.31 secs
End of self-consistent calculation
k = 0.1172 0.0649 0.0452 ( 531 PWs) bands (ev):
-7.2720 1.3526 5.3058 5.3881 6.1724 9.5472 10.0654 10.2949
14.2703
k = 0.1158 0.0645 0.3389 ( 522 PWs) bands (ev):
-6.2965 -1.1265 3.7553 5.3087 7.7120 7.9504 8.9093 11.4098
13.6992
k = 0.1199 0.0657-0.5421 ( 520 PWs) bands (ev):
-4.8719 -3.3280 4.3149 4.4787 5.9592 8.9179 9.4443 10.0130
15.1440
k = 0.1185 0.0653-0.2484 ( 525 PWs) bands (ev):
-6.7043 -0.1441 4.4766 4.9667 6.4226 9.0460 9.7688 11.1229
13.2351
k = 0.1157 0.3412-0.0563 ( 522 PWs) bands (ev):
-6.2887 -1.1224 3.7290 5.3184 7.6990 7.9380 8.8747 11.4487
13.6560
k = 0.1144 0.3408 0.2373 ( 519 PWs) bands (ev):
-5.9350 -0.9694 2.7450 3.8461 5.1439 9.9737 11.5525 11.6458
13.3630
k = 0.1184 0.3420-0.6437 ( 510 PWs) bands (ev):
-4.4143 -2.8403 1.7046 2.6837 5.9769 9.5903 12.1697 13.2727
13.5736
k = 0.1171 0.3416-0.3500 ( 521 PWs) bands (ev):
-5.2272 -2.4166 2.5171 4.6061 5.7893 9.0959 10.7677 11.8920
13.3054
k = 0.1201-0.4877 0.2483 ( 520 PWs) bands (ev):
-4.8241 -3.3708 4.2957 4.4755 5.9463 8.9001 9.4166 10.0173
15.1625
k = 0.1187-0.4881 0.5420 ( 510 PWs) bands (ev):
-4.3860 -2.8721 1.7089 2.6744 5.9910 9.5390 12.2219 13.2759
13.5448
k = 0.1228-0.4869-0.3390 ( 510 PWs) bands (ev):
-4.6407 -2.3555 1.8033 3.3051 3.9236 9.5515 12.5259 13.8115
14.4154
k = 0.1214-0.4873-0.0453 ( 521 PWs) bands (ev):
-5.1805 -2.4949 2.6221 4.5433 5.7629 9.0686 10.7422 11.7643
13.3743
k = 0.1186-0.2114 0.1468 ( 525 PWs) bands (ev):
-6.6988 -0.1541 4.4662 4.9937 6.3951 9.0639 9.7739 11.1011
13.1951
k = 0.1173-0.2118 0.4404 ( 521 PWs) bands (ev):
-5.2297 -2.4215 2.5115 4.6263 5.8093 9.0656 10.7923 11.9239
13.2754
k = 0.1213-0.2106-0.4405 ( 521 PWs) bands (ev):
-5.2004 -2.4716 2.5911 4.5654 5.7977 9.0443 10.7698 11.8390
13.3387
k = 0.1200-0.2110-0.1469 ( 525 PWs) bands (ev):
-6.6896 -0.1675 4.4875 5.0622 6.2141 9.0942 9.8935 11.0428
13.0574
k = 0.3543-0.0812-0.0565 ( 522 PWs) bands (ev):
-6.2590 -1.1384 3.6333 5.3987 7.7674 7.8998 8.7273 11.4933
13.4795
k = 0.3530-0.0816 0.2372 ( 519 PWs) bands (ev):
-5.9341 -0.9259 2.7099 3.8475 5.1308 9.7848 11.5199 11.6839
13.5092
k = 0.3570-0.0804-0.6438 ( 510 PWs) bands (ev):
-4.4699 -2.7156 1.6939 2.6564 5.8094 9.6775 11.9831 13.1982
13.7583
k = 0.3557-0.0808-0.3501 ( 521 PWs) bands (ev):
-5.1784 -2.4574 2.6184 4.5211 5.6299 9.1252 10.7346 11.6671
13.4825
k = 0.3529 0.1951-0.1580 ( 519 PWs) bands (ev):
-5.9400 -0.9055 2.7014 3.8502 5.1247 9.7529 11.5041 11.6890
13.5526
k = 0.3515 0.1947 0.1356 ( 522 PWs) bands (ev):
-6.1587 -1.7695 5.4078 5.6207 6.6449 8.1291 8.4132 9.3013
15.3014
k = 0.3556 0.1959-0.7453 ( 520 PWs) bands (ev):
-5.2134 -2.2456 1.9581 4.3800 5.7029 9.8185 9.9478 12.7139
14.8825
k = 0.3542 0.1955-0.4517 ( 510 PWs) bands (ev):
-4.7485 -2.1190 1.6605 3.3303 3.9129 9.3672 12.5491 14.0270
14.3872
k = 0.3572-0.6339 0.1467 ( 510 PWs) bands (ev):
-4.4663 -2.7115 1.6961 2.6468 5.7933 9.6606 12.0078 13.1794
13.7606
k = 0.3559-0.6343 0.4403 ( 520 PWs) bands (ev):
-5.2022 -2.2537 1.9464 4.3820 5.6946 9.7940 9.9664 12.7402
14.8796
k = 0.3599-0.6330-0.4407 ( 520 PWs) bands (ev):
-5.1649 -2.3107 1.9032 4.4214 5.7506 9.7144 10.0258 12.7769
14.8873
k = 0.3586-0.6335-0.1470 ( 510 PWs) bands (ev):
-4.3793 -2.8344 1.7095 2.6344 5.8722 9.5540 12.2416 13.1851
13.5830
k = 0.3558-0.3575 0.0451 ( 521 PWs) bands (ev):
-5.1608 -2.4858 2.6440 4.5194 5.6148 9.1195 10.7325 11.6228
13.4876
k = 0.3544-0.3580 0.3388 ( 510 PWs) bands (ev):
-4.7146 -2.1754 1.6860 3.3183 3.9092 9.3909 12.5431 13.9819
14.4044
k = 0.3585-0.3567-0.5422 ( 510 PWs) bands (ev):
-4.3540 -2.8707 1.7115 2.6351 5.9018 9.5188 12.2696 13.1985
13.5634
k = 0.3571-0.3571-0.2486 ( 520 PWs) bands (ev):
-4.6718 -3.5142 4.1948 4.4769 5.9784 8.8709 9.3382 9.9883
15.2793
the Fermi energy is 7.8457 ev
! total energy = -25.49894500 Ry
Harris-Foulkes estimate = -25.49894501 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00322939 -0.00298326 -0.00284308
atom 2 type 1 force = -0.00322939 0.00298326 0.00284308
Total force = 0.007404 Total SCF correction = 0.000098
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.26
-0.00010558 -0.00001886 -0.00000710 -15.53 -2.77 -1.04
-0.00001886 -0.00008824 -0.00000124 -2.77 -12.98 -0.18
-0.00000710 -0.00000124 -0.00009698 -1.04 -0.18 -14.27
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
1.058117400 0.007077629 0.004745191
0.560924591 0.905870551 0.003736192
0.560751268 0.316001823 0.850286555
new unit-cell volume = 278.6612 (a.u.)^3
new positions in cryst coord
As 0.267766966 0.275028538 0.276720997
As -0.267766966 -0.275028538 -0.276720997
new positions in cart coord (alat unit)
As 0.592770806 0.338479748 0.237590308
As -0.592770806 -0.338479748 -0.237590308
Ekin = 0.00042232 Ry T = 831.8 K Etot = -25.49852268
new unit-cell volume = 278.66121 a.u.^3 ( 41.29333 Ang^3 )
CELL_PARAMETERS (alat)
1.058117400 0.007077629 0.004745191
0.560924591 0.905870551 0.003736192
0.560751268 0.316001823 0.850286555
ATOMIC_POSITIONS (crystal)
As 0.267766966 0.275028538 0.276720997
As -0.267766966 -0.275028538 -0.276720997
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1174959 0.0650471 0.0453483), wk = 0.0625000
k( 2) = ( 0.1161754 0.0646479 0.3403860), wk = 0.0625000
k( 3) = ( 0.1201368 0.0658455 -0.5447271), wk = 0.0625000
k( 4) = ( 0.1188163 0.0654463 -0.2496894), wk = 0.0625000
k( 5) = ( 0.1160993 0.3423107 -0.0567733), wk = 0.0625000
k( 6) = ( 0.1147788 0.3419115 0.2382644), wk = 0.0625000
k( 7) = ( 0.1187402 0.3431092 -0.6468488), wk = 0.0625000
k( 8) = ( 0.1174197 0.3427099 -0.3518111), wk = 0.0625000
k( 9) = ( 0.1202891 -0.4894801 0.2495916), wk = 0.0625000
k( 10) = ( 0.1189687 -0.4898794 0.5446293), wk = 0.0625000
k( 11) = ( 0.1229300 -0.4886817 -0.3404839), wk = 0.0625000
k( 12) = ( 0.1216096 -0.4890809 -0.0454462), wk = 0.0625000
k( 13) = ( 0.1188925 -0.2122165 0.1474699), wk = 0.0625000
k( 14) = ( 0.1175721 -0.2126158 0.4425076), wk = 0.0625000
k( 15) = ( 0.1215334 -0.2114181 -0.4426055), wk = 0.0625000
k( 16) = ( 0.1202129 -0.2118173 -0.1475678), wk = 0.0625000
k( 17) = ( 0.3552047 -0.0817231 -0.0568712), wk = 0.0625000
k( 18) = ( 0.3538843 -0.0821223 0.2381665), wk = 0.0625000
k( 19) = ( 0.3578456 -0.0809247 -0.6469466), wk = 0.0625000
k( 20) = ( 0.3565251 -0.0813239 -0.3519089), wk = 0.0625000
k( 21) = ( 0.3538081 0.1955405 -0.1589929), wk = 0.0625000
k( 22) = ( 0.3524876 0.1951413 0.1360449), wk = 0.0625000
k( 23) = ( 0.3564490 0.1963389 -0.7490683), wk = 0.0625000
k( 24) = ( 0.3551285 0.1959397 -0.4540306), wk = 0.0625000
k( 25) = ( 0.3579979 -0.6362503 0.1473721), wk = 0.0625000
k( 26) = ( 0.3566775 -0.6366496 0.4424098), wk = 0.0625000
k( 27) = ( 0.3606388 -0.6354519 -0.4427034), wk = 0.0625000
k( 28) = ( 0.3593184 -0.6358511 -0.1476657), wk = 0.0625000
k( 29) = ( 0.3566013 -0.3589867 0.0452504), wk = 0.0625000
k( 30) = ( 0.3552809 -0.3593860 0.3402881), wk = 0.0625000
k( 31) = ( 0.3592422 -0.3581883 -0.5448250), wk = 0.0625000
k( 32) = ( 0.3579218 -0.3585875 -0.2497873), wk = 0.0625000
extrapolated charge 9.89295, renormalised to 10.00000
total cpu time spent up to now is 26.65 secs
per-process dynamical memory: 4.1 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 27.29 secs
total energy = -25.49908265 Ry
Harris-Foulkes estimate = -25.43785586 Ry
estimated scf accuracy < 0.00005600 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.60E-07, avg # of iterations = 3.0
total cpu time spent up to now is 27.91 secs
total energy = -25.49917688 Ry
Harris-Foulkes estimate = -25.49919864 Ry
estimated scf accuracy < 0.00005349 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 28.29 secs
total energy = -25.49917692 Ry
Harris-Foulkes estimate = -25.49918028 Ry
estimated scf accuracy < 0.00000937 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 28.67 secs
total energy = -25.49917603 Ry
Harris-Foulkes estimate = -25.49917738 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 2.6
total cpu time spent up to now is 29.15 secs
End of self-consistent calculation
k = 0.1175 0.0650 0.0453 ( 531 PWs) bands (ev):
-7.2243 1.5247 5.4302 5.5068 6.3156 9.7023 10.2317 10.4385
14.4156
k = 0.1162 0.0646 0.3404 ( 522 PWs) bands (ev):
-6.2359 -0.9960 3.8377 5.4228 7.8642 8.1104 9.0448 11.5925
13.8336
k = 0.1201 0.0658-0.5447 ( 520 PWs) bands (ev):
-4.7831 -3.2434 4.4124 4.5747 6.0889 9.0727 9.5831 10.1609
15.2931
k = 0.1188 0.0654-0.2497 ( 525 PWs) bands (ev):
-6.6487 0.0033 4.5821 5.0846 6.5406 9.2093 9.9159 11.2856
13.3714
k = 0.1161 0.3423-0.0568 ( 522 PWs) bands (ev):
-6.2302 -0.9968 3.8149 5.4386 7.8620 8.1036 9.0177 11.6275
13.7958
k = 0.1148 0.3419 0.2383 ( 519 PWs) bands (ev):
-5.8728 -0.8289 2.8234 3.9478 5.2611 10.0977 11.7515 11.8273
13.5510
k = 0.1187 0.3431-0.6468 ( 510 PWs) bands (ev):
-4.3280 -2.7291 1.7744 2.7601 6.0957 9.7574 12.3224 13.4567
13.7510
k = 0.1174 0.3427-0.3518 ( 521 PWs) bands (ev):
-5.1508 -2.3114 2.6037 4.7124 5.9028 9.2425 10.9525 12.0556
13.4560
k = 0.1203-0.4895 0.2496 ( 520 PWs) bands (ev):
-4.7431 -3.2851 4.3972 4.5794 6.0842 9.0653 9.5640 10.1684
15.3038
k = 0.1190-0.4899 0.5446 ( 510 PWs) bands (ev):
-4.3044 -2.7584 1.7807 2.7523 6.1094 9.7164 12.3720 13.4638
13.7284
k = 0.1229-0.4887-0.3405 ( 510 PWs) bands (ev):
-4.5637 -2.2322 1.8777 3.4013 4.0225 9.6544 12.7155 14.0167
14.6322
k = 0.1216-0.4891-0.0454 ( 521 PWs) bands (ev):
-5.1105 -2.3808 2.6977 4.6556 5.8808 9.2203 10.9322 11.9409
13.5241
k = 0.1189-0.2122 0.1475 ( 525 PWs) bands (ev):
-6.6445 -0.0088 4.5816 5.1058 6.5164 9.2256 9.9278 11.2667
13.3357
k = 0.1176-0.2126 0.4425 ( 521 PWs) bands (ev):
-5.1525 -2.3135 2.5963 4.7274 5.9188 9.2161 10.9695 12.0828
13.4303
k = 0.1215-0.2114-0.4426 ( 521 PWs) bands (ev):
-5.1260 -2.3582 2.6684 4.6717 5.9095 9.1938 10.9451 12.0054
13.4872
k = 0.1202-0.2118-0.1476 ( 525 PWs) bands (ev):
-6.6362 -0.0188 4.5959 5.1704 6.3516 9.2490 10.0361 11.2158
13.2106
k = 0.3552-0.0817-0.0569 ( 522 PWs) bands (ev):
-6.2026 -1.0104 3.7288 5.5080 7.9207 8.0696 8.8845 11.6634
13.6357
k = 0.3539-0.0821 0.2382 ( 519 PWs) bands (ev):
-5.8712 -0.7913 2.7923 3.9505 5.2480 9.9276 11.7219 11.8596
13.6820
k = 0.3578-0.0809-0.6469 ( 510 PWs) bands (ev):
-4.3775 -2.6159 1.7643 2.7348 5.9413 9.8348 12.1583 13.3937
13.9153
k = 0.3565-0.0813-0.3519 ( 521 PWs) bands (ev):
-5.1058 -2.3476 2.6941 4.6353 5.7572 9.2639 10.9185 11.8504
13.6180
k = 0.3538 0.1955-0.1590 ( 519 PWs) bands (ev):
-5.8762 -0.7729 2.7882 3.9458 5.2446 9.8980 11.7140 11.8660
13.7214
k = 0.3525 0.1951 0.1360 ( 522 PWs) bands (ev):
-6.1002 -1.6668 5.5368 5.7313 6.8201 8.2819 8.5363 9.4848
15.4609
k = 0.3564 0.1963-0.7491 ( 520 PWs) bands (ev):
-5.1391 -2.1380 2.0312 4.4815 5.8342 9.9750 10.1377 12.9180
15.0413
k = 0.3551 0.1959-0.4540 ( 510 PWs) bands (ev):
-4.6581 -2.0178 1.7467 3.4178 4.0141 9.4880 12.7354 14.2086
14.6078
k = 0.3580-0.6363 0.1474 ( 510 PWs) bands (ev):
-4.3750 -2.6143 1.7673 2.7281 5.9310 9.8247 12.1763 13.3787
13.9181
k = 0.3567-0.6366 0.4424 ( 520 PWs) bands (ev):
-5.1301 -2.1466 2.0179 4.4898 5.8324 9.9562 10.1551 12.9375
15.0288
k = 0.3606-0.6355-0.4427 ( 520 PWs) bands (ev):
-5.0961 -2.1981 1.9799 4.5239 5.8819 9.8813 10.2130 12.9684
15.0392
k = 0.3593-0.6359-0.1477 ( 510 PWs) bands (ev):
-4.2952 -2.7267 1.7794 2.7172 6.0021 9.7295 12.3829 13.3798
13.7626
k = 0.3566-0.3590 0.0453 ( 521 PWs) bands (ev):
-5.0918 -2.3725 2.7160 4.6345 5.7444 9.2638 10.9232 11.8135
13.6277
k = 0.3553-0.3594 0.3403 ( 510 PWs) bands (ev):
-4.6293 -2.0703 1.7707 3.4152 4.0075 9.5118 12.7307 14.1712
14.6257
k = 0.3592-0.3582-0.5448 ( 510 PWs) bands (ev):
-4.2736 -2.7581 1.7824 2.7164 6.0254 9.6985 12.4148 13.3943
13.7465
k = 0.3579-0.3586-0.2498 ( 520 PWs) bands (ev):
-4.6050 -3.4129 4.3015 4.5800 6.1129 9.0378 9.4919 10.1371
15.4119
the Fermi energy is 8.0213 ev
! total energy = -25.49917666 Ry
Harris-Foulkes estimate = -25.49917668 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00114962 -0.00383664 -0.00359329
atom 2 type 1 force = -0.00114962 0.00383664 0.00359329
Total force = 0.007610 Total SCF correction = 0.000140
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -5.43
-0.00005401 -0.00002553 -0.00001359 -7.94 -3.76 -2.00
-0.00002553 -0.00002961 -0.00000772 -3.76 -4.36 -1.14
-0.00001359 -0.00000772 -0.00002716 -2.00 -1.14 -4.00
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
1.057436313 0.006433549 0.004432055
0.559367542 0.902053351 0.003456203
0.559311774 0.314641483 0.845797384
new unit-cell volume = 276.0095 (a.u.)^3
new positions in cryst coord
As 0.268414640 0.274642444 0.276129182
As -0.268414640 -0.274642444 -0.276129182
new positions in cart coord (alat unit)
As 0.591899759 0.336350691 0.235688188
As -0.591899759 -0.336350691 -0.235688188
Ekin = 0.00056770 Ry T = 730.3 K Etot = -25.49860895
new unit-cell volume = 276.00951 a.u.^3 ( 40.90039 Ang^3 )
CELL_PARAMETERS (alat)
1.057436313 0.006433549 0.004432055
0.559367542 0.902053351 0.003456203
0.559311774 0.314641483 0.845797384
ATOMIC_POSITIONS (crystal)
As 0.268414640 0.274642444 0.276129182
As -0.268414640 -0.274642444 -0.276129182
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1176208 0.0654606 0.0456571), wk = 0.0625000
k( 2) = ( 0.1163802 0.0650937 0.3421931), wk = 0.0625000
k( 3) = ( 0.1201021 0.0661943 -0.5474148), wk = 0.0625000
k( 4) = ( 0.1188614 0.0658274 -0.2508788), wk = 0.0625000
k( 5) = ( 0.1163579 0.3437827 -0.0570452), wk = 0.0625000
k( 6) = ( 0.1151173 0.3434158 0.2394908), wk = 0.0625000
k( 7) = ( 0.1188392 0.3445164 -0.6501171), wk = 0.0625000
k( 8) = ( 0.1175986 0.3441495 -0.3535811), wk = 0.0625000
k( 9) = ( 0.1201466 -0.4911836 0.2510617), wk = 0.0625000
k( 10) = ( 0.1189059 -0.4915504 0.5475977), wk = 0.0625000
k( 11) = ( 0.1226278 -0.4904499 -0.3420102), wk = 0.0625000
k( 12) = ( 0.1213872 -0.4908168 -0.0454742), wk = 0.0625000
k( 13) = ( 0.1188837 -0.2128615 0.1483594), wk = 0.0625000
k( 14) = ( 0.1176430 -0.2132283 0.4448954), wk = 0.0625000
k( 15) = ( 0.1213650 -0.2121278 -0.4447125), wk = 0.0625000
k( 16) = ( 0.1201243 -0.2124947 -0.1481765), wk = 0.0625000
k( 17) = ( 0.3553659 -0.0815735 -0.0568622), wk = 0.0625000
k( 18) = ( 0.3541253 -0.0819403 0.2396737), wk = 0.0625000
k( 19) = ( 0.3578472 -0.0808398 -0.6499341), wk = 0.0625000
k( 20) = ( 0.3566066 -0.0812066 -0.3533982), wk = 0.0625000
k( 21) = ( 0.3541030 0.1967486 -0.1595645), wk = 0.0625000
k( 22) = ( 0.3528624 0.1963818 0.1369714), wk = 0.0625000
k( 23) = ( 0.3565843 0.1974823 -0.7526364), wk = 0.0625000
k( 24) = ( 0.3553437 0.1971155 -0.4561005), wk = 0.0625000
k( 25) = ( 0.3578917 -0.6382177 0.1485423), wk = 0.0625000
k( 26) = ( 0.3566510 -0.6385845 0.4450783), wk = 0.0625000
k( 27) = ( 0.3603730 -0.6374840 -0.4445296), wk = 0.0625000
k( 28) = ( 0.3591323 -0.6378508 -0.1479936), wk = 0.0625000
k( 29) = ( 0.3566288 -0.3598956 0.0458400), wk = 0.0625000
k( 30) = ( 0.3553882 -0.3602624 0.3423760), wk = 0.0625000
k( 31) = ( 0.3591101 -0.3591619 -0.5472319), wk = 0.0625000
k( 32) = ( 0.3578694 -0.3595287 -0.2506959), wk = 0.0625000
extrapolated charge 9.90393, renormalised to 10.00000
total cpu time spent up to now is 29.49 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 30.16 secs
total energy = -25.49918740 Ry
Harris-Foulkes estimate = -25.44375895 Ry
estimated scf accuracy < 0.00004213 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.21E-07, avg # of iterations = 3.0
total cpu time spent up to now is 30.75 secs
total energy = -25.49925997 Ry
Harris-Foulkes estimate = -25.49927672 Ry
estimated scf accuracy < 0.00004152 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 31.12 secs
total energy = -25.49925994 Ry
Harris-Foulkes estimate = -25.49926260 Ry
estimated scf accuracy < 0.00000742 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 31.50 secs
total energy = -25.49925921 Ry
Harris-Foulkes estimate = -25.49926029 Ry
estimated scf accuracy < 0.00000186 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 2.6
total cpu time spent up to now is 31.98 secs
End of self-consistent calculation
k = 0.1176 0.0655 0.0457 ( 531 PWs) bands (ev):
-7.1772 1.6775 5.5294 5.6350 6.4457 9.8514 10.3796 10.5751
14.5246
k = 0.1164 0.0651 0.3422 ( 522 PWs) bands (ev):
-6.1740 -0.8768 3.9135 5.5311 7.9948 8.2488 9.1503 11.7480
13.9511
k = 0.1201 0.0662-0.5474 ( 520 PWs) bands (ev):
-4.6926 -3.1644 4.4961 4.6614 6.1993 9.2086 9.6922 10.2807
15.4435
k = 0.1189 0.0658-0.2509 ( 525 PWs) bands (ev):
-6.5946 0.1430 4.6731 5.1971 6.6408 9.3469 10.0558 11.4329
13.4864
k = 0.1164 0.3438-0.0570 ( 522 PWs) bands (ev):
-6.1705 -0.8829 3.8958 5.5524 8.0040 8.2481 9.1327 11.7754
13.9206
k = 0.1151 0.3434 0.2395 ( 519 PWs) bands (ev):
-5.8071 -0.7104 2.8931 4.0566 5.3560 10.2047 11.9258 11.9797
13.7097
k = 0.1188 0.3445-0.6501 ( 510 PWs) bands (ev):
-4.2377 -2.6264 1.8384 2.8207 6.1821 9.8971 12.4673 13.6316
13.9129
k = 0.1176 0.3441-0.3536 ( 521 PWs) bands (ev):
-5.0759 -2.2075 2.6873 4.7944 6.0050 9.3466 11.0973 12.2074
13.5896
k = 0.1201-0.4912 0.2511 ( 520 PWs) bands (ev):
-4.6633 -3.2023 4.4847 4.6743 6.2037 9.2114 9.6843 10.2899
15.4465
k = 0.1189-0.4916 0.5476 ( 510 PWs) bands (ev):
-4.2202 -2.6519 1.8462 2.8151 6.1946 9.8702 12.5125 13.6403
13.8975
k = 0.1226-0.4904-0.3420 ( 510 PWs) bands (ev):
-4.4861 -2.1207 1.9350 3.5063 4.0965 9.7502 12.8827 14.2041
14.8454
k = 0.1214-0.4908-0.0455 ( 521 PWs) bands (ev):
-5.0422 -2.2758 2.7668 4.7578 5.9816 9.3526 11.1147 12.1007
13.6639
k = 0.1189-0.2129 0.1484 ( 525 PWs) bands (ev):
-6.5920 0.1298 4.6825 5.2116 6.6200 9.3606 10.0735 11.4195
13.4575
k = 0.1176-0.2132 0.4449 ( 521 PWs) bands (ev):
-5.0769 -2.2065 2.6786 4.8027 6.0171 9.3263 11.1048 12.2296
13.5688
k = 0.1214-0.2121-0.4447 ( 521 PWs) bands (ev):
-5.0522 -2.2559 2.7414 4.7671 6.0031 9.3265 11.1116 12.1498
13.6279
k = 0.1201-0.2125-0.1482 ( 525 PWs) bands (ev):
-6.5848 0.1037 4.7165 5.2597 6.4990 9.3937 10.1727 11.3647
13.3477
k = 0.3554-0.0816-0.0569 ( 522 PWs) bands (ev):
-6.1521 -0.9015 3.8228 5.6279 8.0655 8.2330 9.0276 11.8378
13.7891
k = 0.3541-0.0819 0.2397 ( 519 PWs) bands (ev):
-5.8110 -0.6677 2.8753 4.0396 5.3481 10.0683 11.9014 12.0279
13.8301
k = 0.3578-0.0808-0.6499 ( 510 PWs) bands (ev):
-4.2863 -2.5296 1.8261 2.8107 6.0730 9.9744 12.3178 13.5628
14.0368
k = 0.3566-0.0812-0.3534 ( 521 PWs) bands (ev):
-5.0410 -2.2539 2.7738 4.7421 5.8949 9.3996 11.0937 12.0240
13.7381
k = 0.3541 0.1967-0.1596 ( 519 PWs) bands (ev):
-5.8146 -0.6530 2.8761 4.0272 5.3478 10.0426 11.9037 12.0332
13.8627
k = 0.3529 0.1964 0.1370 ( 522 PWs) bands (ev):
-6.0392 -1.5805 5.6522 5.8434 6.9830 8.4185 8.6366 9.6441
15.6084
k = 0.3566 0.1975-0.7526 ( 520 PWs) bands (ev):
-5.0603 -2.0492 2.1034 4.5726 5.9467 10.1055 10.3132 13.1053
15.1966
k = 0.3553 0.1971-0.4561 ( 510 PWs) bands (ev):
-4.5726 -1.9205 1.8236 3.4910 4.1092 9.6091 12.9033 14.3539
14.7973
k = 0.3579-0.6382 0.1485 ( 510 PWs) bands (ev):
-4.2847 -2.5309 1.8298 2.8073 6.0687 9.9721 12.3274 13.5524
14.0393
k = 0.3567-0.6386 0.4451 ( 520 PWs) bands (ev):
-5.0540 -2.0583 2.0895 4.5871 5.9522 10.0924 10.3290 13.1165
15.1758
k = 0.3604-0.6375-0.4445 ( 520 PWs) bands (ev):
-5.0274 -2.1007 2.0471 4.6302 5.9971 10.0329 10.3848 13.1467
15.1443
k = 0.3591-0.6379-0.1480 ( 510 PWs) bands (ev):
-4.2195 -2.6276 1.8477 2.7947 6.1291 9.8841 12.5101 13.5720
13.9307
k = 0.3566-0.3599 0.0458 ( 521 PWs) bands (ev):
-5.0319 -2.2729 2.7905 4.7413 5.8855 9.4051 11.1044 11.9980
13.7523
k = 0.3554-0.3603 0.3424 ( 510 PWs) bands (ev):
-4.5516 -1.9652 1.8446 3.4981 4.1008 9.6319 12.9007 14.3270
14.8136
k = 0.3591-0.3592-0.5472 ( 510 PWs) bands (ev):
-4.2035 -2.6519 1.8516 2.7927 6.1456 9.8599 12.5454 13.5878
13.9166
k = 0.3579-0.3595-0.2507 ( 520 PWs) bands (ev):
-4.5482 -3.3283 4.4185 4.6949 6.2377 9.2076 9.6344 10.2906
15.5058
the Fermi energy is 8.1823 ev
! total energy = -25.49925971 Ry
Harris-Foulkes estimate = -25.49925975 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00035564 -0.00427928 -0.00394845
atom 2 type 1 force = 0.00035564 0.00427928 0.00394845
Total force = 0.008250 Total SCF correction = 0.000179
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 2.10
-0.00001449 -0.00002809 -0.00001750 -2.13 -4.13 -2.57
-0.00002809 0.00002301 -0.00001176 -4.13 3.38 -1.73
-0.00001750 -0.00001176 0.00003434 -2.57 -1.73 5.05
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
1.056591635 0.005394930 0.003873236
0.557386715 0.902355247 0.002917235
0.557476352 0.313036288 0.847069691
new unit-cell volume = 276.5951 (a.u.)^3
new positions in cryst coord
As 0.269047672 0.274109436 0.275326095
As -0.269047672 -0.274109436 -0.275326095
new positions in cart coord (alat unit)
As 0.590546264 0.334982640 0.235062117
As -0.590546264 -0.334982640 -0.235062117
Ekin = 0.00063978 Ry T = 651.6 K Etot = -25.49861993
new unit-cell volume = 276.59514 a.u.^3 ( 40.98717 Ang^3 )
CELL_PARAMETERS (alat)
1.056591635 0.005394930 0.003873236
0.557386715 0.902355247 0.002917235
0.557476352 0.313036288 0.847069691
ATOMIC_POSITIONS (crystal)
As 0.269047672 0.274109436 0.275326095
As -0.269047672 -0.274109436 -0.275326095
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1178021 0.0656118 0.0457923), wk = 0.0625000
k( 2) = ( 0.1167186 0.0653242 0.3417467), wk = 0.0625000
k( 3) = ( 0.1199689 0.0661869 -0.5461165), wk = 0.0625000
k( 4) = ( 0.1188855 0.0658993 -0.2501621), wk = 0.0625000
k( 5) = ( 0.1167566 0.3436402 -0.0562656), wk = 0.0625000
k( 6) = ( 0.1156731 0.3433527 0.2396888), wk = 0.0625000
k( 7) = ( 0.1189234 0.3442154 -0.6481744), wk = 0.0625000
k( 8) = ( 0.1178400 0.3439278 -0.3522200), wk = 0.0625000
k( 9) = ( 0.1198930 -0.4904452 0.2499082), wk = 0.0625000
k( 10) = ( 0.1188096 -0.4907328 0.5458626), wk = 0.0625000
k( 11) = ( 0.1220599 -0.4898701 -0.3420006), wk = 0.0625000
k( 12) = ( 0.1209765 -0.4901577 -0.0460462), wk = 0.0625000
k( 13) = ( 0.1188475 -0.2124167 0.1478502), wk = 0.0625000
k( 14) = ( 0.1177641 -0.2127043 0.4438046), wk = 0.0625000
k( 15) = ( 0.1210144 -0.2118416 -0.4440586), wk = 0.0625000
k( 16) = ( 0.1199310 -0.2121292 -0.1481042), wk = 0.0625000
k( 17) = ( 0.3555351 -0.0809057 -0.0565195), wk = 0.0625000
k( 18) = ( 0.3544516 -0.0811932 0.2394349), wk = 0.0625000
k( 19) = ( 0.3577020 -0.0803306 -0.6484283), wk = 0.0625000
k( 20) = ( 0.3566185 -0.0806181 -0.3524739), wk = 0.0625000
k( 21) = ( 0.3544896 0.1971228 -0.1585775), wk = 0.0625000
k( 22) = ( 0.3534062 0.1968353 0.1373769), wk = 0.0625000
k( 23) = ( 0.3566565 0.1976979 -0.7504863), wk = 0.0625000
k( 24) = ( 0.3555730 0.1974104 -0.4545319), wk = 0.0625000
k( 25) = ( 0.3576261 -0.6369626 0.1475963), wk = 0.0625000
k( 26) = ( 0.3565426 -0.6372502 0.4435507), wk = 0.0625000
k( 27) = ( 0.3597929 -0.6363875 -0.4443125), wk = 0.0625000
k( 28) = ( 0.3587095 -0.6366751 -0.1483581), wk = 0.0625000
k( 29) = ( 0.3565806 -0.3589342 0.0455384), wk = 0.0625000
k( 30) = ( 0.3554971 -0.3592217 0.3414928), wk = 0.0625000
k( 31) = ( 0.3587474 -0.3583590 -0.5463704), wk = 0.0625000
k( 32) = ( 0.3576640 -0.3586466 -0.2504160), wk = 0.0625000
extrapolated charge 10.02117, renormalised to 10.00000
total cpu time spent up to now is 32.32 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.97E-08, avg # of iterations = 1.0
total cpu time spent up to now is 33.34 secs
total energy = -25.49937031 Ry
Harris-Foulkes estimate = -25.51162303 Ry
estimated scf accuracy < 0.00000695 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.95E-08, avg # of iterations = 2.0
total cpu time spent up to now is 33.82 secs
total energy = -25.49937466 Ry
Harris-Foulkes estimate = -25.49937557 Ry
estimated scf accuracy < 0.00000184 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.84E-08, avg # of iterations = 1.3
total cpu time spent up to now is 34.20 secs
total energy = -25.49937483 Ry
Harris-Foulkes estimate = -25.49937488 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.12E-09, avg # of iterations = 1.9
total cpu time spent up to now is 34.62 secs
End of self-consistent calculation
k = 0.1178 0.0656 0.0458 ( 531 PWs) bands (ev):
-7.1758 1.6463 5.5195 5.5875 6.4215 9.8393 10.3689 10.5265
14.4881
k = 0.1167 0.0653 0.3417 ( 522 PWs) bands (ev):
-6.1732 -0.9139 3.9095 5.5371 7.9658 8.2151 9.0840 11.7275
13.9071
k = 0.1200 0.0662-0.5461 ( 520 PWs) bands (ev):
-4.6911 -3.1998 4.4952 4.6592 6.1715 9.1926 9.6422 10.2726
15.4403
k = 0.1189 0.0659-0.2502 ( 525 PWs) bands (ev):
-6.5971 0.1040 4.6630 5.1886 6.6245 9.3141 10.0576 11.3902
13.4388
k = 0.1168 0.3436-0.0563 ( 522 PWs) bands (ev):
-6.1695 -0.9178 3.8952 5.5514 7.9722 8.2129 9.0669 11.7442
13.8806
k = 0.1157 0.3434 0.2397 ( 519 PWs) bands (ev):
-5.8043 -0.7323 2.8931 4.0158 5.3156 10.1698 11.8774 11.9424
13.6597
k = 0.1189 0.3442-0.6482 ( 510 PWs) bands (ev):
-4.2397 -2.6481 1.8249 2.8096 6.1551 9.8492 12.4248 13.5986
13.8851
k = 0.1178 0.3439-0.3522 ( 521 PWs) bands (ev):
-5.0814 -2.2366 2.6922 4.7644 5.9981 9.3198 11.0707 12.1622
13.5764
k = 0.1199-0.4904 0.2499 ( 520 PWs) bands (ev):
-4.6667 -3.2276 4.4820 4.6662 6.1747 9.1929 9.6328 10.2744
15.4488
k = 0.1188-0.4907 0.5459 ( 510 PWs) bands (ev):
-4.2248 -2.6688 1.8298 2.8057 6.1656 9.8290 12.4607 13.6025
13.8675
k = 0.1221-0.4899-0.3420 ( 510 PWs) bands (ev):
-4.5014 -2.1053 1.8965 3.4706 4.0798 9.7316 12.8443 14.1556
14.8000
k = 0.1210-0.4902-0.0460 ( 521 PWs) bands (ev):
-5.0511 -2.2917 2.7590 4.7315 5.9784 9.3127 11.0695 12.0715
13.6261
k = 0.1188-0.2124 0.1479 ( 525 PWs) bands (ev):
-6.5951 0.0969 4.6667 5.2015 6.6033 9.3238 10.0715 11.3804
13.4158
k = 0.1178-0.2127 0.4438 ( 521 PWs) bands (ev):
-5.0833 -2.2364 2.6869 4.7706 6.0125 9.3061 11.0759 12.1819
13.5592
k = 0.1210-0.2118-0.4441 ( 521 PWs) bands (ev):
-5.0597 -2.2785 2.7402 4.7413 5.9990 9.2976 11.0715 12.1104
13.5976
k = 0.1199-0.2121-0.1481 ( 525 PWs) bands (ev):
-6.5878 0.0805 4.6808 5.2437 6.5049 9.3530 10.1385 11.3342
13.3236
k = 0.3555-0.0809-0.0565 ( 522 PWs) bands (ev):
-6.1524 -0.9245 3.8337 5.6026 8.0040 8.1904 8.9748 11.7976
13.7711
k = 0.3545-0.0812 0.2394 ( 519 PWs) bands (ev):
-5.8081 -0.6966 2.8727 4.0136 5.3063 10.0586 11.8524 11.9720
13.7584
k = 0.3577-0.0803-0.6484 ( 510 PWs) bands (ev):
-4.2818 -2.5667 1.8171 2.7991 6.0616 9.9150 12.3146 13.5458
13.9870
k = 0.3566-0.0806-0.3525 ( 521 PWs) bands (ev):
-5.0486 -2.2721 2.7614 4.7147 5.9037 9.3582 11.0467 12.0034
13.6891
k = 0.3545 0.1971-0.1586 ( 519 PWs) bands (ev):
-5.8099 -0.6870 2.8715 4.0075 5.3054 10.0357 11.8514 11.9758
13.7832
k = 0.3534 0.1968 0.1374 ( 522 PWs) bands (ev):
-6.0258 -1.6058 5.6508 5.7939 6.9340 8.3845 8.5666 9.5787
15.5865
k = 0.3567 0.1977-0.7505 ( 520 PWs) bands (ev):
-5.0441 -2.0884 2.0852 4.5602 5.9067 10.0449 10.2740 13.0629
15.1485
k = 0.3556 0.1974-0.4545 ( 510 PWs) bands (ev):
-4.5732 -1.9472 1.8061 3.4752 4.0834 9.6193 12.8611 14.2885
14.7649
k = 0.3576-0.6370 0.1476 ( 510 PWs) bands (ev):
-4.2785 -2.5679 1.8192 2.7951 6.0539 9.9124 12.3228 13.5386
13.9864
k = 0.3565-0.6373 0.4436 ( 520 PWs) bands (ev):
-5.0385 -2.0964 2.0759 4.5696 5.9114 10.0334 10.2861 13.0704
15.1388
k = 0.3598-0.6364-0.4443 ( 520 PWs) bands (ev):
-5.0148 -2.1284 2.0457 4.5938 5.9360 9.9839 10.3257 13.1041
15.1293
k = 0.3587-0.6367-0.1484 ( 510 PWs) bands (ev):
-4.2218 -2.6454 1.8296 2.7838 6.1009 9.8286 12.4673 13.5481
13.8958
k = 0.3566-0.3589 0.0455 ( 521 PWs) bands (ev):
-5.0419 -2.2850 2.7748 4.7113 5.8975 9.3596 11.0499 11.9846
13.7000
k = 0.3555-0.3592 0.3415 ( 510 PWs) bands (ev):
-4.5582 -1.9801 1.8236 3.4777 4.0797 9.6390 12.8588 14.2651
14.7734
k = 0.3587-0.3584-0.5464 ( 510 PWs) bands (ev):
-4.2102 -2.6650 1.8324 2.7841 6.1191 9.8111 12.4948 13.5581
13.8800
k = 0.3577-0.3586-0.2504 ( 520 PWs) bands (ev):
-4.5671 -3.3249 4.4245 4.6716 6.1880 9.1736 9.5826 10.2695
15.5078
the Fermi energy is 8.0480 ev
! total energy = -25.49937484 Ry
Harris-Foulkes estimate = -25.49937485 Ry
estimated scf accuracy < 9.0E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00025123 -0.00244950 -0.00242511
atom 2 type 1 force = -0.00025123 0.00244950 0.00242511
Total force = 0.004888 Total SCF correction = 0.000064
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -1.50
-0.00002131 -0.00002520 -0.00001618 -3.13 -3.71 -2.38
-0.00002520 -0.00000130 0.00000901 -3.71 -0.19 1.32
-0.00001618 0.00000901 -0.00000806 -2.38 1.32 -1.19
Entering Dynamics; it = 11 time = 0.07260 pico-seconds
new lattice vectors (alat unit) :
1.055475667 0.004018218 0.003094584
0.554977820 0.902181512 0.002372044
0.555229104 0.311358426 0.846918343
new unit-cell volume = 276.5762 (a.u.)^3
new positions in cryst coord
As 0.269917562 0.273532833 0.274364008
As -0.269917562 -0.273532833 -0.274364008
new positions in cart coord (alat unit)
As 0.589030955 0.333286398 0.233848025
As -0.589030955 -0.333286398 -0.233848025
Ekin = 0.00028681 Ry T = 587.5 K Etot = -25.49908803
new unit-cell volume = 276.57625 a.u.^3 ( 40.98437 Ang^3 )
CELL_PARAMETERS (alat)
1.055475667 0.004018218 0.003094584
0.554977820 0.902181512 0.002372044
0.555229104 0.311358426 0.846918343
ATOMIC_POSITIONS (crystal)
As 0.269917562 0.273532833 0.274364008
As -0.269917562 -0.273532833 -0.274364008
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1180446 0.0658169 0.0460087), wk = 0.0625000
k( 2) = ( 0.1171781 0.0655720 0.3418546), wk = 0.0625000
k( 3) = ( 0.1197775 0.0663065 -0.5456831), wk = 0.0625000
k( 4) = ( 0.1189110 0.0660617 -0.2498372), wk = 0.0625000
k( 5) = ( 0.1172848 0.3436576 -0.0556377), wk = 0.0625000
k( 6) = ( 0.1164184 0.3434127 0.2402082), wk = 0.0625000
k( 7) = ( 0.1190178 0.3441472 -0.6473295), wk = 0.0625000
k( 8) = ( 0.1181513 0.3439024 -0.3514836), wk = 0.0625000
k( 9) = ( 0.1195640 -0.4898645 0.2493015), wk = 0.0625000
k( 10) = ( 0.1186975 -0.4901094 0.5451474), wk = 0.0625000
k( 11) = ( 0.1212969 -0.4893749 -0.3423903), wk = 0.0625000
k( 12) = ( 0.1204305 -0.4896197 -0.0465444), wk = 0.0625000
k( 13) = ( 0.1188043 -0.2120238 0.1476551), wk = 0.0625000
k( 14) = ( 0.1179378 -0.2122687 0.4435010), wk = 0.0625000
k( 15) = ( 0.1205372 -0.2115342 -0.4440367), wk = 0.0625000
k( 16) = ( 0.1196707 -0.2117790 -0.1481908), wk = 0.0625000
k( 17) = ( 0.3557599 -0.0801453 -0.0561734), wk = 0.0625000
k( 18) = ( 0.3548934 -0.0803901 0.2396725), wk = 0.0625000
k( 19) = ( 0.3574928 -0.0796556 -0.6478652), wk = 0.0625000
k( 20) = ( 0.3566263 -0.0799004 -0.3520193), wk = 0.0625000
k( 21) = ( 0.3550001 0.1976954 -0.1578199), wk = 0.0625000
k( 22) = ( 0.3541337 0.1974506 0.1380260), wk = 0.0625000
k( 23) = ( 0.3567331 0.1981851 -0.7495117), wk = 0.0625000
k( 24) = ( 0.3558666 0.1979403 -0.4536658), wk = 0.0625000
k( 25) = ( 0.3572793 -0.6358267 0.1471194), wk = 0.0625000
k( 26) = ( 0.3564128 -0.6360715 0.4429653), wk = 0.0625000
k( 27) = ( 0.3590122 -0.6353370 -0.4445724), wk = 0.0625000
k( 28) = ( 0.3581458 -0.6355818 -0.1487265), wk = 0.0625000
k( 29) = ( 0.3565196 -0.3579860 0.0454730), wk = 0.0625000
k( 30) = ( 0.3556531 -0.3582308 0.3413189), wk = 0.0625000
k( 31) = ( 0.3582525 -0.3574963 -0.5462188), wk = 0.0625000
k( 32) = ( 0.3573861 -0.3577411 -0.2503729), wk = 0.0625000
extrapolated charge 9.99932, renormalised to 10.00000
total cpu time spent up to now is 34.96 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.08E-08, avg # of iterations = 1.1
total cpu time spent up to now is 35.99 secs
total energy = -25.49944341 Ry
Harris-Foulkes estimate = -25.49904800 Ry
estimated scf accuracy < 0.00000207 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 36.37 secs
total energy = -25.49944347 Ry
Harris-Foulkes estimate = -25.49944348 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-09, avg # of iterations = 1.0
total cpu time spent up to now is 36.74 secs
End of self-consistent calculation
k = 0.1180 0.0658 0.0460 ( 531 PWs) bands (ev):
-7.1650 1.6513 5.5302 5.5670 6.4285 9.8585 10.3955 10.5036
14.4715
k = 0.1172 0.0656 0.3419 ( 522 PWs) bands (ev):
-6.1591 -0.9203 3.9212 5.5614 7.9589 8.2100 9.0400 11.7479
13.8868
k = 0.1198 0.0663-0.5457 ( 520 PWs) bands (ev):
-4.6669 -3.2178 4.5119 4.6706 6.1642 9.1998 9.6155 10.2957
15.4771
k = 0.1189 0.0661-0.2498 ( 525 PWs) bands (ev):
-6.5877 0.0970 4.6672 5.2077 6.6319 9.3165 10.0857 11.3793
13.4170
k = 0.1173 0.3437-0.0556 ( 522 PWs) bands (ev):
-6.1572 -0.9273 3.9139 5.5750 7.9720 8.2124 9.0321 11.7523
13.8698
k = 0.1164 0.3434 0.2402 ( 519 PWs) bands (ev):
-5.7896 -0.7234 2.9059 4.0000 5.2987 10.1575 11.8632 11.9419
13.6519
k = 0.1190 0.3441-0.6473 ( 510 PWs) bands (ev):
-4.2237 -2.6457 1.8245 2.8134 6.1504 9.8312 12.4171 13.6001
13.8947
k = 0.1182 0.3439-0.3515 ( 521 PWs) bands (ev):
-5.0699 -2.2469 2.7170 4.7565 6.0165 9.3222 11.0783 12.1445
13.5905
k = 0.1196-0.4899 0.2493 ( 520 PWs) bands (ev):
-4.6551 -3.2354 4.5017 4.6808 6.1735 9.2078 9.6140 10.2953
15.4814
k = 0.1187-0.4901 0.5451 ( 510 PWs) bands (ev):
-4.2159 -2.6597 1.8289 2.8124 6.1583 9.8269 12.4428 13.6043
13.8799
k = 0.1213-0.4894-0.3424 ( 510 PWs) bands (ev):
-4.5047 -2.0627 1.8730 3.4598 4.0839 9.7346 12.8468 14.1576
14.7980
k = 0.1204-0.4896-0.0465 ( 521 PWs) bands (ev):
-5.0489 -2.2827 2.7646 4.7294 6.0037 9.3116 11.0682 12.0840
13.6233
k = 0.1188-0.2120 0.1477 ( 525 PWs) bands (ev):
-6.5875 0.0927 4.6747 5.2143 6.6143 9.3223 10.1004 11.3765
13.4041
k = 0.1179-0.2123 0.4435 ( 521 PWs) bands (ev):
-5.0717 -2.2443 2.7128 4.7562 6.0275 9.3174 11.0744 12.1570
13.5807
k = 0.1205-0.2115-0.4440 ( 521 PWs) bands (ev):
-5.0521 -2.2758 2.7536 4.7334 6.0166 9.3028 11.0602 12.1027
13.6014
k = 0.1197-0.2118-0.1482 ( 525 PWs) bands (ev):
-6.5812 0.0859 4.6715 5.2496 6.5409 9.3428 10.1391 11.3429
13.3358
k = 0.3558-0.0801-0.0562 ( 522 PWs) bands (ev):
-6.1426 -0.9254 3.8674 5.6026 7.9815 8.1883 8.9596 11.7889
13.7874
k = 0.3549-0.0804 0.2397 ( 519 PWs) bands (ev):
-5.7923 -0.6976 2.8862 4.0088 5.2889 10.0756 11.8401 11.9560
13.7224
k = 0.3575-0.0797-0.6479 ( 510 PWs) bands (ev):
-4.2557 -2.5843 1.8206 2.8032 6.0768 9.8787 12.3470 13.5668
13.9695
k = 0.3566-0.0799-0.3520 ( 521 PWs) bands (ev):
-5.0422 -2.2701 2.7659 4.7141 5.9429 9.3423 11.0427 12.0232
13.6663
k = 0.3550 0.1977-0.1578 ( 519 PWs) bands (ev):
-5.7919 -0.6946 2.8882 4.0001 5.2904 10.0597 11.8443 11.9583
13.7363
k = 0.3541 0.1975 0.1380 ( 522 PWs) bands (ev):
-6.0003 -1.6086 5.6726 5.7676 6.9196 8.3857 8.5162 9.5508
15.5981
k = 0.3567 0.1982-0.7495 ( 520 PWs) bands (ev):
-5.0111 -2.1044 2.0831 4.5624 5.8884 10.0147 10.2708 13.0665
15.1423
k = 0.3559 0.1979-0.4537 ( 510 PWs) bands (ev):
-4.5524 -1.9559 1.8085 3.4692 4.0817 9.6540 12.8573 14.2542
14.7799
k = 0.3573-0.6358 0.1471 ( 510 PWs) bands (ev):
-4.2523 -2.5881 1.8223 2.8018 6.0726 9.8825 12.3480 13.5656
13.9667
k = 0.3564-0.6361 0.4430 ( 520 PWs) bands (ev):
-5.0083 -2.1116 2.0764 4.5736 5.8977 10.0087 10.2796 13.0646
15.1322
k = 0.3590-0.6353-0.4446 ( 520 PWs) bands (ev):
-4.9892 -2.1333 2.0581 4.5818 5.9073 9.9704 10.3056 13.0941
15.1415
k = 0.3581-0.6356-0.1487 ( 510 PWs) bands (ev):
-4.2075 -2.6442 1.8265 2.7929 6.1051 9.8144 12.4479 13.5655
13.8983
k = 0.3565-0.3580 0.0455 ( 521 PWs) bands (ev):
-5.0409 -2.2745 2.7724 4.7098 5.9411 9.3460 11.0466 12.0178
13.6781
k = 0.3557-0.3582 0.3413 ( 510 PWs) bands (ev):
-4.5478 -1.9737 1.8203 3.4770 4.0789 9.6694 12.8570 14.2432
14.7817
k = 0.3583-0.3575-0.5462 ( 510 PWs) bands (ev):
-4.2033 -2.6543 1.8293 2.7933 6.1174 9.8065 12.4724 13.5710
13.8856
k = 0.3574-0.3577-0.2504 ( 520 PWs) bands (ev):
-4.5776 -3.3014 4.4550 4.6744 6.1729 9.1815 9.5690 10.2837
15.5358
the Fermi energy is 8.0309 ev
! total energy = -25.49944348 Ry
Harris-Foulkes estimate = -25.49944348 Ry
estimated scf accuracy < 4.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00073677 -0.00141730 -0.00140047
atom 2 type 1 force = -0.00073677 0.00141730 0.00140047
Total force = 0.003004 Total SCF correction = 0.000064
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -3.21
-0.00002346 -0.00001392 -0.00000850 -3.45 -2.05 -1.25
-0.00001392 -0.00001812 0.00000695 -2.05 -2.67 1.02
-0.00000850 0.00000695 -0.00002386 -1.25 1.02 -3.51
Entering Dynamics; it = 12 time = 0.07986 pico-seconds
new lattice vectors (alat unit) :
1.054064638 0.002450243 0.002196011
0.552256649 0.901722319 0.002803006
0.552682411 0.309600865 0.846494519
new unit-cell volume = 276.2359 (a.u.)^3
new positions in cryst coord
As 0.271086876 0.272953635 0.273396798
As -0.271086876 -0.272953635 -0.273396798
new positions in cart coord (alat unit)
As 0.587585151 0.331436499 0.232789291
As -0.587585151 -0.331436499 -0.232789291
Ekin = 0.00035079 Ry T = 535.2 K Etot = -25.49909268
new unit-cell volume = 276.23588 a.u.^3 ( 40.93393 Ang^3 )
CELL_PARAMETERS (alat)
1.054064638 0.002450243 0.002196011
0.552256649 0.901722319 0.002803006
0.552682411 0.309600865 0.846494519
ATOMIC_POSITIONS (crystal)
As 0.271086876 0.272953635 0.273396798
As -0.271086876 -0.272953635 -0.273396798
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1183387 0.0660037 0.0462631), wk = 0.0625000
k( 2) = ( 0.1177235 0.0654606 0.3421991), wk = 0.0625000
k( 3) = ( 0.1195693 0.0670898 -0.5456089), wk = 0.0625000
k( 4) = ( 0.1189540 0.0665467 -0.2496729), wk = 0.0625000
k( 5) = ( 0.1179040 0.3438321 -0.0550673), wk = 0.0625000
k( 6) = ( 0.1172887 0.3432890 0.2408687), wk = 0.0625000
k( 7) = ( 0.1191346 0.3449183 -0.6469393), wk = 0.0625000
k( 8) = ( 0.1185193 0.3443752 -0.3510033), wk = 0.0625000
k( 9) = ( 0.1192082 -0.4896532 0.2489240), wk = 0.0625000
k( 10) = ( 0.1185929 -0.4901963 0.5448600), wk = 0.0625000
k( 11) = ( 0.1204387 -0.4885671 -0.3429480), wk = 0.0625000
k( 12) = ( 0.1198235 -0.4891101 -0.0470120), wk = 0.0625000
k( 13) = ( 0.1187735 -0.2118248 0.1475936), wk = 0.0625000
k( 14) = ( 0.1181582 -0.2123679 0.4435295), wk = 0.0625000
k( 15) = ( 0.1200040 -0.2107386 -0.4442784), wk = 0.0625000
k( 16) = ( 0.1193887 -0.2112817 -0.1483424), wk = 0.0625000
k( 17) = ( 0.3560662 -0.0792744 -0.0558162), wk = 0.0625000
k( 18) = ( 0.3554509 -0.0798175 0.2401198), wk = 0.0625000
k( 19) = ( 0.3572968 -0.0781882 -0.6476882), wk = 0.0625000
k( 20) = ( 0.3566815 -0.0787313 -0.3517522), wk = 0.0625000
k( 21) = ( 0.3556315 0.1985541 -0.1571467), wk = 0.0625000
k( 22) = ( 0.3550162 0.1980110 0.1387893), wk = 0.0625000
k( 23) = ( 0.3568621 0.1996402 -0.7490186), wk = 0.0625000
k( 24) = ( 0.3562468 0.1990971 -0.4530826), wk = 0.0625000
k( 25) = ( 0.3569357 -0.6349313 0.1468447), wk = 0.0625000
k( 26) = ( 0.3563204 -0.6354744 0.4427807), wk = 0.0625000
k( 27) = ( 0.3581662 -0.6338451 -0.4450273), wk = 0.0625000
k( 28) = ( 0.3575509 -0.6343882 -0.1490913), wk = 0.0625000
k( 29) = ( 0.3565009 -0.3571028 0.0455142), wk = 0.0625000
k( 30) = ( 0.3558857 -0.3576459 0.3414502), wk = 0.0625000
k( 31) = ( 0.3577315 -0.3560167 -0.5463578), wk = 0.0625000
k( 32) = ( 0.3571162 -0.3565597 -0.2504218), wk = 0.0625000
extrapolated charge 9.98768, renormalised to 10.00000
total cpu time spent up to now is 37.08 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.64E-08, avg # of iterations = 1.1
total cpu time spent up to now is 38.12 secs
total energy = -25.49948594 Ry
Harris-Foulkes estimate = -25.49233023 Ry
estimated scf accuracy < 0.00000265 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 38.59 secs
total energy = -25.49948673 Ry
Harris-Foulkes estimate = -25.49948712 Ry
estimated scf accuracy < 0.00000086 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.59E-09, avg # of iterations = 1.5
total cpu time spent up to now is 38.98 secs
End of self-consistent calculation
k = 0.1183 0.0660 0.0463 ( 531 PWs) bands (ev):
-7.1512 1.6787 5.5483 5.5585 6.4542 9.8875 10.4496 10.4850
14.4678
k = 0.1177 0.0655 0.3422 ( 522 PWs) bands (ev):
-6.1409 -0.9087 3.9396 5.5908 7.9629 8.2220 9.0159 11.7986
13.8775
k = 0.1196 0.0671-0.5456 ( 520 PWs) bands (ev):
-4.6328 -3.2289 4.5406 4.6857 6.1686 9.2173 9.6094 10.3455
15.5332
k = 0.1190 0.0665-0.2497 ( 525 PWs) bands (ev):
-6.5738 0.1039 4.6784 5.2413 6.6550 9.3460 10.1213 11.3864
13.4121
k = 0.1179 0.3438-0.0551 ( 522 PWs) bands (ev):
-6.1407 -0.9193 3.9394 5.6040 7.9833 8.2295 9.0174 11.7901
13.8698
k = 0.1173 0.3433 0.2409 ( 519 PWs) bands (ev):
-5.7742 -0.6893 2.9198 3.9964 5.2983 10.1500 11.8641 11.9657
13.6795
k = 0.1191 0.3449-0.6469 ( 510 PWs) bands (ev):
-4.2072 -2.6258 1.8311 2.8274 6.1613 9.8345 12.4271 13.6148
13.9315
k = 0.1185 0.3444-0.3510 ( 521 PWs) bands (ev):
-5.0481 -2.2534 2.7526 4.7635 6.0435 9.3518 11.1039 12.1271
13.6202
k = 0.1192-0.4897 0.2489 ( 520 PWs) bands (ev):
-4.6331 -3.2373 4.5330 4.6996 6.1847 9.2336 9.6160 10.3424
15.5330
k = 0.1186-0.4902 0.5449 ( 510 PWs) bands (ev):
-4.2061 -2.6339 1.8355 2.8292 6.1667 9.8469 12.4430 13.6193
13.9183
k = 0.1204-0.4886-0.3429 ( 510 PWs) bands (ev):
-4.5118 -1.9991 1.8600 3.4623 4.1048 9.7430 12.8770 14.1994
14.8125
k = 0.1198-0.4891-0.0470 ( 521 PWs) bands (ev):
-5.0443 -2.2574 2.7732 4.7377 6.0445 9.3393 11.0829 12.1178
13.6423
k = 0.1188-0.2118 0.1476 ( 525 PWs) bands (ev):
-6.5752 0.1022 4.6892 5.2428 6.6405 9.3470 10.1375 11.3909
13.4090
k = 0.1182-0.2124 0.4435 ( 521 PWs) bands (ev):
-5.0500 -2.2483 2.7492 4.7568 6.0511 9.3563 11.0901 12.1325
13.6178
k = 0.1200-0.2107-0.4443 ( 521 PWs) bands (ev):
-5.0423 -2.2562 2.7698 4.7360 6.0497 9.3376 11.0643 12.1161
13.6262
k = 0.1194-0.2113-0.1483 ( 525 PWs) bands (ev):
-6.5726 0.1103 4.6724 5.2679 6.5869 9.3503 10.1554 11.3827
13.3759
k = 0.3561-0.0793-0.0558 ( 522 PWs) bands (ev):
-6.1298 -0.9162 3.9159 5.6090 7.9840 8.2117 8.9758 11.7856
13.8215
k = 0.3555-0.0798 0.2401 ( 519 PWs) bands (ev):
-5.7713 -0.6847 2.9068 4.0106 5.2913 10.1018 11.8519 11.9599
13.7090
k = 0.3573-0.0782-0.6477 ( 510 PWs) bands (ev):
-4.2183 -2.5948 1.8304 2.8152 6.1077 9.8500 12.3942 13.6117
13.9774
k = 0.3567-0.0787-0.3518 ( 521 PWs) bands (ev):
-5.0318 -2.2561 2.7719 4.7341 5.9954 9.3394 11.0714 12.0703
13.6570
k = 0.3556 0.1986-0.1571 ( 519 PWs) bands (ev):
-5.7686 -0.6884 2.9126 3.9987 5.2952 10.0930 11.8624 11.9604
13.7121
k = 0.3550 0.1980 0.1388 ( 522 PWs) bands (ev):
-5.9727 -1.5938 5.7047 5.7469 6.9192 8.4150 8.4731 9.5466
15.6264
k = 0.3569 0.1996-0.7490 ( 520 PWs) bands (ev):
-4.9747 -2.1016 2.0857 4.5695 5.8830 10.0054 10.2839 13.0954
15.1567
k = 0.3562 0.1991-0.4531 ( 510 PWs) bands (ev):
-4.5198 -1.9616 1.8250 3.4673 4.0933 9.6950 12.8768 14.2442
14.8292
k = 0.3569-0.6349 0.1468 ( 510 PWs) bands (ev):
-4.2144 -2.6018 1.8318 2.8164 6.1065 9.8607 12.3881 13.6165
13.9724
k = 0.3563-0.6355 0.4428 ( 520 PWs) bands (ev):
-4.9746 -2.1084 2.0813 4.5832 5.8975 10.0035 10.2910 13.0835
15.1458
k = 0.3582-0.6338-0.4450 ( 520 PWs) bands (ev):
-4.9631 -2.1221 2.0774 4.5815 5.9031 9.9799 10.3043 13.0909
15.1749
k = 0.3576-0.6344-0.1491 ( 510 PWs) bands (ev):
-4.1885 -2.6327 1.8305 2.8141 6.1240 9.8337 12.4362 13.6048
13.9220
k = 0.3565-0.3571 0.0455 ( 521 PWs) bands (ev):
-5.0357 -2.2521 2.7718 4.7293 5.9979 9.3455 11.0760 12.0784
13.6701
k = 0.3559-0.3576 0.3415 ( 510 PWs) bands (ev):
-4.5254 -1.9650 1.8316 3.4807 4.0915 9.7061 12.8784 14.2461
14.8232
k = 0.3577-0.3560-0.5464 ( 510 PWs) bands (ev):
-4.1914 -2.6337 1.8335 2.8147 6.1305 9.8357 12.4580 13.6047
13.9131
k = 0.3571-0.3566-0.2504 ( 520 PWs) bands (ev):
-4.5921 -3.2614 4.4947 4.6877 6.1824 9.2141 9.5858 10.3154
15.5823
the Fermi energy is 8.1621 ev
! total energy = -25.49948681 Ry
Harris-Foulkes estimate = -25.49948683 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00052004 -0.00060009 -0.00073598
atom 2 type 1 force = -0.00052004 0.00060009 0.00073598
Total force = 0.001531 Total SCF correction = 0.000047
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -3.41
-0.00001777 0.00000139 -0.00000258 -2.61 0.21 -0.38
0.00000139 -0.00002928 -0.00000138 0.21 -4.31 -0.20
-0.00000258 -0.00000138 -0.00002252 -0.38 -0.20 -3.31
Entering Dynamics; it = 13 time = 0.08712 pico-seconds
new lattice vectors (alat unit) :
1.052437793 0.002510781 0.001251422
0.549435285 0.900953859 0.002770761
0.549993337 0.307734500 0.845818816
new unit-cell volume = 275.4570 (a.u.)^3
new positions in cryst coord
As 0.272357937 0.272548100 0.272337615
As -0.272357937 -0.272548100 -0.272337615
new positions in cart coord (alat unit)
As 0.586171202 0.330044773 0.231444279
As -0.586171202 -0.330044773 -0.231444279
Ekin = 0.00038516 Ry T = 491.7 K Etot = -25.49910165
new unit-cell volume = 275.45705 a.u.^3 ( 40.81852 Ang^3 )
CELL_PARAMETERS (alat)
1.052437793 0.002510781 0.001251422
0.549435285 0.900953859 0.002770761
0.549993337 0.307734500 0.845818816
ATOMIC_POSITIONS (crystal)
As 0.272357937 0.272548100 0.272337615
As -0.272357937 -0.272548100 -0.272337615
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1185583 0.0662973 0.0465723), wk = 0.0625000
k( 2) = ( 0.1182080 0.0656005 0.3426252), wk = 0.0625000
k( 3) = ( 0.1192591 0.0676909 -0.5455335), wk = 0.0625000
k( 4) = ( 0.1189087 0.0669941 -0.2494806), wk = 0.0625000
k( 5) = ( 0.1180147 0.3444226 -0.0542646), wk = 0.0625000
k( 6) = ( 0.1176643 0.3437258 0.2417883), wk = 0.0625000
k( 7) = ( 0.1187154 0.3458163 -0.6463705), wk = 0.0625000
k( 8) = ( 0.1183651 0.3451194 -0.3503175), wk = 0.0625000
k( 9) = ( 0.1196456 -0.4899533 0.2482462), wk = 0.0625000
k( 10) = ( 0.1192952 -0.4906501 0.5442991), wk = 0.0625000
k( 11) = ( 0.1203463 -0.4885597 -0.3438597), wk = 0.0625000
k( 12) = ( 0.1199959 -0.4892565 -0.0478068), wk = 0.0625000
k( 13) = ( 0.1191019 -0.2118280 0.1474092), wk = 0.0625000
k( 14) = ( 0.1187516 -0.2125248 0.4434622), wk = 0.0625000
k( 15) = ( 0.1198027 -0.2104344 -0.4446966), wk = 0.0625000
k( 16) = ( 0.1194523 -0.2111312 -0.1486437), wk = 0.0625000
k( 17) = ( 0.3565690 -0.0785365 -0.0554991), wk = 0.0625000
k( 18) = ( 0.3562186 -0.0792333 0.2405539), wk = 0.0625000
k( 19) = ( 0.3572697 -0.0771429 -0.6476049), wk = 0.0625000
k( 20) = ( 0.3569193 -0.0778397 -0.3515520), wk = 0.0625000
k( 21) = ( 0.3560253 0.1995888 -0.1563360), wk = 0.0625000
k( 22) = ( 0.3556750 0.1988920 0.1397169), wk = 0.0625000
k( 23) = ( 0.3567261 0.2009824 -0.7484418), wk = 0.0625000
k( 24) = ( 0.3563757 0.2002856 -0.4523889), wk = 0.0625000
k( 25) = ( 0.3576562 -0.6347872 0.1461748), wk = 0.0625000
k( 26) = ( 0.3573058 -0.6354840 0.4422277), wk = 0.0625000
k( 27) = ( 0.3583569 -0.6333936 -0.4459310), wk = 0.0625000
k( 28) = ( 0.3580065 -0.6340904 -0.1498781), wk = 0.0625000
k( 29) = ( 0.3571126 -0.3566618 0.0453379), wk = 0.0625000
k( 30) = ( 0.3567622 -0.3573587 0.3413908), wk = 0.0625000
k( 31) = ( 0.3578133 -0.3552682 -0.5467680), wk = 0.0625000
k( 32) = ( 0.3574629 -0.3559650 -0.2507151), wk = 0.0625000
extrapolated charge 9.97173, renormalised to 10.00000
total cpu time spent up to now is 39.32 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.05E-08, avg # of iterations = 1.0
total cpu time spent up to now is 40.35 secs
total energy = -25.49949886 Ry
Harris-Foulkes estimate = -25.48303036 Ry
estimated scf accuracy < 0.00000504 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.04E-08, avg # of iterations = 3.0
total cpu time spent up to now is 40.88 secs
total energy = -25.49950448 Ry
Harris-Foulkes estimate = -25.49950591 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-08, avg # of iterations = 1.0
total cpu time spent up to now is 41.26 secs
total energy = -25.49950448 Ry
Harris-Foulkes estimate = -25.49950472 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.22E-09, avg # of iterations = 1.4
total cpu time spent up to now is 41.65 secs
End of self-consistent calculation
k = 0.1186 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1331 1.7318 5.5567 5.5949 6.5012 9.9348 10.4994 10.5165
14.4777
k = 0.1182 0.0656 0.3426 ( 522 PWs) bands (ev):
-6.1171 -0.8864 3.9709 5.6410 8.0083 8.2667 9.0258 11.8585
13.8872
k = 0.1193 0.0677-0.5455 ( 520 PWs) bands (ev):
-4.5954 -3.2267 4.5724 4.7244 6.2099 9.2718 9.6379 10.4093
15.6092
k = 0.1189 0.0670-0.2495 ( 525 PWs) bands (ev):
-6.5560 0.1348 4.7096 5.2920 6.6812 9.3991 10.1862 11.4298
13.4340
k = 0.1180 0.3444-0.0543 ( 522 PWs) bands (ev):
-6.1187 -0.8904 3.9756 5.6434 8.0150 8.2718 9.0338 11.8525
13.8935
k = 0.1177 0.3437 0.2418 ( 519 PWs) bands (ev):
-5.7494 -0.6426 2.9482 4.0012 5.3223 10.1571 11.9079 12.0136
13.7337
k = 0.1187 0.3458-0.6464 ( 510 PWs) bands (ev):
-4.1768 -2.5983 1.8492 2.8537 6.1893 9.8761 12.4550 13.6650
13.9881
k = 0.1184 0.3451-0.3503 ( 521 PWs) bands (ev):
-5.0237 -2.2348 2.7928 4.7823 6.0900 9.4074 11.1559 12.1520
13.6798
k = 0.1196-0.4900 0.2482 ( 520 PWs) bands (ev):
-4.6036 -3.2231 4.5754 4.7300 6.2158 9.2802 9.6450 10.4105
15.6027
k = 0.1193-0.4907 0.5443 ( 510 PWs) bands (ev):
-4.1813 -2.5952 1.8504 2.8553 6.1878 9.8872 12.4508 13.6666
13.9913
k = 0.1203-0.4886-0.3439 ( 510 PWs) bands (ev):
-4.4973 -1.9312 1.8601 3.4695 4.1392 9.7586 12.9333 14.2667
14.8733
k = 0.1200-0.4893-0.0478 ( 521 PWs) bands (ev):
-5.0254 -2.2242 2.7934 4.7691 6.0954 9.3868 11.1255 12.1632
13.6726
k = 0.1191-0.2118 0.1474 ( 525 PWs) bands (ev):
-6.5572 0.1345 4.7147 5.2884 6.6843 9.3973 10.1883 11.4345
13.4396
k = 0.1188-0.2125 0.4435 ( 521 PWs) bands (ev):
-5.0233 -2.2323 2.7922 4.7779 6.0859 9.4121 11.1488 12.1469
13.6843
k = 0.1198-0.2104-0.4447 ( 521 PWs) bands (ev):
-5.0217 -2.2260 2.7970 4.7639 6.0892 9.3875 11.1146 12.1502
13.6746
k = 0.1195-0.2111-0.1486 ( 525 PWs) bands (ev):
-6.5562 0.1536 4.6836 5.3013 6.6597 9.3877 10.1801 11.4393
13.4361
k = 0.3566-0.0785-0.0555 ( 522 PWs) bands (ev):
-6.1113 -0.8788 3.9704 5.6224 7.9955 8.2542 9.0150 11.8272
13.8786
k = 0.3562-0.0792 0.2406 ( 519 PWs) bands (ev):
-5.7447 -0.6505 2.9363 4.0274 5.3152 10.1421 11.8955 11.9964
13.7303
k = 0.3573-0.0771-0.6476 ( 510 PWs) bands (ev):
-4.1744 -2.5918 1.8525 2.8416 6.1590 9.8704 12.4660 13.6832
14.0035
k = 0.3569-0.0778-0.3516 ( 521 PWs) bands (ev):
-5.0153 -2.2218 2.7872 4.7632 6.0677 9.3727 11.1144 12.1429
13.6746
k = 0.3560 0.1996-0.1563 ( 519 PWs) bands (ev):
-5.7436 -0.6540 2.9403 4.0220 5.3176 10.1475 11.9008 11.9966
13.7247
k = 0.3557 0.1989 0.1397 ( 522 PWs) bands (ev):
-5.9419 -1.5618 5.7385 5.7581 6.9452 8.4579 8.4677 9.5740
15.6769
k = 0.3567 0.2010-0.7484 ( 520 PWs) bands (ev):
-4.9348 -2.0851 2.0967 4.6018 5.9143 10.0233 10.3317 13.1386
15.1914
k = 0.3564 0.2003-0.4524 ( 510 PWs) bands (ev):
-4.4879 -1.9477 1.8586 3.4902 4.1222 9.7550 12.9299 14.2743
14.8995
k = 0.3577-0.6348 0.1462 ( 510 PWs) bands (ev):
-4.1747 -2.5945 1.8530 2.8442 6.1633 9.8764 12.4609 13.6871
14.0026
k = 0.3573-0.6355 0.4422 ( 520 PWs) bands (ev):
-4.9368 -2.0851 2.0968 4.6059 5.9187 10.0267 10.3314 13.1318
15.1857
k = 0.3584-0.6334-0.4459 ( 520 PWs) bands (ev):
-4.9317 -2.0870 2.1068 4.5874 5.9103 10.0177 10.3286 13.1326
15.2334
k = 0.3580-0.6341-0.1499 ( 510 PWs) bands (ev):
-4.1656 -2.5988 1.8447 2.8456 6.1649 9.8700 12.4584 13.6667
13.9770
k = 0.3571-0.3567 0.0453 ( 521 PWs) bands (ev):
-5.0187 -2.2174 2.7829 4.7641 6.0699 9.3767 11.1183 12.1508
13.6770
k = 0.3568-0.3574 0.3414 ( 510 PWs) bands (ev):
-4.4939 -1.9402 1.8555 3.4969 4.1208 9.7523 12.9314 14.2833
14.8965
k = 0.3578-0.3553-0.5468 ( 510 PWs) bands (ev):
-4.1697 -2.5930 1.8453 2.8446 6.1592 9.8751 12.4592 13.6645
13.9809
k = 0.3575-0.3560-0.2507 ( 520 PWs) bands (ev):
-4.5908 -3.2102 4.5526 4.7047 6.2005 9.2550 9.6222 10.3784
15.6436
the Fermi energy is 8.2053 ev
! total energy = -25.49950452 Ry
Harris-Foulkes estimate = -25.49950453 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00050705 -0.00017364 -0.00003896
atom 2 type 1 force = 0.00050705 0.00017364 0.00003896
Total force = 0.000760 Total SCF correction = 0.000091
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -1.84
-0.00000015 0.00000496 0.00000219 -0.02 0.73 0.32
0.00000496 -0.00001936 0.00000241 0.73 -2.85 0.35
0.00000219 0.00000241 -0.00001807 0.32 0.35 -2.66
Entering Dynamics; it = 14 time = 0.09438 pico-seconds
new lattice vectors (alat unit) :
1.052561391 0.002570208 0.001520491
0.550496584 0.900006427 0.002788308
0.550593543 0.305856306 0.844983373
new unit-cell volume = 274.8856 (a.u.)^3
new positions in cryst coord
As 0.272337777 0.272544309 0.272342533
As -0.272337777 -0.272544309 -0.272342533
new positions in cart coord (alat unit)
As 0.586636980 0.329289275 0.231298936
As -0.586636980 -0.329289275 -0.231298936
Ekin = 0.00038359 Ry T = 454.9 K Etot = -25.49912093
new unit-cell volume = 274.88564 a.u.^3 ( 40.73385 Ang^3 )
CELL_PARAMETERS (alat)
1.052561391 0.002570208 0.001520491
0.550496584 0.900006427 0.002788308
0.550593543 0.305856306 0.844983373
ATOMIC_POSITIONS (crystal)
As 0.272337777 0.272544309 0.272342533
As -0.272337777 -0.272544309 -0.272342533
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1185287 0.0662441 0.0467201), wk = 0.0625000
k( 2) = ( 0.1181021 0.0655868 0.3430998), wk = 0.0625000
k( 3) = ( 0.1193817 0.0675587 -0.5460392), wk = 0.0625000
k( 4) = ( 0.1189552 0.0669014 -0.2496596), wk = 0.0625000
k( 5) = ( 0.1179939 0.3446581 -0.0537082), wk = 0.0625000
k( 6) = ( 0.1175674 0.3440008 0.2426715), wk = 0.0625000
k( 7) = ( 0.1188470 0.3459728 -0.6464675), wk = 0.0625000
k( 8) = ( 0.1184204 0.3453154 -0.3500879), wk = 0.0625000
k( 9) = ( 0.1195982 -0.4905840 0.2475767), wk = 0.0625000
k( 10) = ( 0.1191717 -0.4912413 0.5439564), wk = 0.0625000
k( 11) = ( 0.1204513 -0.4892693 -0.3451826), wk = 0.0625000
k( 12) = ( 0.1200247 -0.4899267 -0.0488030), wk = 0.0625000
k( 13) = ( 0.1190634 -0.2121699 0.1471484), wk = 0.0625000
k( 14) = ( 0.1186369 -0.2128273 0.4435281), wk = 0.0625000
k( 15) = ( 0.1199165 -0.2108553 -0.4456109), wk = 0.0625000
k( 16) = ( 0.1194900 -0.2115126 -0.1492313), wk = 0.0625000
k( 17) = ( 0.3565473 -0.0790245 -0.0557911), wk = 0.0625000
k( 18) = ( 0.3561208 -0.0796818 0.2405886), wk = 0.0625000
k( 19) = ( 0.3574004 -0.0777098 -0.6485504), wk = 0.0625000
k( 20) = ( 0.3569739 -0.0783671 -0.3521707), wk = 0.0625000
k( 21) = ( 0.3560125 0.1993896 -0.1562194), wk = 0.0625000
k( 22) = ( 0.3555860 0.1987323 0.1401603), wk = 0.0625000
k( 23) = ( 0.3568656 0.2007042 -0.7489787), wk = 0.0625000
k( 24) = ( 0.3564391 0.2000469 -0.4525990), wk = 0.0625000
k( 25) = ( 0.3576169 -0.6358525 0.1450655), wk = 0.0625000
k( 26) = ( 0.3571903 -0.6365098 0.4414452), wk = 0.0625000
k( 27) = ( 0.3584699 -0.6345379 -0.4476938), wk = 0.0625000
k( 28) = ( 0.3580434 -0.6351952 -0.1513141), wk = 0.0625000
k( 29) = ( 0.3570821 -0.3574385 0.0446372), wk = 0.0625000
k( 30) = ( 0.3566556 -0.3580958 0.3410169), wk = 0.0625000
k( 31) = ( 0.3579352 -0.3561238 -0.5481221), wk = 0.0625000
k( 32) = ( 0.3575086 -0.3567812 -0.2517424), wk = 0.0625000
extrapolated charge 9.97921, renormalised to 10.00000
total cpu time spent up to now is 41.99 secs
per-process dynamical memory: 4.1 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 = 2.73E-08, avg # of iterations = 1.2
total cpu time spent up to now is 42.90 secs
total energy = -25.49950483 Ry
Harris-Foulkes estimate = -25.48737713 Ry
estimated scf accuracy < 0.00000272 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 43.44 secs
total energy = -25.49950844 Ry
Harris-Foulkes estimate = -25.49950925 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 43.82 secs
total energy = -25.49950848 Ry
Harris-Foulkes estimate = -25.49950858 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.71E-09, avg # of iterations = 1.0
total cpu time spent up to now is 44.19 secs
End of self-consistent calculation
k = 0.1185 0.0662 0.0467 ( 531 PWs) bands (ev):
-7.1241 1.7637 5.5899 5.6174 6.5276 9.9659 10.5297 10.5503
14.4992
k = 0.1181 0.0656 0.3431 ( 522 PWs) bands (ev):
-6.1047 -0.8631 3.9876 5.6639 8.0483 8.3009 9.0582 11.8732
13.9167
k = 0.1194 0.0676-0.5460 ( 520 PWs) bands (ev):
-4.5830 -3.2017 4.5801 4.7469 6.2434 9.3085 9.6673 10.4203
15.6378
k = 0.1190 0.0669-0.2497 ( 525 PWs) bands (ev):
-6.5464 0.1720 4.7301 5.3139 6.6924 9.4238 10.2194 11.4699
13.4651
k = 0.1180 0.3447-0.0537 ( 522 PWs) bands (ev):
-6.1080 -0.8697 3.9926 5.6717 8.0595 8.3100 9.0696 11.8747
13.9253
k = 0.1176 0.3440 0.2427 ( 519 PWs) bands (ev):
-5.7315 -0.6299 2.9698 4.0204 5.3493 10.1838 11.9626 12.0428
13.7612
k = 0.1188 0.3460-0.6465 ( 510 PWs) bands (ev):
-4.1500 -2.5838 1.8619 2.8661 6.2051 9.9122 12.4773 13.7108
14.0171
k = 0.1184 0.3453-0.3501 ( 521 PWs) bands (ev):
-5.0158 -2.2004 2.8033 4.7997 6.1146 9.4258 11.1959 12.2107
13.7154
k = 0.1196-0.4906 0.2476 ( 520 PWs) bands (ev):
-4.5930 -3.2026 4.5882 4.7585 6.2526 9.3229 9.6787 10.4295
15.6221
k = 0.1192-0.4912 0.5440 ( 510 PWs) bands (ev):
-4.1560 -2.5804 1.8651 2.8670 6.2038 9.9229 12.4751 13.7177
14.0259
k = 0.1205-0.4893-0.3452 ( 510 PWs) bands (ev):
-4.4634 -1.9261 1.8748 3.4839 4.1516 9.7755 12.9643 14.2947
14.9364
k = 0.1200-0.4899-0.0488 ( 521 PWs) bands (ev):
-5.0051 -2.2124 2.8124 4.8015 6.1079 9.4093 11.1801 12.1874
13.6974
k = 0.1191-0.2122 0.1471 ( 525 PWs) bands (ev):
-6.5476 0.1666 4.7429 5.3076 6.7007 9.4252 10.2240 11.4725
13.4705
k = 0.1186-0.2128 0.4435 ( 521 PWs) bands (ev):
-5.0138 -2.1964 2.7999 4.7947 6.1050 9.4270 11.1880 12.2037
13.7202
k = 0.1199-0.2109-0.4456 ( 521 PWs) bands (ev):
-4.9999 -2.2104 2.8137 4.7923 6.0974 9.4008 11.1599 12.1745
13.6972
k = 0.1195-0.2115-0.1492 ( 525 PWs) bands (ev):
-6.5426 0.1762 4.7072 5.3202 6.6980 9.4251 10.1989 11.4566
13.4569
k = 0.3565-0.0790-0.0558 ( 522 PWs) bands (ev):
-6.1009 -0.8436 3.9781 5.6442 8.0134 8.2817 9.0398 11.8902
13.9105
k = 0.3561-0.0797 0.2406 ( 519 PWs) bands (ev):
-5.7355 -0.6192 2.9487 4.0569 5.3363 10.1719 11.9317 12.0370
13.7721
k = 0.3574-0.0777-0.6486 ( 510 PWs) bands (ev):
-4.1636 -2.5663 1.8679 2.8595 6.1852 9.9260 12.5055 13.7116
14.0238
k = 0.3570-0.0784-0.3522 ( 521 PWs) bands (ev):
-5.0002 -2.1995 2.8081 4.7765 6.0945 9.4134 11.1315 12.1696
13.7027
k = 0.3560 0.1994-0.1562 ( 519 PWs) bands (ev):
-5.7358 -0.6201 2.9552 4.0453 5.3403 10.1795 11.9384 12.0429
13.7685
k = 0.3556 0.1987 0.1402 ( 522 PWs) bands (ev):
-5.9322 -1.5443 5.7670 5.7854 6.9863 8.4806 8.5079 9.6143
15.7073
k = 0.3569 0.2007-0.7490 ( 520 PWs) bands (ev):
-4.9227 -2.0672 2.1153 4.6272 5.9500 10.0563 10.3761 13.1706
15.2287
k = 0.3564 0.2000-0.4526 ( 510 PWs) bands (ev):
-4.4805 -1.9155 1.8750 3.5129 4.1455 9.7799 12.9687 14.3151
14.9269
k = 0.3576-0.6359 0.1451 ( 510 PWs) bands (ev):
-4.1667 -2.5693 1.8698 2.8644 6.1961 9.9341 12.4988 13.7155
14.0257
k = 0.3572-0.6365 0.4414 ( 520 PWs) bands (ev):
-4.9256 -2.0669 2.1126 4.6358 5.9561 10.0619 10.3765 13.1644
15.2114
k = 0.3585-0.6345-0.4477 ( 520 PWs) bands (ev):
-4.9183 -2.0605 2.1203 4.6039 5.9260 10.0527 10.3684 13.1950
15.2557
k = 0.3580-0.6352-0.1513 ( 510 PWs) bands (ev):
-4.1522 -2.5713 1.8592 2.8584 6.1952 9.8885 12.4934 13.6996
14.0210
k = 0.3571-0.3574 0.0446 ( 521 PWs) bands (ev):
-5.0035 -2.1976 2.8035 4.7807 6.0954 9.4233 11.1438 12.1752
13.7079
k = 0.3567-0.3581 0.3410 ( 510 PWs) bands (ev):
-4.4846 -1.9120 1.8714 3.5260 4.1396 9.7765 12.9697 14.3270
14.9305
k = 0.3579-0.3561-0.5481 ( 510 PWs) bands (ev):
-4.1549 -2.5649 1.8606 2.8545 6.1829 9.8911 12.4980 13.7026
14.0281
k = 0.3575-0.3568-0.2517 ( 520 PWs) bands (ev):
-4.5651 -3.1993 4.5789 4.7201 6.2140 9.2738 9.6445 10.4176
15.6554
the Fermi energy is 8.2360 ev
! total energy = -25.49950846 Ry
Harris-Foulkes estimate = -25.49950850 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00078478 -0.00034527 -0.00021655
atom 2 type 1 force = 0.00078478 0.00034527 0.00021655
Total force = 0.001251 Total SCF correction = 0.000167
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.00
0.00000499 -0.00000006 -0.00000079 0.73 -0.01 -0.12
-0.00000006 -0.00000264 0.00000912 -0.01 -0.39 1.34
-0.00000079 0.00000912 -0.00000237 -0.12 1.34 -0.35
Entering Dynamics; it = 15 time = 0.10164 pico-seconds
new lattice vectors (alat unit) :
1.052634905 0.002630213 0.001511097
0.550533489 0.899033925 0.002886428
0.550622412 0.307513832 0.845001270
new unit-cell volume = 274.5923 (a.u.)^3
new positions in cryst coord
As 0.272307587 0.272524440 0.272324531
As -0.272307587 -0.272524440 -0.272324531
new positions in cart coord (alat unit)
As 0.586622291 0.329468504 0.231312680
As -0.586622291 -0.329468504 -0.231312680
Ekin = 0.00008172 Ry T = 422.6 K Etot = -25.49942674
new unit-cell volume = 274.59232 a.u.^3 ( 40.69038 Ang^3 )
CELL_PARAMETERS (alat)
1.052634905 0.002630213 0.001511097
0.550533489 0.899033925 0.002886428
0.550622412 0.307513832 0.845001270
ATOMIC_POSITIONS (crystal)
As 0.272307587 0.272524440 0.272324531
As -0.272307587 -0.272524440 -0.272324531
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1185171 0.0663134 0.0465675), wk = 0.0625000
k( 2) = ( 0.1180933 0.0656213 0.3429530), wk = 0.0625000
k( 3) = ( 0.1193646 0.0676975 -0.5462036), wk = 0.0625000
k( 4) = ( 0.1189408 0.0670055 -0.2498181), wk = 0.0625000
k( 5) = ( 0.1179657 0.3450518 -0.0545121), wk = 0.0625000
k( 6) = ( 0.1175420 0.3443597 0.2418735), wk = 0.0625000
k( 7) = ( 0.1188132 0.3464360 -0.6472831), wk = 0.0625000
k( 8) = ( 0.1183894 0.3457439 -0.3508976), wk = 0.0625000
k( 9) = ( 0.1196198 -0.4911635 0.2487265), wk = 0.0625000
k( 10) = ( 0.1191961 -0.4918556 0.5451120), wk = 0.0625000
k( 11) = ( 0.1204673 -0.4897793 -0.3440446), wk = 0.0625000
k( 12) = ( 0.1200436 -0.4904714 -0.0476590), wk = 0.0625000
k( 13) = ( 0.1190685 -0.2124251 0.1476470), wk = 0.0625000
k( 14) = ( 0.1186447 -0.2131172 0.4440325), wk = 0.0625000
k( 15) = ( 0.1199159 -0.2110409 -0.4451241), wk = 0.0625000
k( 16) = ( 0.1194922 -0.2117330 -0.1487385), wk = 0.0625000
k( 17) = ( 0.3565264 -0.0791063 -0.0556036), wk = 0.0625000
k( 18) = ( 0.3561026 -0.0797983 0.2407819), wk = 0.0625000
k( 19) = ( 0.3573738 -0.0777221 -0.6483747), wk = 0.0625000
k( 20) = ( 0.3569501 -0.0784142 -0.3519892), wk = 0.0625000
k( 21) = ( 0.3559750 0.1996322 -0.1566831), wk = 0.0625000
k( 22) = ( 0.3555512 0.1989401 0.1397024), wk = 0.0625000
k( 23) = ( 0.3568225 0.2010164 -0.7494542), wk = 0.0625000
k( 24) = ( 0.3563987 0.2003243 -0.4530687), wk = 0.0625000
k( 25) = ( 0.3576291 -0.6365831 0.1465554), wk = 0.0625000
k( 26) = ( 0.3572054 -0.6372752 0.4429409), wk = 0.0625000
k( 27) = ( 0.3584766 -0.6351990 -0.4462156), wk = 0.0625000
k( 28) = ( 0.3580529 -0.6358910 -0.1498301), wk = 0.0625000
k( 29) = ( 0.3570777 -0.3578447 0.0454759), wk = 0.0625000
k( 30) = ( 0.3566540 -0.3585368 0.3418614), wk = 0.0625000
k( 31) = ( 0.3579252 -0.3564605 -0.5472952), wk = 0.0625000
k( 32) = ( 0.3575015 -0.3571526 -0.2509096), wk = 0.0625000
extrapolated charge 9.98932, renormalised to 10.00000
total cpu time spent up to now is 44.53 secs
per-process dynamical memory: 4.1 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 = 1.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 45.45 secs
total energy = -25.49951125 Ry
Harris-Foulkes estimate = -25.49327292 Ry
estimated scf accuracy < 0.00000138 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 2.3
total cpu time spent up to now is 45.93 secs
total energy = -25.49951238 Ry
Harris-Foulkes estimate = -25.49951266 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.86E-09, avg # of iterations = 1.2
total cpu time spent up to now is 46.31 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1194 1.7787 5.6081 5.6314 6.5398 9.9840 10.5549 10.5576
14.5313
k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1003 -0.8506 3.9935 5.6819 8.0686 8.3208 9.0765 11.8978
13.9368
k = 0.1194 0.0677-0.5462 ( 520 PWs) bands (ev):
-4.5754 -3.1954 4.5920 4.7638 6.2589 9.3286 9.6846 10.4368
15.6362
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5405 0.1836 4.7506 5.3196 6.7089 9.4407 10.2359 11.4824
13.4779
k = 0.1180 0.3451-0.0545 ( 522 PWs) bands (ev):
-6.1000 -0.8464 3.9939 5.6755 8.0609 8.3174 9.0758 11.8973
13.9395
k = 0.1175 0.3444 0.2419 ( 519 PWs) bands (ev):
-5.7289 -0.6101 2.9731 4.0425 5.3573 10.2015 11.9768 12.0649
13.7852
k = 0.1188 0.3464-0.6473 ( 510 PWs) bands (ev):
-4.1492 -2.5660 1.8734 2.8726 6.2186 9.9370 12.5068 13.7292
14.0360
k = 0.1184 0.3457-0.3509 ( 521 PWs) bands (ev):
-5.0019 -2.1908 2.8130 4.8061 6.1164 9.4383 11.1999 12.2134
13.7256
k = 0.1196-0.4912 0.2487 ( 520 PWs) bands (ev):
-4.5754 -3.1907 4.5933 4.7575 6.2528 9.3219 9.6816 10.4352
15.6387
k = 0.1192-0.4919 0.5451 ( 510 PWs) bands (ev):
-4.1495 -2.5629 1.8713 2.8723 6.2164 9.9342 12.4997 13.7261
14.0391
k = 0.1205-0.4898-0.3440 ( 510 PWs) bands (ev):
-4.4648 -1.9066 1.8832 3.5070 4.1602 9.7911 12.9843 14.3209
14.9457
k = 0.1200-0.4905-0.0477 ( 521 PWs) bands (ev):
-4.9976 -2.1917 2.8180 4.8004 6.1159 9.4209 11.1780 12.2076
13.7140
k = 0.1191-0.2124 0.1476 ( 525 PWs) bands (ev):
-6.5400 0.1857 4.7448 5.3196 6.7128 9.4387 10.2298 11.4819
13.4800
k = 0.1186-0.2131 0.4440 ( 521 PWs) bands (ev):
-5.0018 -2.1928 2.8151 4.8083 6.1148 9.4387 11.2041 12.2114
13.7272
k = 0.1199-0.2110-0.4451 ( 521 PWs) bands (ev):
-4.9984 -2.1935 2.8204 4.8018 6.1146 9.4249 11.1863 12.2065
13.7209
k = 0.1195-0.2117-0.1487 ( 525 PWs) bands (ev):
-6.5387 0.1942 4.7275 5.3278 6.7005 9.4353 10.2246 11.4803
13.4742
k = 0.3565-0.0791-0.0556 ( 522 PWs) bands (ev):
-6.0956 -0.8383 3.9884 5.6644 8.0477 8.3055 9.0617 11.8907
13.9288
k = 0.3561-0.0798 0.2408 ( 519 PWs) bands (ev):
-5.7278 -0.6108 2.9647 4.0581 5.3523 10.1911 11.9667 12.0583
13.7880
k = 0.3574-0.0777-0.6484 ( 510 PWs) bands (ev):
-4.1514 -2.5587 1.8752 2.8666 6.2016 9.9382 12.5127 13.7351
14.0457
k = 0.3570-0.0784-0.3520 ( 521 PWs) bands (ev):
-4.9954 -2.1866 2.8133 4.7938 6.1026 9.4237 11.1737 12.1997
13.7245
k = 0.3560 0.1996-0.1567 ( 519 PWs) bands (ev):
-5.7282 -0.6107 2.9622 4.0639 5.3506 10.1939 11.9639 12.0559
13.7853
k = 0.3556 0.1989 0.1397 ( 522 PWs) bands (ev):
-5.9275 -1.5372 5.7857 5.7995 7.0110 8.5056 8.5166 9.6359
15.7226
k = 0.3568 0.2010-0.7495 ( 520 PWs) bands (ev):
-4.9173 -2.0566 2.1219 4.6440 5.9658 10.0781 10.3990 13.1959
15.2322
k = 0.3564 0.2003-0.4531 ( 510 PWs) bands (ev):
-4.4689 -1.9078 1.8811 3.5303 4.1493 9.7905 12.9853 14.3349
14.9541
k = 0.3576-0.6366 0.1466 ( 510 PWs) bands (ev):
-4.1519 -2.5564 1.8743 2.8657 6.2004 9.9343 12.5147 13.7342
14.0461
k = 0.3572-0.6373 0.4429 ( 520 PWs) bands (ev):
-4.9172 -2.0543 2.1244 4.6380 5.9606 10.0786 10.3962 13.1991
15.2394
k = 0.3585-0.6352-0.4462 ( 520 PWs) bands (ev):
-4.9135 -2.0550 2.1288 4.6267 5.9536 10.0723 10.3949 13.2047
15.2646
k = 0.3581-0.6359-0.1498 ( 510 PWs) bands (ev):
-4.1446 -2.5606 1.8698 2.8653 6.2018 9.9234 12.5164 13.7239
14.0331
k = 0.3571-0.3578 0.0455 ( 521 PWs) bands (ev):
-4.9944 -2.1868 2.8130 4.7947 6.1022 9.4200 11.1696 12.1987
13.7192
k = 0.3567-0.3585 0.3419 ( 510 PWs) bands (ev):
-4.4681 -1.9046 1.8787 3.5242 4.1512 9.7865 12.9849 14.3348
14.9535
k = 0.3579-0.3565-0.5473 ( 510 PWs) bands (ev):
-4.1444 -2.5598 1.8686 2.8660 6.2008 9.9244 12.5074 13.7218
14.0358
k = 0.3575-0.3572-0.2509 ( 520 PWs) bands (ev):
-4.5636 -3.1879 4.5815 4.7421 6.2416 9.3044 9.6663 10.4205
15.6612
the Fermi energy is 8.1185 ev
! total energy = -25.49951241 Ry
Harris-Foulkes estimate = -25.49951244 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00068057 -0.00050318 -0.00033312
atom 2 type 1 force = 0.00068057 0.00050318 0.00033312
Total force = 0.001286 Total SCF correction = 0.000131
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 1.02
0.00001100 -0.00000027 -0.00000219 1.62 -0.04 -0.32
-0.00000027 0.00000357 -0.00000107 -0.04 0.52 -0.16
-0.00000219 -0.00000107 0.00000632 -0.32 -0.16 0.93
Entering Dynamics; it = 16 time = 0.10890 pico-seconds
new lattice vectors (alat unit) :
1.052858892 0.002590636 0.001474066
0.550643930 0.899637231 0.002866093
0.550702811 0.307515738 0.845052480
new unit-cell volume = 274.8649 (a.u.)^3
new positions in cryst coord
As 0.272285414 0.272476402 0.272280228
As -0.272285414 -0.272476402 -0.272280228
new positions in cart coord (alat unit)
As 0.586661084 0.329565764 0.231273391
As -0.586661084 -0.329565764 -0.231273391
Ekin = 0.00001829 Ry T = 394.5 K Etot = -25.49949412
new unit-cell volume = 274.86494 a.u.^3 ( 40.73078 Ang^3 )
CELL_PARAMETERS (alat)
1.052858892 0.002590636 0.001474066
0.550643930 0.899637231 0.002866093
0.550702811 0.307515738 0.845052480
ATOMIC_POSITIONS (crystal)
As 0.272285414 0.272476402 0.272280228
As -0.272285414 -0.272476402 -0.272280228
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184961 0.0662682 0.0465833), wk = 0.0625000
k( 2) = ( 0.1180829 0.0655770 0.3429438), wk = 0.0625000
k( 3) = ( 0.1193225 0.0676507 -0.5461376), wk = 0.0625000
k( 4) = ( 0.1189093 0.0669594 -0.2497771), wk = 0.0625000
k( 5) = ( 0.1179521 0.3448127 -0.0544249), wk = 0.0625000
k( 6) = ( 0.1175389 0.3441215 0.2419355), wk = 0.0625000
k( 7) = ( 0.1187786 0.3461952 -0.6471458), wk = 0.0625000
k( 8) = ( 0.1183653 0.3455040 -0.3507854), wk = 0.0625000
k( 9) = ( 0.1195840 -0.4908209 0.2485998), wk = 0.0625000
k( 10) = ( 0.1191708 -0.4915121 0.5449603), wk = 0.0625000
k( 11) = ( 0.1204105 -0.4894384 -0.3441211), wk = 0.0625000
k( 12) = ( 0.1199972 -0.4901296 -0.0477606), wk = 0.0625000
k( 13) = ( 0.1190400 -0.2122763 0.1475916), wk = 0.0625000
k( 14) = ( 0.1186268 -0.2129676 0.4439520), wk = 0.0625000
k( 15) = ( 0.1198665 -0.2108939 -0.4451293), wk = 0.0625000
k( 16) = ( 0.1194533 -0.2115851 -0.1487689), wk = 0.0625000
k( 17) = ( 0.3564454 -0.0790487 -0.0556022), wk = 0.0625000
k( 18) = ( 0.3560322 -0.0797399 0.2407582), wk = 0.0625000
k( 19) = ( 0.3572719 -0.0776662 -0.6483231), wk = 0.0625000
k( 20) = ( 0.3568587 -0.0783575 -0.3519627), wk = 0.0625000
k( 21) = ( 0.3559015 0.1994958 -0.1566105), wk = 0.0625000
k( 22) = ( 0.3554883 0.1988046 0.1397500), wk = 0.0625000
k( 23) = ( 0.3567279 0.2008783 -0.7493313), wk = 0.0625000
k( 24) = ( 0.3563147 0.2001871 -0.4529709), wk = 0.0625000
k( 25) = ( 0.3575334 -0.6361378 0.1464143), wk = 0.0625000
k( 26) = ( 0.3571201 -0.6368290 0.4427747), wk = 0.0625000
k( 27) = ( 0.3583598 -0.6347553 -0.4463066), wk = 0.0625000
k( 28) = ( 0.3579466 -0.6354465 -0.1499462), wk = 0.0625000
k( 29) = ( 0.3569894 -0.3575932 0.0454060), wk = 0.0625000
k( 30) = ( 0.3565762 -0.3582845 0.3417665), wk = 0.0625000
k( 31) = ( 0.3578158 -0.3562108 -0.5473149), wk = 0.0625000
k( 32) = ( 0.3574026 -0.3569020 -0.2509544), wk = 0.0625000
extrapolated charge 10.00992, renormalised to 10.00000
total cpu time spent up to now is 46.65 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.44E-09, avg # of iterations = 2.9
total cpu time spent up to now is 47.57 secs
total energy = -25.49951352 Ry
Harris-Foulkes estimate = -25.50530532 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.19E-09, avg # of iterations = 3.0
total cpu time spent up to now is 48.13 secs
total energy = -25.49951388 Ry
Harris-Foulkes estimate = -25.49951406 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 48.51 secs
total energy = -25.49951385 Ry
Harris-Foulkes estimate = -25.49951390 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 48.89 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1236 1.7606 5.5964 5.6213 6.5247 9.9714 10.5401 10.5429
14.5142
k = 0.1181 0.0656 0.3429 ( 522 PWs) bands (ev):
-6.1048 -0.8621 3.9842 5.6710 8.0512 8.3018 9.0573 11.8796
13.9228
k = 0.1193 0.0677-0.5461 ( 520 PWs) bands (ev):
-4.5803 -3.2041 4.5812 4.7528 6.2429 9.3100 9.6654 10.4185
15.6249
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5451 0.1702 4.7384 5.3090 6.6961 9.4219 10.2227 11.4641
13.4618
k = 0.1180 0.3448-0.0544 ( 522 PWs) bands (ev):
-6.1058 -0.8613 3.9861 5.6695 8.0492 8.3027 9.0608 11.8812
13.9277
k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev):
-5.7346 -0.6236 2.9662 4.0328 5.3439 10.1907 11.9568 12.0480
13.7663
k = 0.1188 0.3462-0.6471 ( 510 PWs) bands (ev):
-4.1562 -2.5764 1.8657 2.8646 6.2064 9.9180 12.4922 13.7079
14.0163
k = 0.1184 0.3455-0.3508 ( 521 PWs) bands (ev):
-5.0087 -2.2033 2.8081 4.7957 6.1068 9.4230 11.1838 12.1974
13.7112
k = 0.1196-0.4908 0.2486 ( 520 PWs) bands (ev):
-4.5837 -3.2015 4.5854 4.7525 6.2416 9.3103 9.6673 10.4214
15.6205
k = 0.1192-0.4915 0.5450 ( 510 PWs) bands (ev):
-4.1585 -2.5730 1.8654 2.8646 6.2044 9.9188 12.4868 13.7085
14.0222
k = 0.1204-0.4894-0.3441 ( 510 PWs) bands (ev):
-4.4735 -1.9146 1.8732 3.4981 4.1500 9.7823 12.9649 14.2995
14.9213
k = 0.1200-0.4901-0.0478 ( 521 PWs) bands (ev):
-5.0055 -2.2027 2.8118 4.7900 6.1070 9.4069 11.1633 12.1940
13.7008
k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev):
-6.5451 0.1695 4.7391 5.3066 6.7022 9.4216 10.2198 11.4642
13.4648
k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev):
-5.0077 -2.2034 2.8081 4.7957 6.1020 9.4228 11.1847 12.1935
13.7137
k = 0.1199-0.2109-0.4451 ( 521 PWs) bands (ev):
-5.0043 -2.2029 2.8136 4.7877 6.1023 9.4057 11.1621 12.1895
13.7054
k = 0.1195-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5437 0.1808 4.7172 5.3160 6.6878 9.4168 10.2122 11.4636
13.4596
k = 0.3564-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.1006 -0.8512 3.9803 5.6547 8.0321 8.2885 9.0451 11.8709
13.9163
k = 0.3560-0.0797 0.2408 ( 519 PWs) bands (ev):
-5.7329 -0.6256 2.9564 4.0523 5.3379 10.1796 11.9450 12.0386
13.7675
k = 0.3573-0.0777-0.6483 ( 510 PWs) bands (ev):
-4.1577 -2.5691 1.8683 2.8572 6.1862 9.9179 12.5014 13.7170
14.0268
k = 0.3569-0.0784-0.3520 ( 521 PWs) bands (ev):
-5.0014 -2.1969 2.8068 4.7814 6.0909 9.4032 11.1517 12.1841
13.7077
k = 0.3559 0.1995-0.1566 ( 519 PWs) bands (ev):
-5.7335 -0.6254 2.9569 4.0521 5.3382 10.1845 11.9452 12.0391
13.7649
k = 0.3555 0.1988 0.1397 ( 522 PWs) bands (ev):
-5.9320 -1.5494 5.7754 5.7894 6.9956 8.4916 8.5013 9.6167
15.7077
k = 0.3567 0.2009-0.7493 ( 520 PWs) bands (ev):
-4.9221 -2.0692 2.1162 4.6328 5.9503 10.0602 10.3808 13.1791
15.2203
k = 0.3563 0.2002-0.4530 ( 510 PWs) bands (ev):
-4.4754 -1.9184 1.8723 3.5189 4.1395 9.7822 12.9651 14.3110
14.9305
k = 0.3575-0.6361 0.1464 ( 510 PWs) bands (ev):
-4.1594 -2.5684 1.8684 2.8583 6.1896 9.9178 12.5007 13.7175
14.0280
k = 0.3571-0.6368 0.4428 ( 520 PWs) bands (ev):
-4.9231 -2.0673 2.1168 4.6317 5.9484 10.0624 10.3790 13.1798
15.2185
k = 0.3584-0.6348-0.4463 ( 520 PWs) bands (ev):
-4.9189 -2.0677 2.1229 4.6172 5.9395 10.0556 10.3768 13.1855
15.2505
k = 0.3579-0.6354-0.1499 ( 510 PWs) bands (ev):
-4.1515 -2.5720 1.8624 2.8579 6.1909 9.9063 12.5001 13.7041
14.0127
k = 0.3570-0.3576 0.0454 ( 521 PWs) bands (ev):
-5.0016 -2.1967 2.8051 4.7838 6.0907 9.4044 11.1537 12.1845
13.7057
k = 0.3566-0.3583 0.3418 ( 510 PWs) bands (ev):
-4.4758 -1.9155 1.8693 3.5193 4.1384 9.7781 12.9651 14.3147
14.9324
k = 0.3578-0.3562-0.5473 ( 510 PWs) bands (ev):
-4.1521 -2.5693 1.8620 2.8568 6.1855 9.9073 12.4954 13.7044
14.0173
k = 0.3574-0.3569-0.2510 ( 520 PWs) bands (ev):
-4.5712 -3.1955 4.5712 4.7333 6.2276 9.2889 9.6495 10.4026
15.6480
the Fermi energy is 8.2391 ev
! total energy = -25.49951385 Ry
Harris-Foulkes estimate = -25.49951386 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00044239 -0.00019617 -0.00003297
atom 2 type 1 force = 0.00044239 0.00019617 0.00003297
Total force = 0.000686 Total SCF correction = 0.000097
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.18
0.00000592 -0.00000083 0.00000006 0.87 -0.12 0.01
-0.00000083 -0.00000053 0.00000191 -0.12 -0.08 0.28
0.00000006 0.00000191 -0.00000167 0.01 0.28 -0.25
Entering Dynamics; it = 17 time = 0.11616 pico-seconds
new lattice vectors (alat unit) :
1.053162965 0.002580844 0.001476304
0.550785521 0.899626096 0.002888787
0.550821508 0.307531296 0.845044300
new unit-cell volume = 274.9371 (a.u.)^3
new positions in cryst coord
As 0.272212971 0.272427996 0.272273734
As -0.272212971 -0.272427996 -0.272273734
new positions in cart coord (alat unit)
As 0.586708244 0.329518568 0.231272222
As -0.586708244 -0.329518568 -0.231272222
Ekin = 0.00000312 Ry T = 369.9 K Etot = -25.49951073
new unit-cell volume = 274.93705 a.u.^3 ( 40.74147 Ang^3 )
CELL_PARAMETERS (alat)
1.053162965 0.002580844 0.001476304
0.550785521 0.899626096 0.002888787
0.550821508 0.307531296 0.845044300
ATOMIC_POSITIONS (crystal)
As 0.272212971 0.272427996 0.272273734
As -0.272212971 -0.272427996 -0.272273734
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184624 0.0662698 0.0465873), wk = 0.0625000
k( 2) = ( 0.1180487 0.0655715 0.3429536), wk = 0.0625000
k( 3) = ( 0.1192898 0.0676665 -0.5461453), wk = 0.0625000
k( 4) = ( 0.1188761 0.0669682 -0.2497790), wk = 0.0625000
k( 5) = ( 0.1179214 0.3448186 -0.0544305), wk = 0.0625000
k( 6) = ( 0.1175077 0.3441203 0.2419358), wk = 0.0625000
k( 7) = ( 0.1187488 0.3462154 -0.6471631), wk = 0.0625000
k( 8) = ( 0.1183351 0.3455170 -0.3507968), wk = 0.0625000
k( 9) = ( 0.1195444 -0.4908278 0.2486228), wk = 0.0625000
k( 10) = ( 0.1191306 -0.4915262 0.5449891), wk = 0.0625000
k( 11) = ( 0.1203718 -0.4894311 -0.3441098), wk = 0.0625000
k( 12) = ( 0.1199581 -0.4901295 -0.0477435), wk = 0.0625000
k( 13) = ( 0.1190034 -0.2122790 0.1476051), wk = 0.0625000
k( 14) = ( 0.1185896 -0.2129774 0.4439714), wk = 0.0625000
k( 15) = ( 0.1198308 -0.2108823 -0.4451275), wk = 0.0625000
k( 16) = ( 0.1194171 -0.2115806 -0.1487612), wk = 0.0625000
k( 17) = ( 0.3563419 -0.0790410 -0.0555866), wk = 0.0625000
k( 18) = ( 0.3559281 -0.0797394 0.2407797), wk = 0.0625000
k( 19) = ( 0.3571693 -0.0776443 -0.6483193), wk = 0.0625000
k( 20) = ( 0.3567556 -0.0783427 -0.3519530), wk = 0.0625000
k( 21) = ( 0.3558009 0.1995078 -0.1566044), wk = 0.0625000
k( 22) = ( 0.3553871 0.1988094 0.1397619), wk = 0.0625000
k( 23) = ( 0.3566283 0.2009045 -0.7493370), wk = 0.0625000
k( 24) = ( 0.3562146 0.2002062 -0.4529707), wk = 0.0625000
k( 25) = ( 0.3574239 -0.6361387 0.1464489), wk = 0.0625000
k( 26) = ( 0.3570101 -0.6368370 0.4428152), wk = 0.0625000
k( 27) = ( 0.3582513 -0.6347419 -0.4462837), wk = 0.0625000
k( 28) = ( 0.3578376 -0.6354403 -0.1499174), wk = 0.0625000
k( 29) = ( 0.3568829 -0.3575898 0.0454311), wk = 0.0625000
k( 30) = ( 0.3564691 -0.3582882 0.3417974), wk = 0.0625000
k( 31) = ( 0.3577103 -0.3561931 -0.5473015), wk = 0.0625000
k( 32) = ( 0.3572966 -0.3568915 -0.2509352), wk = 0.0625000
extrapolated charge 10.00262, renormalised to 10.00000
total cpu time spent up to now is 49.23 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.44E-10, avg # of iterations = 3.8
total cpu time spent up to now is 50.18 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1235 1.7553 5.5986 5.6188 6.5199 9.9709 10.5377 10.5395
14.5107
k = 0.1180 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1046 -0.8644 3.9819 5.6709 8.0477 8.2969 9.0511 11.8724
13.9206
k = 0.1193 0.0677-0.5461 ( 520 PWs) bands (ev):
-4.5806 -3.2041 4.5772 4.7523 6.2387 9.3063 9.6584 10.4094
15.6188
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5452 0.1691 4.7370 5.3051 6.6924 9.4141 10.2212 11.4593
13.4560
k = 0.1179 0.3448-0.0544 ( 522 PWs) bands (ev):
-6.1056 -0.8637 3.9832 5.6701 8.0460 8.2977 9.0539 11.8751
13.9246
k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev):
-5.7341 -0.6285 2.9652 4.0343 5.3382 10.1903 11.9526 12.0428
13.7578
k = 0.1187 0.3462-0.6472 ( 510 PWs) bands (ev):
-4.1556 -2.5777 1.8639 2.8611 6.2011 9.9134 12.4903 13.7044
14.0097
k = 0.1183 0.3455-0.3508 ( 521 PWs) bands (ev):
-5.0090 -2.2033 2.8072 4.7902 6.1036 9.4138 11.1766 12.1956
13.7059
k = 0.1195-0.4908 0.2486 ( 520 PWs) bands (ev):
-4.5832 -3.2026 4.5813 4.7524 6.2375 9.3066 9.6600 10.4129
15.6143
k = 0.1191-0.4915 0.5450 ( 510 PWs) bands (ev):
-4.1575 -2.5750 1.8639 2.8609 6.1995 9.9133 12.4861 13.7056
14.0152
k = 0.1204-0.4894-0.3441 ( 510 PWs) bands (ev):
-4.4729 -1.9169 1.8691 3.4996 4.1444 9.7817 12.9586 14.2912
14.9166
k = 0.1200-0.4901-0.0477 ( 521 PWs) bands (ev):
-5.0053 -2.2045 2.8115 4.7857 6.1029 9.4003 11.1597 12.1903
13.6970
k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev):
-6.5451 0.1679 4.7382 5.3030 6.6982 9.4144 10.2187 11.4587
13.4581
k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev):
-5.0079 -2.2034 2.8070 4.7904 6.0990 9.4129 11.1777 12.1924
13.7079
k = 0.1198-0.2109-0.4451 ( 521 PWs) bands (ev):
-5.0044 -2.2040 2.8125 4.7836 6.0988 9.3980 11.1583 12.1873
13.7006
k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5437 0.1772 4.7192 5.3115 6.6855 9.4108 10.2121 11.4572
13.4525
k = 0.3563-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.1009 -0.8545 3.9773 5.6575 8.0305 8.2851 9.0393 11.8681
13.9138
k = 0.3559-0.0797 0.2408 ( 519 PWs) bands (ev):
-5.7329 -0.6292 2.9563 4.0514 5.3327 10.1798 11.9418 12.0352
13.7602
k = 0.3572-0.0776-0.6483 ( 510 PWs) bands (ev):
-4.1579 -2.5704 1.8664 2.8548 6.1831 9.9145 12.4977 13.7114
14.0192
k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev):
-5.0021 -2.1984 2.8071 4.7773 6.0889 9.3979 11.1478 12.1817
13.7037
k = 0.3558 0.1995-0.1566 ( 519 PWs) bands (ev):
-5.7337 -0.6285 2.9568 4.0509 5.3330 10.1840 11.9418 12.0362
13.7585
k = 0.3554 0.1988 0.1398 ( 522 PWs) bands (ev):
-5.9314 -1.5548 5.7777 5.7883 6.9952 8.4875 8.4980 9.6114
15.7029
k = 0.3566 0.2009-0.7493 ( 520 PWs) bands (ev):
-4.9212 -2.0739 2.1164 4.6320 5.9462 10.0560 10.3783 13.1760
15.2159
k = 0.3562 0.2002-0.4530 ( 510 PWs) bands (ev):
-4.4766 -1.9173 1.8678 3.5179 4.1360 9.7809 12.9594 14.3029
14.9223
k = 0.3574-0.6361 0.1464 ( 510 PWs) bands (ev):
-4.1597 -2.5696 1.8666 2.8559 6.1865 9.9143 12.4973 13.7116
14.0206
k = 0.3570-0.6368 0.4428 ( 520 PWs) bands (ev):
-4.9221 -2.0723 2.1166 4.6313 5.9445 10.0578 10.3769 13.1772
15.2133
k = 0.3583-0.6347-0.4463 ( 520 PWs) bands (ev):
-4.9182 -2.0726 2.1214 4.6185 5.9363 10.0515 10.3753 13.1833
15.2408
k = 0.3578-0.6354-0.1499 ( 510 PWs) bands (ev):
-4.1522 -2.5732 1.8614 2.8550 6.1881 9.9023 12.4980 13.7003
14.0073
k = 0.3569-0.3576 0.0454 ( 521 PWs) bands (ev):
-5.0020 -2.1990 2.8059 4.7797 6.0884 9.3993 11.1503 12.1812
13.7021
k = 0.3565-0.3583 0.3418 ( 510 PWs) bands (ev):
-4.4763 -1.9158 1.8653 3.5184 4.1346 9.7774 12.9592 14.3057
14.9250
k = 0.3577-0.3562-0.5473 ( 510 PWs) bands (ev):
-4.1522 -2.5713 1.8612 2.8538 6.1831 9.9025 12.4943 13.7013
14.0114
k = 0.3573-0.3569-0.2509 ( 520 PWs) bands (ev):
-4.5711 -3.1986 4.5688 4.7355 6.2247 9.2871 9.6439 10.3971
15.6383
the Fermi energy is 8.2349 ev
! total energy = -25.49951470 Ry
Harris-Foulkes estimate = -25.50104603 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00019505 -0.00010618 0.00000476
atom 2 type 1 force = 0.00019505 0.00010618 -0.00000476
Total force = 0.000314 Total SCF correction = 0.000198
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.69
-0.00000118 -0.00000158 -0.00000032 -0.17 -0.23 -0.05
-0.00000158 -0.00000607 0.00000164 -0.23 -0.89 0.24
-0.00000032 0.00000164 -0.00000691 -0.05 0.24 -1.02
Entering Dynamics; it = 18 time = 0.12342 pico-seconds
new lattice vectors (alat unit) :
1.053112897 0.002549698 0.001471758
0.550720609 0.899533979 0.002927346
0.550784006 0.307522713 0.844973460
new unit-cell volume = 274.8739 (a.u.)^3
new positions in cryst coord
As 0.272142427 0.272359344 0.272277670
As -0.272142427 -0.272359344 -0.272277670
new positions in cart coord (alat unit)
As 0.586556789 0.329421933 0.231265223
As -0.586556789 -0.329421933 -0.231265223
Ekin = 0.00000372 Ry T = 348.1 K Etot = -25.49951099
new unit-cell volume = 274.87392 a.u.^3 ( 40.73211 Ang^3 )
CELL_PARAMETERS (alat)
1.053112897 0.002549698 0.001471758
0.550720609 0.899533979 0.002927346
0.550784006 0.307522713 0.844973460
ATOMIC_POSITIONS (crystal)
As 0.272142427 0.272359344 0.272277670
As -0.272142427 -0.272359344 -0.272277670
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184701 0.0662784 0.0465889), wk = 0.0625000
k( 2) = ( 0.1180577 0.0655664 0.3429842), wk = 0.0625000
k( 3) = ( 0.1192951 0.0677024 -0.5462016), wk = 0.0625000
k( 4) = ( 0.1188826 0.0669904 -0.2498063), wk = 0.0625000
k( 5) = ( 0.1179369 0.3448554 -0.0544498), wk = 0.0625000
k( 6) = ( 0.1175244 0.3441433 0.2419455), wk = 0.0625000
k( 7) = ( 0.1187619 0.3462794 -0.6472404), wk = 0.0625000
k( 8) = ( 0.1183494 0.3455674 -0.3508451), wk = 0.0625000
k( 9) = ( 0.1195367 -0.4908756 0.2486664), wk = 0.0625000
k( 10) = ( 0.1191242 -0.4915876 0.5450617), wk = 0.0625000
k( 11) = ( 0.1203617 -0.4894515 -0.3441242), wk = 0.0625000
k( 12) = ( 0.1199492 -0.4901635 -0.0477289), wk = 0.0625000
k( 13) = ( 0.1190034 -0.2122986 0.1476277), wk = 0.0625000
k( 14) = ( 0.1185909 -0.2130106 0.4440230), wk = 0.0625000
k( 15) = ( 0.1198284 -0.2108746 -0.4451629), wk = 0.0625000
k( 16) = ( 0.1194159 -0.2115866 -0.1487676), wk = 0.0625000
k( 17) = ( 0.3563562 -0.0790298 -0.0555897), wk = 0.0625000
k( 18) = ( 0.3559437 -0.0797418 0.2408056), wk = 0.0625000
k( 19) = ( 0.3571812 -0.0776058 -0.6483803), wk = 0.0625000
k( 20) = ( 0.3567687 -0.0783178 -0.3519850), wk = 0.0625000
k( 21) = ( 0.3558229 0.1995472 -0.1566284), wk = 0.0625000
k( 22) = ( 0.3554104 0.1988352 0.1397668), wk = 0.0625000
k( 23) = ( 0.3566479 0.2009712 -0.7494190), wk = 0.0625000
k( 24) = ( 0.3562354 0.2002592 -0.4530237), wk = 0.0625000
k( 25) = ( 0.3574227 -0.6361837 0.1464877), wk = 0.0625000
k( 26) = ( 0.3570102 -0.6368957 0.4428830), wk = 0.0625000
k( 27) = ( 0.3582477 -0.6347597 -0.4463029), wk = 0.0625000
k( 28) = ( 0.3578352 -0.6354717 -0.1499076), wk = 0.0625000
k( 29) = ( 0.3568895 -0.3576068 0.0454490), wk = 0.0625000
k( 30) = ( 0.3564770 -0.3583188 0.3418443), wk = 0.0625000
k( 31) = ( 0.3577145 -0.3561827 -0.5473416), wk = 0.0625000
k( 32) = ( 0.3573020 -0.3568947 -0.2509463), wk = 0.0625000
extrapolated charge 9.99770, renormalised to 10.00000
total cpu time spent up to now is 50.52 secs
per-process dynamical memory: 4.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.78E-09, avg # of iterations = 3.2
total cpu time spent up to now is 51.42 secs
total energy = -25.49951509 Ry
Harris-Foulkes estimate = -25.49817386 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 51.90 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1212 1.7573 5.6037 5.6225 6.5222 9.9779 10.5418 10.5440
14.5141
k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1021 -0.8616 3.9849 5.6759 8.0508 8.2996 9.0514 11.8754
13.9269
k = 0.1193 0.0677-0.5462 ( 520 PWs) bands (ev):
-4.5780 -3.2008 4.5802 4.7567 6.2405 9.3103 9.6584 10.4106
15.6218
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5428 0.1728 4.7406 5.3069 6.6967 9.4147 10.2270 11.4616
13.4589
k = 0.1179 0.3449-0.0544 ( 522 PWs) bands (ev):
-6.1028 -0.8615 3.9856 5.6762 8.0501 8.3004 9.0533 11.8785
13.9294
k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev):
-5.7312 -0.6268 2.9690 4.0388 5.3381 10.1977 11.9565 12.0463
13.7582
k = 0.1188 0.3463-0.6472 ( 510 PWs) bands (ev):
-4.1524 -2.5745 1.8664 2.8628 6.2032 9.9161 12.4955 13.7093
14.0125
k = 0.1183 0.3456-0.3508 ( 521 PWs) bands (ev):
-5.0060 -2.2002 2.8112 4.7911 6.1066 9.4140 11.1792 12.2005
13.7093
k = 0.1195-0.4909 0.2487 ( 520 PWs) bands (ev):
-4.5795 -3.2008 4.5833 4.7575 6.2400 9.3111 9.6597 10.4140
15.6179
k = 0.1191-0.4916 0.5451 ( 510 PWs) bands (ev):
-4.1536 -2.5730 1.8666 2.8625 6.2023 9.9155 12.4936 13.7108
14.0166
k = 0.1204-0.4895-0.3441 ( 510 PWs) bands (ev):
-4.4701 -1.9132 1.8698 3.5042 4.1452 9.7888 12.9611 14.2917
14.9198
k = 0.1199-0.4902-0.0477 ( 521 PWs) bands (ev):
-5.0026 -2.2015 2.8159 4.7862 6.1060 9.4014 11.1633 12.1952
13.7019
k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev):
-6.5428 0.1713 4.7423 5.3054 6.7009 9.4154 10.2258 11.4608
13.4598
k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev):
-5.0052 -2.2001 2.8107 4.7913 6.1031 9.4127 11.1801 12.1985
13.7103
k = 0.1198-0.2109-0.4452 ( 521 PWs) bands (ev):
-5.0019 -2.2005 2.8159 4.7845 6.1031 9.3985 11.1615 12.1940
13.7036
k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5415 0.1802 4.7243 5.3136 6.6882 9.4119 10.2199 11.4595
13.4543
k = 0.3564-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.0983 -0.8529 3.9800 5.6645 8.0359 8.2884 9.0392 11.8713
13.9188
k = 0.3559-0.0797 0.2408 ( 519 PWs) bands (ev):
-5.7299 -0.6278 2.9606 4.0550 5.3330 10.1874 11.9465 12.0388
13.7605
k = 0.3572-0.0776-0.6484 ( 510 PWs) bands (ev):
-4.1544 -2.5675 1.8685 2.8567 6.1857 9.9171 12.5021 13.7160
14.0221
k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev):
-4.9995 -2.1954 2.8111 4.7787 6.0924 9.3986 11.1521 12.1872
13.7076
k = 0.3558 0.1995-0.1566 ( 519 PWs) bands (ev):
-5.7306 -0.6267 2.9611 4.0539 5.3333 10.1900 11.9466 12.0403
13.7601
k = 0.3554 0.1988 0.1398 ( 522 PWs) bands (ev):
-5.9279 -1.5554 5.7838 5.7923 7.0018 8.4895 8.5002 9.6135
15.7081
k = 0.3566 0.2010-0.7494 ( 520 PWs) bands (ev):
-4.9170 -2.0739 2.1202 4.6355 5.9475 10.0584 10.3832 13.1818
15.2196
k = 0.3562 0.2003-0.4530 ( 510 PWs) bands (ev):
-4.4738 -1.9121 1.8673 3.5209 4.1372 9.7865 12.9618 14.3040
14.9253
k = 0.3574-0.6362 0.1465 ( 510 PWs) bands (ev):
-4.1560 -2.5669 1.8688 2.8576 6.1886 9.9170 12.5018 13.7160
14.0234
k = 0.3570-0.6369 0.4429 ( 520 PWs) bands (ev):
-4.9175 -2.0729 2.1199 4.6356 5.9465 10.0596 10.3826 13.1830
15.2164
k = 0.3582-0.6348-0.4463 ( 520 PWs) bands (ev):
-4.9138 -2.0734 2.1245 4.6238 5.9391 10.0534 10.3811 13.1885
15.2426
k = 0.3578-0.6355-0.1499 ( 510 PWs) bands (ev):
-4.1487 -2.5707 1.8640 2.8570 6.1902 9.9060 12.5030 13.7050
14.0102
k = 0.3569-0.3576 0.0454 ( 521 PWs) bands (ev):
-4.9993 -2.1963 2.8106 4.7806 6.0918 9.4002 11.1548 12.1862
13.7070
k = 0.3565-0.3583 0.3418 ( 510 PWs) bands (ev):
-4.4730 -1.9122 1.8659 3.5219 4.1357 9.7845 12.9616 14.3057
14.9281
k = 0.3577-0.3562-0.5473 ( 510 PWs) bands (ev):
-4.1483 -2.5697 1.8639 2.8558 6.1863 9.9055 12.5013 13.7066
14.0130
k = 0.3573-0.3569-0.2509 ( 520 PWs) bands (ev):
-4.5679 -3.1971 4.5711 4.7416 6.2282 9.2928 9.6444 10.3987
15.6411
the Fermi energy is 8.2379 ev
! total energy = -25.49951518 Ry
Harris-Foulkes estimate = -25.49951521 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000129 -0.00000359 0.00003166
atom 2 type 1 force = -0.00000129 0.00000359 -0.00003166
Total force = 0.000045 Total SCF correction = 0.000234
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.37
0.00000053 -0.00000151 -0.00000043 0.08 -0.22 -0.06
-0.00000151 -0.00000381 0.00000148 -0.22 -0.56 0.22
-0.00000043 0.00000148 -0.00000435 -0.06 0.22 -0.64
Entering Dynamics; it = 19 time = 0.13068 pico-seconds
new lattice vectors (alat unit) :
1.053120273 0.002498473 0.001461443
0.550706817 0.899387505 0.002979478
0.550777152 0.307513565 0.844858235
new unit-cell volume = 274.7970 (a.u.)^3
new positions in cryst coord
As 0.272141066 0.272356022 0.272286906
As -0.272141066 -0.272356022 -0.272286906
new positions in cart coord (alat unit)
As 0.586554998 0.329365457 0.231253032
As -0.586554998 -0.329365457 -0.231253032
Ekin = 0.00000294 Ry T = 328.8 K Etot = -25.49951223
new unit-cell volume = 274.79701 a.u.^3 ( 40.72071 Ang^3 )
CELL_PARAMETERS (alat)
1.053120273 0.002498473 0.001461443
0.550706817 0.899387505 0.002979478
0.550777152 0.307513565 0.844858235
ATOMIC_POSITIONS (crystal)
As 0.272141066 0.272356022 0.272286906
As -0.272141066 -0.272356022 -0.272286906
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184730 0.0662866 0.0465922), wk = 0.0625000
k( 2) = ( 0.1180633 0.0655553 0.3430330), wk = 0.0625000
k( 3) = ( 0.1192923 0.0677490 -0.5462895), wk = 0.0625000
k( 4) = ( 0.1188826 0.0670178 -0.2498487), wk = 0.0625000
k( 5) = ( 0.1179522 0.3449072 -0.0544814), wk = 0.0625000
k( 6) = ( 0.1175426 0.3441760 0.2419595), wk = 0.0625000
k( 7) = ( 0.1187715 0.3463696 -0.6473630), wk = 0.0625000
k( 8) = ( 0.1183619 0.3456384 -0.3509222), wk = 0.0625000
k( 9) = ( 0.1195145 -0.4909547 0.2487392), wk = 0.0625000
k( 10) = ( 0.1191048 -0.4916859 0.5451801), wk = 0.0625000
k( 11) = ( 0.1203338 -0.4894923 -0.3441424), wk = 0.0625000
k( 12) = ( 0.1199241 -0.4902235 -0.0477016), wk = 0.0625000
k( 13) = ( 0.1189937 -0.2123341 0.1476657), wk = 0.0625000
k( 14) = ( 0.1185841 -0.2130653 0.4441065), wk = 0.0625000
k( 15) = ( 0.1198130 -0.2108717 -0.4452160), wk = 0.0625000
k( 16) = ( 0.1194034 -0.2116029 -0.1487751), wk = 0.0625000
k( 17) = ( 0.3563493 -0.0790298 -0.0555908), wk = 0.0625000
k( 18) = ( 0.3559397 -0.0797610 0.2408500), wk = 0.0625000
k( 19) = ( 0.3571686 -0.0775673 -0.6484725), wk = 0.0625000
k( 20) = ( 0.3567590 -0.0782985 -0.3520316), wk = 0.0625000
k( 21) = ( 0.3558286 0.1995909 -0.1566643), wk = 0.0625000
k( 22) = ( 0.3554189 0.1988597 0.1397765), wk = 0.0625000
k( 23) = ( 0.3566479 0.2010533 -0.7495460), wk = 0.0625000
k( 24) = ( 0.3562382 0.2003221 -0.4531052), wk = 0.0625000
k( 25) = ( 0.3573908 -0.6362710 0.1465563), wk = 0.0625000
k( 26) = ( 0.3569812 -0.6370023 0.4429971), wk = 0.0625000
k( 27) = ( 0.3582101 -0.6348086 -0.4463254), wk = 0.0625000
k( 28) = ( 0.3578005 -0.6355398 -0.1498846), wk = 0.0625000
k( 29) = ( 0.3568701 -0.3576504 0.0454827), wk = 0.0625000
k( 30) = ( 0.3564604 -0.3583816 0.3419236), wk = 0.0625000
k( 31) = ( 0.3576894 -0.3561880 -0.5473989), wk = 0.0625000
k( 32) = ( 0.3572797 -0.3569192 -0.2509581), wk = 0.0625000
extrapolated charge 9.99720, renormalised to 10.00000
total cpu time spent up to now is 52.24 secs
per-process dynamical memory: 4.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 3.1
total cpu time spent up to now is 53.17 secs
total energy = -25.49951538 Ry
Harris-Foulkes estimate = -25.49788065 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 2.2
total cpu time spent up to now is 53.65 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1200 1.7619 5.6080 5.6249 6.5260 9.9820 10.5461 10.5480
14.5193
k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1005 -0.8577 3.9871 5.6785 8.0543 8.3038 9.0553 11.8804
13.9309
k = 0.1193 0.0677-0.5463 ( 520 PWs) bands (ev):
-4.5757 -3.1981 4.5828 4.7589 6.2435 9.3140 9.6620 10.4145
15.6256
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5413 0.1770 4.7431 5.3100 6.7003 9.4190 10.2303 11.4660
13.4627
k = 0.1180 0.3449-0.0545 ( 522 PWs) bands (ev):
-6.1011 -0.8576 3.9876 5.6788 8.0538 8.3046 9.0569 11.8831
13.9330
k = 0.1175 0.3442 0.2420 ( 519 PWs) bands (ev):
-5.7296 -0.6230 2.9706 4.0428 5.3410 10.2011 11.9614 12.0508
13.7632
k = 0.1188 0.3464-0.6474 ( 510 PWs) bands (ev):
-4.1503 -2.5711 1.8683 2.8646 6.2059 9.9205 12.5003 13.7145
14.0177
k = 0.1184 0.3456-0.3509 ( 521 PWs) bands (ev):
-5.0037 -2.1971 2.8134 4.7936 6.1091 9.4171 11.1828 12.2044
13.7127
k = 0.1195-0.4910 0.2487 ( 520 PWs) bands (ev):
-4.5769 -3.1981 4.5855 4.7597 6.2432 9.3148 9.6632 10.4174
15.6222
k = 0.1191-0.4917 0.5452 ( 510 PWs) bands (ev):
-4.1513 -2.5697 1.8686 2.8643 6.2051 9.9199 12.4987 13.7158
14.0212
k = 0.1203-0.4895-0.3441 ( 510 PWs) bands (ev):
-4.4682 -1.9103 1.8721 3.5082 4.1474 9.7919 12.9663 14.2978
14.9259
k = 0.1199-0.4902-0.0477 ( 521 PWs) bands (ev):
-5.0007 -2.1980 2.8177 4.7889 6.1087 9.4057 11.1683 12.1999
13.7065
k = 0.1190-0.2123 0.1477 ( 525 PWs) bands (ev):
-6.5413 0.1756 4.7446 5.3087 6.7039 9.4196 10.2293 11.4652
13.4636
k = 0.1186-0.2131 0.4441 ( 521 PWs) bands (ev):
-5.0029 -2.1970 2.8129 4.7938 6.1061 9.4159 11.1836 12.2026
13.7136
k = 0.1198-0.2109-0.4452 ( 521 PWs) bands (ev):
-5.0001 -2.1972 2.8177 4.7874 6.1062 9.4031 11.1667 12.1989
13.7079
k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5401 0.1838 4.7285 5.3163 6.6916 9.4165 10.2246 11.4643
13.4584
k = 0.3563-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.0970 -0.8502 3.9825 5.6686 8.0417 8.2938 9.0440 11.8760
13.9230
k = 0.3559-0.0798 0.2409 ( 519 PWs) bands (ev):
-5.7283 -0.6241 2.9631 4.0572 5.3365 10.1913 11.9527 12.0439
13.7655
k = 0.3572-0.0776-0.6485 ( 510 PWs) bands (ev):
-4.1520 -2.5646 1.8701 2.8589 6.1895 9.9212 12.5055 13.7207
14.0268
k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev):
-4.9978 -2.1928 2.8134 4.7824 6.0959 9.4030 11.1588 12.1923
13.7118
k = 0.3558 0.1996-0.1567 ( 519 PWs) bands (ev):
-5.7289 -0.6232 2.9636 4.0562 5.3367 10.1936 11.9528 12.0452
13.7651
k = 0.3554 0.1989 0.1398 ( 522 PWs) bands (ev):
-5.9264 -1.5527 5.7879 5.7949 7.0068 8.4938 8.5037 9.6186
15.7124
k = 0.3566 0.2011-0.7495 ( 520 PWs) bands (ev):
-4.9151 -2.0707 2.1224 4.6379 5.9507 10.0629 10.3883 13.1877
15.2243
k = 0.3562 0.2003-0.4531 ( 510 PWs) bands (ev):
-4.4713 -1.9092 1.8694 3.5229 4.1401 9.7892 12.9669 14.3091
14.9314
k = 0.3574-0.6363 0.1466 ( 510 PWs) bands (ev):
-4.1533 -2.5641 1.8704 2.8597 6.1921 9.9212 12.5053 13.7207
14.0279
k = 0.3570-0.6370 0.4430 ( 520 PWs) bands (ev):
-4.9156 -2.0699 2.1221 4.6380 5.9499 10.0640 10.3878 13.1887
15.2215
k = 0.3582-0.6348-0.4463 ( 520 PWs) bands (ev):
-4.9121 -2.0706 2.1262 4.6277 5.9438 10.0582 10.3867 13.1932
15.2451
k = 0.3578-0.6355-0.1499 ( 510 PWs) bands (ev):
-4.1466 -2.5679 1.8662 2.8593 6.1937 9.9117 12.5069 13.7108
14.0153
k = 0.3569-0.3577 0.0455 ( 521 PWs) bands (ev):
-4.9976 -2.1936 2.8129 4.7841 6.0954 9.4044 11.1611 12.1915
13.7112
k = 0.3565-0.3584 0.3419 ( 510 PWs) bands (ev):
-4.4706 -1.9093 1.8682 3.5239 4.1387 9.7875 12.9667 14.3106
14.9338
k = 0.3577-0.3562-0.5474 ( 510 PWs) bands (ev):
-4.1463 -2.5671 1.8661 2.8582 6.1904 9.9112 12.5055 13.7121
14.0177
k = 0.3573-0.3569-0.2510 ( 520 PWs) bands (ev):
-4.5664 -3.1950 4.5740 4.7456 6.2331 9.2986 9.6495 10.4032
15.6435
the Fermi energy is 8.2427 ev
! total energy = -25.49951546 Ry
Harris-Foulkes estimate = -25.49951550 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00004845 -0.00004249 -0.00000129
atom 2 type 1 force = 0.00004845 0.00004249 0.00000129
Total force = 0.000091 Total SCF correction = 0.000238
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.14
0.00000164 -0.00000163 -0.00000060 0.24 -0.24 -0.09
-0.00000163 -0.00000206 0.00000104 -0.24 -0.30 0.15
-0.00000060 0.00000104 -0.00000234 -0.09 0.15 -0.34
Wentzcovitch Damped Dynamics: convergence achieved, Efinal= -25.49951546
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
1.053120273 0.002498473 0.001461443
0.550706817 0.899387505 0.002979478
0.550777152 0.307513565 0.844858235
final unit-cell volume = 274.7970 (a.u.)^3
input alat = 7.0103 (a.u.)
new unit-cell volume = 274.79701 a.u.^3 ( 40.72071 Ang^3 )
CELL_PARAMETERS (alat)
1.053120273 0.002498473 0.001461443
0.550706817 0.899387505 0.002979478
0.550777152 0.307513565 0.844858235
ATOMIC_POSITIONS (crystal)
As 0.272141066 0.272356022 0.272286906
As -0.272141066 -0.272356022 -0.272286906
Writing output data file pwscf.save
PWSCF : 53.91s CPU time, 54.57s wall time
init_run : 0.25s CPU
electrons : 46.94s CPU ( 20 calls, 2.347 s avg)
update_pot : 1.61s CPU ( 19 calls, 0.085 s avg)
forces : 0.86s CPU ( 20 calls, 0.043 s avg)
stress : 2.60s CPU ( 20 calls, 0.130 s avg)
Called by init_run:
wfcinit : 0.14s CPU
potinit : 0.03s CPU
Called by electrons:
c_bands : 39.74s CPU ( 96 calls, 0.414 s avg)
sum_band : 6.83s CPU ( 96 calls, 0.071 s avg)
v_of_rho : 0.20s CPU ( 104 calls, 0.002 s avg)
mix_rho : 0.07s CPU ( 96 calls, 0.001 s avg)
Called by c_bands:
init_us_2 : 0.90s CPU ( 7456 calls, 0.000 s avg)
cegterg : 39.11s CPU ( 3072 calls, 0.013 s avg)
Called by *egterg:
h_psi : 32.50s CPU ( 9735 calls, 0.003 s avg)
g_psi : 1.00s CPU ( 6631 calls, 0.000 s avg)
cdiaghg : 1.93s CPU ( 8711 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.40s CPU ( 9735 calls, 0.000 s avg)
General routines
calbec : 0.59s CPU ( 11015 calls, 0.000 s avg)
cft3 : 0.14s CPU ( 443 calls, 0.000 s avg)
cft3s : 33.66s CPU ( 172990 calls, 0.000 s avg)
davcio : 0.02s CPU ( 10528 calls, 0.000 s avg)
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