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Program PWSCF v.4.1a starts ...
Today is 11Jul2009 at 9:40:38
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 = 0
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)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.580130 0.000000 0.814524 )
a(2) = ( -0.290065 0.502407 0.814524 )
a(3) = ( -0.290065 -0.502407 0.814524 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.149169 0.000000 0.409237 )
b(2) = ( -0.574584 0.995209 0.409237 )
b(3) = ( -0.574584 -0.995209 0.409237 )
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)
4 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 As tau( 1) = ( 0.0000001 0.0000000 0.7086605 )
2 As tau( 2) = ( -0.0000001 0.0000000 -0.7086605 )
number of k points= 20 gaussian broad. (Ry)= 0.0050 ngauss = 1
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.1534638), wk = 0.0625000
k( 2) = ( -0.1436461 -0.2488023 0.2557731), wk = 0.1250000
k( 3) = ( 0.2872922 0.4976046 -0.0511547), wk = 0.1250000
k( 4) = ( 0.1436461 0.2488023 0.0511546), wk = 0.1250000
k( 5) = ( -0.2872922 0.0000000 0.3580823), wk = 0.0625000
k( 6) = ( 0.1436461 0.7464070 0.0511546), wk = 0.1250000
k( 7) = ( 0.0000000 0.4976046 0.1534638), wk = 0.1250000
k( 8) = ( 0.5745844 0.0000000 -0.2557731), wk = 0.0625000
k( 9) = ( 0.4309383 -0.2488023 -0.1534639), wk = 0.1250000
k( 10) = ( 0.2872922 0.0000000 -0.0511547), wk = 0.0625000
k( 11) = ( 0.2872922 0.0000000 0.2557730), wk = 0.0625000
k( 12) = ( 0.1436461 -0.2488023 0.3580822), wk = 0.1250000
k( 13) = ( 0.5745844 0.4976046 0.0511545), wk = 0.1250000
k( 14) = ( 0.4309383 0.2488023 0.1534638), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.4603915), wk = 0.0625000
k( 16) = ( 0.4309383 0.7464070 0.1534638), wk = 0.1250000
k( 17) = ( 0.2872922 0.4976046 0.2557730), wk = 0.1250000
k( 18) = ( 0.8618766 0.0000000 -0.1534640), wk = 0.0625000
k( 19) = ( 0.7182305 -0.2488023 -0.0511547), wk = 0.1250000
k( 20) = ( 0.5745844 0.0000000 0.0511545), 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 0.22 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 = 1.4
total cpu time spent up to now is 0.87 secs
total energy = -25.43995462 Ry
Harris-Foulkes estimate = -25.44370977 Ry
estimated scf accuracy < 0.01555494 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 1.10 secs
total energy = -25.44007971 Ry
Harris-Foulkes estimate = -25.44026239 Ry
estimated scf accuracy < 0.00088840 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.88E-06, avg # of iterations = 1.8
total cpu time spent up to now is 1.36 secs
total energy = -25.44011375 Ry
Harris-Foulkes estimate = -25.44011512 Ry
estimated scf accuracy < 0.00000511 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.11E-08, avg # of iterations = 3.3
total cpu time spent up to now is 1.71 secs
total energy = -25.44012207 Ry
Harris-Foulkes estimate = -25.44012244 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.72E-09, avg # of iterations = 1.4
total cpu time spent up to now is 1.95 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1535 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4359 11.0403 11.7601 11.7601
16.5645
k =-0.1436-0.2488 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.2873 0.4976-0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4705 4.7883 6.1553 7.8795 10.8148 12.5848 13.8261
17.7262
k = 0.1436 0.2488 0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3042 4.9859 7.1720 8.5434 10.8049 12.4702 13.9612
15.3511
k =-0.2873 0.0000 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2977 7.5158 10.4217 13.7075 13.7746
16.9045
k = 0.1436 0.7464 0.0512 ( 510 PWs) bands (ev):
-3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3233 15.7202
17.3489
k = 0.0000 0.4976 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6925 7.7777 12.3034 13.0675 13.4304
16.0961
k = 0.5746 0.0000-0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0242 10.0593 15.9112 17.7151
18.4776
k = 0.4309-0.2488-0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6925 7.7777 12.3034 13.0675 13.4304
16.0961
k = 0.2873 0.0000-0.0512 ( 525 PWs) bands (ev):
-6.3695 1.3042 4.9859 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.2873 0.0000 0.2558 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.1436-0.2488 0.3581 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2977 7.5158 10.4217 13.7075 13.7746
16.9045
k = 0.5746 0.4976 0.0512 ( 510 PWs) bands (ev):
-3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3234 15.7202
17.3489
k = 0.4309 0.2488 0.1535 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0961
k = 0.0000 0.0000 0.4604 ( 522 PWs) bands (ev):
-5.8586 0.8360 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.4309 0.7464 0.1535 ( 520 PWs) bands (ev):
-4.8493 -0.0499 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.2873 0.4976 0.2558 ( 510 PWs) bands (ev):
-4.0542 -1.5062 3.7084 3.7296 6.0242 10.0593 15.9112 17.7151
18.4775
k = 0.8619 0.0000-0.1535 ( 520 PWs) bands (ev):
-4.8493 -0.0499 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.7182-0.2488-0.0512 ( 510 PWs) bands (ev):
-3.8394 -1.8100 2.3270 4.2466 8.0538 11.6204 13.3233 15.7202
17.3489
k = 0.5746 0.0000 0.0512 ( 520 PWs) bands (ev):
-4.3490 -2.4705 4.7883 6.1554 7.8795 10.8148 12.5848 13.8261
17.7262
the Fermi energy is 10.0033 ev
! total energy = -25.44012216 Ry
Harris-Foulkes estimate = -25.44012217 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 7.72810113 Ry
hartree contribution = 1.22166391 Ry
xc contribution = -6.50440295 Ry
ewald contribution = -27.88552965 Ry
smearing contrib. (-TS) = 0.00004540 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000086 0.00000000 -0.12659888
atom 2 type 1 force = -0.00000086 0.00000000 0.12659888
Total force = 0.179038 Total SCF correction = 0.000025
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 217.53
0.00172381 0.00000000 0.00000000 253.58 0.00 0.00
0.00000000 0.00172376 0.00000000 0.00 253.57 0.00
0.00000000 0.00000000 0.00098859 0.00 0.00 145.43
BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -24.6061247574 Ry
new trust radius = 0.5000000000 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 194.64648 a.u.^3 ( 28.84363 Ang^3 )
CELL_PARAMETERS (alat)
0.542581890 0.000000000 0.738667227
-0.271290556 0.469888588 0.738667077
-0.271290556 -0.469888588 0.738667077
ATOMIC_POSITIONS (crystal)
As 0.278372783 0.278372443 0.278372443
As -0.278372783 -0.278372443 -0.278372443
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1692237), wk = 0.0625000
k( 2) = ( -0.1535868 -0.2660205 0.2820396), wk = 0.1250000
k( 3) = ( 0.3071735 0.5320410 -0.0564080), wk = 0.1250000
k( 4) = ( 0.1535867 0.2660205 0.0564079), wk = 0.1250000
k( 5) = ( -0.3071735 0.0000000 0.3948555), wk = 0.0625000
k( 6) = ( 0.1535867 0.7980615 0.0564079), wk = 0.1250000
k( 7) = ( 0.0000000 0.5320410 0.1692237), wk = 0.1250000
k( 8) = ( 0.6143469 0.0000000 -0.2820398), wk = 0.0625000
k( 9) = ( 0.4607602 -0.2660205 -0.1692239), wk = 0.1250000
k( 10) = ( 0.3071735 0.0000000 -0.0564080), wk = 0.0625000
k( 11) = ( 0.3071734 0.0000000 0.2820394), wk = 0.0625000
k( 12) = ( 0.1535866 -0.2660205 0.3948553), wk = 0.1250000
k( 13) = ( 0.6143469 0.5320410 0.0564077), wk = 0.1250000
k( 14) = ( 0.4607601 0.2660205 0.1692236), wk = 0.1250000
k( 15) = ( -0.0000001 0.0000000 0.5076712), wk = 0.0625000
k( 16) = ( 0.4607601 0.7980615 0.1692236), wk = 0.1250000
k( 17) = ( 0.3071734 0.5320410 0.2820394), wk = 0.1250000
k( 18) = ( 0.9215204 0.0000000 -0.1692240), wk = 0.0625000
k( 19) = ( 0.7679336 -0.2660205 -0.0564082), wk = 0.1250000
k( 20) = ( 0.6143469 0.0000000 0.0564077), wk = 0.0625000
extrapolated charge 7.39415, renormalised to 10.00000
total cpu time spent up to now is 2.23 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.8
total cpu time spent up to now is 2.86 secs
total energy = -25.32239850 Ry
Harris-Foulkes estimate = -23.50741049 Ry
estimated scf accuracy < 0.07307835 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.31E-04, avg # of iterations = 2.0
total cpu time spent up to now is 3.20 secs
total energy = -25.36133152 Ry
Harris-Foulkes estimate = -25.36545711 Ry
estimated scf accuracy < 0.00822310 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.22E-05, avg # of iterations = 1.6
total cpu time spent up to now is 3.45 secs
total energy = -25.36186634 Ry
Harris-Foulkes estimate = -25.36212393 Ry
estimated scf accuracy < 0.00054233 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.42E-06, avg # of iterations = 2.5
total cpu time spent up to now is 3.76 secs
total energy = -25.36196672 Ry
Harris-Foulkes estimate = -25.36197218 Ry
estimated scf accuracy < 0.00001148 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-07, avg # of iterations = 1.9
total cpu time spent up to now is 4.02 secs
total energy = -25.36196764 Ry
Harris-Foulkes estimate = -25.36196828 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-08, avg # of iterations = 2.1
total cpu time spent up to now is 4.31 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1692 ( 531 PWs) bands (ev):
-5.3096 8.6337 9.5863 9.5863 13.1030 15.6792 15.9889 15.9890
19.5889
k =-0.1536-0.2660 0.2820 ( 522 PWs) bands (ev):
-3.9293 3.3318 8.4131 9.6761 13.4120 14.4734 14.9160 18.3070
19.8270
k = 0.3072 0.5320-0.0564 ( 520 PWs) bands (ev):
-1.9704 -0.0805 8.3699 9.1422 11.3156 15.4332 15.6195 18.0216
22.7124
k = 0.1536 0.2660 0.0564 ( 525 PWs) bands (ev):
-4.6126 4.9941 8.3192 10.6100 12.0714 15.5273 16.9343 18.2065
19.6914
k =-0.3072 0.0000 0.3949 ( 519 PWs) bands (ev):
-3.2904 4.6802 6.2158 7.1755 9.9447 14.4414 18.2396 19.0977
20.6170
k = 0.1536 0.7981 0.0564 ( 510 PWs) bands (ev):
-0.9509 0.9684 4.4624 6.5367 11.4408 15.8138 17.1801 20.9559
22.2139
k = 0.0000 0.5320 0.1692 ( 521 PWs) bands (ev):
-2.5439 1.5427 5.8752 9.1541 11.6522 16.0025 17.5047 18.2794
20.2841
k = 0.6143 0.0000-0.2820 ( 510 PWs) bands (ev):
-1.4491 1.7892 5.5880 6.4847 8.5424 14.0123 20.5198 22.3816
23.9668
k = 0.4608-0.2660-0.1692 ( 521 PWs) bands (ev):
-2.5439 1.5427 5.8752 9.1541 11.6522 16.0025 17.5047 18.2795
20.2841
k = 0.3072 0.0000-0.0564 ( 525 PWs) bands (ev):
-4.6126 4.9941 8.3192 10.6100 12.0714 15.5273 16.9343 18.2065
19.6914
k = 0.3072 0.0000 0.2820 ( 522 PWs) bands (ev):
-3.9294 3.3317 8.4131 9.6761 13.4120 14.4734 14.9161 18.3070
19.8270
k = 0.1536-0.2660 0.3949 ( 519 PWs) bands (ev):
-3.2904 4.6802 6.2159 7.1755 9.9447 14.4414 18.2396 19.0977
20.6170
k = 0.6143 0.5320 0.0564 ( 510 PWs) bands (ev):
-0.9509 0.9684 4.4624 6.5368 11.4408 15.8138 17.1801 20.9560
22.2140
k = 0.4608 0.2660 0.1692 ( 521 PWs) bands (ev):
-2.5439 1.5427 5.8752 9.1541 11.6522 16.0025 17.5047 18.2795
20.2841
k = 0.0000 0.0000 0.5077 ( 522 PWs) bands (ev):
-3.4093 2.7345 9.5224 9.5224 12.4408 13.1168 13.1168 15.7666
22.4010
k = 0.4608 0.7981 0.1692 ( 520 PWs) bands (ev):
-1.8911 2.1041 4.6835 7.9788 10.4986 15.5813 16.7365 19.8026
21.5814
k = 0.3072 0.5320 0.2820 ( 510 PWs) bands (ev):
-1.4491 1.7892 5.5881 6.4847 8.5424 14.0123 20.5198 22.3815
23.9668
k = 0.9215 0.0000-0.1692 ( 520 PWs) bands (ev):
-1.8911 2.1041 4.6835 7.9788 10.4986 15.5814 16.7365 19.8026
21.5814
k = 0.7679-0.2660-0.0564 ( 510 PWs) bands (ev):
-0.9509 0.9684 4.4624 6.5368 11.4408 15.8139 17.1801 20.9559
22.2139
k = 0.6143 0.0000 0.0564 ( 520 PWs) bands (ev):
-1.9705 -0.0805 8.3699 9.1422 11.3156 15.4332 15.6195 18.0216
22.7123
the Fermi energy is 13.3983 ev
! total energy = -25.36196784 Ry
Harris-Foulkes estimate = -25.36196785 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.18968374 Ry
hartree contribution = 0.74735020 Ry
xc contribution = -6.80209346 Ry
ewald contribution = -30.49679164 Ry
smearing contrib. (-TS) = -0.00011667 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000342 0.00000000 -0.14406597
atom 2 type 1 force = 0.00000342 0.00000000 0.14406597
Total force = 0.203740 Total SCF correction = 0.000020
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 625.25
0.00462332 0.00000000 -0.00000001 680.11 0.00 0.00
0.00000000 0.00462325 0.00000000 0.00 680.10 0.00
-0.00000001 0.00000000 0.00350461 0.00 0.00 515.55
number of scf cycles = 2
number of bfgs steps = 1
enthalpy old = -24.6061247574 Ry
enthalpy new = -24.7003777925 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3169644025 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 187.92168 a.u.^3 ( 27.84712 Ang^3 )
CELL_PARAMETERS (alat)
0.543844310 0.000000000 0.709841784
-0.271921886 0.470980700 0.709841710
-0.271921886 -0.470980700 0.709841710
ATOMIC_POSITIONS (crystal)
As 0.265091702 0.265092105 0.265092105
As -0.265091702 -0.265092105 -0.265092105
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1760956), wk = 0.0625000
k( 2) = ( -0.1532302 -0.2654037 0.2934927), wk = 0.1250000
k( 3) = ( 0.3064604 0.5308073 -0.0586986), wk = 0.1250000
k( 4) = ( 0.1532302 0.2654037 0.0586985), wk = 0.1250000
k( 5) = ( -0.3064604 0.0000000 0.4108898), wk = 0.0625000
k( 6) = ( 0.1532302 0.7962110 0.0586985), wk = 0.1250000
k( 7) = ( 0.0000000 0.5308073 0.1760956), wk = 0.1250000
k( 8) = ( 0.6129207 0.0000000 -0.2934928), wk = 0.0625000
k( 9) = ( 0.4596906 -0.2654037 -0.1760957), wk = 0.1250000
k( 10) = ( 0.3064604 0.0000000 -0.0586986), wk = 0.0625000
k( 11) = ( 0.3064603 0.0000000 0.2934926), wk = 0.0625000
k( 12) = ( 0.1532301 -0.2654037 0.4108897), wk = 0.1250000
k( 13) = ( 0.6129207 0.5308073 0.0586984), wk = 0.1250000
k( 14) = ( 0.4596905 0.2654037 0.1760955), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5282868), wk = 0.0625000
k( 16) = ( 0.4596905 0.7962110 0.1760955), wk = 0.1250000
k( 17) = ( 0.3064603 0.5308073 0.2934926), wk = 0.1250000
k( 18) = ( 0.9193811 0.0000000 -0.1760958), wk = 0.0625000
k( 19) = ( 0.7661509 -0.2654037 -0.0586987), wk = 0.1250000
k( 20) = ( 0.6129207 0.0000000 0.0586984), wk = 0.0625000
extrapolated charge 9.64216, renormalised to 10.00000
total cpu time spent up to now is 4.59 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.7
total cpu time spent up to now is 5.24 secs
total energy = -25.37320587 Ry
Harris-Foulkes estimate = -25.09899719 Ry
estimated scf accuracy < 0.00141922 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-05, avg # of iterations = 2.0
total cpu time spent up to now is 5.54 secs
total energy = -25.37353721 Ry
Harris-Foulkes estimate = -25.37364990 Ry
estimated scf accuracy < 0.00026903 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.69E-06, avg # of iterations = 1.2
total cpu time spent up to now is 5.78 secs
total energy = -25.37355888 Ry
Harris-Foulkes estimate = -25.37356287 Ry
estimated scf accuracy < 0.00001544 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.54E-07, avg # of iterations = 2.0
total cpu time spent up to now is 6.05 secs
total energy = -25.37356065 Ry
Harris-Foulkes estimate = -25.37356106 Ry
estimated scf accuracy < 0.00000093 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.25E-09, avg # of iterations = 1.2
total cpu time spent up to now is 6.30 secs
total energy = -25.37356064 Ry
Harris-Foulkes estimate = -25.37356072 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.26E-09, avg # of iterations = 2.1
total cpu time spent up to now is 6.59 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1761 ( 531 PWs) bands (ev):
-4.8003 9.3466 10.3721 10.3722 13.7138 17.1286 17.1287 17.3486
19.3748
k =-0.1532-0.2654 0.2935 ( 522 PWs) bands (ev):
-3.3284 3.7569 9.3693 11.3392 13.8267 13.8573 15.7046 19.2303
20.5072
k = 0.3065 0.5308-0.0587 ( 520 PWs) bands (ev):
-1.3418 0.4089 9.5421 10.0229 11.5263 15.2874 16.8831 18.9838
24.1400
k = 0.1532 0.2654 0.0587 ( 525 PWs) bands (ev):
-4.1336 5.8067 9.1124 10.9621 12.9054 17.0835 17.8068 18.7455
20.0206
k =-0.3065 0.0000 0.4109 ( 519 PWs) bands (ev):
-2.5514 5.2341 7.3216 7.6952 9.6374 15.7067 18.9154 19.7667
20.2958
k = 0.1532 0.7962 0.0587 ( 510 PWs) bands (ev):
0.0463 1.4656 4.8588 6.9740 12.0991 16.1411 17.8477 22.4448
22.8796
k = 0.0000 0.5308 0.1761 ( 521 PWs) bands (ev):
-1.9930 2.1876 6.9064 9.1589 12.9031 16.1193 18.6758 19.2202
20.7051
k = 0.6129 0.0000-0.2935 ( 510 PWs) bands (ev):
-0.7559 3.2215 5.2005 7.0350 8.7309 15.4882 21.0889 22.2198
24.7792
k = 0.4597-0.2654-0.1761 ( 521 PWs) bands (ev):
-1.9930 2.1877 6.9063 9.1589 12.9031 16.1194 18.6758 19.2202
20.7052
k = 0.3065 0.0000-0.0587 ( 525 PWs) bands (ev):
-4.1336 5.8066 9.1124 10.9622 12.9053 17.0835 17.8068 18.7455
20.0206
k = 0.3065 0.0000 0.2935 ( 522 PWs) bands (ev):
-3.3285 3.7568 9.3693 11.3393 13.8268 13.8574 15.7046 19.2303
20.5071
k = 0.1532-0.2654 0.4109 ( 519 PWs) bands (ev):
-2.5514 5.2341 7.3216 7.6952 9.6375 15.7068 18.9154 19.7668
20.2958
k = 0.6129 0.5308 0.0587 ( 510 PWs) bands (ev):
0.0464 1.4656 4.8588 6.9740 12.0990 16.1411 17.8477 22.4448
22.8796
k = 0.4597 0.2654 0.1761 ( 521 PWs) bands (ev):
-1.9930 2.1876 6.9064 9.1589 12.9031 16.1193 18.6758 19.2203
20.7052
k = 0.0000 0.0000 0.5283 ( 522 PWs) bands (ev):
-2.4335 2.9199 10.4562 10.4563 13.1369 13.1369 13.3393 15.4637
23.7476
k = 0.4597 0.7962 0.1761 ( 520 PWs) bands (ev):
-0.4699 1.8454 5.3460 8.7220 10.5442 15.6976 17.5832 20.9384
22.2547
k = 0.3065 0.5308 0.2935 ( 510 PWs) bands (ev):
-0.7558 3.2215 5.2005 7.0350 8.7309 15.4882 21.0889 22.2197
24.7793
k = 0.9194 0.0000-0.1761 ( 520 PWs) bands (ev):
-0.4700 1.8454 5.3460 8.7221 10.5443 15.6976 17.5832 20.9383
22.2547
k = 0.7662-0.2654-0.0587 ( 510 PWs) bands (ev):
0.0464 1.4656 4.8589 6.9740 12.0990 16.1412 17.8477 22.4448
22.8796
k = 0.6129 0.0000 0.0587 ( 520 PWs) bands (ev):
-1.3418 0.4089 9.5422 10.0229 11.5264 15.2874 16.8831 18.9837
24.1399
the Fermi energy is 13.8089 ev
! total energy = -25.37356067 Ry
Harris-Foulkes estimate = -25.37356067 Ry
estimated scf accuracy < 4.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.98990229 Ry
hartree contribution = 0.59409699 Ry
xc contribution = -6.82630743 Ry
ewald contribution = -31.13116520 Ry
smearing contrib. (-TS) = -0.00008732 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000331 0.00000000 -0.05325063
atom 2 type 1 force = -0.00000331 0.00000000 0.05325063
Total force = 0.075308 Total SCF correction = 0.000052
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 626.99
0.00423084 0.00000000 -0.00000008 622.38 0.00 -0.01
0.00000000 0.00423052 0.00000000 0.00 622.33 0.00
-0.00000008 0.00000000 0.00432531 -0.01 0.00 636.28
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.7003777925 Ry
enthalpy new = -24.7348277547 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1338375466 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 196.02335 a.u.^3 ( 29.04766 Ang^3 )
CELL_PARAMETERS (alat)
0.551234582 0.000000000 0.720724557
-0.275619616 0.477377944 0.720726202
-0.275619616 -0.477377944 0.720726202
ATOMIC_POSITIONS (crystal)
As 0.259932141 0.259931474 0.259931474
As -0.259932141 -0.259931474 -0.259931474
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000003 0.0000000 0.1734363), wk = 0.0625000
k( 2) = ( -0.1511748 -0.2618470 0.2890602), wk = 0.1250000
k( 3) = ( 0.3023507 0.5236941 -0.0578115), wk = 0.1250000
k( 4) = ( 0.1511755 0.2618470 0.0578124), wk = 0.1250000
k( 5) = ( -0.3023500 0.0000000 0.4046841), wk = 0.0625000
k( 6) = ( 0.1511755 0.7855411 0.0578124), wk = 0.1250000
k( 7) = ( 0.0000003 0.5236941 0.1734363), wk = 0.1250000
k( 8) = ( 0.6047010 0.0000000 -0.2890592), wk = 0.0625000
k( 9) = ( 0.4535258 -0.2618470 -0.1734353), wk = 0.1250000
k( 10) = ( 0.3023507 0.0000000 -0.0578115), wk = 0.0625000
k( 11) = ( 0.3023513 0.0000000 0.2890612), wk = 0.0625000
k( 12) = ( 0.1511762 -0.2618470 0.4046851), wk = 0.1250000
k( 13) = ( 0.6047016 0.5236941 0.0578134), wk = 0.1250000
k( 14) = ( 0.4535265 0.2618470 0.1734373), wk = 0.1250000
k( 15) = ( 0.0000010 0.0000000 0.5203089), wk = 0.0625000
k( 16) = ( 0.4535265 0.7855411 0.1734373), wk = 0.1250000
k( 17) = ( 0.3023513 0.5236941 0.2890612), wk = 0.1250000
k( 18) = ( 0.9070520 0.0000000 -0.1734344), wk = 0.0625000
k( 19) = ( 0.7558768 -0.2618470 -0.0578105), wk = 0.1250000
k( 20) = ( 0.6047016 0.0000000 0.0578134), wk = 0.0625000
extrapolated charge 10.41328, renormalised to 10.00000
total cpu time spent up to now is 6.88 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.3
total cpu time spent up to now is 7.46 secs
total energy = -25.40851489 Ry
Harris-Foulkes estimate = -25.72433020 Ry
estimated scf accuracy < 0.00091574 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.16E-06, avg # of iterations = 2.0
total cpu time spent up to now is 7.80 secs
total energy = -25.40915005 Ry
Harris-Foulkes estimate = -25.40932607 Ry
estimated scf accuracy < 0.00040663 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-06, avg # of iterations = 1.0
total cpu time spent up to now is 8.04 secs
total energy = -25.40918580 Ry
Harris-Foulkes estimate = -25.40919635 Ry
estimated scf accuracy < 0.00002890 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.89E-07, avg # of iterations = 1.1
total cpu time spent up to now is 8.29 secs
total energy = -25.40918531 Ry
Harris-Foulkes estimate = -25.40918759 Ry
estimated scf accuracy < 0.00000478 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.78E-08, avg # of iterations = 2.4
total cpu time spent up to now is 8.58 secs
total energy = -25.40918654 Ry
Harris-Foulkes estimate = -25.40918659 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-09, avg # of iterations = 1.6
total cpu time spent up to now is 8.83 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1734 ( 531 PWs) bands (ev):
-5.0150 8.3680 9.8319 9.8320 12.6842 16.4655 16.4657 16.7869
18.5033
k =-0.1512-0.2618 0.2891 ( 522 PWs) bands (ev):
-3.5816 3.2025 8.7387 11.0831 12.7018 13.0596 14.7070 18.6282
19.3664
k = 0.3024 0.5237-0.0578 ( 520 PWs) bands (ev):
-1.6401 -0.0143 9.1401 9.4205 10.7316 14.3145 16.0288 17.8229
23.2170
k = 0.1512 0.2618 0.0578 ( 525 PWs) bands (ev):
-4.3681 5.1890 8.6398 10.1889 12.1994 16.0006 17.2011 17.7474
18.7592
k =-0.3023 0.0000 0.4047 ( 519 PWs) bands (ev):
-2.8262 4.4510 7.0111 7.2624 8.7846 15.3081 18.0586 18.7288
19.0673
k = 0.1512 0.7855 0.0578 ( 510 PWs) bands (ev):
-0.3090 0.9892 4.4826 6.4128 11.3358 15.2584 17.2435 21.4396
21.7360
k = 0.0000 0.5237 0.1734 ( 521 PWs) bands (ev):
-2.2916 1.7093 6.5545 8.4264 12.2170 15.0234 17.9719 18.3304
19.6127
k = 0.6047 0.0000-0.2891 ( 510 PWs) bands (ev):
-1.1266 2.9598 4.4087 6.6307 8.0494 15.0510 19.9905 20.8236
23.4919
k = 0.4535-0.2618-0.1734 ( 521 PWs) bands (ev):
-2.2916 1.7094 6.5544 8.4263 12.2172 15.0234 17.9719 18.3306
19.6129
k = 0.3024 0.0000-0.0578 ( 525 PWs) bands (ev):
-4.3681 5.1890 8.6399 10.1890 12.1992 16.0006 17.2011 17.7475
18.7593
k = 0.3024 0.0000 0.2891 ( 522 PWs) bands (ev):
-3.5816 3.2024 8.7388 11.0831 12.7019 13.0599 14.7072 18.6282
19.3661
k = 0.1512-0.2618 0.4047 ( 519 PWs) bands (ev):
-2.8261 4.4508 7.0113 7.2623 8.7846 15.3081 18.0585 18.7289
19.0673
k = 0.6047 0.5237 0.0578 ( 510 PWs) bands (ev):
-0.3089 0.9891 4.4826 6.4128 11.3357 15.2583 17.2433 21.4398
21.7362
k = 0.4535 0.2618 0.1734 ( 521 PWs) bands (ev):
-2.2916 1.7093 6.5544 8.4264 12.2171 15.0233 17.9720 18.3306
19.6131
k = 0.0000 0.0000 0.5203 ( 522 PWs) bands (ev):
-2.6794 2.2429 10.0157 10.0158 12.3757 12.3759 12.6671 14.4148
22.8071
k = 0.4535 0.7855 0.1734 ( 520 PWs) bands (ev):
-0.6694 1.0677 5.0283 8.2917 9.8149 14.8440 16.7303 19.9633
21.5309
k = 0.3024 0.5237 0.2891 ( 510 PWs) bands (ev):
-1.1264 2.9597 4.4087 6.6306 8.0493 15.0510 19.9905 20.8235
23.4921
k = 0.9071 0.0000-0.1734 ( 520 PWs) bands (ev):
-0.6694 1.0676 5.0283 8.2918 9.8151 14.8439 16.7303 19.9630
21.5309
k = 0.7559-0.2618-0.0578 ( 510 PWs) bands (ev):
-0.3089 0.9891 4.4826 6.4129 11.3357 15.2587 17.2435 21.4396
21.7361
k = 0.6047 0.0000 0.0578 ( 520 PWs) bands (ev):
-1.6402 -0.0143 9.1403 9.4205 10.7319 14.3146 16.0290 17.8228
23.2169
the Fermi energy is 12.7003 ev
! total energy = -25.40918654 Ry
Harris-Foulkes estimate = -25.40918656 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.47490182 Ry
hartree contribution = 0.61188700 Ry
xc contribution = -6.75098764 Ry
ewald contribution = -30.74480044 Ry
smearing contrib. (-TS) = -0.00018728 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000588 0.00000000 -0.02163895
atom 2 type 1 force = -0.00000588 0.00000000 0.02163895
Total force = 0.030602 Total SCF correction = 0.000087
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 468.67
0.00307601 0.00000000 0.00000015 452.50 0.00 0.02
0.00000000 0.00307605 0.00000000 0.00 452.50 0.00
0.00000015 0.00000000 0.00340580 0.02 0.00 501.01
number of scf cycles = 4
number of bfgs steps = 3
enthalpy old = -24.7348277547 Ry
enthalpy new = -24.7429166019 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1045608791 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 193.57883 a.u.^3 ( 28.68542 Ang^3 )
CELL_PARAMETERS (alat)
0.548165589 0.000000000 0.719738471
-0.274081611 0.474716672 0.719737772
-0.274081611 -0.474716672 0.719737772
ATOMIC_POSITIONS (crystal)
As 0.255200560 0.255197945 0.255197945
As -0.255200560 -0.255197945 -0.255197945
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000001 0.0000000 0.1736743), wk = 0.0625000
k( 2) = ( -0.1520227 -0.2633150 0.2894573), wk = 0.1250000
k( 3) = ( 0.3040449 0.5266299 -0.0578918), wk = 0.1250000
k( 4) = ( 0.1520224 0.2633150 0.0578913), wk = 0.1250000
k( 5) = ( -0.3040452 0.0000000 0.4052404), wk = 0.0625000
k( 6) = ( 0.1520224 0.7899449 0.0578913), wk = 0.1250000
k( 7) = ( -0.0000001 0.5266299 0.1736743), wk = 0.1250000
k( 8) = ( 0.6080899 0.0000000 -0.2894578), wk = 0.0625000
k( 9) = ( 0.4560674 -0.2633150 -0.1736748), wk = 0.1250000
k( 10) = ( 0.3040449 0.0000000 -0.0578918), wk = 0.0625000
k( 11) = ( 0.3040446 0.0000000 0.2894568), wk = 0.0625000
k( 12) = ( 0.1520221 -0.2633150 0.4052399), wk = 0.1250000
k( 13) = ( 0.6080896 0.5266299 0.0578908), wk = 0.1250000
k( 14) = ( 0.4560671 0.2633150 0.1736738), wk = 0.1250000
k( 15) = ( -0.0000004 0.0000000 0.5210229), wk = 0.0625000
k( 16) = ( 0.4560671 0.7899449 0.1736738), wk = 0.1250000
k( 17) = ( 0.3040446 0.5266299 0.2894568), wk = 0.1250000
k( 18) = ( 0.9121346 0.0000000 -0.1736753), wk = 0.0625000
k( 19) = ( 0.7601121 -0.2633150 -0.0578923), wk = 0.1250000
k( 20) = ( 0.6080896 0.0000000 0.0578908), wk = 0.0625000
extrapolated charge 9.87372, renormalised to 10.00000
total cpu time spent up to now is 9.12 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 9.70 secs
total energy = -25.40610123 Ry
Harris-Foulkes estimate = -25.30984964 Ry
estimated scf accuracy < 0.00069015 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.90E-06, avg # of iterations = 1.2
total cpu time spent up to now is 9.94 secs
total energy = -25.40616830 Ry
Harris-Foulkes estimate = -25.40618069 Ry
estimated scf accuracy < 0.00004241 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.24E-07, avg # of iterations = 1.6
total cpu time spent up to now is 10.19 secs
total energy = -25.40617209 Ry
Harris-Foulkes estimate = -25.40617239 Ry
estimated scf accuracy < 0.00000158 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-08, avg # of iterations = 2.2
total cpu time spent up to now is 10.48 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1737 ( 531 PWs) bands (ev):
-4.9131 8.5482 10.1083 10.1083 12.9488 16.8053 16.8055 17.3101
18.6276
k =-0.1520-0.2633 0.2895 ( 522 PWs) bands (ev):
-3.4605 3.3911 8.8702 11.6664 12.5555 13.2881 15.0367 19.0116
19.5064
k = 0.3040 0.5266-0.0579 ( 520 PWs) bands (ev):
-1.4767 0.1253 9.4318 9.5834 10.8958 14.4207 16.3634 17.9859
23.4357
k = 0.1520 0.2633 0.0579 ( 525 PWs) bands (ev):
-4.2572 5.4390 8.8913 10.3327 12.4094 16.2373 17.7311 17.9420
18.6968
k =-0.3040 0.0000 0.4052 ( 519 PWs) bands (ev):
-2.6914 4.6056 7.3227 7.4860 8.7957 15.6223 18.3679 19.0239
19.3355
k = 0.1520 0.7899 0.0579 ( 510 PWs) bands (ev):
-0.1043 1.1549 4.6152 6.5063 11.5601 15.5100 17.4924 21.7417
22.1899
k = 0.0000 0.5266 0.1737 ( 521 PWs) bands (ev):
-2.1504 1.9045 6.7858 8.4930 12.5008 15.0903 18.2539 18.6852
19.8566
k = 0.6081 0.0000-0.2895 ( 510 PWs) bands (ev):
-0.9595 3.3546 4.3049 6.8446 8.1725 15.3111 20.2503 20.9953
23.8595
k = 0.4561-0.2633-0.1737 ( 521 PWs) bands (ev):
-2.1505 1.9047 6.7856 8.4930 12.5009 15.0904 18.2540 18.6854
19.8567
k = 0.3040 0.0000-0.0579 ( 525 PWs) bands (ev):
-4.2572 5.4389 8.8915 10.3328 12.4093 16.2374 17.7310 17.9421
18.6970
k = 0.3040 0.0000 0.2895 ( 522 PWs) bands (ev):
-3.4605 3.3909 8.8703 11.6664 12.5557 13.2884 15.0369 19.0117
19.5063
k = 0.1520-0.2633 0.4052 ( 519 PWs) bands (ev):
-2.6913 4.6055 7.3228 7.4858 8.7958 15.6224 18.3679 19.0238
19.3358
k = 0.6081 0.5266 0.0579 ( 510 PWs) bands (ev):
-0.1042 1.1547 4.6151 6.5064 11.5601 15.5099 17.4922 21.7419
22.1901
k = 0.4561 0.2633 0.1737 ( 521 PWs) bands (ev):
-2.1505 1.9045 6.7858 8.4931 12.5009 15.0903 18.2541 18.6855
19.8569
k = 0.0000 0.0000 0.5210 ( 522 PWs) bands (ev):
-2.5305 2.2897 10.3368 10.3369 12.5485 12.5486 13.0852 14.5993
23.1468
k = 0.4561 0.7899 0.1737 ( 520 PWs) bands (ev):
-0.3811 1.0222 5.2120 8.5398 10.0045 15.0782 17.1388 20.2976
21.9266
k = 0.3040 0.5266 0.2895 ( 510 PWs) bands (ev):
-0.9593 3.3545 4.3049 6.8444 8.1724 15.3112 20.2504 20.9952
23.8597
k = 0.9121 0.0000-0.1737 ( 520 PWs) bands (ev):
-0.3811 1.0221 5.2120 8.5400 10.0048 15.0782 17.1388 20.2972
21.9264
k = 0.7601-0.2633-0.0579 ( 510 PWs) bands (ev):
-0.1043 1.1547 4.6152 6.5064 11.5601 15.5103 17.4923 21.7417
22.1901
k = 0.6081 0.0000 0.0579 ( 520 PWs) bands (ev):
-1.4768 0.1253 9.4320 9.5834 10.8961 14.4209 16.3637 17.9859
23.4355
the Fermi energy is 12.6018 ev
! total energy = -25.40617261 Ry
Harris-Foulkes estimate = -25.40617262 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.67347647 Ry
hartree contribution = 0.58939326 Ry
xc contribution = -6.76886471 Ry
ewald contribution = -30.90028234 Ry
smearing contrib. (-TS) = 0.00010472 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000556 0.00000000 -0.02062015
atom 2 type 1 force = -0.00000556 0.00000000 0.02062015
Total force = 0.029161 Total SCF correction = 0.000045
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 465.91
0.00296046 0.00000000 0.00000004 435.50 0.00 0.01
0.00000000 0.00296044 0.00000000 0.00 435.50 0.00
0.00000004 0.00000000 0.00358060 0.01 0.00 526.72
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -24.7429166019 Ry
enthalpy new = -24.7482114224 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3133789870 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 186.28780 a.u.^3 ( 27.60500 Ang^3 )
CELL_PARAMETERS (alat)
0.539785617 0.000000000 0.714336226
-0.269879169 0.467448329 0.714327204
-0.269879169 -0.467448329 0.714327204
ATOMIC_POSITIONS (crystal)
As 0.240961892 0.240953390 0.240953390
As -0.240961892 -0.240953390 -0.240953390
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000019 0.0000000 0.1749891), wk = 0.0625000
k( 2) = ( -0.1543881 -0.2674092 0.2916505), wk = 0.1250000
k( 3) = ( 0.3087704 0.5348185 -0.0583336), wk = 0.1250000
k( 4) = ( 0.1543842 0.2674092 0.0583277), wk = 0.1250000
k( 5) = ( -0.3087743 0.0000000 0.4083118), wk = 0.0625000
k( 6) = ( 0.1543842 0.8022277 0.0583277), wk = 0.1250000
k( 7) = ( -0.0000019 0.5348185 0.1749891), wk = 0.1250000
k( 8) = ( 0.6175428 0.0000000 -0.2916564), wk = 0.0625000
k( 9) = ( 0.4631566 -0.2674092 -0.1749950), wk = 0.1250000
k( 10) = ( 0.3087704 0.0000000 -0.0583336), wk = 0.0625000
k( 11) = ( 0.3087665 0.0000000 0.2916446), wk = 0.0625000
k( 12) = ( 0.1543803 -0.2674092 0.4083059), wk = 0.1250000
k( 13) = ( 0.6175389 0.5348185 0.0583218), wk = 0.1250000
k( 14) = ( 0.4631527 0.2674092 0.1749832), wk = 0.1250000
k( 15) = ( -0.0000058 0.0000000 0.5249673), wk = 0.0625000
k( 16) = ( 0.4631527 0.8022277 0.1749832), wk = 0.1250000
k( 17) = ( 0.3087665 0.5348185 0.2916446), wk = 0.1250000
k( 18) = ( 0.9263112 0.0000000 -0.1750009), wk = 0.0625000
k( 19) = ( 0.7719250 -0.2674092 -0.0583395), wk = 0.1250000
k( 20) = ( 0.6175389 0.0000000 0.0583218), wk = 0.0625000
extrapolated charge 9.60863, renormalised to 10.00000
total cpu time spent up to now is 10.76 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.1
total cpu time spent up to now is 11.43 secs
total energy = -25.37631823 Ry
Harris-Foulkes estimate = -25.07362809 Ry
estimated scf accuracy < 0.00266110 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.66E-05, avg # of iterations = 2.0
total cpu time spent up to now is 11.70 secs
total energy = -25.37665992 Ry
Harris-Foulkes estimate = -25.37670761 Ry
estimated scf accuracy < 0.00021657 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.17E-06, avg # of iterations = 2.0
total cpu time spent up to now is 11.96 secs
total energy = -25.37667285 Ry
Harris-Foulkes estimate = -25.37667360 Ry
estimated scf accuracy < 0.00000523 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.23E-08, avg # of iterations = 3.0
total cpu time spent up to now is 12.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1750 ( 531 PWs) bands (ev):
-4.7036 9.3078 10.7076 10.7083 13.9206 17.4901 17.4904 17.9517
19.3927
k =-0.1544-0.2674 0.2917 ( 522 PWs) bands (ev):
-3.2133 3.9379 9.3323 11.9764 13.5546 14.0448 16.0039 19.6808
20.4285
k = 0.3088 0.5348-0.0583 ( 520 PWs) bands (ev):
-1.1553 0.5222 9.8989 10.0592 11.6143 15.2081 17.1742 18.8479
24.1604
k = 0.1544 0.2674 0.0583 ( 525 PWs) bands (ev):
-4.0209 6.0564 9.4149 10.9819 13.0216 17.2057 18.1972 18.7638
19.7818
k =-0.3088 0.0000 0.4083 ( 519 PWs) bands (ev):
-2.4295 5.2434 7.6783 7.9807 9.5080 16.0585 19.2245 20.0647
20.4921
k = 0.1544 0.8022 0.0583 ( 510 PWs) bands (ev):
0.2526 1.6296 4.9827 6.9357 12.2461 16.3696 18.1053 22.7435
23.1255
k = 0.0000 0.5348 0.1750 ( 521 PWs) bands (ev):
-1.8442 2.3850 7.1544 9.0817 13.1111 15.9167 18.9058 19.5795
20.8486
k = 0.6175 0.0000-0.2917 ( 510 PWs) bands (ev):
-0.5896 3.6384 4.9411 7.3057 8.7562 15.7115 21.2070 22.1760
25.0545
k = 0.4632-0.2674-0.1750 ( 521 PWs) bands (ev):
-1.8443 2.3849 7.1542 9.0820 13.1112 15.9170 18.9061 19.5802
20.8482
k = 0.3088 0.0000-0.0583 ( 525 PWs) bands (ev):
-4.0209 6.0559 9.4154 10.9821 13.0218 17.2061 18.1972 18.7638
19.7817
k = 0.3088 0.0000 0.2916 ( 522 PWs) bands (ev):
-3.2134 3.9375 9.3324 11.9769 13.5547 14.0452 16.0045 19.6810
20.4288
k = 0.1544-0.2674 0.4083 ( 519 PWs) bands (ev):
-2.4296 5.2436 7.6783 7.9803 9.5082 16.0588 19.2248 20.0651
20.4924
k = 0.6175 0.5348 0.0583 ( 510 PWs) bands (ev):
0.2525 1.6295 4.9826 6.9360 12.2463 16.3699 18.1050 22.7435
23.1254
k = 0.4632 0.2674 0.1750 ( 521 PWs) bands (ev):
-1.8444 2.3846 7.1546 9.0820 13.1113 15.9173 18.9061 19.5803
20.8489
k = 0.0000 0.0000 0.5250 ( 522 PWs) bands (ev):
-2.3029 2.7721 10.8844 10.8849 13.2741 13.2742 13.8739 15.6149
24.0206
k = 0.4632 0.8022 0.1750 ( 520 PWs) bands (ev):
-0.1806 1.6225 5.5671 9.0353 10.7155 15.9044 18.0919 21.3011
22.5061
k = 0.3088 0.5348 0.2916 ( 510 PWs) bands (ev):
-0.5897 3.6387 4.9410 7.3053 8.7563 15.7118 21.2070 22.1760
25.0544
k = 0.9263 0.0000-0.1750 ( 520 PWs) bands (ev):
-0.1807 1.6225 5.5669 9.0356 10.7159 15.9044 18.0920 21.3007
22.5054
k = 0.7719-0.2674-0.0583 ( 510 PWs) bands (ev):
0.2524 1.6294 4.9828 6.9360 12.2464 16.3701 18.1051 22.7437
23.1256
k = 0.6175 0.0000 0.0583 ( 520 PWs) bands (ev):
-1.1554 0.5218 9.8993 10.0594 11.6148 15.2084 17.1747 18.8484
24.1598
the Fermi energy is 13.6119 ev
! total energy = -25.37667486 Ry
Harris-Foulkes estimate = -25.37667486 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 12.16545014 Ry
hartree contribution = 0.56578776 Ry
xc contribution = -6.83575794 Ry
ewald contribution = -31.27218199 Ry
smearing contrib. (-TS) = 0.00002718 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00001088 0.00000000 0.04850820
atom 2 type 1 force = 0.00001088 0.00000000 -0.04850820
Total force = 0.068601 Total SCF correction = 0.000080
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 590.11
0.00385023 0.00000000 -0.00000003 566.39 0.00 0.00
0.00000000 0.00385040 0.00000000 0.00 566.41 0.00
-0.00000003 0.00000000 0.00433388 0.00 0.00 637.54
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -24.7482114224 Ry
enthalpy new = -24.7434953775 Ry
CASE: enthalpy_new > enthalpy_old
new trust radius = 0.1376867168 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 190.33303 a.u.^3 ( 28.20444 Ang^3 )
CELL_PARAMETERS (alat)
0.544460356 0.000000000 0.717349850
-0.272223487 0.471502949 0.717345471
-0.272223487 -0.471502949 0.717345471
ATOMIC_POSITIONS (crystal)
As 0.248904885 0.248899667 0.248899667
As -0.248904885 -0.248899667 -0.248899667
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000009 0.0000000 0.1742532), wk = 0.0625000
k( 2) = ( -0.1530596 -0.2651097 0.2904230), wk = 0.1250000
k( 3) = ( 0.3061163 0.5302194 -0.0580863), wk = 0.1250000
k( 4) = ( 0.1530577 0.2651097 0.0580834), wk = 0.1250000
k( 5) = ( -0.3061182 0.0000000 0.4065927), wk = 0.0625000
k( 6) = ( 0.1530577 0.7953291 0.0580834), wk = 0.1250000
k( 7) = ( -0.0000009 0.5302194 0.1742532), wk = 0.1250000
k( 8) = ( 0.6122336 0.0000000 -0.2904258), wk = 0.0625000
k( 9) = ( 0.4591750 -0.2651097 -0.1742561), wk = 0.1250000
k( 10) = ( 0.3061163 0.0000000 -0.0580863), wk = 0.0625000
k( 11) = ( 0.3061145 0.0000000 0.2904201), wk = 0.0625000
k( 12) = ( 0.1530558 -0.2651097 0.4065899), wk = 0.1250000
k( 13) = ( 0.6122317 0.5302194 0.0580806), wk = 0.1250000
k( 14) = ( 0.4591731 0.2651097 0.1742503), wk = 0.1250000
k( 15) = ( -0.0000028 0.0000000 0.5227596), wk = 0.0625000
k( 16) = ( 0.4591731 0.7953291 0.1742503), wk = 0.1250000
k( 17) = ( 0.3061145 0.5302194 0.2904201), wk = 0.1250000
k( 18) = ( 0.9183490 0.0000000 -0.1742589), wk = 0.0625000
k( 19) = ( 0.7652903 -0.2651097 -0.0580892), wk = 0.1250000
k( 20) = ( 0.6122317 0.0000000 0.0580806), wk = 0.0625000
extrapolated charge 10.21253, renormalised to 10.00000
total cpu time spent up to now is 12.54 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 13.15 secs
total energy = -25.39728997 Ry
Harris-Foulkes estimate = -25.56215942 Ry
estimated scf accuracy < 0.00076514 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.65E-06, avg # of iterations = 2.0
total cpu time spent up to now is 13.42 secs
total energy = -25.39739858 Ry
Harris-Foulkes estimate = -25.39741375 Ry
estimated scf accuracy < 0.00006683 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.68E-07, avg # of iterations = 1.4
total cpu time spent up to now is 13.67 secs
total energy = -25.39740174 Ry
Harris-Foulkes estimate = -25.39740197 Ry
estimated scf accuracy < 0.00000167 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-08, avg # of iterations = 3.0
total cpu time spent up to now is 13.96 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1743 ( 531 PWs) bands (ev):
-4.7999 8.8467 10.4122 10.4125 13.3533 17.1791 17.1791 17.8316
18.8745
k =-0.1531-0.2651 0.2904 ( 522 PWs) bands (ev):
-3.3263 3.6340 9.0727 12.2919 12.5001 13.6086 15.4697 19.4035
19.8203
k = 0.3061 0.5302-0.0581 ( 520 PWs) bands (ev):
-1.3007 0.3051 9.7176 9.8067 11.1670 14.6726 16.7673 18.3082
23.7459
k = 0.1531 0.2651 0.0581 ( 525 PWs) bands (ev):
-4.1329 5.7390 9.1631 10.5820 12.6832 16.6305 18.2146 18.2586
18.8779
k =-0.3061 0.0000 0.4066 ( 519 PWs) bands (ev):
-2.5439 4.8539 7.6177 7.7315 8.9576 15.9133 18.7541 19.4364
19.7915
k = 0.1531 0.7953 0.0581 ( 510 PWs) bands (ev):
0.1111 1.3660 4.7823 6.6699 11.8616 15.8640 17.7871 22.1703
22.7480
k = 0.0000 0.5302 0.1743 ( 521 PWs) bands (ev):
-1.9914 2.1374 7.0211 8.6704 12.8290 15.3344 18.5907 19.1082
20.2438
k = 0.6122 0.0000-0.2904 ( 510 PWs) bands (ev):
-0.7682 3.7499 4.3106 7.0770 8.3909 15.5684 20.6364 21.3938
24.3713
k = 0.4592-0.2651-0.1743 ( 521 PWs) bands (ev):
-1.9915 2.1375 7.0209 8.6705 12.8291 15.3346 18.5909 19.1087
20.2436
k = 0.3061 0.0000-0.0581 ( 525 PWs) bands (ev):
-4.1330 5.7388 9.1634 10.5821 12.6832 16.6307 18.2144 18.2587
18.8781
k = 0.3061 0.0000 0.2904 ( 522 PWs) bands (ev):
-3.3263 3.6337 9.0728 12.2922 12.5002 13.6089 15.4701 19.4036
19.8203
k = 0.1531-0.2651 0.4066 ( 519 PWs) bands (ev):
-2.5439 4.8539 7.6178 7.7312 8.9577 15.9135 18.7543 19.4364
19.7919
k = 0.6122 0.5302 0.0581 ( 510 PWs) bands (ev):
0.1111 1.3659 4.7822 6.6700 11.8616 15.8641 17.7868 22.1705
22.7480
k = 0.4592 0.2651 0.1743 ( 521 PWs) bands (ev):
-1.9915 2.1373 7.0212 8.6706 12.8291 15.3346 18.5910 19.1087
20.2441
k = 0.0000 0.0000 0.5228 ( 522 PWs) bands (ev):
-2.3799 2.4406 10.6565 10.6567 12.8164 12.8165 13.5407 14.9359
23.5736
k = 0.4592 0.7953 0.1743 ( 520 PWs) bands (ev):
-0.1335 1.1216 5.4084 8.8018 10.2862 15.4094 17.6144 20.7169
22.3697
k = 0.3061 0.5302 0.2904 ( 510 PWs) bands (ev):
-0.7681 3.7500 4.3106 7.0767 8.3908 15.5685 20.6364 21.3936
24.3714
k = 0.9183 0.0000-0.1743 ( 520 PWs) bands (ev):
-0.1335 1.1216 5.4082 8.8020 10.2865 15.4095 17.6145 20.7165
22.3692
k = 0.7653-0.2651-0.0581 ( 510 PWs) bands (ev):
0.1110 1.3658 4.7824 6.6701 11.8617 15.8644 17.7869 22.1704
22.7483
k = 0.6122 0.0000 0.0581 ( 520 PWs) bands (ev):
-1.3008 0.3050 9.7179 9.8068 11.1674 14.6729 16.7677 18.3084
23.7455
the Fermi energy is 12.8840 ev
! total energy = -25.39740249 Ry
Harris-Foulkes estimate = -25.39740249 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.91268543 Ry
hartree contribution = 0.56926305 Ry
xc contribution = -6.79513850 Ry
ewald contribution = -31.08428649 Ry
smearing contrib. (-TS) = 0.00007402 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000593 0.00000000 0.00493291
atom 2 type 1 force = 0.00000593 0.00000000 -0.00493291
Total force = 0.006976 Total SCF correction = 0.000024
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 508.62
0.00327961 0.00000000 -0.00000007 482.45 0.00 -0.01
0.00000000 0.00327957 0.00000000 0.00 482.44 0.00
-0.00000007 0.00000000 0.00381348 -0.01 0.00 560.98
number of scf cycles = 7
number of bfgs steps = 5
enthalpy old = -24.7482114224 Ry
enthalpy new = -24.7504735578 Ry
CASE: enthalpy_new < enthalpy_old
uphill step: resetting bfgs history
new trust radius = 0.0278283773 bohr
new conv_thr = 0.0000000493 Ry
new unit-cell volume = 190.96431 a.u.^3 ( 28.29799 Ang^3 )
CELL_PARAMETERS (alat)
0.543222830 0.000000000 0.723009179
-0.271606211 0.470431806 0.723005883
-0.271606211 -0.470431806 0.723005883
ATOMIC_POSITIONS (crystal)
As 0.249230818 0.249227162 0.249227162
As -0.249230818 -0.249227162 -0.249227162
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000007 0.0000000 0.1728891), wk = 0.0625000
k( 2) = ( -0.1534076 -0.2657133 0.2881492), wk = 0.1250000
k( 3) = ( 0.3068131 0.5314267 -0.0576312), wk = 0.1250000
k( 4) = ( 0.1534062 0.2657133 0.0576290), wk = 0.1250000
k( 5) = ( -0.3068145 0.0000000 0.4034093), wk = 0.0625000
k( 6) = ( 0.1534062 0.7971400 0.0576290), wk = 0.1250000
k( 7) = ( -0.0000007 0.5314267 0.1728891), wk = 0.1250000
k( 8) = ( 0.6136268 0.0000000 -0.2881514), wk = 0.0625000
k( 9) = ( 0.4602199 -0.2657133 -0.1728913), wk = 0.1250000
k( 10) = ( 0.3068131 0.0000000 -0.0576312), wk = 0.0625000
k( 11) = ( 0.3068117 0.0000000 0.2881470), wk = 0.0625000
k( 12) = ( 0.1534048 -0.2657133 0.4034071), wk = 0.1250000
k( 13) = ( 0.6136254 0.5314267 0.0576267), wk = 0.1250000
k( 14) = ( 0.4602185 0.2657133 0.1728869), wk = 0.1250000
k( 15) = ( -0.0000021 0.0000000 0.5186672), wk = 0.0625000
k( 16) = ( 0.4602185 0.7971400 0.1728869), wk = 0.1250000
k( 17) = ( 0.3068117 0.5314267 0.2881470), wk = 0.1250000
k( 18) = ( 0.9204392 0.0000000 -0.1728935), wk = 0.0625000
k( 19) = ( 0.7670323 -0.2657133 -0.0576334), wk = 0.1250000
k( 20) = ( 0.6136254 0.0000000 0.0576267), wk = 0.0625000
extrapolated charge 10.03306, renormalised to 10.00000
total cpu time spent up to now is 14.25 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.66E-08, avg # of iterations = 1.2
total cpu time spent up to now is 14.94 secs
total energy = -25.40032959 Ry
Harris-Foulkes estimate = -25.42583670 Ry
estimated scf accuracy < 0.00000267 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.67E-08, avg # of iterations = 2.5
total cpu time spent up to now is 15.25 secs
total energy = -25.40033178 Ry
Harris-Foulkes estimate = -25.40033200 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.35E-09, avg # of iterations = 1.0
total cpu time spent up to now is 15.49 secs
total energy = -25.40033177 Ry
Harris-Foulkes estimate = -25.40033180 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.8
total cpu time spent up to now is 15.74 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1729 ( 531 PWs) bands (ev):
-4.8263 8.6867 10.4246 10.4249 13.3021 17.1160 17.1161 17.8164
18.8705
k =-0.1534-0.2657 0.2881 ( 522 PWs) bands (ev):
-3.3572 3.6195 8.9132 12.2854 12.4384 13.5875 15.4278 19.4245
19.6492
k = 0.3068 0.5314-0.0576 ( 520 PWs) bands (ev):
-1.3102 0.2722 9.6649 9.6993 11.1418 14.5871 16.6767 18.0799
23.4482
k = 0.1534 0.2657 0.0576 ( 525 PWs) bands (ev):
-4.1516 5.7116 9.1664 10.4931 12.5876 16.5184 18.0403 18.1328
18.7776
k =-0.3068 0.0000 0.4034 ( 519 PWs) bands (ev):
-2.5874 4.7406 7.5957 7.7595 8.9014 15.8562 18.7383 19.4467
19.8116
k = 0.1534 0.7971 0.0576 ( 510 PWs) bands (ev):
0.0613 1.3519 4.7647 6.5675 11.7828 15.8514 17.7806 22.0437
22.7021
k = 0.0000 0.5314 0.1729 ( 521 PWs) bands (ev):
-2.0081 2.1184 6.9761 8.5931 12.7049 15.1768 18.5039 19.0861
20.1841
k = 0.6136 0.0000-0.2882 ( 510 PWs) bands (ev):
-0.7972 3.6854 4.2511 7.0981 8.3274 15.4485 20.5327 21.3279
24.2800
k = 0.4602-0.2657-0.1729 ( 521 PWs) bands (ev):
-2.0082 2.1185 6.9759 8.5932 12.7050 15.1770 18.5040 19.0865
20.1841
k = 0.3068 0.0000-0.0576 ( 525 PWs) bands (ev):
-4.1517 5.7114 9.1666 10.4932 12.5875 16.5186 18.0401 18.1329
18.7779
k = 0.3068 0.0000 0.2881 ( 522 PWs) bands (ev):
-3.3573 3.6192 8.9133 12.2857 12.4386 13.5879 15.4282 19.4247
19.6492
k = 0.1534-0.2657 0.4034 ( 519 PWs) bands (ev):
-2.5874 4.7405 7.5958 7.7592 8.9014 15.8564 18.7384 19.4467
19.8121
k = 0.6136 0.5314 0.0576 ( 510 PWs) bands (ev):
0.0613 1.3518 4.7647 6.5676 11.7828 15.8514 17.7803 22.0438
22.7021
k = 0.4602 0.2657 0.1729 ( 521 PWs) bands (ev):
-2.0082 2.1183 6.9761 8.5933 12.7050 15.1769 18.5041 19.0865
20.1845
k = 0.0000 0.0000 0.5187 ( 522 PWs) bands (ev):
-2.4430 2.3088 10.6868 10.6870 12.8217 12.8218 13.5934 14.9793
23.4560
k = 0.4602 0.7971 0.1729 ( 520 PWs) bands (ev):
-0.2101 1.0327 5.4029 8.8161 10.2998 15.4119 17.6666 20.7193
22.1993
k = 0.3068 0.5314 0.2881 ( 510 PWs) bands (ev):
-0.7971 3.6854 4.2510 7.0978 8.3273 15.4486 20.5327 21.3278
24.2801
k = 0.9204 0.0000-0.1729 ( 520 PWs) bands (ev):
-0.2102 1.0327 5.4028 8.8163 10.3001 15.4119 17.6668 20.7188
22.1988
k = 0.7670-0.2657-0.0576 ( 510 PWs) bands (ev):
0.0613 1.3517 4.7648 6.5676 11.7828 15.8518 17.7805 22.0437
22.7024
k = 0.6136 0.0000 0.0576 ( 520 PWs) bands (ev):
-1.3103 0.2721 9.6649 9.6996 11.1422 14.5873 16.6772 18.0800
23.4479
the Fermi energy is 12.8781 ev
! total energy = -25.40033178 Ry
Harris-Foulkes estimate = -25.40033178 Ry
estimated scf accuracy < 1.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86297608 Ry
hartree contribution = 0.57406817 Ry
xc contribution = -6.79033267 Ry
ewald contribution = -31.04706485 Ry
smearing contrib. (-TS) = 0.00002150 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000403 0.00000000 0.00337743
atom 2 type 1 force = 0.00000403 0.00000000 -0.00337743
Total force = 0.004776 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.35
0.00323119 0.00000000 -0.00000002 475.32 0.00 0.00
0.00000000 0.00323145 0.00000000 0.00 475.36 0.00
-0.00000002 0.00000000 0.00372082 0.00 0.00 547.35
number of scf cycles = 8
number of bfgs steps = 6
enthalpy old = -24.7504735578 Ry
enthalpy new = -24.7512571698 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0830274438 bohr
new conv_thr = 0.0000000338 Ry
new unit-cell volume = 191.23550 a.u.^3 ( 28.33818 Ang^3 )
CELL_PARAMETERS (alat)
0.537852022 0.000000000 0.738553611
-0.268923301 0.465787638 0.738552046
-0.268923301 -0.465787638 0.738552046
ATOMIC_POSITIONS (crystal)
As 0.250058755 0.250059026 0.250059026
As -0.250058755 -0.250059026 -0.250059026
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000003 0.0000000 0.1692500), wk = 0.0625000
k( 2) = ( -0.1549384 -0.2683626 0.2820837), wk = 0.1250000
k( 3) = ( 0.3098757 0.5367253 -0.0564174), wk = 0.1250000
k( 4) = ( 0.1549377 0.2683626 0.0564163), wk = 0.1250000
k( 5) = ( -0.3098764 0.0000000 0.3949174), wk = 0.0625000
k( 6) = ( 0.1549377 0.8050879 0.0564163), wk = 0.1250000
k( 7) = ( -0.0000003 0.5367253 0.1692500), wk = 0.1250000
k( 8) = ( 0.6197518 0.0000000 -0.2820848), wk = 0.0625000
k( 9) = ( 0.4648138 -0.2683626 -0.1692511), wk = 0.1250000
k( 10) = ( 0.3098757 0.0000000 -0.0564174), wk = 0.0625000
k( 11) = ( 0.3098751 0.0000000 0.2820825), wk = 0.0625000
k( 12) = ( 0.1549370 -0.2683626 0.3949162), wk = 0.1250000
k( 13) = ( 0.6197511 0.5367253 0.0564151), wk = 0.1250000
k( 14) = ( 0.4648131 0.2683626 0.1692488), wk = 0.1250000
k( 15) = ( -0.0000010 0.0000000 0.5077499), wk = 0.0625000
k( 16) = ( 0.4648131 0.8050879 0.1692488), wk = 0.1250000
k( 17) = ( 0.3098751 0.5367253 0.2820825), wk = 0.1250000
k( 18) = ( 0.9296272 0.0000000 -0.1692522), wk = 0.0625000
k( 19) = ( 0.7746891 -0.2683626 -0.0564186), wk = 0.1250000
k( 20) = ( 0.6197511 0.0000000 0.0564151), wk = 0.0625000
extrapolated charge 10.01418, renormalised to 10.00000
total cpu time spent up to now is 16.02 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.3
total cpu time spent up to now is 16.53 secs
total energy = -25.40271525 Ry
Harris-Foulkes estimate = -25.41363883 Ry
estimated scf accuracy < 0.00001578 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-07, avg # of iterations = 1.0
total cpu time spent up to now is 16.77 secs
total energy = -25.40271598 Ry
Harris-Foulkes estimate = -25.40271590 Ry
estimated scf accuracy < 0.00000138 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 1.0
total cpu time spent up to now is 17.01 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1692 ( 531 PWs) bands (ev):
-4.8517 8.3440 10.6071 10.6072 13.3693 17.1050 17.1051 17.9707
19.0112
k =-0.1549-0.2684 0.2821 ( 522 PWs) bands (ev):
-3.3860 3.6909 8.5614 12.3966 12.4241 13.6909 15.4971 19.3289
19.6749
k = 0.3099 0.5367-0.0564 ( 520 PWs) bands (ev):
-1.2591 0.2676 9.3662 9.7722 11.2089 14.4956 16.6021 17.5801
22.7411
k = 0.1549 0.2684 0.0564 ( 525 PWs) bands (ev):
-4.1490 5.7758 9.3061 10.3364 12.4506 16.3494 17.6568 17.9445
18.6964
k =-0.3099 0.0000 0.3949 ( 519 PWs) bands (ev):
-2.6472 4.5259 7.6419 7.9593 8.8823 15.8172 18.8777 19.6857
20.0967
k = 0.1549 0.8051 0.0564 ( 510 PWs) bands (ev):
0.0107 1.4133 4.7985 6.3673 11.6911 15.9784 17.9264 21.8408
22.7864
k = 0.0000 0.5367 0.1692 ( 521 PWs) bands (ev):
-1.9829 2.1747 6.9451 8.4857 12.4599 14.8714 18.4336 19.2116
20.2207
k = 0.6198 0.0000-0.2821 ( 510 PWs) bands (ev):
-0.7923 3.6126 4.1660 7.2712 8.2543 15.2311 20.4077 21.3322
24.1983
k = 0.4648-0.2684-0.1693 ( 521 PWs) bands (ev):
-1.9829 2.1748 6.9450 8.4857 12.4599 14.8714 18.4337 19.2118
20.2207
k = 0.3099 0.0000-0.0564 ( 525 PWs) bands (ev):
-4.1490 5.7757 9.3062 10.3364 12.4506 16.3495 17.6567 17.9446
18.6966
k = 0.3099 0.0000 0.2821 ( 522 PWs) bands (ev):
-3.3860 3.6908 8.5614 12.3967 12.4241 13.6910 15.4973 19.3290
19.6750
k = 0.1549-0.2684 0.3949 ( 519 PWs) bands (ev):
-2.6472 4.5259 7.6420 7.9592 8.8823 15.8173 18.8778 19.6857
20.0968
k = 0.6198 0.5367 0.0564 ( 510 PWs) bands (ev):
0.0107 1.4132 4.7984 6.3673 11.6912 15.9784 17.9262 21.8409
22.7864
k = 0.4648 0.2684 0.1692 ( 521 PWs) bands (ev):
-1.9829 2.1747 6.9451 8.4858 12.4600 14.8714 18.4337 19.2118
20.2209
k = 0.0000 0.0000 0.5077 ( 522 PWs) bands (ev):
-2.5628 2.0213 10.9149 10.9150 12.9888 12.9889 13.9412 15.3049
23.3013
k = 0.4648 0.8051 0.1692 ( 520 PWs) bands (ev):
-0.3547 0.8721 5.4828 8.9801 10.4855 15.5850 18.0283 20.8610
21.9394
k = 0.3099 0.5367 0.2821 ( 510 PWs) bands (ev):
-0.7922 3.6127 4.1660 7.2710 8.2542 15.2311 20.4076 21.3321
24.1983
k = 0.9296 0.0000-0.1693 ( 520 PWs) bands (ev):
-0.3547 0.8721 5.4828 8.9802 10.4857 15.5851 18.0284 20.8608
21.9392
k = 0.7747-0.2684-0.0564 ( 510 PWs) bands (ev):
0.0107 1.4132 4.7985 6.3673 11.6912 15.9786 17.9263 21.8409
22.7865
k = 0.6198 0.0000 0.0564 ( 520 PWs) bands (ev):
-1.2592 0.2675 9.3663 9.7723 11.2090 14.4957 16.6022 17.5802
22.7410
the Fermi energy is 13.0461 ev
! total energy = -25.40271602 Ry
Harris-Foulkes estimate = -25.40271602 Ry
estimated scf accuracy < 4.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.83376074 Ry
hartree contribution = 0.57852288 Ry
xc contribution = -6.78910843 Ry
ewald contribution = -31.02590933 Ry
smearing contrib. (-TS) = 0.00001812 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000021 0.00000000 -0.00021595
atom 2 type 1 force = -0.00000021 0.00000000 0.00021595
Total force = 0.000305 Total SCF correction = 0.000002
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 494.05
0.00328692 0.00000000 -0.00000002 483.52 0.00 0.00
0.00000000 0.00328702 0.00000000 0.00 483.54 0.00
-0.00000002 0.00000000 0.00350143 0.00 0.00 515.08
number of scf cycles = 9
number of bfgs steps = 7
enthalpy old = -24.7512571698 Ry
enthalpy new = -24.7527196555 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0589641996 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 190.82261 a.u.^3 ( 28.27699 Ang^3 )
CELL_PARAMETERS (alat)
0.533458692 0.000000000 0.749137063
-0.266729036 0.461987334 0.749137210
-0.266729036 -0.461987334 0.749137210
ATOMIC_POSITIONS (crystal)
As 0.250490318 0.250492672 0.250492672
As -0.250490318 -0.250492672 -0.250492672
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1668586), wk = 0.0625000
k( 2) = ( -0.1562133 -0.2705702 0.2780978), wk = 0.1250000
k( 3) = ( 0.3124267 0.5411404 -0.0556196), wk = 0.1250000
k( 4) = ( 0.1562134 0.2705702 0.0556195), wk = 0.1250000
k( 5) = ( -0.3124266 0.0000000 0.3893369), wk = 0.0625000
k( 6) = ( 0.1562134 0.8117106 0.0556195), wk = 0.1250000
k( 7) = ( 0.0000000 0.5411404 0.1668586), wk = 0.1250000
k( 8) = ( 0.6248533 0.0000000 -0.2780979), wk = 0.0625000
k( 9) = ( 0.4686400 -0.2705702 -0.1668588), wk = 0.1250000
k( 10) = ( 0.3124267 0.0000000 -0.0556196), wk = 0.0625000
k( 11) = ( 0.3124267 0.0000000 0.2780976), wk = 0.0625000
k( 12) = ( 0.1562134 -0.2705702 0.3893368), wk = 0.1250000
k( 13) = ( 0.6248534 0.5411404 0.0556194), wk = 0.1250000
k( 14) = ( 0.4686401 0.2705702 0.1668585), wk = 0.1250000
k( 15) = ( 0.0000001 0.0000000 0.5005759), wk = 0.0625000
k( 16) = ( 0.4686401 0.8117106 0.1668585), wk = 0.1250000
k( 17) = ( 0.3124267 0.5411404 0.2780976), wk = 0.1250000
k( 18) = ( 0.9372800 0.0000000 -0.1668589), wk = 0.0625000
k( 19) = ( 0.7810667 -0.2705702 -0.0556198), wk = 0.1250000
k( 20) = ( 0.6248534 0.0000000 0.0556194), wk = 0.0625000
extrapolated charge 9.97836, renormalised to 10.00000
total cpu time spent up to now is 17.29 secs
per-process dynamical memory: 4.0 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
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.80E-08, avg # of iterations = 1.0
total cpu time spent up to now is 18.03 secs
total energy = -25.40155633 Ry
Harris-Foulkes estimate = -25.38488019 Ry
estimated scf accuracy < 0.00000581 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.81E-08, avg # of iterations = 2.0
total cpu time spent up to now is 18.31 secs
total energy = -25.40155714 Ry
Harris-Foulkes estimate = -25.40155721 Ry
estimated scf accuracy < 0.00000078 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.84E-09, avg # of iterations = 1.0
total cpu time spent up to now is 18.55 secs
total energy = -25.40155718 Ry
Harris-Foulkes estimate = -25.40155718 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 3.0
total cpu time spent up to now is 18.87 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1669 ( 531 PWs) bands (ev):
-4.8486 8.1356 10.7968 10.7969 13.5034 17.1691 17.1692 18.1556
18.8627
k =-0.1562-0.2706 0.2781 ( 522 PWs) bands (ev):
-3.3809 3.7824 8.3659 12.4600 12.5511 13.8299 15.6071 19.1727
19.9397
k = 0.3124 0.5411-0.0556 ( 520 PWs) bands (ev):
-1.1912 0.3020 9.2057 9.8763 11.3077 14.4974 16.6239 17.2911
22.3152
k = 0.1562 0.2706 0.0556 ( 525 PWs) bands (ev):
-4.1240 5.8790 9.4590 10.2511 12.4142 16.2605 17.4407 17.8873
18.7251
k =-0.3124 0.0000 0.3893 ( 519 PWs) bands (ev):
-2.6613 4.4127 7.7192 8.1489 8.9381 15.8459 19.0470 19.9315
20.3736
k = 0.1562 0.8117 0.0556 ( 510 PWs) bands (ev):
0.0140 1.4968 4.8578 6.2703 11.6758 16.1213 18.1061 21.7391
22.7378
k = 0.0000 0.5411 0.1669 ( 521 PWs) bands (ev):
-1.9349 2.2601 6.9642 8.4606 12.3206 14.7186 18.4642 19.3671
20.3294
k = 0.6249 0.0000-0.2781 ( 510 PWs) bands (ev):
-0.7519 3.6041 4.1453 7.4392 8.2449 15.1438 20.3794 21.3952
24.1665
k = 0.4686-0.2706-0.1669 ( 521 PWs) bands (ev):
-1.9349 2.2601 6.9641 8.4606 12.3206 14.7187 18.4642 19.3671
20.3294
k = 0.3124 0.0000-0.0556 ( 525 PWs) bands (ev):
-4.1240 5.8790 9.4590 10.2511 12.4142 16.2606 17.4407 17.8873
18.7251
k = 0.3124 0.0000 0.2781 ( 522 PWs) bands (ev):
-3.3809 3.7823 8.3659 12.4600 12.5511 13.8299 15.6072 19.1726
19.9397
k = 0.1562-0.2706 0.3893 ( 519 PWs) bands (ev):
-2.6613 4.4127 7.7192 8.1489 8.9381 15.8459 19.0470 19.9315
20.3736
k = 0.6249 0.5411 0.0556 ( 510 PWs) bands (ev):
0.0140 1.4968 4.8578 6.2703 11.6758 16.1213 18.1061 21.7391
22.7378
k = 0.4686 0.2706 0.1669 ( 521 PWs) bands (ev):
-1.9349 2.2601 6.9642 8.4606 12.3206 14.7186 18.4643 19.3671
20.3295
k = 0.0000 0.0000 0.5006 ( 522 PWs) bands (ev):
-2.6200 1.8594 11.1322 11.1322 13.1691 13.1691 14.2641 15.6126
23.2562
k = 0.4686 0.8117 0.1669 ( 520 PWs) bands (ev):
-0.4243 0.7987 5.5818 9.1461 10.6736 15.7689 18.3583 20.9274
21.9328
k = 0.3124 0.5411 0.2781 ( 510 PWs) bands (ev):
-0.7519 3.6041 4.1453 7.4392 8.2449 15.1438 20.3794 21.3951
24.1665
k = 0.9373 0.0000-0.1669 ( 520 PWs) bands (ev):
-0.4243 0.7987 5.5818 9.1462 10.6737 15.7689 18.3583 20.9274
21.9327
k = 0.7811-0.2706-0.0556 ( 510 PWs) bands (ev):
0.0140 1.4968 4.8578 6.2703 11.6758 16.1214 18.1061 21.7391
22.7378
k = 0.6249 0.0000 0.0556 ( 520 PWs) bands (ev):
-1.1912 0.3020 9.2057 9.8763 11.3078 14.4974 16.6239 17.2911
22.3152
the Fermi energy is 13.2263 ev
! total energy = -25.40155718 Ry
Harris-Foulkes estimate = -25.40155718 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86034003 Ry
hartree contribution = 0.57714470 Ry
xc contribution = -6.79288402 Ry
ewald contribution = -31.04617601 Ry
smearing contrib. (-TS) = 0.00001812 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000265 0.00000000 -0.00214670
atom 2 type 1 force = -0.00000265 0.00000000 0.00214670
Total force = 0.003036 Total SCF correction = 0.000003
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.39
0.00341063 0.00000000 0.00000001 501.72 0.00 0.00
0.00000000 0.00341067 0.00000000 0.00 501.73 0.00
0.00000001 0.00000000 0.00336296 0.00 0.00 494.71
number of scf cycles = 10
number of bfgs steps = 8
enthalpy old = -24.7527196555 Ry
enthalpy new = -24.7529641975 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0124534523 bohr
new conv_thr = 0.0000000215 Ry
new unit-cell volume = 190.83288 a.u.^3 ( 28.27851 Ang^3 )
CELL_PARAMETERS (alat)
0.534267564 0.000000000 0.746912405
-0.267132944 0.462687182 0.746912168
-0.267132944 -0.462687182 0.746912168
ATOMIC_POSITIONS (crystal)
As 0.250285474 0.250286865 0.250286865
As -0.250285474 -0.250286865 -0.250286865
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1673557), wk = 0.0625000
k( 2) = ( -0.1559770 -0.2701609 0.2789262), wk = 0.1250000
k( 3) = ( 0.3119539 0.5403219 -0.0557855), wk = 0.1250000
k( 4) = ( 0.1559769 0.2701609 0.0557851), wk = 0.1250000
k( 5) = ( -0.3119540 0.0000000 0.3904968), wk = 0.0625000
k( 6) = ( 0.1559769 0.8104828 0.0557851), wk = 0.1250000
k( 7) = ( 0.0000000 0.5403219 0.1673557), wk = 0.1250000
k( 8) = ( 0.6239078 0.0000000 -0.2789266), wk = 0.0625000
k( 9) = ( 0.4679309 -0.2701609 -0.1673560), wk = 0.1250000
k( 10) = ( 0.3119539 0.0000000 -0.0557855), wk = 0.0625000
k( 11) = ( 0.3119538 0.0000000 0.2789259), wk = 0.0625000
k( 12) = ( 0.1559768 -0.2701609 0.3904964), wk = 0.1250000
k( 13) = ( 0.6239077 0.5403219 0.0557848), wk = 0.1250000
k( 14) = ( 0.4679308 0.2701609 0.1673553), wk = 0.1250000
k( 15) = ( -0.0000001 0.0000000 0.5020670), wk = 0.0625000
k( 16) = ( 0.4679308 0.8104828 0.1673553), wk = 0.1250000
k( 17) = ( 0.3119538 0.5403219 0.2789259), wk = 0.1250000
k( 18) = ( 0.9358617 0.0000000 -0.1673564), wk = 0.0625000
k( 19) = ( 0.7798847 -0.2701609 -0.0557858), wk = 0.1250000
k( 20) = ( 0.6239077 0.0000000 0.0557848), wk = 0.0625000
extrapolated charge 10.00054, renormalised to 10.00000
total cpu time spent up to now is 19.16 secs
per-process dynamical memory: 4.0 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
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.79E-09, avg # of iterations = 1.6
total cpu time spent up to now is 19.78 secs
total energy = -25.40162280 Ry
Harris-Foulkes estimate = -25.40203762 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.91E-09, avg # of iterations = 1.0
total cpu time spent up to now is 20.02 secs
total energy = -25.40162281 Ry
Harris-Foulkes estimate = -25.40162281 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.60E-10, avg # of iterations = 1.1
total cpu time spent up to now is 20.26 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev):
-4.8469 8.1858 10.7644 10.7645 13.4867 17.1635 17.1636 18.1287
18.8993
k =-0.1560-0.2702 0.2789 ( 522 PWs) bands (ev):
-3.3792 3.7698 8.4091 12.4660 12.5186 13.8088 15.5957 19.2128
19.8922
k = 0.3120 0.5403-0.0558 ( 520 PWs) bands (ev):
-1.2014 0.2989 9.2427 9.8605 11.2946 14.5031 16.6280 17.3576
22.4075
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1265 5.8644 9.4333 10.2761 12.4273 16.2913 17.4899 17.9059
18.7270
k =-0.3120 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6555 4.4420 7.7087 8.1154 8.9311 15.8448 19.0216 19.8917
20.3301
k = 0.1560 0.8105 0.0558 ( 510 PWs) bands (ev):
0.0174 1.4848 4.8493 6.2932 11.6861 16.1017 18.0748 21.7717
22.7856
k = 0.0000 0.5403 0.1674 ( 521 PWs) bands (ev):
-1.9414 2.2477 6.9647 8.4700 12.3569 14.7560 18.4648 19.3453
20.3167
k = 0.6239 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7561 3.6126 4.1515 7.4098 8.2526 15.1649 20.3951 21.3941
24.1893
k = 0.4679-0.2702-0.1674 ( 521 PWs) bands (ev):
-1.9414 2.2478 6.9647 8.4700 12.3569 14.7560 18.4648 19.3454
20.3167
k = 0.3120 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1265 5.8644 9.4334 10.2761 12.4273 16.2913 17.4898 17.9059
18.7270
k = 0.3120 0.0000 0.2789 ( 522 PWs) bands (ev):
-3.3792 3.7698 8.4092 12.4661 12.5187 13.8088 15.5958 19.2128
19.8922
k = 0.1560-0.2702 0.3905 ( 519 PWs) bands (ev):
-2.6555 4.4419 7.7087 8.1154 8.9311 15.8448 19.0216 19.8917
20.3301
k = 0.6239 0.5403 0.0558 ( 510 PWs) bands (ev):
0.0174 1.4847 4.8493 6.2932 11.6861 16.1017 18.0747 21.7717
22.7856
k = 0.4679 0.2702 0.1674 ( 521 PWs) bands (ev):
-1.9414 2.2477 6.9647 8.4700 12.3569 14.7560 18.4648 19.3454
20.3167
k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev):
-2.6056 1.8959 11.0943 11.0944 13.1387 13.1387 14.2077 15.5588
23.2756
k = 0.4679 0.8105 0.1674 ( 520 PWs) bands (ev):
-0.4063 0.8173 5.5653 9.1176 10.6422 15.7398 18.3025 20.9308
21.9352
k = 0.3120 0.5403 0.2789 ( 510 PWs) bands (ev):
-0.7561 3.6126 4.1515 7.4098 8.2526 15.1649 20.3951 21.3941
24.1893
k = 0.9359 0.0000-0.1674 ( 520 PWs) bands (ev):
-0.4063 0.8173 5.5653 9.1177 10.6423 15.7398 18.3026 20.9307
21.9352
k = 0.7799-0.2702-0.0558 ( 510 PWs) bands (ev):
0.0174 1.4847 4.8493 6.2933 11.6861 16.1018 18.0748 21.7716
22.7854
k = 0.6239 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.2014 0.2989 9.2427 9.8605 11.2947 14.5032 16.6280 17.3576
22.4074
the Fermi energy is 13.4294 ev
! total energy = -25.40162281 Ry
Harris-Foulkes estimate = -25.40162281 Ry
estimated scf accuracy < 8.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.85989365 Ry
hartree contribution = 0.57716276 Ry
xc contribution = -6.79278246 Ry
ewald contribution = -31.04590581 Ry
smearing contrib. (-TS) = 0.00000906 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000130 0.00000000 -0.00125144
atom 2 type 1 force = -0.00000130 0.00000000 0.00125144
Total force = 0.001770 Total SCF correction = 0.000004
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.44
0.00339186 0.00000000 0.00000001 498.96 0.00 0.00
0.00000000 0.00339193 0.00000000 0.00 498.97 0.00
0.00000001 0.00000000 0.00340159 0.00 0.00 500.39
number of scf cycles = 11
number of bfgs steps = 9
enthalpy old = -24.7529641975 Ry
enthalpy new = -24.7529949263 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0023433063 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 190.80839 a.u.^3 ( 28.27489 Ang^3 )
CELL_PARAMETERS (alat)
0.534233037 0.000000000 0.746912656
-0.267115521 0.462657704 0.746912289
-0.267115521 -0.462657704 0.746912289
ATOMIC_POSITIONS (crystal)
As 0.250181066 0.250182039 0.250182039
As -0.250181066 -0.250182039 -0.250182039
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000001 0.0000000 0.1673556), wk = 0.0625000
k( 2) = ( -0.1559872 -0.2701781 0.2789262), wk = 0.1250000
k( 3) = ( 0.3119741 0.5403563 -0.0557855), wk = 0.1250000
k( 4) = ( 0.1559870 0.2701781 0.0557851), wk = 0.1250000
k( 5) = ( -0.3119743 0.0000000 0.3904968), wk = 0.0625000
k( 6) = ( 0.1559870 0.8105344 0.0557851), wk = 0.1250000
k( 7) = ( -0.0000001 0.5403563 0.1673556), wk = 0.1250000
k( 8) = ( 0.6239483 0.0000000 -0.2789266), wk = 0.0625000
k( 9) = ( 0.4679612 -0.2701781 -0.1673561), wk = 0.1250000
k( 10) = ( 0.3119741 0.0000000 -0.0557855), wk = 0.0625000
k( 11) = ( 0.3119740 0.0000000 0.2789258), wk = 0.0625000
k( 12) = ( 0.1559869 -0.2701781 0.3904963), wk = 0.1250000
k( 13) = ( 0.6239482 0.5403563 0.0557847), wk = 0.1250000
k( 14) = ( 0.4679611 0.2701781 0.1673552), wk = 0.1250000
k( 15) = ( -0.0000002 0.0000000 0.5020669), wk = 0.0625000
k( 16) = ( 0.4679611 0.8105344 0.1673552), wk = 0.1250000
k( 17) = ( 0.3119740 0.5403563 0.2789258), wk = 0.1250000
k( 18) = ( 0.9359224 0.0000000 -0.1673565), wk = 0.0625000
k( 19) = ( 0.7799353 -0.2701781 -0.0557859), wk = 0.1250000
k( 20) = ( 0.6239482 0.0000000 0.0557847), wk = 0.0625000
extrapolated charge 9.99872, renormalised to 10.00000
total cpu time spent up to now is 20.54 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 2.8
total cpu time spent up to now is 21.11 secs
total energy = -25.40154308 Ry
Harris-Foulkes estimate = -25.40055375 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-09, avg # of iterations = 1.0
total cpu time spent up to now is 21.36 secs
total energy = -25.40154308 Ry
Harris-Foulkes estimate = -25.40154308 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-10, avg # of iterations = 1.2
total cpu time spent up to now is 21.60 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev):
-4.8461 8.1874 10.7670 10.7670 13.4902 17.1663 17.1663 18.1328
18.9002
k =-0.1560-0.2702 0.2789 ( 522 PWs) bands (ev):
-3.3783 3.7718 8.4102 12.4779 12.5114 13.8115 15.5991 19.2152
19.8954
k = 0.3120 0.5404-0.0558 ( 520 PWs) bands (ev):
-1.2000 0.3003 9.2439 9.8626 11.2969 14.5052 16.6309 17.3594
22.4088
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1256 5.8668 9.4356 10.2778 12.4292 16.2940 17.4916 17.9083
18.7296
k =-0.3120 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6545 4.4435 7.7107 8.1176 8.9329 15.8467 19.0247 19.8954
20.3343
k = 0.1560 0.8105 0.0558 ( 510 PWs) bands (ev):
0.0189 1.4865 4.8506 6.2943 11.6882 16.1047 18.0773 21.7745
22.7910
k = 0.0000 0.5404 0.1674 ( 521 PWs) bands (ev):
-1.9402 2.2496 6.9663 8.4714 12.3588 14.7578 18.4673 19.3486
20.3200
k = 0.6239 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7547 3.6148 4.1521 7.4118 8.2544 15.1664 20.3979 21.3974
24.1928
k = 0.4680-0.2702-0.1674 ( 521 PWs) bands (ev):
-1.9402 2.2496 6.9663 8.4714 12.3588 14.7578 18.4674 19.3487
20.3199
k = 0.3120 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1256 5.8667 9.4356 10.2778 12.4292 16.2940 17.4916 17.9083
18.7296
k = 0.3120 0.0000 0.2789 ( 522 PWs) bands (ev):
-3.3783 3.7718 8.4102 12.4779 12.5114 13.8115 15.5991 19.2152
19.8954
k = 0.1560-0.2702 0.3905 ( 519 PWs) bands (ev):
-2.6545 4.4435 7.7107 8.1175 8.9329 15.8467 19.0248 19.8953
20.3343
k = 0.6239 0.5404 0.0558 ( 510 PWs) bands (ev):
0.0189 1.4865 4.8506 6.2943 11.6882 16.1047 18.0773 21.7745
22.7910
k = 0.4680 0.2702 0.1674 ( 521 PWs) bands (ev):
-1.9402 2.2496 6.9663 8.4715 12.3588 14.7578 18.4674 19.3487
20.3200
k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev):
-2.6047 1.8968 11.0970 11.0970 13.1412 13.1412 14.2114 15.5622
23.2785
k = 0.4680 0.8105 0.1674 ( 520 PWs) bands (ev):
-0.4051 0.8183 5.5669 9.1198 10.6448 15.7427 18.3066 20.9334
21.9386
k = 0.3120 0.5404 0.2789 ( 510 PWs) bands (ev):
-0.7547 3.6148 4.1521 7.4118 8.2544 15.1664 20.3979 21.3974
24.1928
k = 0.9359 0.0000-0.1674 ( 520 PWs) bands (ev):
-0.4051 0.8183 5.5669 9.1198 10.6448 15.7427 18.3066 20.9333
21.9386
k = 0.7799-0.2702-0.0558 ( 510 PWs) bands (ev):
0.0189 1.4865 4.8506 6.2943 11.6882 16.1047 18.0773 21.7745
22.7907
k = 0.6239 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.2000 0.3002 9.2439 9.8627 11.2970 14.5053 16.6309 17.3595
22.4088
the Fermi energy is 13.4329 ev
! total energy = -25.40154308 Ry
Harris-Foulkes estimate = -25.40154308 Ry
estimated scf accuracy < 2.2E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86165870 Ry
hartree contribution = 0.57703657 Ry
xc contribution = -6.79299144 Ry
ewald contribution = -31.04725596 Ry
smearing contrib. (-TS) = 0.00000906 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000087 0.00000000 -0.00079634
atom 2 type 1 force = -0.00000087 0.00000000 0.00079634
Total force = 0.001126 Total SCF correction = 0.000002
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.82
0.00339468 0.00000000 0.00000000 499.38 0.00 0.00
0.00000000 0.00339472 0.00000000 0.00 499.38 0.00
0.00000000 0.00000000 0.00340367 0.00 0.00 500.70
number of scf cycles = 12
number of bfgs steps = 10
enthalpy old = -24.7529949263 Ry
enthalpy new = -24.7529984218 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0025776400 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 190.79627 a.u.^3 ( 28.27309 Ang^3 )
CELL_PARAMETERS (alat)
0.534152472 0.000000000 0.747089375
-0.267075374 0.462588520 0.747089112
-0.267075374 -0.462588520 0.747089112
ATOMIC_POSITIONS (crystal)
As 0.250074519 0.250075049 0.250075049
As -0.250074519 -0.250075049 -0.250075049
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000001 0.0000000 0.1673160), wk = 0.0625000
k( 2) = ( -0.1560106 -0.2702186 0.2788602), wk = 0.1250000
k( 3) = ( 0.3120211 0.5404371 -0.0557723), wk = 0.1250000
k( 4) = ( 0.1560105 0.2702186 0.0557719), wk = 0.1250000
k( 5) = ( -0.3120212 0.0000000 0.3904043), wk = 0.0625000
k( 6) = ( 0.1560105 0.8106557 0.0557719), wk = 0.1250000
k( 7) = ( -0.0000001 0.5404371 0.1673160), wk = 0.1250000
k( 8) = ( 0.6240423 0.0000000 -0.2788605), wk = 0.0625000
k( 9) = ( 0.4680317 -0.2702186 -0.1673164), wk = 0.1250000
k( 10) = ( 0.3120211 0.0000000 -0.0557723), wk = 0.0625000
k( 11) = ( 0.3120210 0.0000000 0.2788598), wk = 0.0625000
k( 12) = ( 0.1560104 -0.2702186 0.3904040), wk = 0.1250000
k( 13) = ( 0.6240422 0.5404371 0.0557715), wk = 0.1250000
k( 14) = ( 0.4680316 0.2702186 0.1673157), wk = 0.1250000
k( 15) = ( -0.0000002 0.0000000 0.5019481), wk = 0.0625000
k( 16) = ( 0.4680316 0.8106557 0.1673157), wk = 0.1250000
k( 17) = ( 0.3120210 0.5404371 0.2788598), wk = 0.1250000
k( 18) = ( 0.9360634 0.0000000 -0.1673168), wk = 0.0625000
k( 19) = ( 0.7800528 -0.2702186 -0.0557726), wk = 0.1250000
k( 20) = ( 0.6240422 0.0000000 0.0557715), wk = 0.0625000
extrapolated charge 9.99936, renormalised to 10.00000
total cpu time spent up to now is 21.88 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.50E-09, avg # of iterations = 2.6
total cpu time spent up to now is 22.45 secs
total energy = -25.40150409 Ry
Harris-Foulkes estimate = -25.40101426 Ry
estimated scf accuracy < 0.00000014 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.44E-09, avg # of iterations = 1.0
total cpu time spent up to now is 22.69 secs
total energy = -25.40150409 Ry
Harris-Foulkes estimate = -25.40150409 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-10, avg # of iterations = 1.1
total cpu time spent up to now is 22.93 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1673 ( 531 PWs) bands (ev):
-4.8459 8.1842 10.7708 10.7708 13.4932 17.1680 17.1680 18.1370
18.8974
k =-0.1560-0.2702 0.2789 ( 522 PWs) bands (ev):
-3.3779 3.7737 8.4072 12.4895 12.5040 13.8144 15.6015 19.2130
19.9006
k = 0.3120 0.5404-0.0558 ( 520 PWs) bands (ev):
-1.1986 0.3012 9.2416 9.8649 11.2991 14.5057 16.6319 17.3550
22.4021
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8690 9.4387 10.2766 12.4291 16.2928 17.4886 17.9078
18.7305
k =-0.3120 0.0000 0.3904 ( 519 PWs) bands (ev):
-2.6545 4.4419 7.7125 8.1212 8.9342 15.8477 19.0283 19.9002
20.3397
k = 0.1560 0.8107 0.0558 ( 510 PWs) bands (ev):
0.0193 1.4883 4.8519 6.2929 11.6884 16.1076 18.0810 21.7732
22.7917
k = 0.0000 0.5404 0.1673 ( 521 PWs) bands (ev):
-1.9391 2.2514 6.9670 8.4713 12.3568 14.7555 18.4685 19.3519
20.3225
k = 0.6240 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7537 3.6154 4.1517 7.4151 8.2545 15.1654 20.3980 21.3990
24.1927
k = 0.4680-0.2702-0.1673 ( 521 PWs) bands (ev):
-1.9391 2.2514 6.9670 8.4713 12.3568 14.7556 18.4685 19.3520
20.3225
k = 0.3120 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1250 5.8690 9.4387 10.2766 12.4291 16.2928 17.4886 17.9078
18.7306
k = 0.3120 0.0000 0.2789 ( 522 PWs) bands (ev):
-3.3780 3.7737 8.4073 12.4896 12.5040 13.8144 15.6016 19.2131
19.9006
k = 0.1560-0.2702 0.3904 ( 519 PWs) bands (ev):
-2.6545 4.4419 7.7125 8.1212 8.9342 15.8477 19.0283 19.9002
20.3397
k = 0.6240 0.5404 0.0558 ( 510 PWs) bands (ev):
0.0193 1.4883 4.8519 6.2930 11.6884 16.1076 18.0810 21.7732
22.7917
k = 0.4680 0.2702 0.1673 ( 521 PWs) bands (ev):
-1.9391 2.2514 6.9670 8.4713 12.3568 14.7556 18.4685 19.3519
20.3225
k = 0.0000 0.0000 0.5019 ( 522 PWs) bands (ev):
-2.6055 1.8943 11.1012 11.1012 13.1448 13.1448 14.2177 15.5681
23.2783
k = 0.4680 0.8107 0.1673 ( 520 PWs) bands (ev):
-0.4058 0.8172 5.5690 9.1231 10.6485 15.7463 18.3130 20.9344
21.9400
k = 0.3120 0.5404 0.2789 ( 510 PWs) bands (ev):
-0.7537 3.6154 4.1517 7.4150 8.2545 15.1654 20.3980 21.3990
24.1927
k = 0.9361 0.0000-0.1673 ( 520 PWs) bands (ev):
-0.4058 0.8172 5.5690 9.1231 10.6485 15.7464 18.3130 20.9344
21.9400
k = 0.7801-0.2702-0.0558 ( 510 PWs) bands (ev):
0.0193 1.4882 4.8520 6.2930 11.6884 16.1076 18.0810 21.7732
22.7913
k = 0.6240 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.1986 0.3011 9.2416 9.8649 11.2991 14.5057 16.6319 17.3550
22.4020
the Fermi energy is 13.4359 ev
! total energy = -25.40150409 Ry
Harris-Foulkes estimate = -25.40150409 Ry
estimated scf accuracy < 7.8E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86251652 Ry
hartree contribution = 0.57697138 Ry
xc contribution = -6.79309413 Ry
ewald contribution = -31.04790692 Ry
smearing contrib. (-TS) = 0.00000906 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000047 0.00000000 -0.00032917
atom 2 type 1 force = -0.00000047 0.00000000 0.00032917
Total force = 0.000466 Total SCF correction = 0.000002
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.97
0.00339734 0.00000000 -0.00000001 499.77 0.00 0.00
0.00000000 0.00339735 0.00000000 0.00 499.77 0.00
-0.00000001 0.00000000 0.00340152 0.00 0.00 500.38
bfgs converged in 13 scf cycles and 11 bfgs steps
(criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
End of BFGS Geometry Optimization
Final enthalpy = -24.7530006337 Ry
new unit-cell volume = 190.79627 a.u.^3 ( 28.27309 Ang^3 )
CELL_PARAMETERS (alat)
0.534152472 0.000000000 0.747089375
-0.267075374 0.462588520 0.747089112
-0.267075374 -0.462588520 0.747089112
ATOMIC_POSITIONS (crystal)
As 0.250074519 0.250075049 0.250075049
As -0.250074519 -0.250075049 -0.250075049
Writing output data file pwscf.save
PWSCF : 23.13s CPU time, 23.40s wall time
init_run : 0.19s CPU
electrons : 19.33s CPU ( 13 calls, 1.487 s avg)
update_pot : 0.99s CPU ( 12 calls, 0.083 s avg)
forces : 0.49s CPU ( 13 calls, 0.038 s avg)
stress : 1.29s CPU ( 13 calls, 0.099 s avg)
Called by init_run:
wfcinit : 0.09s CPU
potinit : 0.03s CPU
Called by electrons:
c_bands : 16.34s CPU ( 61 calls, 0.268 s avg)
sum_band : 2.76s CPU ( 61 calls, 0.045 s avg)
v_of_rho : 0.13s CPU ( 68 calls, 0.002 s avg)
mix_rho : 0.04s CPU ( 61 calls, 0.001 s avg)
Called by c_bands:
init_us_2 : 0.38s CPU ( 2980 calls, 0.000 s avg)
cegterg : 16.06s CPU ( 1220 calls, 0.013 s avg)
Called by *egterg:
h_psi : 13.33s CPU ( 4210 calls, 0.003 s avg)
g_psi : 0.36s CPU ( 2970 calls, 0.000 s avg)
cdiaghg : 0.82s CPU ( 3830 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.19s CPU ( 4210 calls, 0.000 s avg)
General routines
calbec : 0.25s CPU ( 4730 calls, 0.000 s avg)
cft3 : 0.10s CPU ( 287 calls, 0.000 s avg)
cft3s : 13.71s CPU ( 70568 calls, 0.000 s avg)
davcio : 0.01s CPU ( 4200 calls, 0.000 s avg)
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