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Program PWSCF v.4.2 starts on 30Aug2010 at 7:48:38
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
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)
EXX-fraction = 0.00
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
MD5 check sum: f6d0d30e80b183e1454fdc31c0f181b8
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 Methfessel-Paxton smearing, width (Ry)= 0.0050
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 0.25 secs
per-process dynamical memory: 5.1 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 1.04 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 1.33 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 1.64 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 2.07 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 2.36 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 = 194.64644 a.u.^3 ( 28.84363 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.542581841 0.000000000 0.738667192
-0.271290531 0.469888546 0.738667041
-0.271290531 -0.469888546 0.738667041
ATOMIC_POSITIONS (crystal)
As 0.278372805 0.278372465 0.278372465
As -0.278372805 -0.278372465 -0.278372465
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 0.5320411 -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 0.7980616 0.0564079), wk = 0.1250000
k( 7) = ( 0.0000000 0.5320411 0.1692237), wk = 0.1250000
k( 8) = ( 0.6143470 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) = ( 0.1535867 -0.2660205 0.3948553), wk = 0.1250000
k( 13) = ( 0.6143469 0.5320411 0.0564077), wk = 0.1250000
k( 14) = ( 0.4607602 0.2660205 0.1692236), wk = 0.1250000
k( 15) = ( -0.0000001 0.0000000 0.5076712), wk = 0.0625000
k( 16) = ( 0.4607602 0.7980616 0.1692236), wk = 0.1250000
k( 17) = ( 0.3071734 0.5320411 0.2820394), wk = 0.1250000
k( 18) = ( 0.9215204 0.0000000 -0.1692241), wk = 0.0625000
k( 19) = ( 0.7679337 -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 2.65 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.8
total cpu time spent up to now is 3.40 secs
total energy = -25.32239813 Ry
Harris-Foulkes estimate = -23.50740807 Ry
estimated scf accuracy < 0.07307851 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 3.81 secs
total energy = -25.36133122 Ry
Harris-Foulkes estimate = -25.36545682 Ry
estimated scf accuracy < 0.00822311 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 4.12 secs
total energy = -25.36186605 Ry
Harris-Foulkes estimate = -25.36212363 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 4.50 secs
total energy = -25.36196643 Ry
Harris-Foulkes estimate = -25.36197189 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 4.81 secs
total energy = -25.36196734 Ry
Harris-Foulkes estimate = -25.36196799 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 5.15 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 14.9161 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
20.6171
k = 0.1536 0.7981 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 = 0.0000 0.5320 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 = 0.6143 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 3.3318 8.4131 9.6761 13.4121 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
20.6171
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
20.2842
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 15.5814 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 -0.0804 8.3699 9.1422 11.3156 15.4332 15.6195 18.0216
22.7123
the Fermi energy is 13.3983 ev
! total energy = -25.36196755 Ry
Harris-Foulkes estimate = -25.36196755 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.18968624 Ry
hartree contribution = 0.74735017 Ry
xc contribution = -6.80209388 Ry
ewald contribution = -30.49679341 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 -0.14406623
atom 2 type 1 force = 0.00000342 0.00000000 0.14406623
Total force = 0.203740 Total SCF correction = 0.000020
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 625.26
0.00462333 0.00000000 -0.00000001 680.12 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 = -24.7003776503 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3169637518 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 187.92172 a.u.^3 ( 27.84712 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.543844335 0.000000000 0.709841853
-0.271921899 0.470980722 0.709841779
-0.271921899 -0.470980722 0.709841779
ATOMIC_POSITIONS (crystal)
As 0.265091748 0.265092151 0.265092151
As -0.265091748 -0.265092151 -0.265092151
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 -0.2654036 0.2934927), wk = 0.1250000
k( 3) = ( 0.3064603 0.5308073 -0.0586986), wk = 0.1250000
k( 4) = ( 0.1532302 0.2654036 0.0586985), wk = 0.1250000
k( 5) = ( -0.3064604 0.0000000 0.4108898), wk = 0.0625000
k( 6) = ( 0.1532302 0.7962109 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) = ( 0.4596905 -0.2654036 -0.1760957), wk = 0.1250000
k( 10) = ( 0.3064603 0.0000000 -0.0586986), wk = 0.0625000
k( 11) = ( 0.3064603 0.0000000 0.2934925), wk = 0.0625000
k( 12) = ( 0.1532301 -0.2654036 0.4108896), wk = 0.1250000
k( 13) = ( 0.6129207 0.5308073 0.0586984), wk = 0.1250000
k( 14) = ( 0.4596905 0.2654036 0.1760955), wk = 0.1250000
k( 15) = ( 0.0000000 0.0000000 0.5282867), wk = 0.0625000
k( 16) = ( 0.4596905 0.7962109 0.1760955), wk = 0.1250000
k( 17) = ( 0.3064603 0.5308073 0.2934925), wk = 0.1250000
k( 18) = ( 0.9193810 0.0000000 -0.1760958), wk = 0.0625000
k( 19) = ( 0.7661509 -0.2654036 -0.0586987), wk = 0.1250000
k( 20) = ( 0.6129207 0.0000000 0.0586984), wk = 0.0625000
extrapolated charge 9.64217, renormalised to 10.00000
total cpu time spent up to now is 5.44 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.7
total cpu time spent up to now is 6.21 secs
total energy = -25.37320596 Ry
Harris-Foulkes estimate = -25.09900063 Ry
estimated scf accuracy < 0.00141921 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 6.58 secs
total energy = -25.37353729 Ry
Harris-Foulkes estimate = -25.37364998 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 6.88 secs
total energy = -25.37355896 Ry
Harris-Foulkes estimate = -25.37356295 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 7.20 secs
total energy = -25.37356073 Ry
Harris-Foulkes estimate = -25.37356114 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 7.50 secs
total energy = -25.37356072 Ry
Harris-Foulkes estimate = -25.37356080 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 7.86 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 18.9837
24.1400
k = 0.1532 0.2654 0.0587 ( 525 PWs) bands (ev):
-4.1336 5.8066 9.1124 10.9621 12.9053 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
23.7475
k = 0.4597 0.7962 0.1761 ( 520 PWs) bands (ev):
-0.4700 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):
0.0463 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 = -25.37356075 Ry
Harris-Foulkes estimate = -25.37356075 Ry
estimated scf accuracy < 4.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.98989903 Ry
hartree contribution = 0.59409737 Ry
xc contribution = -6.82630716 Ry
ewald contribution = -31.13116266 Ry
smearing contrib. (-TS) = -0.00008733 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000331 0.00000000 -0.05325051
atom 2 type 1 force = -0.00000331 0.00000000 0.05325051
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 0.00 636.27
number of scf cycles = 3
number of bfgs steps = 2
enthalpy old = -24.7003776503 Ry
enthalpy new = -24.7348277130 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1338368485 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 196.02338 a.u.^3 ( 29.04767 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.551234593 0.000000000 0.720724629
-0.275619621 0.477377953 0.720726273
-0.275619621 -0.477377953 0.720726273
ATOMIC_POSITIONS (crystal)
As 0.259932225 0.259931558 0.259931558
As -0.259932225 -0.259931558 -0.259931558
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) = ( 0.3023506 0.5236941 -0.0578114), wk = 0.1250000
k( 4) = ( 0.1511755 0.2618470 0.0578124), wk = 0.1250000
k( 5) = ( -0.3023500 0.0000000 0.4046840), 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) = ( 0.6047009 0.0000000 -0.2890592), wk = 0.0625000
k( 9) = ( 0.4535258 -0.2618470 -0.1734353), wk = 0.1250000
k( 10) = ( 0.3023506 0.0000000 -0.0578114), wk = 0.0625000
k( 11) = ( 0.3023513 0.0000000 0.2890611), wk = 0.0625000
k( 12) = ( 0.1511762 -0.2618470 0.4046850), 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 0.2890611), wk = 0.1250000
k( 18) = ( 0.9070519 0.0000000 -0.1734343), 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 8.15 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 6.3
total cpu time spent up to now is 8.85 secs
total energy = -25.40851494 Ry
Harris-Foulkes estimate = -25.72432979 Ry
estimated scf accuracy < 0.00091568 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 9.27 secs
total energy = -25.40915009 Ry
Harris-Foulkes estimate = -25.40932610 Ry
estimated scf accuracy < 0.00040660 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 9.56 secs
total energy = -25.40918583 Ry
Harris-Foulkes estimate = -25.40919638 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 9.85 secs
total energy = -25.40918535 Ry
Harris-Foulkes estimate = -25.40918762 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 10.21 secs
total energy = -25.40918658 Ry
Harris-Foulkes estimate = -25.40918662 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 10.52 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):
-2.2917 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 16.7302 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 21.4395
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 = -25.40918657 Ry
Harris-Foulkes estimate = -25.40918659 Ry
estimated scf accuracy < 0.00000003 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.47489904 Ry
hartree contribution = 0.61188748 Ry
xc contribution = -6.75098750 Ry
ewald contribution = -30.74479833 Ry
smearing contrib. (-TS) = -0.00018727 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000588 0.00000000 -0.02163831
atom 2 type 1 force = -0.00000588 0.00000000 0.02163831
Total force = 0.030601 Total SCF correction = 0.000087
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 468.67
0.00307602 0.00000000 0.00000015 452.50 0.00 0.02
0.00000000 0.00307606 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 = -24.7348277130 Ry
enthalpy new = -24.7429165447 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.1045561207 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 193.57890 a.u.^3 ( 28.68543 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.548165659 0.000000000 0.719738529
-0.274081646 0.474716732 0.719737829
-0.274081646 -0.474716732 0.719737829
ATOMIC_POSITIONS (crystal)
As 0.255200868 0.255198253 0.255198253
As -0.255200868 -0.255198253 -0.255198253
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) = ( -0.1520226 -0.2633149 0.2894573), wk = 0.1250000
k( 3) = ( 0.3040448 0.5266298 -0.0578918), wk = 0.1250000
k( 4) = ( 0.1520223 0.2633149 0.0578913), wk = 0.1250000
k( 5) = ( -0.3040451 0.0000000 0.4052404), wk = 0.0625000
k( 6) = ( 0.1520223 0.7899448 0.0578913), wk = 0.1250000
k( 7) = ( -0.0000001 0.5266298 0.1736743), wk = 0.1250000
k( 8) = ( 0.6080898 0.0000000 -0.2894578), wk = 0.0625000
k( 9) = ( 0.4560673 -0.2633149 -0.1736748), wk = 0.1250000
k( 10) = ( 0.3040448 0.0000000 -0.0578918), wk = 0.0625000
k( 11) = ( 0.3040445 0.0000000 0.2894568), wk = 0.0625000
k( 12) = ( 0.1520220 -0.2633149 0.4052399), wk = 0.1250000
k( 13) = ( 0.6080895 0.5266298 0.0578908), wk = 0.1250000
k( 14) = ( 0.4560670 0.2633149 0.1736738), wk = 0.1250000
k( 15) = ( -0.0000004 0.0000000 0.5210229), wk = 0.0625000
k( 16) = ( 0.4560670 0.7899448 0.1736738), wk = 0.1250000
k( 17) = ( 0.3040445 0.5266298 0.2894568), wk = 0.1250000
k( 18) = ( 0.9121345 0.0000000 -0.1736753), wk = 0.0625000
k( 19) = ( 0.7601120 -0.2633149 -0.0578923), wk = 0.1250000
k( 20) = ( 0.6080895 0.0000000 0.0578908), wk = 0.0625000
extrapolated charge 9.87373, renormalised to 10.00000
total cpu time spent up to now is 10.81 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 11.51 secs
total energy = -25.40610125 Ry
Harris-Foulkes estimate = -25.30985118 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 11.80 secs
total energy = -25.40616831 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 12.11 secs
total energy = -25.40617210 Ry
Harris-Foulkes estimate = -25.40617240 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 12.45 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1737 ( 531 PWs) bands (ev):
-4.9131 8.5482 10.1082 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 11.6663 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 7.3226 7.4859 8.7958 15.6223 18.3679 19.0239
19.3355
k = 0.1520 0.7899 0.0579 ( 510 PWs) bands (ev):
-0.1044 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 12.5007 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 8.8914 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 18.6854
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 17.1387 20.2976
21.9266
k = 0.3040 0.5266 0.2895 ( 510 PWs) bands (ev):
-0.9594 3.3544 4.3050 6.8444 8.1724 15.3112 20.2503 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 21.7416
22.1901
k = 0.6081 0.0000 0.0579 ( 520 PWs) bands (ev):
-1.4768 0.1253 9.4319 9.5834 10.8961 14.4209 16.3637 17.9859
23.4355
the Fermi energy is 12.6018 ev
! total energy = -25.40617262 Ry
Harris-Foulkes estimate = -25.40617263 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.67347069 Ry
hartree contribution = 0.58939383 Ry
xc contribution = -6.76886420 Ry
ewald contribution = -30.90027764 Ry
smearing contrib. (-TS) = 0.00010470 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000556 0.00000000 -0.02062137
atom 2 type 1 force = -0.00000556 0.00000000 0.02062137
Total force = 0.029163 Total SCF correction = 0.000046
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 465.90
0.00296046 0.00000000 0.00000004 435.50 0.00 0.01
0.00000000 0.00296045 0.00000000 0.00 435.50 0.00
0.00000004 0.00000000 0.00358056 0.01 0.00 526.72
number of scf cycles = 5
number of bfgs steps = 4
enthalpy old = -24.7429165447 Ry
enthalpy new = -24.7482112117 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.3133647246 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 186.28754 a.u.^3 ( 27.60497 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.539792218 0.000000000 0.714317794
-0.269882456 0.467454036 0.714308763
-0.269882456 -0.467454036 0.714308763
ATOMIC_POSITIONS (crystal)
As 0.240962624 0.240954122 0.240954122
As -0.240962624 -0.240954122 -0.240954122
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000020 0.0000000 0.1749936), wk = 0.0625000
k( 2) = ( -0.1543862 -0.2674060 0.2916580), wk = 0.1250000
k( 3) = ( 0.3087666 0.5348119 -0.0583351), wk = 0.1250000
k( 4) = ( 0.1543823 0.2674060 0.0583292), wk = 0.1250000
k( 5) = ( -0.3087705 0.0000000 0.4083224), wk = 0.0625000
k( 6) = ( 0.1543823 0.8022179 0.0583292), wk = 0.1250000
k( 7) = ( -0.0000020 0.5348119 0.1749936), wk = 0.1250000
k( 8) = ( 0.6175352 0.0000000 -0.2916639), wk = 0.0625000
k( 9) = ( 0.4631509 -0.2674060 -0.1749995), wk = 0.1250000
k( 10) = ( 0.3087666 0.0000000 -0.0583351), wk = 0.0625000
k( 11) = ( 0.3087627 0.0000000 0.2916521), wk = 0.0625000
k( 12) = ( 0.1543784 -0.2674060 0.4083165), wk = 0.1250000
k( 13) = ( 0.6175313 0.5348119 0.0583233), wk = 0.1250000
k( 14) = ( 0.4631470 0.2674060 0.1749877), wk = 0.1250000
k( 15) = ( -0.0000059 0.0000000 0.5249808), wk = 0.0625000
k( 16) = ( 0.4631470 0.8022179 0.1749877), wk = 0.1250000
k( 17) = ( 0.3087627 0.5348119 0.2916521), wk = 0.1250000
k( 18) = ( 0.9262999 0.0000000 -0.1750054), wk = 0.0625000
k( 19) = ( 0.7719156 -0.2674060 -0.0583410), wk = 0.1250000
k( 20) = ( 0.6175313 0.0000000 0.0583233), wk = 0.0625000
extrapolated charge 9.60861, renormalised to 10.00000
total cpu time spent up to now is 12.74 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 8.1
total cpu time spent up to now is 13.54 secs
total energy = -25.37631595 Ry
Harris-Foulkes estimate = -25.07361112 Ry
estimated scf accuracy < 0.00266100 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 13.87 secs
total energy = -25.37665767 Ry
Harris-Foulkes estimate = -25.37670535 Ry
estimated scf accuracy < 0.00021656 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 14.19 secs
total energy = -25.37667060 Ry
Harris-Foulkes estimate = -25.37667134 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 14.54 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1750 ( 531 PWs) bands (ev):
-4.7035 9.3082 10.7074 10.7080 13.9205 17.4901 17.4904 17.9517
19.3925
k =-0.1544-0.2674 0.2917 ( 522 PWs) bands (ev):
-3.2133 3.9378 9.3327 11.9765 13.5544 14.0447 16.0038 19.6806
20.4289
k = 0.3088 0.5348-0.0583 ( 520 PWs) bands (ev):
-1.1553 0.5222 9.8989 10.0596 11.6142 15.2082 17.1743 18.8485
24.1612
k = 0.1544 0.2674 0.0583 ( 525 PWs) bands (ev):
-4.0209 6.0564 9.4147 10.9821 13.0218 17.2058 18.1977 18.7640
19.7819
k =-0.3088 0.0000 0.4083 ( 519 PWs) bands (ev):
-2.4294 5.2437 7.6783 7.9805 9.5080 16.0586 19.2244 20.0643
20.4917
k = 0.1544 0.8022 0.0583 ( 510 PWs) bands (ev):
0.2527 1.6295 4.9827 6.9360 12.2462 16.3694 18.1051 22.7436
23.1256
k = 0.0000 0.5348 0.1750 ( 521 PWs) bands (ev):
-1.8443 2.3849 7.1545 9.0818 13.1114 15.9170 18.9059 19.5794
20.8486
k = 0.6175 0.0000-0.2917 ( 510 PWs) bands (ev):
-0.5896 3.6385 4.9412 7.3055 8.7563 15.7118 21.2071 22.1759
25.0545
k = 0.4632-0.2674-0.1750 ( 521 PWs) bands (ev):
-1.8443 2.3849 7.1542 9.0821 13.1115 15.9173 18.9062 19.5800
20.8482
k = 0.3088 0.0000-0.0583 ( 525 PWs) bands (ev):
-4.0209 6.0559 9.4152 10.9822 13.0220 17.2062 18.1976 18.7640
19.7818
k = 0.3088 0.0000 0.2917 ( 522 PWs) bands (ev):
-3.2134 3.9374 9.3329 11.9769 13.5546 14.0451 16.0044 19.6808
20.4292
k = 0.1544-0.2674 0.4083 ( 519 PWs) bands (ev):
-2.4295 5.2438 7.6784 7.9801 9.5081 16.0589 19.2247 20.0647
20.4920
k = 0.6175 0.5348 0.0583 ( 510 PWs) bands (ev):
0.2526 1.6294 4.9826 6.9362 12.2464 16.3697 18.1049 22.7437
23.1255
k = 0.4631 0.2674 0.1750 ( 521 PWs) bands (ev):
-1.8444 2.3846 7.1547 9.0821 13.1116 15.9176 18.9063 19.5802
20.8488
k = 0.0000 0.0000 0.5250 ( 522 PWs) bands (ev):
-2.3028 2.7724 10.8842 10.8847 13.2739 13.2740 13.8735 15.6145
24.0208
k = 0.4631 0.8022 0.1750 ( 520 PWs) bands (ev):
-0.1803 1.6226 5.5671 9.0351 10.7153 15.9041 18.0914 21.3008
22.5066
k = 0.3088 0.5348 0.2917 ( 510 PWs) bands (ev):
-0.5897 3.6389 4.9411 7.3051 8.7563 15.7121 21.2071 22.1759
25.0543
k = 0.9263 0.0000-0.1750 ( 520 PWs) bands (ev):
-0.1804 1.6227 5.5668 9.0354 10.7156 15.9042 18.0916 21.3004
22.5059
k = 0.7719-0.2674-0.0583 ( 510 PWs) bands (ev):
0.2525 1.6293 4.9828 6.9363 12.2465 16.3699 18.1050 22.7439
23.1257
k = 0.6175 0.0000 0.0583 ( 520 PWs) bands (ev):
-1.1555 0.5219 9.8993 10.0598 11.6147 15.2085 17.1749 18.8490
24.1606
the Fermi energy is 13.6118 ev
! total energy = -25.37667260 Ry
Harris-Foulkes estimate = -25.37667260 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 12.16550138 Ry
hartree contribution = 0.56577462 Ry
xc contribution = -6.83575632 Ry
ewald contribution = -31.27221946 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 0.04850243
atom 2 type 1 force = 0.00001088 0.00000000 -0.04850243
Total force = 0.068593 Total SCF correction = 0.000080
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 590.11
0.00385013 0.00000000 -0.00000003 566.37 0.00 0.00
0.00000000 0.00385030 0.00000000 0.00 566.40 0.00
-0.00000003 0.00000000 0.00433405 0.00 0.00 637.56
number of scf cycles = 6
number of bfgs steps = 5
enthalpy old = -24.7482112117 Ry
enthalpy new = -24.7434940024 Ry
CASE: enthalpy_new > enthalpy_old
new trust radius = 0.1376703496 bohr
new conv_thr = 0.0000001000 Ry
new unit-cell volume = 190.33309 a.u.^3 ( 28.20445 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.544463489 0.000000000 0.717341846
-0.272225048 0.471505658 0.717337463
-0.272225048 -0.471505658 0.717337463
ATOMIC_POSITIONS (crystal)
As 0.248905679 0.248900461 0.248900461
As -0.248905679 -0.248900461 -0.248900461
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000009 0.0000000 0.1742551), wk = 0.0625000
k( 2) = ( -0.1530587 -0.2651082 0.2904262), wk = 0.1250000
k( 3) = ( 0.3061146 0.5302163 -0.0580870), wk = 0.1250000
k( 4) = ( 0.1530568 0.2651082 0.0580841), wk = 0.1250000
k( 5) = ( -0.3061164 0.0000000 0.4065972), wk = 0.0625000
k( 6) = ( 0.1530568 0.7953245 0.0580841), wk = 0.1250000
k( 7) = ( -0.0000009 0.5302163 0.1742551), wk = 0.1250000
k( 8) = ( 0.6122301 0.0000000 -0.2904291), wk = 0.0625000
k( 9) = ( 0.4591723 -0.2651082 -0.1742580), wk = 0.1250000
k( 10) = ( 0.3061146 0.0000000 -0.0580870), wk = 0.0625000
k( 11) = ( 0.3061127 0.0000000 0.2904233), wk = 0.0625000
k( 12) = ( 0.1530549 -0.2651082 0.4065944), wk = 0.1250000
k( 13) = ( 0.6122282 0.5302163 0.0580812), wk = 0.1250000
k( 14) = ( 0.4591704 0.2651082 0.1742523), wk = 0.1250000
k( 15) = ( -0.0000028 0.0000000 0.5227654), wk = 0.0625000
k( 16) = ( 0.4591704 0.7953245 0.1742523), wk = 0.1250000
k( 17) = ( 0.3061127 0.5302163 0.2904233), wk = 0.1250000
k( 18) = ( 0.9183437 0.0000000 -0.1742609), wk = 0.0625000
k( 19) = ( 0.7652859 -0.2651082 -0.0580898), wk = 0.1250000
k( 20) = ( 0.6122282 0.0000000 0.0580812), wk = 0.0625000
extrapolated charge 10.21254, renormalised to 10.00000
total cpu time spent up to now is 14.83 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 7.2
total cpu time spent up to now is 15.57 secs
total energy = -25.39728917 Ry
Harris-Foulkes estimate = -25.56217183 Ry
estimated scf accuracy < 0.00076512 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 15.90 secs
total energy = -25.39739777 Ry
Harris-Foulkes estimate = -25.39741293 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 16.20 secs
total energy = -25.39740093 Ry
Harris-Foulkes estimate = -25.39740116 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 16.56 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1743 ( 531 PWs) bands (ev):
-4.7999 8.8469 10.4121 10.4124 13.3532 17.1790 17.1791 17.8315
18.8744
k =-0.1531-0.2651 0.2904 ( 522 PWs) bands (ev):
-3.3263 3.6339 9.0728 12.2919 12.5000 13.6085 15.4696 19.4034
19.8204
k = 0.3061 0.5302-0.0581 ( 520 PWs) bands (ev):
-1.3007 0.3051 9.7175 9.8068 11.1670 14.6727 16.7673 18.3084
23.7463
k = 0.1531 0.2651 0.0581 ( 525 PWs) bands (ev):
-4.1330 5.7390 9.1630 10.5820 12.6833 16.6305 18.2148 18.2586
18.8779
k =-0.3061 0.0000 0.4066 ( 519 PWs) bands (ev):
-2.5438 4.8540 7.6177 7.7314 8.9576 15.9133 18.7540 19.4362
19.7913
k = 0.1531 0.7953 0.0581 ( 510 PWs) bands (ev):
0.1111 1.3659 4.7823 6.6700 11.8616 15.8639 17.7870 22.1703
22.7479
k = 0.0000 0.5302 0.1743 ( 521 PWs) bands (ev):
-1.9914 2.1374 7.0212 8.6704 12.8291 15.3345 18.5908 19.1082
20.2437
k = 0.6122 0.0000-0.2904 ( 510 PWs) bands (ev):
-0.7682 3.7499 4.3106 7.0769 8.3909 15.5685 20.6365 21.3937
24.3713
k = 0.4592-0.2651-0.1743 ( 521 PWs) bands (ev):
-1.9915 2.1375 7.0209 8.6705 12.8292 15.3347 18.5909 19.1086
20.2436
k = 0.3061 0.0000-0.0581 ( 525 PWs) bands (ev):
-4.1330 5.7387 9.1633 10.5822 12.6833 16.6307 18.2146 18.2587
18.8781
k = 0.3061 0.0000 0.2904 ( 522 PWs) bands (ev):
-3.3263 3.6337 9.0729 12.2923 12.5001 13.6089 15.4700 19.4035
19.8204
k = 0.1531-0.2651 0.4066 ( 519 PWs) bands (ev):
-2.5439 4.8540 7.6178 7.7311 8.9577 15.9136 18.7542 19.4362
19.7917
k = 0.6122 0.5302 0.0581 ( 510 PWs) bands (ev):
0.1111 1.3658 4.7822 6.6701 11.8617 15.8640 17.7868 22.1705
22.7479
k = 0.4592 0.2651 0.1743 ( 521 PWs) bands (ev):
-1.9915 2.1373 7.0212 8.6706 12.8292 15.3347 18.5911 19.1086
20.2440
k = 0.0000 0.0000 0.5228 ( 522 PWs) bands (ev):
-2.3798 2.4407 10.6563 10.6566 12.8163 12.8164 13.5405 14.9357
23.5737
k = 0.4592 0.7953 0.1743 ( 520 PWs) bands (ev):
-0.1334 1.1217 5.4083 8.8017 10.2861 15.4093 17.6142 20.7167
22.3699
k = 0.3061 0.5302 0.2904 ( 510 PWs) bands (ev):
-0.7682 3.7500 4.3106 7.0766 8.3908 15.5687 20.6365 21.3936
24.3714
k = 0.9183 0.0000-0.1743 ( 520 PWs) bands (ev):
-0.1335 1.1217 5.4082 8.8019 10.2864 15.4093 17.6143 20.7163
22.3694
k = 0.7653-0.2651-0.0581 ( 510 PWs) bands (ev):
0.1110 1.3658 4.7824 6.6702 11.8617 15.8643 17.7869 22.1704
22.7482
k = 0.6122 0.0000 0.0581 ( 520 PWs) bands (ev):
-1.3008 0.3049 9.7178 9.8069 11.1673 14.6729 16.7678 18.3086
23.7459
the Fermi energy is 12.8840 ev
! total energy = -25.39740168 Ry
Harris-Foulkes estimate = -25.39740168 Ry
estimated scf accuracy < 0.00000002 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.91269143 Ry
hartree contribution = 0.56925844 Ry
xc contribution = -6.79513607 Ry
ewald contribution = -31.08428953 Ry
smearing contrib. (-TS) = 0.00007405 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000593 0.00000000 0.00492980
atom 2 type 1 force = 0.00000593 0.00000000 -0.00492980
Total force = 0.006972 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 0.00381335 -0.01 0.00 560.96
number of scf cycles = 7
number of bfgs steps = 5
enthalpy old = -24.7482112117 Ry
enthalpy new = -24.7504725342 Ry
CASE: enthalpy_new < enthalpy_old
uphill step: resetting bfgs history
new trust radius = 0.0278199820 bohr
new conv_thr = 0.0000000493 Ry
new unit-cell volume = 190.96388 a.u.^3 ( 28.29793 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.543225951 0.000000000 0.722999264
-0.271607763 0.470434504 0.722995962
-0.271607763 -0.470434504 0.722995962
ATOMIC_POSITIONS (crystal)
As 0.249231409 0.249227754 0.249227754
As -0.249231409 -0.249227754 -0.249227754
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000007 0.0000000 0.1728914), wk = 0.0625000
k( 2) = ( -0.1534067 -0.2657118 0.2881531), wk = 0.1250000
k( 3) = ( 0.3068113 0.5314236 -0.0576320), wk = 0.1250000
k( 4) = ( 0.1534053 0.2657118 0.0576297), wk = 0.1250000
k( 5) = ( -0.3068127 0.0000000 0.4034148), wk = 0.0625000
k( 6) = ( 0.1534053 0.7971354 0.0576297), wk = 0.1250000
k( 7) = ( -0.0000007 0.5314236 0.1728914), wk = 0.1250000
k( 8) = ( 0.6136233 0.0000000 -0.2881553), wk = 0.0625000
k( 9) = ( 0.4602173 -0.2657118 -0.1728936), wk = 0.1250000
k( 10) = ( 0.3068113 0.0000000 -0.0576320), wk = 0.0625000
k( 11) = ( 0.3068099 0.0000000 0.2881509), wk = 0.0625000
k( 12) = ( 0.1534039 -0.2657118 0.4034126), wk = 0.1250000
k( 13) = ( 0.6136219 0.5314236 0.0576275), wk = 0.1250000
k( 14) = ( 0.4602159 0.2657118 0.1728892), wk = 0.1250000
k( 15) = ( -0.0000021 0.0000000 0.5186743), wk = 0.0625000
k( 16) = ( 0.4602159 0.7971354 0.1728892), wk = 0.1250000
k( 17) = ( 0.3068099 0.5314236 0.2881509), wk = 0.1250000
k( 18) = ( 0.9204339 0.0000000 -0.1728959), wk = 0.0625000
k( 19) = ( 0.7670279 -0.2657118 -0.0576342), wk = 0.1250000
k( 20) = ( 0.6136219 0.0000000 0.0576275), wk = 0.0625000
extrapolated charge 10.03303, renormalised to 10.00000
total cpu time spent up to now is 16.85 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.5
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 17.68 secs
total energy = -25.40032698 Ry
Harris-Foulkes estimate = -25.42581429 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 18.06 secs
total energy = -25.40032917 Ry
Harris-Foulkes estimate = -25.40032939 Ry
estimated scf accuracy < 0.00000073 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 18.35 secs
total energy = -25.40032916 Ry
Harris-Foulkes estimate = -25.40032919 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 18.65 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1729 ( 531 PWs) bands (ev):
-4.8263 8.6869 10.4245 10.4248 13.3020 17.1161 17.1161 17.8163
18.8704
k =-0.1534-0.2657 0.2882 ( 522 PWs) bands (ev):
-3.3572 3.6195 8.9134 12.2855 12.4384 13.5875 15.4278 19.4244
19.6494
k = 0.3068 0.5314-0.0576 ( 520 PWs) bands (ev):
-1.3102 0.2723 9.6651 9.6993 11.1418 14.5872 16.6768 18.0802
23.4487
k = 0.1534 0.2657 0.0576 ( 525 PWs) bands (ev):
-4.1516 5.7116 9.1663 10.4932 12.5877 16.5185 18.0406 18.1330
18.7777
k =-0.3068 0.0000 0.4034 ( 519 PWs) bands (ev):
-2.5874 4.7407 7.5957 7.7594 8.9014 15.8563 18.7383 19.4466
19.8115
k = 0.1534 0.7971 0.0576 ( 510 PWs) bands (ev):
0.0613 1.3519 4.7647 6.5676 11.7828 15.8513 17.7805 22.0438
22.7021
k = 0.0000 0.5314 0.1729 ( 521 PWs) bands (ev):
-2.0081 2.1184 6.9761 8.5932 12.7050 15.1770 18.5039 19.0860
20.1842
k = 0.6136 0.0000-0.2882 ( 510 PWs) bands (ev):
-0.7972 3.6854 4.2511 7.0981 8.3274 15.4486 20.5328 21.3279
24.2801
k = 0.4602-0.2657-0.1729 ( 521 PWs) bands (ev):
-2.0082 2.1185 6.9759 8.5933 12.7052 15.1772 18.5041 19.0865
20.1841
k = 0.3068 0.0000-0.0576 ( 525 PWs) bands (ev):
-4.1516 5.7114 9.1666 10.4933 12.5877 16.5187 18.0404 18.1331
18.7780
k = 0.3068 0.0000 0.2882 ( 522 PWs) bands (ev):
-3.3573 3.6192 8.9135 12.2857 12.4385 13.5878 15.4282 19.4246
19.6494
k = 0.1534-0.2657 0.4034 ( 519 PWs) bands (ev):
-2.5873 4.7407 7.5958 7.7591 8.9015 15.8565 18.7384 19.4466
19.8119
k = 0.6136 0.5314 0.0576 ( 510 PWs) bands (ev):
0.0614 1.3518 4.7647 6.5677 11.7829 15.8513 17.7803 22.0440
22.7021
k = 0.4602 0.2657 0.1729 ( 521 PWs) bands (ev):
-2.0082 2.1183 6.9761 8.5934 12.7052 15.1772 18.5042 19.0865
20.1845
k = 0.0000 0.0000 0.5187 ( 522 PWs) bands (ev):
-2.4429 2.3090 10.6867 10.6869 12.8216 12.8217 13.5933 14.9792
23.4561
k = 0.4602 0.7971 0.1729 ( 520 PWs) bands (ev):
-0.2100 1.0328 5.4029 8.8160 10.2997 15.4118 17.6664 20.7192
22.1995
k = 0.3068 0.5314 0.2882 ( 510 PWs) bands (ev):
-0.7971 3.6855 4.2511 7.0978 8.3274 15.4488 20.5328 21.3278
24.2802
k = 0.9204 0.0000-0.1729 ( 520 PWs) bands (ev):
-0.2100 1.0328 5.4028 8.8162 10.3000 15.4118 17.6666 20.7187
22.1990
k = 0.7670-0.2657-0.0576 ( 510 PWs) bands (ev):
0.0613 1.3517 4.7648 6.5678 11.7829 15.8517 17.7804 22.0438
22.7024
k = 0.6136 0.0000 0.0576 ( 520 PWs) bands (ev):
-1.3103 0.2721 9.6651 9.6995 11.1422 14.5874 16.6772 18.0804
23.4483
the Fermi energy is 12.8780 ev
! total energy = -25.40032917 Ry
Harris-Foulkes estimate = -25.40032917 Ry
estimated scf accuracy < 1.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86301573 Ry
hartree contribution = 0.57406308 Ry
xc contribution = -6.79033534 Ry
ewald contribution = -31.04709418 Ry
smearing contrib. (-TS) = 0.00002155 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00000403 0.00000000 0.00337483
atom 2 type 1 force = 0.00000403 0.00000000 -0.00337483
Total force = 0.004773 Total SCF correction = 0.000001
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.35
0.00323118 0.00000000 -0.00000002 475.32 0.00 0.00
0.00000000 0.00323143 0.00000000 0.00 475.36 0.00
-0.00000002 0.00000000 0.00372100 0.00 0.00 547.38
number of scf cycles = 8
number of bfgs steps = 6
enthalpy old = -24.7504725342 Ry
enthalpy new = -24.7512560197 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0830025670 bohr
new conv_thr = 0.0000000337 Ry
new unit-cell volume = 191.23721 a.u.^3 ( 28.33843 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.537858666 0.000000000 0.738541982
-0.268926622 0.465793382 0.738540417
-0.268926622 -0.465793382 0.738540417
ATOMIC_POSITIONS (crystal)
As 0.250058505 0.250058774 0.250058774
As -0.250058505 -0.250058774 -0.250058774
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000003 0.0000000 0.1692526), wk = 0.0625000
k( 2) = ( -0.1549364 -0.2683593 0.2820881), wk = 0.1250000
k( 3) = ( 0.3098719 0.5367187 -0.0564183), wk = 0.1250000
k( 4) = ( 0.1549358 0.2683593 0.0564172), wk = 0.1250000
k( 5) = ( -0.3098726 0.0000000 0.3949236), wk = 0.0625000
k( 6) = ( 0.1549358 0.8050780 0.0564172), wk = 0.1250000
k( 7) = ( -0.0000003 0.5367187 0.1692526), wk = 0.1250000
k( 8) = ( 0.6197441 0.0000000 -0.2820892), wk = 0.0625000
k( 9) = ( 0.4648080 -0.2683593 -0.1692538), wk = 0.1250000
k( 10) = ( 0.3098719 0.0000000 -0.0564183), wk = 0.0625000
k( 11) = ( 0.3098712 0.0000000 0.2820870), wk = 0.0625000
k( 12) = ( 0.1549351 -0.2683593 0.3949224), wk = 0.1250000
k( 13) = ( 0.6197435 0.5367187 0.0564160), wk = 0.1250000
k( 14) = ( 0.4648074 0.2683593 0.1692515), wk = 0.1250000
k( 15) = ( -0.0000010 0.0000000 0.5077579), wk = 0.0625000
k( 16) = ( 0.4648074 0.8050780 0.1692515), wk = 0.1250000
k( 17) = ( 0.3098712 0.5367187 0.2820870), wk = 0.1250000
k( 18) = ( 0.9296157 0.0000000 -0.1692549), wk = 0.0625000
k( 19) = ( 0.7746796 -0.2683593 -0.0564194), wk = 0.1250000
k( 20) = ( 0.6197435 0.0000000 0.0564160), wk = 0.0625000
extrapolated charge 10.01429, renormalised to 10.00000
total cpu time spent up to now is 18.94 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.3
total cpu time spent up to now is 19.56 secs
total energy = -25.40272022 Ry
Harris-Foulkes estimate = -25.41372984 Ry
estimated scf accuracy < 0.00001576 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 19.85 secs
total energy = -25.40272095 Ry
Harris-Foulkes estimate = -25.40272088 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 20.14 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1693 ( 531 PWs) bands (ev):
-4.8518 8.3441 10.6068 10.6069 13.3690 17.1048 17.1049 17.9703
19.0109
k =-0.1549-0.2684 0.2821 ( 522 PWs) bands (ev):
-3.3860 3.6907 8.5616 12.3963 12.4239 13.6906 15.4968 19.3290
19.6745
k = 0.3099 0.5367-0.0564 ( 520 PWs) bands (ev):
-1.2593 0.2674 9.3664 9.7719 11.2086 14.4955 16.6019 17.5803
22.7415
k = 0.1549 0.2684 0.0564 ( 525 PWs) bands (ev):
-4.1491 5.7755 9.3058 10.3364 12.4506 16.3494 17.6569 17.9445
18.6963
k =-0.3099 0.0000 0.3949 ( 519 PWs) bands (ev):
-2.6472 4.5260 7.6418 7.9590 8.8822 15.8171 18.8774 19.6852
20.0962
k = 0.1549 0.8051 0.0564 ( 510 PWs) bands (ev):
0.0106 1.4131 4.7983 6.3673 11.6910 15.9781 17.9261 21.8408
22.7861
k = 0.0000 0.5367 0.1693 ( 521 PWs) bands (ev):
-1.9830 2.1745 6.9450 8.4856 12.4600 14.8714 18.4334 19.2112
20.2205
k = 0.6197 0.0000-0.2821 ( 510 PWs) bands (ev):
-0.7924 3.6125 4.1660 7.2709 8.2542 15.2311 20.4075 21.3319
24.1981
k = 0.4648-0.2684-0.1693 ( 521 PWs) bands (ev):
-1.9830 2.1746 6.9449 8.4857 12.4600 14.8715 18.4335 19.2114
20.2204
k = 0.3099 0.0000-0.0564 ( 525 PWs) bands (ev):
-4.1491 5.7754 9.3059 10.3364 12.4506 16.3494 17.6569 17.9445
18.6964
k = 0.3099 0.0000 0.2821 ( 522 PWs) bands (ev):
-3.3861 3.6906 8.5616 12.3964 12.4239 13.6907 15.4970 19.3290
19.6745
k = 0.1549-0.2684 0.3949 ( 519 PWs) bands (ev):
-2.6472 4.5259 7.6418 7.9589 8.8822 15.8172 18.8774 19.6852
20.0963
k = 0.6197 0.5367 0.0564 ( 510 PWs) bands (ev):
0.0106 1.4131 4.7983 6.3674 11.6911 15.9781 17.9259 21.8408
22.7861
k = 0.4648 0.2684 0.1693 ( 521 PWs) bands (ev):
-1.9830 2.1745 6.9450 8.4857 12.4600 14.8715 18.4336 19.2114
20.2206
k = 0.0000 0.0000 0.5078 ( 522 PWs) bands (ev):
-2.5627 2.0214 10.9145 10.9146 12.9885 12.9885 13.9407 15.3044
23.3012
k = 0.4648 0.8051 0.1693 ( 520 PWs) bands (ev):
-0.3546 0.8721 5.4826 8.9798 10.4852 15.5847 18.0278 20.8607
21.9393
k = 0.3099 0.5367 0.2821 ( 510 PWs) bands (ev):
-0.7923 3.6126 4.1660 7.2708 8.2542 15.2312 20.4075 21.3318
24.1981
k = 0.9296 0.0000-0.1693 ( 520 PWs) bands (ev):
-0.3547 0.8721 5.4826 8.9799 10.4853 15.5847 18.0278 20.8605
21.9391
k = 0.7747-0.2684-0.0564 ( 510 PWs) bands (ev):
0.0106 1.4130 4.7984 6.3674 11.6911 15.9782 17.9260 21.8408
22.7862
k = 0.6197 0.0000 0.0564 ( 520 PWs) bands (ev):
-1.2593 0.2674 9.3664 9.7721 11.2088 14.4956 16.6021 17.5804
22.7414
the Fermi energy is 13.0458 ev
! total energy = -25.40272100 Ry
Harris-Foulkes estimate = -25.40272100 Ry
estimated scf accuracy < 4.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.83364552 Ry
hartree contribution = 0.57852936 Ry
xc contribution = -6.78909312 Ry
ewald contribution = -31.02582087 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 -0.00021484
atom 2 type 1 force = -0.00000021 0.00000000 0.00021484
Total force = 0.000304 Total SCF correction = 0.000002
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 494.02
0.00328665 0.00000000 -0.00000002 483.48 0.00 0.00
0.00000000 0.00328675 0.00000000 0.00 483.50 0.00
-0.00000002 0.00000000 0.00350145 0.00 0.00 515.08
number of scf cycles = 9
number of bfgs steps = 7
enthalpy old = -24.7512560197 Ry
enthalpy new = -24.7527188223 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0590534404 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 190.82340 a.u.^3 ( 28.27711 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.533458420 0.000000000 0.749140940
-0.266728904 0.461987088 0.749141090
-0.266728904 -0.461987088 0.749141090
ATOMIC_POSITIONS (crystal)
As 0.250490732 0.250493089 0.250493089
As -0.250490732 -0.250493089 -0.250493089
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.0000000 0.0000000 0.1668578), wk = 0.0625000
k( 2) = ( -0.1562134 -0.2705703 0.2780963), wk = 0.1250000
k( 3) = ( 0.3124268 0.5411407 -0.0556193), wk = 0.1250000
k( 4) = ( 0.1562134 0.2705703 0.0556192), wk = 0.1250000
k( 5) = ( -0.3124268 0.0000000 0.3893349), wk = 0.0625000
k( 6) = ( 0.1562134 0.8117110 0.0556192), wk = 0.1250000
k( 7) = ( 0.0000000 0.5411407 0.1668578), wk = 0.1250000
k( 8) = ( 0.6248536 0.0000000 -0.2780964), wk = 0.0625000
k( 9) = ( 0.4686402 -0.2705703 -0.1668579), wk = 0.1250000
k( 10) = ( 0.3124268 0.0000000 -0.0556193), wk = 0.0625000
k( 11) = ( 0.3124269 0.0000000 0.2780962), wk = 0.0625000
k( 12) = ( 0.1562135 -0.2705703 0.3893347), wk = 0.1250000
k( 13) = ( 0.6248537 0.5411407 0.0556191), wk = 0.1250000
k( 14) = ( 0.4686403 0.2705703 0.1668576), wk = 0.1250000
k( 15) = ( 0.0000001 0.0000000 0.5005733), wk = 0.0625000
k( 16) = ( 0.4686403 0.8117110 0.1668576), wk = 0.1250000
k( 17) = ( 0.3124269 0.5411407 0.2780962), wk = 0.1250000
k( 18) = ( 0.9372805 0.0000000 -0.1668580), wk = 0.0625000
k( 19) = ( 0.7810671 -0.2705703 -0.0556195), wk = 0.1250000
k( 20) = ( 0.6248537 0.0000000 0.0556191), wk = 0.0625000
extrapolated charge 9.97832, renormalised to 10.00000
total cpu time spent up to now is 20.43 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.81E-08, avg # of iterations = 1.0
total cpu time spent up to now is 21.32 secs
total energy = -25.40155894 Ry
Harris-Foulkes estimate = -25.38484580 Ry
estimated scf accuracy < 0.00000583 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 21.65 secs
total energy = -25.40155976 Ry
Harris-Foulkes estimate = -25.40155983 Ry
estimated scf accuracy < 0.00000079 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.86E-09, avg # of iterations = 1.0
total cpu time spent up to now is 21.95 secs
total energy = -25.40155980 Ry
Harris-Foulkes estimate = -25.40155980 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-10, avg # of iterations = 3.0
total cpu time spent up to now is 22.34 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1669 ( 531 PWs) bands (ev):
-4.8486 8.1354 10.7968 10.7968 13.5033 17.1691 17.1691 18.1556
18.8626
k =-0.1562-0.2706 0.2781 ( 522 PWs) bands (ev):
-3.3809 3.7823 8.3658 12.4599 12.5511 13.8298 15.6070 19.1725
19.9397
k = 0.3124 0.5411-0.0556 ( 520 PWs) bands (ev):
-1.1912 0.3020 9.2056 9.8762 11.3077 14.4973 16.6238 17.2909
22.3150
k = 0.1562 0.2706 0.0556 ( 525 PWs) bands (ev):
-4.1240 5.8790 9.4590 10.2510 12.4142 16.2604 17.4406 17.8872
18.7250
k =-0.3124 0.0000 0.3893 ( 519 PWs) bands (ev):
-2.6613 4.4126 7.7191 8.1489 8.9380 15.8459 19.0469 19.9315
20.3735
k = 0.1562 0.8117 0.0556 ( 510 PWs) bands (ev):
0.0139 1.4968 4.8578 6.2702 11.6757 16.1213 18.1061 21.7389
22.7377
k = 0.0000 0.5411 0.1669 ( 521 PWs) bands (ev):
-1.9350 2.2601 6.9641 8.4605 12.3205 14.7185 18.4641 19.3670
20.3293
k = 0.6249 0.0000-0.2781 ( 510 PWs) bands (ev):
-0.7519 3.6040 4.1453 7.4392 8.2448 15.1437 20.3793 21.3950
24.1663
k = 0.4686-0.2706-0.1669 ( 521 PWs) bands (ev):
-1.9350 2.2601 6.9641 8.4605 12.3205 14.7185 18.4642 19.3671
20.3294
k = 0.3124 0.0000-0.0556 ( 525 PWs) bands (ev):
-4.1240 5.8789 9.4590 10.2510 12.4141 16.2604 17.4406 17.8872
18.7250
k = 0.3124 0.0000 0.2781 ( 522 PWs) bands (ev):
-3.3809 3.7823 8.3658 12.4600 12.5511 13.8299 15.6071 19.1725
19.9397
k = 0.1562-0.2706 0.3893 ( 519 PWs) bands (ev):
-2.6613 4.4126 7.7192 8.1489 8.9380 15.8459 19.0469 19.9314
20.3736
k = 0.6249 0.5411 0.0556 ( 510 PWs) bands (ev):
0.0139 1.4968 4.8577 6.2702 11.6757 16.1213 18.1060 21.7389
22.7377
k = 0.4686 0.2706 0.1669 ( 521 PWs) bands (ev):
-1.9350 2.2601 6.9641 8.4605 12.3205 14.7185 18.4642 19.3671
20.3294
k = 0.0000 0.0000 0.5006 ( 522 PWs) bands (ev):
-2.6201 1.8593 11.1322 11.1322 13.1690 13.1691 14.2641 15.6126
23.2560
k = 0.4686 0.8117 0.1669 ( 520 PWs) bands (ev):
-0.4243 0.7986 5.5818 9.1461 10.6736 15.7689 18.3583 20.9273
21.9326
k = 0.3124 0.5411 0.2781 ( 510 PWs) bands (ev):
-0.7519 3.6040 4.1453 7.4392 8.2448 15.1437 20.3793 21.3950
24.1663
k = 0.9373 0.0000-0.1669 ( 520 PWs) bands (ev):
-0.4243 0.7986 5.5818 9.1461 10.6737 15.7689 18.3583 20.9273
21.9326
k = 0.7811-0.2706-0.0556 ( 510 PWs) bands (ev):
0.0139 1.4968 4.8578 6.2702 11.6757 16.1213 18.1060 21.7389
22.7377
k = 0.6249 0.0000 0.0556 ( 520 PWs) bands (ev):
-1.1912 0.3020 9.2056 9.8763 11.3077 14.4973 16.6238 17.2909
22.3150
the Fermi energy is 13.2263 ev
! total energy = -25.40155980 Ry
Harris-Foulkes estimate = -25.40155980 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86028351 Ry
hartree contribution = 0.57714853 Ry
xc contribution = -6.79287722 Ry
ewald contribution = -31.04613274 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 = 0.00000266 0.00000000 -0.00214847
atom 2 type 1 force = -0.00000266 0.00000000 0.00214847
Total force = 0.003038 Total SCF correction = 0.000003
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.37
0.00341057 0.00000000 0.00000001 501.71 0.00 0.00
0.00000000 0.00341062 0.00000000 0.00 501.72 0.00
0.00000001 0.00000000 0.00336282 0.00 0.00 494.69
number of scf cycles = 10
number of bfgs steps = 8
enthalpy old = -24.7527188223 Ry
enthalpy new = -24.7529641312 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0124711475 bohr
new conv_thr = 0.0000000215 Ry
new unit-cell volume = 190.83318 a.u.^3 ( 28.27856 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534268060 0.000000000 0.746912225
-0.267133192 0.462687602 0.746911988
-0.267133192 -0.462687602 0.746911988
ATOMIC_POSITIONS (crystal)
As 0.250285731 0.250287123 0.250287123
As -0.250285731 -0.250287123 -0.250287123
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) = ( -0.1559769 -0.2701607 0.2789263), wk = 0.1250000
k( 3) = ( 0.3119536 0.5403214 -0.0557855), wk = 0.1250000
k( 4) = ( 0.1559768 0.2701607 0.0557851), wk = 0.1250000
k( 5) = ( -0.3119537 0.0000000 0.3904969), wk = 0.0625000
k( 6) = ( 0.1559768 0.8104821 0.0557851), wk = 0.1250000
k( 7) = ( 0.0000000 0.5403214 0.1673557), wk = 0.1250000
k( 8) = ( 0.6239073 0.0000000 -0.2789267), wk = 0.0625000
k( 9) = ( 0.4679304 -0.2701607 -0.1673561), wk = 0.1250000
k( 10) = ( 0.3119536 0.0000000 -0.0557855), wk = 0.0625000
k( 11) = ( 0.3119535 0.0000000 0.2789260), wk = 0.0625000
k( 12) = ( 0.1559767 -0.2701607 0.3904965), wk = 0.1250000
k( 13) = ( 0.6239072 0.5403214 0.0557848), wk = 0.1250000
k( 14) = ( 0.4679303 0.2701607 0.1673554), wk = 0.1250000
k( 15) = ( -0.0000001 0.0000000 0.5020671), wk = 0.0625000
k( 16) = ( 0.4679303 0.8104821 0.1673554), wk = 0.1250000
k( 17) = ( 0.3119535 0.5403214 0.2789260), wk = 0.1250000
k( 18) = ( 0.9358608 0.0000000 -0.1673564), wk = 0.0625000
k( 19) = ( 0.7798840 -0.2701607 -0.0557858), wk = 0.1250000
k( 20) = ( 0.6239072 0.0000000 0.0557848), wk = 0.0625000
extrapolated charge 10.00051, renormalised to 10.00000
total cpu time spent up to now is 22.63 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.81E-09, avg # of iterations = 1.6
total cpu time spent up to now is 23.38 secs
total energy = -25.40162383 Ry
Harris-Foulkes estimate = -25.40201902 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.93E-09, avg # of iterations = 1.0
total cpu time spent up to now is 23.67 secs
total energy = -25.40162383 Ry
Harris-Foulkes estimate = -25.40162383 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.61E-10, avg # of iterations = 1.1
total cpu time spent up to now is 23.97 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.1674 ( 531 PWs) bands (ev):
-4.8469 8.1858 10.7644 10.7644 13.4866 17.1635 17.1635 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 9.2426 9.8605 11.2946 14.5031 16.6279 17.3576
22.4075
k = 0.1560 0.2702 0.0558 ( 525 PWs) bands (ev):
-4.1265 5.8644 9.4333 10.2760 12.4273 16.2913 17.4898 17.9059
18.7269
k =-0.3120 0.0000 0.3905 ( 519 PWs) bands (ev):
-2.6555 4.4419 7.7087 8.1154 8.9311 15.8448 19.0215 19.8917
20.3300
k = 0.1560 0.8105 0.0558 ( 510 PWs) bands (ev):
0.0174 1.4847 4.8493 6.2932 11.6861 16.1017 18.0748 21.7716
22.7856
k = 0.0000 0.5403 0.1674 ( 521 PWs) bands (ev):
-1.9414 2.2477 6.9647 8.4699 12.3569 14.7560 18.4648 19.3453
20.3166
k = 0.6239 0.0000-0.2789 ( 510 PWs) bands (ev):
-0.7562 3.6125 4.1515 7.4098 8.2526 15.1648 20.3951 21.3941
24.1892
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
20.3166
k = 0.3120 0.0000-0.0558 ( 525 PWs) bands (ev):
-4.1265 5.8644 9.4334 10.2760 12.4272 16.2913 17.4898 17.9059
18.7270
k = 0.3120 0.0000 0.2789 ( 522 PWs) bands (ev):
-3.3792 3.7697 8.4091 12.4660 12.5186 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 19.0215 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 21.7716
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 19.3453
20.3167
k = 0.0000 0.0000 0.5021 ( 522 PWs) bands (ev):
-2.6056 1.8959 11.0943 11.0943 13.1387 13.1387 14.2076 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 15.7397 18.3025 20.9308
21.9352
k = 0.3120 0.5403 0.2789 ( 510 PWs) bands (ev):
-0.7561 3.6125 4.1515 7.4097 8.2526 15.1649 20.3951 21.3941
24.1892
k = 0.9359 0.0000-0.1674 ( 520 PWs) bands (ev):
-0.4063 0.8173 5.5653 9.1176 10.6422 15.7398 18.3025 20.9307
21.9351
k = 0.7799-0.2702-0.0558 ( 510 PWs) bands (ev):
0.0174 1.4847 4.8493 6.2932 11.6861 16.1018 18.0747 21.7716
22.7854
k = 0.6239 0.0000 0.0558 ( 520 PWs) bands (ev):
-1.2014 0.2988 9.2426 9.8605 11.2946 14.5031 16.6280 17.3576
22.4074
the Fermi energy is 13.4293 ev
! total energy = -25.40162383 Ry
Harris-Foulkes estimate = -25.40162383 Ry
estimated scf accuracy < 8.1E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.85987197 Ry
hartree contribution = 0.57716428 Ry
xc contribution = -6.79277986 Ry
ewald contribution = -31.04588928 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 -0.00125255
atom 2 type 1 force = -0.00000130 0.00000000 0.00125255
Total force = 0.001771 Total SCF correction = 0.000004
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.44
0.00339183 0.00000000 0.00000001 498.96 0.00 0.00
0.00000000 0.00339189 0.00000000 0.00 498.96 0.00
0.00000001 0.00000000 0.00340157 0.00 0.00 500.39
number of scf cycles = 11
number of bfgs steps = 9
enthalpy old = -24.7529641312 Ry
enthalpy new = -24.7529949137 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0023441468 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 190.80848 a.u.^3 ( 28.27490 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534233206 0.000000000 0.746912523
-0.267115602 0.462657843 0.746912153
-0.267115602 -0.462657843 0.746912153
ATOMIC_POSITIONS (crystal)
As 0.250181299 0.250182274 0.250182274
As -0.250181299 -0.250182274 -0.250182274
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000001 0.0000000 0.1673557), wk = 0.0625000
k( 2) = ( -0.1559871 -0.2701781 0.2789262), wk = 0.1250000
k( 3) = ( 0.3119740 0.5403561 -0.0557855), wk = 0.1250000
k( 4) = ( 0.1559870 0.2701781 0.0557851), wk = 0.1250000
k( 5) = ( -0.3119742 0.0000000 0.3904968), wk = 0.0625000
k( 6) = ( 0.1559870 0.8105342 0.0557851), wk = 0.1250000
k( 7) = ( -0.0000001 0.5403561 0.1673557), wk = 0.1250000
k( 8) = ( 0.6239481 0.0000000 -0.2789267), wk = 0.0625000
k( 9) = ( 0.4679611 -0.2701781 -0.1673561), wk = 0.1250000
k( 10) = ( 0.3119740 0.0000000 -0.0557855), wk = 0.0625000
k( 11) = ( 0.3119739 0.0000000 0.2789258), wk = 0.0625000
k( 12) = ( 0.1559868 -0.2701781 0.3904964), wk = 0.1250000
k( 13) = ( 0.6239480 0.5403561 0.0557847), wk = 0.1250000
k( 14) = ( 0.4679609 0.2701781 0.1673552), wk = 0.1250000
k( 15) = ( -0.0000002 0.0000000 0.5020670), wk = 0.0625000
k( 16) = ( 0.4679609 0.8105342 0.1673552), wk = 0.1250000
k( 17) = ( 0.3119739 0.5403561 0.2789258), wk = 0.1250000
k( 18) = ( 0.9359221 0.0000000 -0.1673565), wk = 0.0625000
k( 19) = ( 0.7799350 -0.2701781 -0.0557859), wk = 0.1250000
k( 20) = ( 0.6239480 0.0000000 0.0557847), wk = 0.0625000
extrapolated charge 9.99871, renormalised to 10.00000
total cpu time spent up to now is 24.26 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
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 24.95 secs
total energy = -25.40154335 Ry
Harris-Foulkes estimate = -25.40054504 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 25.24 secs
total energy = -25.40154335 Ry
Harris-Foulkes estimate = -25.40154335 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 25.53 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 18.1327
18.9002
k =-0.1560-0.2702 0.2789 ( 522 PWs) bands (ev):
-3.3783 3.7718 8.4102 12.4778 12.5114 13.8115 15.5990 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 17.9082
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 19.8953
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 14.7577 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 3.7717 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 19.0247 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 11.0969 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 = -25.40154335 Ry
Harris-Foulkes estimate = -25.40154335 Ry
estimated scf accuracy < 2.3E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86165282 Ry
hartree contribution = 0.57703699 Ry
xc contribution = -6.79299074 Ry
ewald contribution = -31.04725148 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 -0.00079737
atom 2 type 1 force = -0.00000087 0.00000000 0.00079737
Total force = 0.001128 Total SCF correction = 0.000002
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 499.82
0.00339467 0.00000000 0.00000000 499.37 0.00 0.00
0.00000000 0.00339471 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 = -24.7529949137 Ry
enthalpy new = -24.7529984153 Ry
CASE: enthalpy_new < enthalpy_old
new trust radius = 0.0025785648 bohr
new conv_thr = 0.0000000100 Ry
new unit-cell volume = 190.79626 a.u.^3 ( 28.27309 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534152546 0.000000000 0.747089139
-0.267075407 0.462588578 0.747088873
-0.267075407 -0.462588578 0.747088873
ATOMIC_POSITIONS (crystal)
As 0.250074711 0.250075243 0.250075243
As -0.250074711 -0.250075243 -0.250075243
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( -0.0000001 0.0000000 0.1673161), wk = 0.0625000
k( 2) = ( -0.1560106 -0.2702185 0.2788603), wk = 0.1250000
k( 3) = ( 0.3120211 0.5404370 -0.0557723), wk = 0.1250000
k( 4) = ( 0.1560105 0.2702185 0.0557719), wk = 0.1250000
k( 5) = ( -0.3120212 0.0000000 0.3904044), wk = 0.0625000
k( 6) = ( 0.1560105 0.8106556 0.0557719), wk = 0.1250000
k( 7) = ( -0.0000001 0.5404370 0.1673161), wk = 0.1250000
k( 8) = ( 0.6240422 0.0000000 -0.2788606), wk = 0.0625000
k( 9) = ( 0.4680317 -0.2702185 -0.1673164), wk = 0.1250000
k( 10) = ( 0.3120211 0.0000000 -0.0557723), wk = 0.0625000
k( 11) = ( 0.3120210 0.0000000 0.2788599), wk = 0.0625000
k( 12) = ( 0.1560104 -0.2702185 0.3904041), wk = 0.1250000
k( 13) = ( 0.6240421 0.5404370 0.0557715), wk = 0.1250000
k( 14) = ( 0.4680315 0.2702185 0.1673157), wk = 0.1250000
k( 15) = ( -0.0000002 0.0000000 0.5019483), wk = 0.0625000
k( 16) = ( 0.4680315 0.8106556 0.1673157), wk = 0.1250000
k( 17) = ( 0.3120210 0.5404370 0.2788599), wk = 0.1250000
k( 18) = ( 0.9360633 0.0000000 -0.1673168), wk = 0.0625000
k( 19) = ( 0.7800527 -0.2702185 -0.0557726), wk = 0.1250000
k( 20) = ( 0.6240421 0.0000000 0.0557715), wk = 0.0625000
extrapolated charge 9.99936, renormalised to 10.00000
total cpu time spent up to now is 25.82 secs
per-process dynamical memory: 5.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.0
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 26.52 secs
total energy = -25.40150405 Ry
Harris-Foulkes estimate = -25.40101045 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 26.81 secs
total energy = -25.40150405 Ry
Harris-Foulkes estimate = -25.40150405 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 27.10 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 8.4073 12.4895 12.5040 13.8144 15.6015 19.2131
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 14.7556 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 12.4895 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 1.4882 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 = -25.40150405 Ry
Harris-Foulkes estimate = -25.40150405 Ry
estimated scf accuracy < 7.9E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = 11.86251731 Ry
hartree contribution = 0.57697134 Ry
xc contribution = -6.79309423 Ry
ewald contribution = -31.04790753 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 -0.00033002
atom 2 type 1 force = -0.00000047 0.00000000 0.00033002
Total force = 0.000467 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 0.00340153 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 = -24.7530006313 Ry
Begin final coordinates
new unit-cell volume = 190.79626 a.u.^3 ( 28.27309 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
0.534152546 0.000000000 0.747089139
-0.267075407 0.462588578 0.747088873
-0.267075407 -0.462588578 0.747088873
ATOMIC_POSITIONS (crystal)
As 0.250074711 0.250075243 0.250075243
As -0.250074711 -0.250075243 -0.250075243
End final coordinates
Writing output data file pwscf.save
init_run : 0.21s CPU 0.22s WALL ( 1 calls)
electrons : 23.00s CPU 23.36s WALL ( 13 calls)
update_pot : 1.02s CPU 1.03s WALL ( 12 calls)
forces : 0.50s CPU 0.50s WALL ( 13 calls)
stress : 1.30s CPU 1.32s WALL ( 13 calls)
Called by init_run:
wfcinit : 0.11s CPU 0.11s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 19.43s CPU 19.73s WALL ( 61 calls)
sum_band : 3.33s CPU 3.36s WALL ( 61 calls)
v_of_rho : 0.14s CPU 0.14s WALL ( 68 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 61 calls)
Called by c_bands:
init_us_2 : 0.38s CPU 0.38s WALL ( 2980 calls)
cegterg : 19.16s CPU 19.38s WALL ( 1220 calls)
Called by *egterg:
h_psi : 16.41s CPU 16.43s WALL ( 4210 calls)
g_psi : 0.40s CPU 0.39s WALL ( 2970 calls)
cdiaghg : 0.86s CPU 0.87s WALL ( 3830 calls)
Called by h_psi:
add_vuspsi : 0.17s CPU 0.17s WALL ( 4210 calls)
General routines
calbec : 0.26s CPU 0.26s WALL ( 4730 calls)
fft : 0.16s CPU 0.15s WALL ( 348 calls)
fftw : 17.30s CPU 17.35s WALL ( 70566 calls)
davcio : 0.01s CPU 0.12s WALL ( 4200 calls)
PWSCF : 26.82s CPU 27.30s WALL
This run was terminated on: 7:49: 5 30Aug2010
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JOB DONE.
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