scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/tests/vc-relax1.ref

6114 lines
220 KiB
Plaintext
Raw Blame History

Program PWSCF v.4.3b starts on 25Mar2011 at 7:49:18
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Waiting for input...
Stick Mesh
----------
nst = 349, nstw = 121, nsts = 349
n.st n.stw n.sts n.g n.gw n.gs
min 349 121 349 4159 833 4159
max 349 121 349 4159 833 4159
349 121 349 4159 833 4159
bravais-lattice index = 14
lattice parameter (a_0) = 7.0103 a.u.
unit-cell volume = 245.3705 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 10.00
number of Kohn-Sham states= 9
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 100.0000 Ry
convergence threshold = 1.0E-07
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
EXX-fraction = 0.00
nstep = 50
celldm(1)= 7.010336 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.495175 celldm(5)= 0.495175 celldm(6)= 0.495175
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.495175 0.868793 0.000000 )
a(3) = ( 0.495175 0.287729 0.819765 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.000000 -0.569957 -0.403996 )
b(2) = ( 0.000000 1.151022 -0.403996 )
b(3) = ( 0.000000 0.000000 1.219862 )
PseudoPot. # 1 for As read from file As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
As 5.00 74.90000 As( 1.00)
cell mass = 0.00700 AMU/(a.u.)^2
2 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 As tau( 1) = ( 0.5772212 0.3354030 0.2377400 )
2 As tau( 2) = ( -0.5772212 -0.3354030 -0.2377400 )
number of k points= 32 Methfessel-Paxton smearing, width (Ry)= 0.0050
cart. coord. in units 2pi/a_0
k( 1) = ( 0.1250000 0.0726331 0.0514837), wk = 0.0625000
k( 2) = ( 0.1250000 0.0726331 0.3564493), wk = 0.0625000
k( 3) = ( 0.1250000 0.0726331 -0.5584473), wk = 0.0625000
k( 4) = ( 0.1250000 0.0726331 -0.2534818), wk = 0.0625000
k( 5) = ( 0.1250000 0.3603885 -0.0495153), wk = 0.0625000
k( 6) = ( 0.1250000 0.3603885 0.2554502), wk = 0.0625000
k( 7) = ( 0.1250000 0.3603885 -0.6594464), wk = 0.0625000
k( 8) = ( 0.1250000 0.3603885 -0.3544809), wk = 0.0625000
k( 9) = ( 0.1250000 -0.5028777 0.2534818), wk = 0.0625000
k( 10) = ( 0.1250000 -0.5028777 0.5584473), wk = 0.0625000
k( 11) = ( 0.1250000 -0.5028777 -0.3564493), wk = 0.0625000
k( 12) = ( 0.1250000 -0.5028777 -0.0514837), wk = 0.0625000
k( 13) = ( 0.1250000 -0.2151223 0.1524828), wk = 0.0625000
k( 14) = ( 0.1250000 -0.2151223 0.4574483), wk = 0.0625000
k( 15) = ( 0.1250000 -0.2151223 -0.4574483), wk = 0.0625000
k( 16) = ( 0.1250000 -0.2151223 -0.1524828), wk = 0.0625000
k( 17) = ( 0.3750000 -0.0698561 -0.0495153), wk = 0.0625000
k( 18) = ( 0.3750000 -0.0698561 0.2554502), wk = 0.0625000
k( 19) = ( 0.3750000 -0.0698561 -0.6594464), wk = 0.0625000
k( 20) = ( 0.3750000 -0.0698561 -0.3544809), wk = 0.0625000
k( 21) = ( 0.3750000 0.2178993 -0.1505144), wk = 0.0625000
k( 22) = ( 0.3750000 0.2178993 0.1544512), wk = 0.0625000
k( 23) = ( 0.3750000 0.2178993 -0.7604454), wk = 0.0625000
k( 24) = ( 0.3750000 0.2178993 -0.4554799), wk = 0.0625000
k( 25) = ( 0.3750000 -0.6453669 0.1524828), wk = 0.0625000
k( 26) = ( 0.3750000 -0.6453669 0.4574483), wk = 0.0625000
k( 27) = ( 0.3750000 -0.6453669 -0.4574483), wk = 0.0625000
k( 28) = ( 0.3750000 -0.6453669 -0.1524828), wk = 0.0625000
k( 29) = ( 0.3750000 -0.3576115 0.0514837), wk = 0.0625000
k( 30) = ( 0.3750000 -0.3576115 0.3564493), wk = 0.0625000
k( 31) = ( 0.3750000 -0.3576115 -0.5584473), wk = 0.0625000
k( 32) = ( 0.3750000 -0.3576115 -0.2534818), wk = 0.0625000
G cutoff = 124.4853 ( 4159 G-vectors) FFT grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.07 Mb ( 531, 9)
NL pseudopotentials 0.06 Mb ( 531, 8)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 4159)
G-vector shells 0.03 Mb ( 4159)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.29 Mb ( 531, 36)
Each subspace H/S matrix 0.02 Mb ( 36, 36)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 9)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 9.99960, renormalised to 10.00000
Starting wfc are 8 atomic + 1 random wfc
total cpu time spent up to now is 0.32 secs
per-process dynamical memory: 5.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.54E-04, avg # of iterations = 1.5
total cpu time spent up to now is 1.57 secs
total energy = -25.43995377 Ry
Harris-Foulkes estimate = -25.44370976 Ry
estimated scf accuracy < 0.01555766 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-04, avg # of iterations = 1.0
total cpu time spent up to now is 2.04 secs
total energy = -25.44008188 Ry
Harris-Foulkes estimate = -25.44026393 Ry
estimated scf accuracy < 0.00088611 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.86E-06, avg # of iterations = 1.8
total cpu time spent up to now is 2.52 secs
total energy = -25.44011454 Ry
Harris-Foulkes estimate = -25.44011592 Ry
estimated scf accuracy < 0.00000522 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.22E-08, avg # of iterations = 3.1
total cpu time spent up to now is 3.19 secs
total energy = -25.44012210 Ry
Harris-Foulkes estimate = -25.44012241 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.69E-09, avg # of iterations = 1.4
total cpu time spent up to now is 3.67 secs
End of self-consistent calculation
k = 0.1250 0.0726 0.0515 ( 531 PWs) bands (ev):
-6.9960 4.5196 5.9667 5.9667 8.4360 11.0403 11.7601 11.7602
16.5645
k = 0.1250 0.0726 0.3564 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7170
k = 0.1250 0.0726-0.5584 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
k = 0.1250 0.0726-0.2535 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.1250 0.3604-0.0495 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.1250 0.3604 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.1250 0.3604-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.1250 0.3604-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.5029 0.2535 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7263
k = 0.1250-0.5029 0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.1250-0.5029-0.3564 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.1250-0.5029-0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151 0.1525 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.1250-0.2151 0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151-0.4574 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.1250-0.2151-0.1525 ( 525 PWs) bands (ev):
-6.3695 1.3043 4.9860 7.1720 8.5435 10.8049 12.4702 13.9612
15.3511
k = 0.3750-0.0699-0.0495 ( 522 PWs) bands (ev):
-5.9250 0.3917 5.3512 5.6501 9.2996 10.5303 11.7005 13.5632
15.7167
k = 0.3750-0.0699 0.2555 ( 519 PWs) bands (ev):
-5.5427 1.1264 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.3750-0.0699-0.6594 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.0699-0.3545 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.3750 0.2179-0.1505 ( 519 PWs) bands (ev):
-5.5427 1.1265 3.5658 4.2978 7.5159 10.4217 13.7076 13.7746
16.9045
k = 0.3750 0.2179 0.1545 ( 522 PWs) bands (ev):
-5.8586 0.8361 5.8840 5.8840 7.4114 10.0627 10.0627 12.1191
17.3944
k = 0.3750 0.2179-0.7604 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.3750 0.2179-0.4555 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.3750-0.6454 0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.6454 0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7701
k = 0.3750-0.6454-0.4574 ( 520 PWs) bands (ev):
-4.8492 -0.0498 2.4338 4.7831 7.5088 11.6828 12.0642 14.4760
17.7700
k = 0.3750-0.6454-0.1525 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3270 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.3576 0.0515 ( 521 PWs) bands (ev):
-4.7124 -1.4722 3.0016 6.6926 7.7777 12.3034 13.0675 13.4304
16.0962
k = 0.3750-0.3576 0.3564 ( 510 PWs) bands (ev):
-4.0542 -1.5061 3.7084 3.7296 6.0243 10.0593 15.9112 17.7151
18.4776
k = 0.3750-0.3576-0.5584 ( 510 PWs) bands (ev):
-3.8393 -1.8099 2.3271 4.2466 8.0539 11.6204 13.3234 15.7202
17.3489
k = 0.3750-0.3576-0.2535 ( 520 PWs) bands (ev):
-4.3490 -2.4704 4.7883 6.1554 7.8796 10.8149 12.5849 13.8261
17.7262
the Fermi energy is 10.0033 ev
! total energy = -25.44012218 Ry
Harris-Foulkes estimate = -25.44012218 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.10311786 -0.05991789 -0.04247081
atom 2 type 1 force = 0.10311786 0.05991789 0.04247081
Total force = 0.179038 Total SCF correction = 0.000023
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 217.52
0.00123597 -0.00028343 -0.00020091 181.82 -41.69 -29.55
-0.00028343 0.00155904 -0.00011672 -41.69 229.34 -17.17
-0.00020091 -0.00011672 0.00164099 -29.55 -17.17 241.40
Wentzcovitch Damped Cell-Dynamics Minimization
convergence thresholds: EPSE = 0.10E-03 EPSF = 0.10E-02 EPSP = 0.50E+00
Entering Dynamics; it = 1 time = 0.00000 pico-seconds
new lattice vectors (alat unit) :
1.011842653 -0.002715711 -0.001925011
0.498679490 0.880426878 -0.001924849
0.498679438 0.289765194 0.831379247
new unit-cell volume = 255.9441 (a.u.)^3
new positions in cryst coord
As 0.288386144 0.288386159 0.288386166
As -0.288386144 -0.288386159 -0.288386166
new positions in cart coord (alat unit)
As 0.579425915 0.336684025 0.238648027
As -0.579425915 -0.336684025 -0.238648027
Ekin = 0.00000000 Ry T = 0.0 K Etot = -25.44012218
new unit-cell volume = 255.94411 a.u.^3 ( 37.92700 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.011842653 -0.002715711 -0.001925011
0.498679490 0.880426878 -0.001924849
0.498679438 0.289765194 0.831379247
ATOMIC_POSITIONS (crystal)
As 0.288386144 0.288386159 0.288386166
As -0.288386144 -0.288386159 -0.288386166
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1238271 0.0719516 0.0510007), wk = 0.0625000
k( 2) = ( 0.1243992 0.0722840 0.3512468), wk = 0.0625000
k( 3) = ( 0.1226829 0.0712868 -0.5494916), wk = 0.0625000
k( 4) = ( 0.1232550 0.0716192 -0.2492455), wk = 0.0625000
k( 5) = ( 0.1243992 0.3553640 -0.0481218), wk = 0.0625000
k( 6) = ( 0.1249713 0.3556964 0.2521243), wk = 0.0625000
k( 7) = ( 0.1232550 0.3546993 -0.6486140), wk = 0.0625000
k( 8) = ( 0.1238271 0.3550316 -0.3483679), wk = 0.0625000
k( 9) = ( 0.1226830 -0.4948733 0.2492455), wk = 0.0625000
k( 10) = ( 0.1232551 -0.4945409 0.5494917), wk = 0.0625000
k( 11) = ( 0.1215388 -0.4955380 -0.3512467), wk = 0.0625000
k( 12) = ( 0.1221109 -0.4952056 -0.0510006), wk = 0.0625000
k( 13) = ( 0.1232551 -0.2114608 0.1501231), wk = 0.0625000
k( 14) = ( 0.1238272 -0.2111285 0.4503692), wk = 0.0625000
k( 15) = ( 0.1221108 -0.2121256 -0.4503691), wk = 0.0625000
k( 16) = ( 0.1226830 -0.2117932 -0.1501230), wk = 0.0625000
k( 17) = ( 0.3703372 -0.0678900 -0.0481217), wk = 0.0625000
k( 18) = ( 0.3709093 -0.0675577 0.2521244), wk = 0.0625000
k( 19) = ( 0.3691930 -0.0685548 -0.6486139), wk = 0.0625000
k( 20) = ( 0.3697651 -0.0682224 -0.3483678), wk = 0.0625000
k( 21) = ( 0.3709093 0.2155224 -0.1472442), wk = 0.0625000
k( 22) = ( 0.3714814 0.2158548 0.1530020), wk = 0.0625000
k( 23) = ( 0.3697651 0.2148577 -0.7477364), wk = 0.0625000
k( 24) = ( 0.3703372 0.2151900 -0.4474903), wk = 0.0625000
k( 25) = ( 0.3691931 -0.6347149 0.1501232), wk = 0.0625000
k( 26) = ( 0.3697652 -0.6343825 0.4503693), wk = 0.0625000
k( 27) = ( 0.3680489 -0.6353796 -0.4503691), wk = 0.0625000
k( 28) = ( 0.3686210 -0.6350473 -0.1501229), wk = 0.0625000
k( 29) = ( 0.3697651 -0.3513025 0.0510007), wk = 0.0625000
k( 30) = ( 0.3703372 -0.3509701 0.3512469), wk = 0.0625000
k( 31) = ( 0.3686209 -0.3519672 -0.5494915), wk = 0.0625000
k( 32) = ( 0.3691930 -0.3516348 -0.2492454), wk = 0.0625000
extrapolated charge 10.41311, renormalised to 10.00000
total cpu time spent up to now is 4.01 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.2
total cpu time spent up to now is 5.03 secs
total energy = -25.45860856 Ry
Harris-Foulkes estimate = -25.70449924 Ry
estimated scf accuracy < 0.00082346 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.23E-06, avg # of iterations = 3.1
total cpu time spent up to now is 5.81 secs
total energy = -25.46012355 Ry
Harris-Foulkes estimate = -25.46039810 Ry
estimated scf accuracy < 0.00067885 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.79E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.27 secs
total energy = -25.46010233 Ry
Harris-Foulkes estimate = -25.46015331 Ry
estimated scf accuracy < 0.00014945 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-06, avg # of iterations = 1.0
total cpu time spent up to now is 6.74 secs
total energy = -25.46008422 Ry
Harris-Foulkes estimate = -25.46010844 Ry
estimated scf accuracy < 0.00004698 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.70E-07, avg # of iterations = 2.4
total cpu time spent up to now is 7.28 secs
total energy = -25.46009200 Ry
Harris-Foulkes estimate = -25.46009259 Ry
estimated scf accuracy < 0.00000113 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 2.2
total cpu time spent up to now is 7.86 secs
total energy = -25.46009237 Ry
Harris-Foulkes estimate = -25.46009245 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.02E-09, avg # of iterations = 1.0
total cpu time spent up to now is 8.33 secs
End of self-consistent calculation
k = 0.1238 0.0720 0.0510 ( 531 PWs) bands (ev):
-7.1390 3.6957 5.5400 5.5400 7.8026 10.3999 11.1877 11.1877
15.8506
k = 0.1244 0.0723 0.3512 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0275
k = 0.1227 0.0713-0.5495 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
k = 0.1233 0.0716-0.2492 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.1244 0.3554-0.0481 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0274
k = 0.1250 0.3557 0.2521 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.1233 0.3547-0.6486 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.1238 0.3550-0.3484 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1227-0.4949 0.2492 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
k = 0.1233-0.4945 0.5495 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.1215-0.4955-0.3512 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.1221-0.4952-0.0510 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1233-0.2115 0.1501 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.1238-0.2111 0.4504 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1221-0.2121-0.4504 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1568 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.1227-0.2118-0.1501 ( 525 PWs) bands (ev):
-6.5395 0.7862 4.6176 6.5829 7.9753 10.2970 11.5902 13.1956
14.7696
k = 0.3703-0.0679-0.0481 ( 522 PWs) bands (ev):
-6.1040 -0.0926 4.9489 5.2924 8.6213 9.7786 10.9549 12.8748
15.0274
k = 0.3709-0.0676 0.2521 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.3692-0.0686-0.6486 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.0682-0.3484 ( 521 PWs) bands (ev):
-4.9485 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.3709 0.2155-0.1472 ( 519 PWs) bands (ev):
-5.7326 0.5606 3.2350 3.9402 6.9285 9.9142 12.8592 13.0477
16.0010
k = 0.3715 0.2159 0.1530 ( 522 PWs) bands (ev):
-6.0213 0.3365 5.4803 5.4803 6.7061 9.4594 9.4594 11.2681
16.7047
k = 0.3698 0.2149-0.7477 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3703 0.2152-0.4475 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.3692-0.6347 0.1501 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.6344 0.4504 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3680-0.6354-0.4504 ( 520 PWs) bands (ev):
-5.0512 -0.5731 2.1761 4.4290 6.9025 10.9015 11.3374 13.7575
16.9831
k = 0.3686-0.6350-0.1501 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3698-0.3513 0.0510 ( 521 PWs) bands (ev):
-4.9484 -1.8629 2.7436 6.1569 7.2476 11.5345 12.2785 12.8609
15.3163
k = 0.3703-0.3510 0.3512 ( 510 PWs) bands (ev):
-4.3346 -1.8253 3.2424 3.3820 5.5125 9.6599 15.0079 16.7383
17.3747
k = 0.3686-0.3520-0.5495 ( 510 PWs) bands (ev):
-4.1084 -2.1861 2.0666 3.8450 7.4613 10.8726 12.7556 14.9539
16.4087
k = 0.3692-0.3516-0.2492 ( 520 PWs) bands (ev):
-4.5988 -2.7948 4.4621 5.7104 7.2602 10.1665 11.8237 13.0622
17.0367
the Fermi energy is 8.9906 ev
! total energy = -25.46009238 Ry
Harris-Foulkes estimate = -25.46009238 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.08520934 -0.04951205 -0.03509532
atom 2 type 1 force = 0.08520934 0.04951205 0.03509532
Total force = 0.147944 Total SCF correction = 0.000023
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 143.05
0.00086728 -0.00012280 -0.00008704 127.58 -18.06 -12.80
-0.00012280 0.00100726 -0.00005058 -18.06 148.17 -7.44
-0.00008704 -0.00005058 0.00104277 -12.80 -7.44 153.40
Entering Dynamics; it = 2 time = 0.00726 pico-seconds
new lattice vectors (alat unit) :
1.035662444 -0.006572611 -0.004658880
0.507123599 0.903031061 -0.004658620
0.507123526 0.294671805 0.853613256
new unit-cell volume = 277.0123 (a.u.)^3
new positions in cryst coord
As 0.284850348 0.284850374 0.284850340
As -0.284850348 -0.284850374 -0.284850340
new positions in cart coord (alat unit)
As 0.583917463 0.339293889 0.240497933
As -0.583917463 -0.339293889 -0.240497933
Ekin = 0.02014338 Ry T = 706.8 K Etot = -25.43994899
new unit-cell volume = 277.01233 a.u.^3 ( 41.04899 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.035662444 -0.006572611 -0.004658880
0.507123599 0.903031061 -0.004658620
0.507123526 0.294671805 0.853613256
ATOMIC_POSITIONS (crystal)
As 0.284850348 0.284850374 0.284850340
As -0.284850348 -0.284850374 -0.284850340
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1213681 0.0705228 0.0499879), wk = 0.0625000
k( 2) = ( 0.1226857 0.0712883 0.3418135), wk = 0.0625000
k( 3) = ( 0.1187329 0.0689917 -0.5336634), wk = 0.0625000
k( 4) = ( 0.1200505 0.0697572 -0.2418378), wk = 0.0625000
k( 5) = ( 0.1226857 0.3461334 -0.0459371), wk = 0.0625000
k( 6) = ( 0.1240033 0.3468989 0.2458885), wk = 0.0625000
k( 7) = ( 0.1200505 0.3446023 -0.6295884), wk = 0.0625000
k( 8) = ( 0.1213681 0.3453678 -0.3377628), wk = 0.0625000
k( 9) = ( 0.1187329 -0.4806985 0.2418379), wk = 0.0625000
k( 10) = ( 0.1200506 -0.4799329 0.5336635), wk = 0.0625000
k( 11) = ( 0.1160977 -0.4822295 -0.3418134), wk = 0.0625000
k( 12) = ( 0.1174153 -0.4814640 -0.0499877), wk = 0.0625000
k( 13) = ( 0.1200505 -0.2050879 0.1459129), wk = 0.0625000
k( 14) = ( 0.1213682 -0.2043223 0.4377385), wk = 0.0625000
k( 15) = ( 0.1174153 -0.2066189 -0.4377384), wk = 0.0625000
k( 16) = ( 0.1187329 -0.2058534 -0.1459128), wk = 0.0625000
k( 17) = ( 0.3614692 -0.0648079 -0.0459370), wk = 0.0625000
k( 18) = ( 0.3627868 -0.0640424 0.2458886), wk = 0.0625000
k( 19) = ( 0.3588339 -0.0663390 -0.6295883), wk = 0.0625000
k( 20) = ( 0.3601515 -0.0655734 -0.3377626), wk = 0.0625000
k( 21) = ( 0.3627867 0.2108027 -0.1418620), wk = 0.0625000
k( 22) = ( 0.3641044 0.2115683 0.1499636), wk = 0.0625000
k( 23) = ( 0.3601515 0.2092716 -0.7255133), wk = 0.0625000
k( 24) = ( 0.3614691 0.2100372 -0.4336877), wk = 0.0625000
k( 25) = ( 0.3588340 -0.6160291 0.1459130), wk = 0.0625000
k( 26) = ( 0.3601516 -0.6152636 0.4377386), wk = 0.0625000
k( 27) = ( 0.3561987 -0.6175602 -0.4377383), wk = 0.0625000
k( 28) = ( 0.3575164 -0.6167947 -0.1459126), wk = 0.0625000
k( 29) = ( 0.3601516 -0.3404185 0.0499880), wk = 0.0625000
k( 30) = ( 0.3614692 -0.3396530 0.3418136), wk = 0.0625000
k( 31) = ( 0.3575163 -0.3419496 -0.5336633), wk = 0.0625000
k( 32) = ( 0.3588339 -0.3411840 -0.2418376), wk = 0.0625000
extrapolated charge 10.76052, renormalised to 10.00000
total cpu time spent up to now is 8.67 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.8
total cpu time spent up to now is 9.76 secs
total energy = -25.47744718 Ry
Harris-Foulkes estimate = -25.91217889 Ry
estimated scf accuracy < 0.00269230 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.69E-05, avg # of iterations = 3.1
total cpu time spent up to now is 10.54 secs
total energy = -25.48275706 Ry
Harris-Foulkes estimate = -25.48371130 Ry
estimated scf accuracy < 0.00243509 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-05, avg # of iterations = 1.0
total cpu time spent up to now is 11.01 secs
total energy = -25.48267040 Ry
Harris-Foulkes estimate = -25.48285639 Ry
estimated scf accuracy < 0.00056797 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.68E-06, avg # of iterations = 1.0
total cpu time spent up to now is 11.47 secs
total energy = -25.48259700 Ry
Harris-Foulkes estimate = -25.48269156 Ry
estimated scf accuracy < 0.00018863 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.89E-06, avg # of iterations = 2.1
total cpu time spent up to now is 11.98 secs
total energy = -25.48262218 Ry
Harris-Foulkes estimate = -25.48262563 Ry
estimated scf accuracy < 0.00000652 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.52E-08, avg # of iterations = 2.5
total cpu time spent up to now is 12.59 secs
total energy = -25.48262557 Ry
Harris-Foulkes estimate = -25.48262569 Ry
estimated scf accuracy < 0.00000043 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.28E-09, avg # of iterations = 1.8
total cpu time spent up to now is 13.08 secs
End of self-consistent calculation
k = 0.1214 0.0705 0.0500 ( 531 PWs) bands (ev):
-7.3958 2.1406 4.8134 4.8134 6.7360 9.2815 10.1558 10.1558
14.5877
k = 0.1227 0.0713 0.3418 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648
13.8031
k = 0.1187 0.0690-0.5337 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749
15.8398
k = 0.1201 0.0698-0.2418 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.1227 0.3461-0.0459 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648
13.8031
k = 0.1240 0.3469 0.2459 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.1201 0.3446-0.6296 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.1214 0.3454-0.3378 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1187-0.4807 0.2418 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749
15.8398
k = 0.1201-0.4799 0.5337 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.1161-0.4822-0.3418 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4152
k = 0.1174-0.4815-0.0500 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1201-0.2051 0.1459 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.1214-0.2043 0.4377 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1174-0.2066-0.4377 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.1187-0.2059-0.1459 ( 525 PWs) bands (ev):
-6.8443 -0.1813 3.9898 5.5434 6.9367 9.3852 10.0528 11.7987
13.7045
k = 0.3615-0.0648-0.0459 ( 522 PWs) bands (ev):
-6.4264 -0.9951 4.2045 4.6909 7.4546 8.4354 9.6020 11.6648
13.8031
k = 0.3628-0.0640 0.2459 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.3588-0.0663-0.6296 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.0656-0.3378 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.3628 0.2108-0.1419 ( 519 PWs) bands (ev):
-6.0766 -0.5006 2.6579 3.3347 5.8636 9.0443 11.4135 11.7447
14.3729
k = 0.3641 0.2116 0.1500 ( 522 PWs) bands (ev):
-6.3150 -0.6759 4.8048 4.8048 5.6084 8.3786 8.3786 9.7421
15.4921
k = 0.3602 0.2093-0.7255 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3615 0.2100-0.4337 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4152
k = 0.3588-0.6160 0.1459 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.6153 0.4377 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3562-0.6176-0.4377 ( 520 PWs) bands (ev):
-5.4152 -1.5594 1.7265 3.8321 5.8421 9.5555 10.0389 12.4680
15.5952
k = 0.3575-0.6168-0.1459 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3602-0.3404 0.0500 ( 521 PWs) bands (ev):
-5.3727 -2.5755 2.2980 5.1805 6.2804 10.1402 10.8754 11.7933
13.9317
k = 0.3615-0.3397 0.3418 ( 510 PWs) bands (ev):
-4.8397 -2.4292 2.3699 2.8293 4.5960 8.9673 13.3663 14.9486
15.4152
k = 0.3575-0.3419-0.5337 ( 510 PWs) bands (ev):
-4.5951 -2.8757 1.6091 3.1159 6.3907 9.5728 11.7629 13.5183
14.7116
k = 0.3588-0.3412-0.2418 ( 520 PWs) bands (ev):
-5.0424 -3.4006 3.9113 4.8909 6.1714 8.9979 10.4173 11.5749
15.8398
the Fermi energy is 7.8950 ev
! total energy = -25.48262559 Ry
Harris-Foulkes estimate = -25.48262562 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.05293481 -0.03075850 -0.02180223
atom 2 type 1 force = 0.05293481 0.03075850 0.02180223
Total force = 0.091908 Total SCF correction = 0.000170
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 33.16
0.00030132 0.00008863 0.00006282 44.33 13.04 9.24
0.00008863 0.00020029 0.00003650 13.04 29.46 5.37
0.00006282 0.00003650 0.00017467 9.24 5.37 25.69
Entering Dynamics; it = 3 time = 0.01452 pico-seconds
new lattice vectors (alat unit) :
1.063153112 -0.004058968 -0.002877112
0.519240751 0.927767028 -0.002876984
0.519240667 0.301712654 0.877357447
new unit-cell volume = 299.4245 (a.u.)^3
new positions in cryst coord
As 0.280296970 0.280297003 0.280296982
As -0.280296970 -0.280297003 -0.280296982
new positions in cart coord (alat unit)
As 0.589081814 0.343481748 0.244307788
As -0.589081814 -0.343481748 -0.244307788
Ekin = 0.04390948 Ry T = 1123.7 K Etot = -25.43871611
new unit-cell volume = 299.42453 a.u.^3 ( 44.37014 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.063153112 -0.004058968 -0.002877112
0.519240751 0.927767028 -0.002876984
0.519240667 0.301712654 0.877357447
ATOMIC_POSITIONS (crystal)
As 0.280296970 0.280297003 0.280296982
As -0.280296970 -0.280297003 -0.280296982
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1179702 0.0688599 0.0489757), wk = 0.0625000
k( 2) = ( 0.1187414 0.0693100 0.3333110), wk = 0.0625000
k( 3) = ( 0.1164278 0.0679597 -0.5196951), wk = 0.0625000
k( 4) = ( 0.1171990 0.0684098 -0.2353597), wk = 0.0625000
k( 5) = ( 0.1187449 0.3376025 -0.0439002), wk = 0.0625000
k( 6) = ( 0.1195161 0.3380527 0.2404352), wk = 0.0625000
k( 7) = ( 0.1172025 0.3367023 -0.6125709), wk = 0.0625000
k( 8) = ( 0.1179737 0.3371524 -0.3282356), wk = 0.0625000
k( 9) = ( 0.1164209 -0.4686254 0.2347273), wk = 0.0625000
k( 10) = ( 0.1171921 -0.4681752 0.5190627), wk = 0.0625000
k( 11) = ( 0.1148785 -0.4695256 -0.3339435), wk = 0.0625000
k( 12) = ( 0.1156497 -0.4690755 -0.0496081), wk = 0.0625000
k( 13) = ( 0.1171955 -0.1998827 0.1418515), wk = 0.0625000
k( 14) = ( 0.1179667 -0.1994326 0.4261869), wk = 0.0625000
k( 15) = ( 0.1156532 -0.2007829 -0.4268193), wk = 0.0625000
k( 16) = ( 0.1164244 -0.2003328 -0.1424839), wk = 0.0625000
k( 17) = ( 0.3523648 -0.0626130 -0.0445326), wk = 0.0625000
k( 18) = ( 0.3531360 -0.0621629 0.2398028), wk = 0.0625000
k( 19) = ( 0.3508224 -0.0635132 -0.6132033), wk = 0.0625000
k( 20) = ( 0.3515936 -0.0630631 -0.3288680), wk = 0.0625000
k( 21) = ( 0.3531395 0.2061296 -0.1374084), wk = 0.0625000
k( 22) = ( 0.3539107 0.2065797 0.1469270), wk = 0.0625000
k( 23) = ( 0.3515971 0.2052294 -0.7060792), wk = 0.0625000
k( 24) = ( 0.3523683 0.2056795 -0.4217438), wk = 0.0625000
k( 25) = ( 0.3508154 -0.6000983 0.1412191), wk = 0.0625000
k( 26) = ( 0.3515866 -0.5996482 0.4255544), wk = 0.0625000
k( 27) = ( 0.3492731 -0.6009985 -0.4274517), wk = 0.0625000
k( 28) = ( 0.3500442 -0.6005484 -0.1431163), wk = 0.0625000
k( 29) = ( 0.3515901 -0.3313556 0.0483432), wk = 0.0625000
k( 30) = ( 0.3523613 -0.3309055 0.3326786), wk = 0.0625000
k( 31) = ( 0.3500477 -0.3322559 -0.5203275), wk = 0.0625000
k( 32) = ( 0.3508189 -0.3318057 -0.2359921), wk = 0.0625000
extrapolated charge 10.74848, renormalised to 10.00000
total cpu time spent up to now is 13.43 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 14.55 secs
total energy = -25.48340597 Ry
Harris-Foulkes estimate = -25.88980743 Ry
estimated scf accuracy < 0.00271788 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-05, avg # of iterations = 3.1
total cpu time spent up to now is 15.32 secs
total energy = -25.48874007 Ry
Harris-Foulkes estimate = -25.48968004 Ry
estimated scf accuracy < 0.00242578 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.43E-05, avg # of iterations = 1.0
total cpu time spent up to now is 15.79 secs
total energy = -25.48862777 Ry
Harris-Foulkes estimate = -25.48883854 Ry
estimated scf accuracy < 0.00056399 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.64E-06, avg # of iterations = 1.0
total cpu time spent up to now is 16.25 secs
total energy = -25.48859156 Ry
Harris-Foulkes estimate = -25.48865494 Ry
estimated scf accuracy < 0.00013559 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.36E-06, avg # of iterations = 2.5
total cpu time spent up to now is 16.79 secs
total energy = -25.48860985 Ry
Harris-Foulkes estimate = -25.48861373 Ry
estimated scf accuracy < 0.00000735 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.35E-08, avg # of iterations = 2.3
total cpu time spent up to now is 17.36 secs
total energy = -25.48861227 Ry
Harris-Foulkes estimate = -25.48861236 Ry
estimated scf accuracy < 0.00000030 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-09, avg # of iterations = 1.7
total cpu time spent up to now is 17.85 secs
End of self-consistent calculation
k = 0.1180 0.0689 0.0490 ( 531 PWs) bands (ev):
-7.6349 0.6493 4.2081 4.2110 5.7401 8.3137 9.1783 9.1966
13.4580
k = 0.1187 0.0693 0.3333 ( 522 PWs) bands (ev):
-6.7271 -1.8794 3.4754 4.2082 6.4762 7.1951 8.3135 10.5233
12.7041
k = 0.1164 0.0680-0.5197 ( 520 PWs) bands (ev):
-5.4463 -3.9915 3.4647 4.0758 5.2013 7.9216 9.0431 10.0223
14.8032
k = 0.1172 0.0684-0.2354 ( 525 PWs) bands (ev):
-7.1262 -1.1202 3.4693 4.6004 5.9311 8.4558 8.7497 10.4549
12.6471
k = 0.1187 0.3376-0.0439 ( 522 PWs) bands (ev):
-6.7271 -1.8793 3.4754 4.2082 6.4761 7.1951 8.3135 10.5232
12.7040
k = 0.1195 0.3381 0.2404 ( 519 PWs) bands (ev):
-6.3979 -1.5520 2.1532 2.8367 4.8356 8.3386 10.1762 10.5374
12.8428
k = 0.1172 0.3367-0.6126 ( 510 PWs) bands (ev):
-5.0460 -3.5394 1.1976 2.4204 5.3792 8.4359 10.8756 12.1370
13.1272
k = 0.1180 0.3372-0.3282 ( 521 PWs) bands (ev):
-5.7687 -3.2430 1.9105 4.2426 5.3501 8.7946 9.6221 10.7204
12.6986
k = 0.1164-0.4686 0.2347 ( 520 PWs) bands (ev):
-5.4462 -3.9914 3.4646 4.0757 5.2012 7.9215 9.0431 10.0221
14.8033
k = 0.1172-0.4682 0.5191 ( 510 PWs) bands (ev):
-5.0460 -3.5394 1.1975 2.4204 5.3792 8.4359 10.8756 12.1370
13.1271
k = 0.1149-0.4695-0.3339 ( 510 PWs) bands (ev):
-5.3009 -3.0404 1.5630 2.3727 3.7174 8.3759 11.8074 13.2715
13.5962
k = 0.1156-0.4691-0.0496 ( 521 PWs) bands (ev):
-5.7614 -3.2542 1.9154 4.2478 5.3440 8.7894 9.6205 10.7097
12.6929
k = 0.1172-0.1999 0.1419 ( 525 PWs) bands (ev):
-7.1262 -1.1201 3.4692 4.6005 5.9310 8.4558 8.7497 10.4550
12.6472
k = 0.1180-0.1994 0.4262 ( 521 PWs) bands (ev):
-5.7687 -3.2430 1.9106 4.2426 5.3502 8.7947 9.6221 10.7204
12.6986
k = 0.1157-0.2008-0.4268 ( 521 PWs) bands (ev):
-5.7614 -3.2543 1.9154 4.2479 5.3440 8.7895 9.6207 10.7097
12.6929
k = 0.1164-0.2003-0.1425 ( 525 PWs) bands (ev):
-7.1237 -1.1251 3.4653 4.6016 5.9409 8.4536 8.7476 10.4450
12.6473
k = 0.3524-0.0626-0.0445 ( 522 PWs) bands (ev):
-6.7265 -1.8728 3.4701 4.2043 6.4652 7.1844 8.3066 10.5385
12.7107
k = 0.3531-0.0622 0.2398 ( 519 PWs) bands (ev):
-6.4025 -1.5415 2.1477 2.8433 4.8321 8.3387 10.1649 10.5422
12.8489
k = 0.3508-0.0635-0.6132 ( 510 PWs) bands (ev):
-5.0546 -3.5320 1.1992 2.4227 5.3832 8.4498 10.8812 12.1237
13.1204
k = 0.3516-0.0631-0.3289 ( 521 PWs) bands (ev):
-5.7635 -3.2502 1.9166 4.2386 5.3499 8.8039 9.6023 10.7093
12.6937
k = 0.3531 0.2061-0.1374 ( 519 PWs) bands (ev):
-6.4025 -1.5415 2.1477 2.8434 4.8321 8.3386 10.1648 10.5421
12.8488
k = 0.3539 0.2066 0.1469 ( 522 PWs) bands (ev):
-6.5921 -1.7765 4.2690 4.2697 4.8357 7.3762 7.3910 8.3319
14.3964
k = 0.3516 0.2052-0.7061 ( 520 PWs) bands (ev):
-5.7545 -2.5524 1.3349 3.3520 4.9033 8.4167 8.8460 11.2794
14.3242
k = 0.3524 0.2057-0.4217 ( 510 PWs) bands (ev):
-5.3152 -3.0255 1.5633 2.3821 3.7195 8.3790 11.8087 13.2632
13.5946
k = 0.3508-0.6001 0.1412 ( 510 PWs) bands (ev):
-5.0546 -3.5320 1.1992 2.4227 5.3831 8.4498 10.8812 12.1238
13.1203
k = 0.3516-0.5996 0.4256 ( 520 PWs) bands (ev):
-5.7545 -2.5524 1.3349 3.3520 4.9033 8.4167 8.8460 11.2794
14.3243
k = 0.3493-0.6010-0.4275 ( 520 PWs) bands (ev):
-5.7524 -2.5492 1.3331 3.3444 4.8912 8.4162 8.8441 11.2950
14.3266
k = 0.3500-0.6005-0.1431 ( 510 PWs) bands (ev):
-5.0498 -3.5340 1.1982 2.4197 5.3814 8.4256 10.8802 12.1255
13.1366
k = 0.3516-0.3314 0.0483 ( 521 PWs) bands (ev):
-5.7635 -3.2501 1.9165 4.2385 5.3499 8.8038 9.6022 10.7093
12.6938
k = 0.3524-0.3309 0.3327 ( 510 PWs) bands (ev):
-5.3152 -3.0255 1.5633 2.3821 3.7196 8.3791 11.8088 13.2631
13.5946
k = 0.3500-0.3323-0.5203 ( 510 PWs) bands (ev):
-5.0498 -3.5340 1.1982 2.4198 5.3815 8.4257 10.8802 12.1254
13.1366
k = 0.3508-0.3318-0.2360 ( 520 PWs) bands (ev):
-5.4356 -3.9990 3.4567 4.0823 5.1874 7.9079 9.0356 10.0311
14.8077
the Fermi energy is 6.5305 ev
! total energy = -25.48861230 Ry
Harris-Foulkes estimate = -25.48861231 Ry
estimated scf accuracy < 8.0E-09 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.02088795 -0.01249704 -0.00888702
atom 2 type 1 force = 0.02088795 0.01249704 0.00888702
Total force = 0.036646 Total SCF correction = 0.000073
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -45.69
-0.00015350 0.00018739 0.00013324 -22.58 27.57 19.60
0.00018739 -0.00036071 0.00008175 27.57 -53.06 12.03
0.00013324 0.00008175 -0.00041752 19.60 12.03 -61.42
Entering Dynamics; it = 4 time = 0.02178 pico-seconds
new lattice vectors (alat unit) :
1.053193482 -0.000998547 -0.000703577
0.532984101 0.912802237 -0.000632356
0.532987490 0.309788206 0.860343585
new unit-cell volume = 285.2599 (a.u.)^3
new positions in cryst coord
As 0.275909823 0.275332662 0.275337639
As -0.275909823 -0.275332662 -0.275337639
new positions in cart coord (alat unit)
As 0.584085876 0.336345114 0.236516739
As -0.584085876 -0.336345114 -0.236516739
Ekin = 0.04765317 Ry T = 1306.4 K Etot = -25.44095914
new unit-cell volume = 285.25992 a.u.^3 ( 42.27116 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053193482 -0.000998547 -0.000703577
0.532984101 0.912802237 -0.000632356
0.532987490 0.309788206 0.860343585
ATOMIC_POSITIONS (crystal)
As 0.275909823 0.275332662 0.275337639
As -0.275909823 -0.275332662 -0.275337639
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1187824 0.0676169 0.0473573), wk = 0.0625000
k( 2) = ( 0.1189765 0.0677047 0.3377870), wk = 0.0625000
k( 3) = ( 0.1183942 0.0674411 -0.5335021), wk = 0.0625000
k( 4) = ( 0.1185883 0.0675290 -0.2430724), wk = 0.0625000
k( 5) = ( 0.1189760 0.3413174 -0.0513153), wk = 0.0625000
k( 6) = ( 0.1191701 0.3414052 0.2391144), wk = 0.0625000
k( 7) = ( 0.1185878 0.3411416 -0.6321747), wk = 0.0625000
k( 8) = ( 0.1187819 0.3412295 -0.3417450), wk = 0.0625000
k( 9) = ( 0.1183952 -0.4797841 0.2447026), wk = 0.0625000
k( 10) = ( 0.1185893 -0.4796963 0.5351323), wk = 0.0625000
k( 11) = ( 0.1180070 -0.4799599 -0.3361568), wk = 0.0625000
k( 12) = ( 0.1182011 -0.4798720 -0.0457271), wk = 0.0625000
k( 13) = ( 0.1185888 -0.2060836 0.1460299), wk = 0.0625000
k( 14) = ( 0.1187829 -0.2059958 0.4364596), wk = 0.0625000
k( 15) = ( 0.1182006 -0.2062594 -0.4348294), wk = 0.0625000
k( 16) = ( 0.1183947 -0.2061715 -0.1443997), wk = 0.0625000
k( 17) = ( 0.3559595 -0.0709378 -0.0496851), wk = 0.0625000
k( 18) = ( 0.3561536 -0.0708499 0.2407446), wk = 0.0625000
k( 19) = ( 0.3555713 -0.0711135 -0.6305445), wk = 0.0625000
k( 20) = ( 0.3557654 -0.0710256 -0.3401148), wk = 0.0625000
k( 21) = ( 0.3561531 0.2027627 -0.1483577), wk = 0.0625000
k( 22) = ( 0.3563472 0.2028506 0.1420720), wk = 0.0625000
k( 23) = ( 0.3557649 0.2025870 -0.7292171), wk = 0.0625000
k( 24) = ( 0.3559590 0.2026749 -0.4387874), wk = 0.0625000
k( 25) = ( 0.3555723 -0.6183388 0.1476601), wk = 0.0625000
k( 26) = ( 0.3557664 -0.6182509 0.4380898), wk = 0.0625000
k( 27) = ( 0.3551841 -0.6185145 -0.4331992), wk = 0.0625000
k( 28) = ( 0.3553782 -0.6184266 -0.1427695), wk = 0.0625000
k( 29) = ( 0.3557659 -0.3446383 0.0489875), wk = 0.0625000
k( 30) = ( 0.3559600 -0.3445504 0.3394172), wk = 0.0625000
k( 31) = ( 0.3553777 -0.3448140 -0.5318719), wk = 0.0625000
k( 32) = ( 0.3555718 -0.3447261 -0.2414422), wk = 0.0625000
extrapolated charge 9.50347, renormalised to 10.00000
total cpu time spent up to now is 18.19 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 19.29 secs
total energy = -25.49454181 Ry
Harris-Foulkes estimate = -25.21952532 Ry
estimated scf accuracy < 0.00268019 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 2.8
total cpu time spent up to now is 19.99 secs
total energy = -25.49723057 Ry
Harris-Foulkes estimate = -25.49778036 Ry
estimated scf accuracy < 0.00121551 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.22E-05, avg # of iterations = 1.0
total cpu time spent up to now is 20.46 secs
total energy = -25.49723393 Ry
Harris-Foulkes estimate = -25.49731779 Ry
estimated scf accuracy < 0.00015832 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-06, avg # of iterations = 2.0
total cpu time spent up to now is 20.98 secs
total energy = -25.49725832 Ry
Harris-Foulkes estimate = -25.49725880 Ry
estimated scf accuracy < 0.00000103 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-08, avg # of iterations = 3.1
total cpu time spent up to now is 21.62 secs
total energy = -25.49725992 Ry
Harris-Foulkes estimate = -25.49726010 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-09, avg # of iterations = 1.4
total cpu time spent up to now is 22.09 secs
End of self-consistent calculation
k = 0.1188 0.0676 0.0474 ( 531 PWs) bands (ev):
-7.3392 1.3000 4.9288 5.0147 6.1801 9.2175 9.8901 9.9926
14.0218
k = 0.1190 0.0677 0.3378 ( 522 PWs) bands (ev):
-6.3722 -1.3152 3.7763 5.0344 7.3580 7.7804 8.7005 11.3748
13.3237
k = 0.1184 0.0674-0.5335 ( 520 PWs) bands (ev):
-4.9514 -3.5737 4.1913 4.3964 5.7724 8.6944 9.3692 10.3042
15.4017
k = 0.1186 0.0675-0.2431 ( 525 PWs) bands (ev):
-6.7929 -0.4260 4.1816 5.0300 6.3757 9.0852 9.5247 11.0060
13.1000
k = 0.1190 0.3413-0.0513 ( 522 PWs) bands (ev):
-6.3688 -1.3051 3.7714 5.0212 7.3397 7.7691 8.6903 11.3737
13.3163
k = 0.1192 0.3414 0.2391 ( 519 PWs) bands (ev):
-6.0302 -0.9755 2.5839 3.4808 5.0899 9.4066 11.1213 11.3997
13.3401
k = 0.1186 0.3411-0.6322 ( 510 PWs) bands (ev):
-4.5689 -2.9828 1.5750 2.6832 5.8565 9.2921 11.7899 12.9721
13.6369
k = 0.1188 0.3412-0.3417 ( 521 PWs) bands (ev):
-5.3238 -2.7015 2.4404 4.5551 5.7789 9.2227 10.5274 11.4422
13.2257
k = 0.1184-0.4798 0.2447 ( 520 PWs) bands (ev):
-4.9424 -3.5685 4.1749 4.3891 5.7571 8.6740 9.3578 10.2937
15.4193
k = 0.1186-0.4797 0.5351 ( 510 PWs) bands (ev):
-4.5640 -2.9832 1.5702 2.6821 5.8560 9.2768 11.7854 12.9668
13.6326
k = 0.1180-0.4800-0.3362 ( 510 PWs) bands (ev):
-4.8832 -2.3438 1.7235 2.9888 3.9768 9.2041 12.4722 13.9130
14.2463
k = 0.1182-0.4799-0.0457 ( 521 PWs) bands (ev):
-5.3495 -2.6441 2.4208 4.5140 5.8066 9.1817 10.4697 11.5057
13.2350
k = 0.1186-0.2061 0.1460 ( 525 PWs) bands (ev):
-6.7915 -0.4192 4.1649 5.0346 6.3707 9.0843 9.5138 11.0049
13.1002
k = 0.1188-0.2060 0.4365 ( 521 PWs) bands (ev):
-5.3258 -2.7067 2.4449 4.5615 5.7869 9.2204 10.5438 11.4462
13.2249
k = 0.1182-0.2063-0.4348 ( 521 PWs) bands (ev):
-5.3551 -2.6481 2.4223 4.5239 5.8165 9.1936 10.5005 11.5152
13.2401
k = 0.1184-0.2062-0.1444 ( 525 PWs) bands (ev):
-6.8004 -0.3721 4.1352 5.0388 6.3112 9.0495 9.5336 11.0610
13.1256
k = 0.3560-0.0709-0.0497 ( 522 PWs) bands (ev):
-6.3623 -1.3154 3.7927 4.9995 7.3537 7.7859 8.7047 11.2613
13.2962
k = 0.3562-0.0708 0.2407 ( 519 PWs) bands (ev):
-6.0049 -1.0309 2.5909 3.4937 5.0962 9.3951 11.1455 11.3495
13.2922
k = 0.3556-0.0711-0.6305 ( 510 PWs) bands (ev):
-4.5244 -3.0126 1.5750 2.6573 5.8131 9.2301 11.7828 13.0481
13.6529
k = 0.3558-0.0710-0.3401 ( 521 PWs) bands (ev):
-5.3358 -2.6512 2.3986 4.5491 5.7613 9.1269 10.5326 11.5100
13.2227
k = 0.3562 0.2028-0.1484 ( 519 PWs) bands (ev):
-6.0047 -1.0297 2.5826 3.5096 5.0916 9.3892 11.1337 11.3417
13.2912
k = 0.3563 0.2029 0.1421 ( 522 PWs) bands (ev):
-6.1986 -1.6437 5.0719 5.1200 6.0166 7.9391 8.0051 8.9895
15.1497
k = 0.3558 0.2026-0.7292 ( 520 PWs) bands (ev):
-5.2662 -2.2677 1.7446 4.0597 5.4534 9.4538 9.5276 12.3396
14.8029
k = 0.3560 0.2027-0.4388 ( 510 PWs) bands (ev):
-4.8198 -2.4263 1.7265 3.0076 3.9350 9.1934 12.4485 13.8956
14.3369
k = 0.3556-0.6183 0.1477 ( 510 PWs) bands (ev):
-4.5215 -3.0081 1.5731 2.6515 5.8020 9.2174 11.7876 13.0465
13.6483
k = 0.3558-0.6183 0.4381 ( 520 PWs) bands (ev):
-5.2635 -2.2657 1.7488 4.0467 5.4422 9.4588 9.5177 12.3474
14.8256
k = 0.3552-0.6185-0.4332 ( 520 PWs) bands (ev):
-5.2676 -2.2774 1.7721 4.0469 5.4717 9.4824 9.4981 12.2804
14.8875
k = 0.3554-0.6184-0.1428 ( 510 PWs) bands (ev):
-4.5346 -2.9998 1.5644 2.6697 5.8023 9.3040 11.7677 13.0259
13.5710
k = 0.3558-0.3446 0.0490 ( 521 PWs) bands (ev):
-5.3322 -2.6526 2.4019 4.5455 5.7595 9.1127 10.5179 11.5039
13.2175
k = 0.3560-0.3446 0.3394 ( 510 PWs) bands (ev):
-4.8160 -2.4266 1.7268 2.9901 3.9424 9.1938 12.4497 13.8881
14.3351
k = 0.3554-0.3448-0.5319 ( 510 PWs) bands (ev):
-4.5325 -3.0048 1.5614 2.6745 5.8127 9.3012 11.7593 13.0225
13.5708
k = 0.3556-0.3447-0.2414 ( 520 PWs) bands (ev):
-4.9768 -3.5119 4.1685 4.3408 5.7829 8.6971 9.3608 10.2137
15.4652
the Fermi energy is 7.7198 ev
! total energy = -25.49725996 Ry
Harris-Foulkes estimate = -25.49725996 Ry
estimated scf accuracy < 5.0E-09 Ry
convergence has been achieved in 6 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00964441 -0.00424655 -0.00282757
atom 2 type 1 force = 0.00964441 0.00424655 0.00282757
Total force = 0.015430 Total SCF correction = 0.000049
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -22.01
-0.00003831 0.00009976 0.00006956 -5.64 14.67 10.23
0.00009976 -0.00019333 0.00002371 14.67 -28.44 3.49
0.00006956 0.00002371 -0.00021732 10.23 3.49 -31.97
Entering Dynamics; it = 5 time = 0.02904 pico-seconds
new lattice vectors (alat unit) :
1.055084685 0.004362977 0.003068063
0.549663110 0.912576131 0.002895041
0.549642951 0.319014654 0.859496477
new unit-cell volume = 283.7247 (a.u.)^3
new positions in cryst coord
As 0.266718781 0.275329663 0.277246332
As -0.266718781 -0.275329663 -0.277246332
new positions in cart coord (alat unit)
As 0.585135952 0.340868609 0.239907646
As -0.585135952 -0.340868609 -0.239907646
Ekin = 0.02805434 Ry T = 1225.9 K Etot = -25.46920561
new unit-cell volume = 283.72474 a.u.^3 ( 42.04367 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.055084685 0.004362977 0.003068063
0.549663110 0.912576131 0.002895041
0.549642951 0.319014654 0.859496477
ATOMIC_POSITIONS (crystal)
As 0.266718781 0.275329663 0.277246332
As -0.266718781 -0.275329663 -0.277246332
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1180697 0.0657146 0.0455381), wk = 0.0625000
k( 2) = ( 0.1172236 0.0652993 0.3371014), wk = 0.0625000
k( 3) = ( 0.1197620 0.0665452 -0.5375883), wk = 0.0625000
k( 4) = ( 0.1189159 0.0661299 -0.2460251), wk = 0.0625000
k( 5) = ( 0.1172285 0.3404929 -0.0559118), wk = 0.0625000
k( 6) = ( 0.1163824 0.3400776 0.2356514), wk = 0.0625000
k( 7) = ( 0.1189207 0.3413235 -0.6390383), wk = 0.0625000
k( 8) = ( 0.1180746 0.3409082 -0.3474751), wk = 0.0625000
k( 9) = ( 0.1197523 -0.4838420 0.2484381), wk = 0.0625000
k( 10) = ( 0.1189061 -0.4842573 0.5400013), wk = 0.0625000
k( 11) = ( 0.1214445 -0.4830113 -0.3346883), wk = 0.0625000
k( 12) = ( 0.1205984 -0.4834267 -0.0431251), wk = 0.0625000
k( 13) = ( 0.1189110 -0.2090637 0.1469881), wk = 0.0625000
k( 14) = ( 0.1180649 -0.2094790 0.4385513), wk = 0.0625000
k( 15) = ( 0.1206032 -0.2082330 -0.4361383), wk = 0.0625000
k( 16) = ( 0.1197571 -0.2086484 -0.1445751), wk = 0.0625000
k( 17) = ( 0.3558966 -0.0772191 -0.0534988), wk = 0.0625000
k( 18) = ( 0.3550505 -0.0776345 0.2380644), wk = 0.0625000
k( 19) = ( 0.3575888 -0.0763885 -0.6366252), wk = 0.0625000
k( 20) = ( 0.3567427 -0.0768038 -0.3450620), wk = 0.0625000
k( 21) = ( 0.3550553 0.1975591 -0.1549488), wk = 0.0625000
k( 22) = ( 0.3542092 0.1971438 0.1366144), wk = 0.0625000
k( 23) = ( 0.3567476 0.1983898 -0.7380752), wk = 0.0625000
k( 24) = ( 0.3559014 0.1979745 -0.4465120), wk = 0.0625000
k( 25) = ( 0.3575791 -0.6267757 0.1494012), wk = 0.0625000
k( 26) = ( 0.3567330 -0.6271910 0.4409644), wk = 0.0625000
k( 27) = ( 0.3592713 -0.6259451 -0.4337252), wk = 0.0625000
k( 28) = ( 0.3584252 -0.6263604 -0.1421620), wk = 0.0625000
k( 29) = ( 0.3567378 -0.3519974 0.0479512), wk = 0.0625000
k( 30) = ( 0.3558917 -0.3524128 0.3395144), wk = 0.0625000
k( 31) = ( 0.3584301 -0.3511668 -0.5351752), wk = 0.0625000
k( 32) = ( 0.3575840 -0.3515821 -0.2436120), wk = 0.0625000
extrapolated charge 9.94589, renormalised to 10.00000
total cpu time spent up to now is 22.43 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 5.2
total cpu time spent up to now is 23.51 secs
total energy = -25.49848261 Ry
Harris-Foulkes estimate = -25.46794358 Ry
estimated scf accuracy < 0.00022798 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.28E-06, avg # of iterations = 2.0
total cpu time spent up to now is 24.08 secs
total energy = -25.49855274 Ry
Harris-Foulkes estimate = -25.49857050 Ry
estimated scf accuracy < 0.00003627 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.63E-07, avg # of iterations = 1.6
total cpu time spent up to now is 24.56 secs
total energy = -25.49855723 Ry
Harris-Foulkes estimate = -25.49855752 Ry
estimated scf accuracy < 0.00000153 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.53E-08, avg # of iterations = 2.3
total cpu time spent up to now is 25.13 secs
End of self-consistent calculation
k = 0.1181 0.0657 0.0455 ( 531 PWs) bands (ev):
-7.2855 1.2708 5.1889 5.2268 6.1206 9.4453 9.9943 10.1336
14.0760
k = 0.1172 0.0653 0.3371 ( 522 PWs) bands (ev):
-6.3209 -1.2255 3.7661 5.2232 7.5363 7.8392 8.7530 11.3631
13.5774
k = 0.1198 0.0665-0.5376 ( 520 PWs) bands (ev):
-4.9194 -3.4137 4.3178 4.4313 5.8328 8.8060 9.3310 10.0708
15.1592
k = 0.1189 0.0661-0.2460 ( 525 PWs) bands (ev):
-6.7301 -0.2826 4.3791 4.9357 6.4398 8.9681 9.6765 10.9976
13.1441
k = 0.1172 0.3405-0.0559 ( 522 PWs) bands (ev):
-6.3082 -1.2128 3.7353 5.2168 7.5084 7.8169 8.7029 11.3937
13.5214
k = 0.1164 0.3401 0.2357 ( 519 PWs) bands (ev):
-5.9658 -1.0152 2.6967 3.7267 5.0372 9.8624 11.3316 11.5167
13.2109
k = 0.1189 0.3413-0.6390 ( 510 PWs) bands (ev):
-4.4779 -2.9124 1.6492 2.6746 5.9441 9.4269 12.0604 13.1212
13.5116
k = 0.1181 0.3409-0.3475 ( 521 PWs) bands (ev):
-5.2581 -2.5384 2.4855 4.5508 5.7931 9.0649 10.6286 11.6881
13.1837
k = 0.1198-0.4838 0.2484 ( 520 PWs) bands (ev):
-4.8613 -3.4499 4.2798 4.4134 5.8086 8.7685 9.2897 10.0567
15.2054
k = 0.1189-0.4843 0.5400 ( 510 PWs) bands (ev):
-4.4439 -2.9457 1.6479 2.6649 5.9596 9.3661 12.1090 13.1209
13.4597
k = 0.1214-0.4830-0.3347 ( 510 PWs) bands (ev):
-4.7398 -2.3711 1.7555 3.2095 3.9053 9.5258 12.4375 13.6954
14.2476
k = 0.1206-0.4834-0.0431 ( 521 PWs) bands (ev):
-5.2453 -2.5539 2.5724 4.4365 5.7986 9.0237 10.5527 11.6686
13.2872
k = 0.1189-0.2091 0.1470 ( 525 PWs) bands (ev):
-6.7235 -0.2818 4.3499 4.9683 6.3976 8.9866 9.6726 10.9729
13.1038
k = 0.1181-0.2095 0.4386 ( 521 PWs) bands (ev):
-5.2647 -2.5476 2.4863 4.5755 5.8278 9.0363 10.6627 11.7326
13.1501
k = 0.1206-0.2082-0.4361 ( 521 PWs) bands (ev):
-5.2712 -2.5376 2.5444 4.4708 5.8492 9.0164 10.6130 11.7509
13.2559
k = 0.1198-0.2086-0.1446 ( 525 PWs) bands (ev):
-6.7262 -0.2634 4.3728 5.0508 6.1339 9.0018 9.8330 10.9868
12.9796
k = 0.3559-0.0772-0.0535 ( 522 PWs) bands (ev):
-6.2742 -1.2684 3.6584 5.3267 7.6389 7.8101 8.5781 11.3203
13.3210
k = 0.3551-0.0776 0.2381 ( 519 PWs) bands (ev):
-5.9368 -1.0228 2.6847 3.6966 5.0418 9.6535 11.3314 11.5172
13.3256
k = 0.3576-0.0764-0.6366 ( 510 PWs) bands (ev):
-4.4894 -2.8107 1.6332 2.6223 5.7300 9.4571 11.8128 13.1005
13.7300
k = 0.3567-0.0768-0.3451 ( 521 PWs) bands (ev):
-5.2268 -2.5406 2.5616 4.4654 5.6114 9.0281 10.6567 11.5435
13.3900
k = 0.3551 0.1976-0.1549 ( 519 PWs) bands (ev):
-5.9405 -1.0049 2.6656 3.7185 5.0313 9.6114 11.3036 11.5144
13.3653
k = 0.3542 0.1971 0.1366 ( 522 PWs) bands (ev):
-6.1408 -1.8048 5.2624 5.4817 6.4167 7.9847 8.2116 9.1018
15.2185
k = 0.3567 0.1984-0.7381 ( 520 PWs) bands (ev):
-5.2011 -2.3149 1.8889 4.2568 5.5328 9.6391 9.7518 12.5580
14.7734
k = 0.3559 0.1980-0.4465 ( 510 PWs) bands (ev):
-4.7720 -2.2035 1.6019 3.2132 3.8593 9.2994 12.4219 13.8972
14.3161
k = 0.3576-0.6268 0.1494 ( 510 PWs) bands (ev):
-4.4790 -2.8045 1.6324 2.6055 5.6976 9.4275 11.8421 13.0865
13.7224
k = 0.3567-0.6272 0.4410 ( 520 PWs) bands (ev):
-5.1862 -2.3237 1.8834 4.2454 5.5160 9.6250 9.7527 12.5863
14.8025
k = 0.3593-0.6259-0.4337 ( 520 PWs) bands (ev):
-5.1521 -2.4099 1.8469 4.3276 5.6373 9.5348 9.8316 12.5333
14.8318
k = 0.3584-0.6264-0.1422 ( 510 PWs) bands (ev):
-4.3992 -2.9437 1.6522 2.6146 5.7893 9.4307 12.0903 13.0848
13.4587
k = 0.3567-0.3520 0.0480 ( 521 PWs) bands (ev):
-5.2071 -2.5667 2.5914 4.4555 5.5944 9.0083 10.6327 11.4977
13.3907
k = 0.3559-0.3524 0.3395 ( 510 PWs) bands (ev):
-4.7378 -2.2560 1.6287 3.1834 3.8653 9.3273 12.4138 13.8449
14.3244
k = 0.3584-0.3512-0.5352 ( 510 PWs) bands (ev):
-4.3737 -2.9846 1.6515 2.6216 5.8357 9.3965 12.1133 13.0834
13.4361
k = 0.3576-0.3516-0.2436 ( 520 PWs) bands (ev):
-4.7482 -3.5638 4.1620 4.4169 5.9096 8.8056 9.2327 9.9592
15.3688
the Fermi energy is 7.7586 ev
! total energy = -25.49855749 Ry
Harris-Foulkes estimate = -25.49855755 Ry
estimated scf accuracy < 0.00000009 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00391065 -0.00201351 -0.00189884
atom 2 type 1 force = -0.00391065 0.00201351 0.00189884
Total force = 0.006775 Total SCF correction = 0.000275
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -22.05
-0.00011072 0.00003272 0.00002803 -16.29 4.81 4.12
0.00003272 -0.00016059 0.00000165 4.81 -23.62 0.24
0.00002803 0.00000165 -0.00017830 4.12 0.24 -26.23
Entering Dynamics; it = 6 time = 0.03630 pico-seconds
new lattice vectors (alat unit) :
1.057860757 0.010286603 0.007120510
0.567268634 0.911287964 0.006486662
0.567128507 0.317443653 0.857281494
new unit-cell volume = 281.4371 (a.u.)^3
new positions in cryst coord
As 0.266827854 0.275382610 0.277283069
As -0.266827854 -0.275382610 -0.277283069
new positions in cart coord (alat unit)
As 0.595737766 0.341719360 0.241395908
As -0.595737766 -0.341719360 -0.241395908
Ekin = 0.01813955 Ry T = 1108.0 K Etot = -25.48041793
new unit-cell volume = 281.43706 a.u.^3 ( 41.70467 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.057860757 0.010286603 0.007120510
0.567268634 0.911287964 0.006486662
0.567128507 0.317443653 0.857281494
ATOMIC_POSITIONS (crystal)
As 0.266827854 0.275382610 0.277283069
As -0.266827854 -0.275382610 -0.277283069
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1172417 0.0638691 0.0445992), wk = 0.0625000
k( 2) = ( 0.1152763 0.0630052 0.3378387), wk = 0.0625000
k( 3) = ( 0.1211726 0.0655968 -0.5418800), wk = 0.0625000
k( 4) = ( 0.1192071 0.0647330 -0.2486404), wk = 0.0625000
k( 5) = ( 0.1152347 0.3401743 -0.0563864), wk = 0.0625000
k( 6) = ( 0.1132693 0.3393104 0.2368531), wk = 0.0625000
k( 7) = ( 0.1191655 0.3419020 -0.6428656), wk = 0.0625000
k( 8) = ( 0.1172001 0.3410382 -0.3496260), wk = 0.0625000
k( 9) = ( 0.1212558 -0.4887413 0.2465703), wk = 0.0625000
k( 10) = ( 0.1192904 -0.4896051 0.5398099), wk = 0.0625000
k( 11) = ( 0.1251866 -0.4870135 -0.3399088), wk = 0.0625000
k( 12) = ( 0.1232212 -0.4878774 -0.0466693), wk = 0.0625000
k( 13) = ( 0.1192488 -0.2124361 0.1455847), wk = 0.0625000
k( 14) = ( 0.1172834 -0.2133000 0.4388243), wk = 0.0625000
k( 15) = ( 0.1231796 -0.2107084 -0.4408944), wk = 0.0625000
k( 16) = ( 0.1212142 -0.2115722 -0.1476548), wk = 0.0625000
k( 17) = ( 0.3556977 -0.0838340 -0.0584565), wk = 0.0625000
k( 18) = ( 0.3537323 -0.0846979 0.2347830), wk = 0.0625000
k( 19) = ( 0.3596285 -0.0821063 -0.6449357), wk = 0.0625000
k( 20) = ( 0.3576631 -0.0829702 -0.3516961), wk = 0.0625000
k( 21) = ( 0.3536906 0.1924712 -0.1594421), wk = 0.0625000
k( 22) = ( 0.3517252 0.1916073 0.1337975), wk = 0.0625000
k( 23) = ( 0.3576214 0.1941989 -0.7459213), wk = 0.0625000
k( 24) = ( 0.3556560 0.1933350 -0.4526817), wk = 0.0625000
k( 25) = ( 0.3597118 -0.6364444 0.1435146), wk = 0.0625000
k( 26) = ( 0.3577463 -0.6373083 0.4367542), wk = 0.0625000
k( 27) = ( 0.3636426 -0.6347167 -0.4429645), wk = 0.0625000
k( 28) = ( 0.3616772 -0.6355805 -0.1497249), wk = 0.0625000
k( 29) = ( 0.3577047 -0.3601392 0.0425291), wk = 0.0625000
k( 30) = ( 0.3557393 -0.3610031 0.3357686), wk = 0.0625000
k( 31) = ( 0.3616355 -0.3584115 -0.5439501), wk = 0.0625000
k( 32) = ( 0.3596701 -0.3592754 -0.2507105), wk = 0.0625000
extrapolated charge 9.91872, renormalised to 10.00000
total cpu time spent up to now is 25.47 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 4.7
total cpu time spent up to now is 26.48 secs
total energy = -25.49871971 Ry
Harris-Foulkes estimate = -25.45267738 Ry
estimated scf accuracy < 0.00007297 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.30E-07, avg # of iterations = 2.8
total cpu time spent up to now is 27.12 secs
total energy = -25.49878831 Ry
Harris-Foulkes estimate = -25.49880557 Ry
estimated scf accuracy < 0.00003763 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.76E-07, avg # of iterations = 1.1
total cpu time spent up to now is 27.59 secs
total energy = -25.49879089 Ry
Harris-Foulkes estimate = -25.49879215 Ry
estimated scf accuracy < 0.00000340 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 1.0
total cpu time spent up to now is 28.05 secs
total energy = -25.49879078 Ry
Harris-Foulkes estimate = -25.49879113 Ry
estimated scf accuracy < 0.00000066 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.58E-09, avg # of iterations = 2.9
total cpu time spent up to now is 28.67 secs
End of self-consistent calculation
k = 0.1172 0.0639 0.0446 ( 531 PWs) bands (ev):
-7.2765 1.3456 5.3674 5.3926 6.1617 9.5573 10.0902 10.3014
14.2950
k = 0.1153 0.0630 0.3378 ( 522 PWs) bands (ev):
-6.3081 -1.1218 3.7355 5.3410 7.7763 7.9787 8.9620 11.4332
13.7448
k = 0.1212 0.0656-0.5419 ( 520 PWs) bands (ev):
-4.8816 -3.3276 4.3101 4.5157 6.0010 8.9462 9.4928 10.0017
15.0555
k = 0.1192 0.0647-0.2486 ( 525 PWs) bands (ev):
-6.7052 -0.1435 4.5279 4.9411 6.4255 9.0528 9.7883 11.1193
13.2549
k = 0.1152 0.3402-0.0564 ( 522 PWs) bands (ev):
-6.2982 -1.1158 3.7074 5.3441 7.7593 7.9657 8.9201 11.4687
13.6964
k = 0.1133 0.3393 0.2369 ( 519 PWs) bands (ev):
-5.9497 -0.9545 2.7694 3.8302 5.1755 10.0253 11.6083 11.7030
13.4024
k = 0.1192 0.3419-0.6429 ( 510 PWs) bands (ev):
-4.4292 -2.8329 1.7166 2.6982 6.0282 9.6397 12.1757 13.2656
13.5631
k = 0.1172 0.3410-0.3496 ( 521 PWs) bands (ev):
-5.2317 -2.4163 2.5179 4.6412 5.7705 9.1416 10.8444 11.9185
13.3493
k = 0.1213-0.4887 0.2466 ( 520 PWs) bands (ev):
-4.8282 -3.3707 4.2860 4.5045 5.9867 8.9246 9.4572 9.9992
15.0811
k = 0.1193-0.4896 0.5398 ( 510 PWs) bands (ev):
-4.3973 -2.8675 1.7197 2.6885 6.0438 9.5871 12.2284 13.2629
13.5253
k = 0.1252-0.4870-0.3399 ( 510 PWs) bands (ev):
-4.6384 -2.3420 1.8196 3.2807 3.9534 9.5562 12.5258 13.7863
14.3614
k = 0.1232-0.4879-0.0467 ( 521 PWs) bands (ev):
-5.1759 -2.4831 2.6353 4.5464 5.7548 9.0395 10.7279 11.7906
13.3672
k = 0.1192-0.2124 0.1456 ( 525 PWs) bands (ev):
-6.6991 -0.1495 4.5074 4.9750 6.3910 9.0683 9.7932 11.0957
13.2126
k = 0.1173-0.2133 0.4388 ( 521 PWs) bands (ev):
-5.2358 -2.4221 2.5147 4.6630 5.7963 9.1135 10.8699 11.9523
13.3162
k = 0.1232-0.2107-0.4409 ( 521 PWs) bands (ev):
-5.1988 -2.4606 2.6044 4.5727 5.7959 9.0220 10.7640 11.8701
13.3305
k = 0.1212-0.2116-0.1477 ( 525 PWs) bands (ev):
-6.6861 -0.1168 4.4552 5.0705 6.1583 9.0589 9.8918 11.0512
13.0589
k = 0.3557-0.0838-0.0585 ( 522 PWs) bands (ev):
-6.2498 -1.0976 3.5992 5.3680 7.7608 7.8783 8.7284 11.4451
13.4974
k = 0.3537-0.0847 0.2348 ( 519 PWs) bands (ev):
-5.9398 -0.9279 2.6998 3.9039 5.1439 9.8003 11.5530 11.6917
13.5450
k = 0.3596-0.0821-0.6449 ( 510 PWs) bands (ev):
-4.4826 -2.6903 1.7169 2.6388 5.7852 9.7176 12.0301 13.2281
13.7949
k = 0.3577-0.0830-0.3517 ( 521 PWs) bands (ev):
-5.1601 -2.4248 2.6057 4.5044 5.5594 9.0768 10.7046 11.6744
13.4961
k = 0.3537 0.1925-0.1594 ( 519 PWs) bands (ev):
-5.9450 -0.9095 2.6883 3.9135 5.1354 9.7658 11.5340 11.6956
13.5902
k = 0.3517 0.1916 0.1338 ( 522 PWs) bands (ev):
-6.1788 -1.7781 5.4718 5.6275 6.7014 8.1615 8.4791 9.3463
15.2940
k = 0.3576 0.1942-0.7459 ( 520 PWs) bands (ev):
-5.2394 -2.2360 1.9600 4.4314 5.7512 9.8624 9.9979 12.7416
14.8349
k = 0.3557 0.1933-0.4527 ( 510 PWs) bands (ev):
-4.7463 -2.1244 1.6616 3.3936 3.8889 9.3658 12.5414 14.0663
14.3987
k = 0.3597-0.6364 0.1435 ( 510 PWs) bands (ev):
-4.4763 -2.6863 1.7175 2.6275 5.7616 9.6993 12.0592 13.2107
13.7932
k = 0.3577-0.6373 0.4368 ( 520 PWs) bands (ev):
-5.2266 -2.2448 1.9499 4.4291 5.7417 9.8331 10.0182 12.7678
14.8410
k = 0.3636-0.6347-0.4430 ( 520 PWs) bands (ev):
-5.1771 -2.3012 1.9345 4.4114 5.7691 9.7382 10.0580 12.8197
14.9740
k = 0.3617-0.6356-0.1497 ( 510 PWs) bands (ev):
-4.3671 -2.8157 1.7063 2.6194 5.8421 9.5697 12.2767 13.1398
13.5795
k = 0.3577-0.3601 0.0425 ( 521 PWs) bands (ev):
-5.1410 -2.4535 2.6338 4.5002 5.5440 9.0660 10.6941 11.6286
13.4985
k = 0.3557-0.3610 0.3358 ( 510 PWs) bands (ev):
-4.7109 -2.1811 1.6892 3.3751 3.8891 9.3902 12.5319 14.0181
14.4074
k = 0.3616-0.3584-0.5440 ( 510 PWs) bands (ev):
-4.3406 -2.8550 1.7082 2.6219 5.8801 9.5351 12.3020 13.1417
13.5581
k = 0.3597-0.3593-0.2507 ( 520 PWs) bands (ev):
-4.6405 -3.4791 4.1318 4.4385 5.9651 8.8157 9.3146 9.8968
15.2988
the Fermi energy is 7.8242 ev
! total energy = -25.49879101 Ry
Harris-Foulkes estimate = -25.49879102 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00319110 -0.00281932 -0.00293349
atom 2 type 1 force = -0.00319110 0.00281932 0.00293349
Total force = 0.007313 Total SCF correction = 0.000105
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -12.06
-0.00008557 -0.00004643 -0.00003211 -12.59 -6.83 -4.72
-0.00004643 -0.00007551 0.00001107 -6.83 -11.11 1.63
-0.00003211 0.00001107 -0.00008492 -4.72 1.63 -12.49
Entering Dynamics; it = 7 time = 0.04356 pico-seconds
new lattice vectors (alat unit) :
1.060764688 0.007355942 0.004859131
0.561823496 0.909144634 0.003818901
0.561581405 0.316968820 0.854328069
new unit-cell volume = 281.6429 (a.u.)^3
new positions in cryst coord
As 0.267150922 0.275253315 0.277070148
As -0.267150922 -0.275253315 -0.277070148
new positions in cart coord (alat unit)
As 0.593625487 0.340032818 0.239058091
As -0.593625487 -0.340032818 -0.239058091
Ekin = 0.00762309 Ry T = 967.9 K Etot = -25.49116792
new unit-cell volume = 281.64290 a.u.^3 ( 41.73517 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.060764688 0.007355942 0.004859131
0.561823496 0.909144634 0.003818901
0.561581405 0.316968820 0.854328069
ATOMIC_POSITIONS (crystal)
As 0.267150922 0.275253315 0.277070148
As -0.267150922 -0.275253315 -0.277070148
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1171825 0.0648868 0.0452115), wk = 0.0625000
k( 2) = ( 0.1158401 0.0644828 0.3388714), wk = 0.0625000
k( 3) = ( 0.1198672 0.0656948 -0.5421084), wk = 0.0625000
k( 4) = ( 0.1185248 0.0652908 -0.2484485), wk = 0.0625000
k( 5) = ( 0.1157316 0.3411937 -0.0563490), wk = 0.0625000
k( 6) = ( 0.1143892 0.3407898 0.2373110), wk = 0.0625000
k( 7) = ( 0.1184164 0.3420017 -0.6436688), wk = 0.0625000
k( 8) = ( 0.1170740 0.3415977 -0.3500089), wk = 0.0625000
k( 9) = ( 0.1200841 -0.4877271 0.2483323), wk = 0.0625000
k( 10) = ( 0.1187417 -0.4881310 0.5419922), wk = 0.0625000
k( 11) = ( 0.1227689 -0.4869191 -0.3389875), wk = 0.0625000
k( 12) = ( 0.1214265 -0.4873231 -0.0453276), wk = 0.0625000
k( 13) = ( 0.1186333 -0.2114201 0.1467719), wk = 0.0625000
k( 14) = ( 0.1172909 -0.2118241 0.4404318), wk = 0.0625000
k( 15) = ( 0.1213181 -0.2106122 -0.4405480), wk = 0.0625000
k( 16) = ( 0.1199757 -0.2110162 -0.1468880), wk = 0.0625000
k( 17) = ( 0.3543406 -0.0812426 -0.0564651), wk = 0.0625000
k( 18) = ( 0.3529982 -0.0816465 0.2371948), wk = 0.0625000
k( 19) = ( 0.3570254 -0.0804346 -0.6437849), wk = 0.0625000
k( 20) = ( 0.3556830 -0.0808386 -0.3501250), wk = 0.0625000
k( 21) = ( 0.3528897 0.1950644 -0.1580255), wk = 0.0625000
k( 22) = ( 0.3515474 0.1946604 0.1356344), wk = 0.0625000
k( 23) = ( 0.3555745 0.1958723 -0.7453454), wk = 0.0625000
k( 24) = ( 0.3542321 0.1954684 -0.4516854), wk = 0.0625000
k( 25) = ( 0.3572423 -0.6338564 0.1466557), wk = 0.0625000
k( 26) = ( 0.3558999 -0.6342604 0.4403156), wk = 0.0625000
k( 27) = ( 0.3599271 -0.6330485 -0.4406641), wk = 0.0625000
k( 28) = ( 0.3585847 -0.6334525 -0.1470042), wk = 0.0625000
k( 29) = ( 0.3557914 -0.3575495 0.0450953), wk = 0.0625000
k( 30) = ( 0.3544490 -0.3579535 0.3387552), wk = 0.0625000
k( 31) = ( 0.3584762 -0.3567415 -0.5422245), wk = 0.0625000
k( 32) = ( 0.3571338 -0.3571455 -0.2485646), wk = 0.0625000
extrapolated charge 10.00731, renormalised to 10.00000
total cpu time spent up to now is 29.01 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.09E-08, avg # of iterations = 1.1
total cpu time spent up to now is 30.34 secs
total energy = -25.49894385 Ry
Harris-Foulkes estimate = -25.50309984 Ry
estimated scf accuracy < 0.00000508 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.08E-08, avg # of iterations = 2.0
total cpu time spent up to now is 30.90 secs
total energy = -25.49894507 Ry
Harris-Foulkes estimate = -25.49894534 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.89E-09, avg # of iterations = 1.9
total cpu time spent up to now is 31.40 secs
End of self-consistent calculation
k = 0.1172 0.0649 0.0452 ( 531 PWs) bands (ev):
-7.2720 1.3527 5.3058 5.3882 6.1725 9.5473 10.0654 10.2950
14.2703
k = 0.1158 0.0645 0.3389 ( 522 PWs) bands (ev):
-6.2965 -1.1264 3.7554 5.3088 7.7120 7.9505 8.9093 11.4099
13.6993
k = 0.1199 0.0657-0.5421 ( 520 PWs) bands (ev):
-4.8719 -3.3279 4.3150 4.4788 5.9592 8.9180 9.4443 10.0130
15.1441
k = 0.1185 0.0653-0.2484 ( 525 PWs) bands (ev):
-6.7043 -0.1440 4.4767 4.9668 6.4227 9.0460 9.7689 11.1230
13.2352
k = 0.1157 0.3412-0.0563 ( 522 PWs) bands (ev):
-6.2886 -1.1224 3.7290 5.3185 7.6991 7.9381 8.8747 11.4488
13.6560
k = 0.1144 0.3408 0.2373 ( 519 PWs) bands (ev):
-5.9350 -0.9693 2.7451 3.8462 5.1439 9.9738 11.5526 11.6458
13.3630
k = 0.1184 0.3420-0.6437 ( 510 PWs) bands (ev):
-4.4142 -2.8403 1.7046 2.6837 5.9770 9.5904 12.1697 13.2729
13.5736
k = 0.1171 0.3416-0.3500 ( 521 PWs) bands (ev):
-5.2272 -2.4165 2.5172 4.6062 5.7894 9.0959 10.7678 11.8922
13.3055
k = 0.1201-0.4877 0.2483 ( 520 PWs) bands (ev):
-4.8241 -3.3708 4.2957 4.4756 5.9464 8.9002 9.4166 10.0174
15.1626
k = 0.1187-0.4881 0.5420 ( 510 PWs) bands (ev):
-4.3859 -2.8721 1.7090 2.6745 5.9911 9.5390 12.2220 13.2760
13.5448
k = 0.1228-0.4869-0.3390 ( 510 PWs) bands (ev):
-4.6407 -2.3555 1.8033 3.3051 3.9237 9.5516 12.5260 13.8116
14.4156
k = 0.1214-0.4873-0.0453 ( 521 PWs) bands (ev):
-5.1804 -2.4948 2.6222 4.5434 5.7630 9.0686 10.7423 11.7644
13.3744
k = 0.1186-0.2114 0.1468 ( 525 PWs) bands (ev):
-6.6987 -0.1540 4.4663 4.9938 6.3952 9.0639 9.7740 11.1012
13.1952
k = 0.1173-0.2118 0.4404 ( 521 PWs) bands (ev):
-5.2297 -2.4214 2.5116 4.6263 5.8094 9.0656 10.7924 11.9241
13.2755
k = 0.1213-0.2106-0.4405 ( 521 PWs) bands (ev):
-5.2004 -2.4715 2.5911 4.5654 5.7978 9.0444 10.7699 11.8391
13.3388
k = 0.1200-0.2110-0.1469 ( 525 PWs) bands (ev):
-6.6896 -0.1675 4.4876 5.0622 6.2142 9.0942 9.8936 11.0428
13.0575
k = 0.3543-0.0812-0.0565 ( 522 PWs) bands (ev):
-6.2589 -1.1383 3.6333 5.3988 7.7675 7.8999 8.7273 11.4934
13.4796
k = 0.3530-0.0816 0.2372 ( 519 PWs) bands (ev):
-5.9340 -0.9259 2.7100 3.8475 5.1308 9.7849 11.5200 11.6839
13.5092
k = 0.3570-0.0804-0.6438 ( 510 PWs) bands (ev):
-4.4698 -2.7155 1.6940 2.6565 5.8095 9.6775 11.9832 13.1983
13.7583
k = 0.3557-0.0808-0.3501 ( 521 PWs) bands (ev):
-5.1784 -2.4573 2.6185 4.5211 5.6300 9.1252 10.7347 11.6672
13.4826
k = 0.3529 0.1951-0.1580 ( 519 PWs) bands (ev):
-5.9399 -0.9055 2.7015 3.8503 5.1247 9.7530 11.5042 11.6891
13.5526
k = 0.3515 0.1947 0.1356 ( 522 PWs) bands (ev):
-6.1587 -1.7695 5.4078 5.6207 6.6450 8.1291 8.4132 9.3013
15.3015
k = 0.3556 0.1959-0.7453 ( 520 PWs) bands (ev):
-5.2133 -2.2455 1.9581 4.3801 5.7030 9.8185 9.9479 12.7139
14.8826
k = 0.3542 0.1955-0.4517 ( 510 PWs) bands (ev):
-4.7485 -2.1189 1.6606 3.3303 3.9130 9.3673 12.5492 14.0270
14.3873
k = 0.3572-0.6339 0.1467 ( 510 PWs) bands (ev):
-4.4662 -2.7114 1.6961 2.6468 5.7934 9.6607 12.0079 13.1796
13.7607
k = 0.3559-0.6343 0.4403 ( 520 PWs) bands (ev):
-5.2021 -2.2537 1.9464 4.3820 5.6946 9.7941 9.9665 12.7403
14.8797
k = 0.3599-0.6330-0.4407 ( 520 PWs) bands (ev):
-5.1649 -2.3107 1.9033 4.4214 5.7506 9.7144 10.0259 12.7770
14.8874
k = 0.3586-0.6335-0.1470 ( 510 PWs) bands (ev):
-4.3792 -2.8343 1.7096 2.6345 5.8723 9.5541 12.2417 13.1852
13.5831
k = 0.3558-0.3575 0.0451 ( 521 PWs) bands (ev):
-5.1608 -2.4857 2.6441 4.5194 5.6149 9.1196 10.7326 11.6229
13.4877
k = 0.3544-0.3580 0.3388 ( 510 PWs) bands (ev):
-4.7146 -2.1753 1.6861 3.3183 3.9093 9.3910 12.5432 13.9820
14.4045
k = 0.3585-0.3567-0.5422 ( 510 PWs) bands (ev):
-4.3539 -2.8706 1.7115 2.6352 5.9019 9.5188 12.2697 13.1987
13.5635
k = 0.3571-0.3571-0.2486 ( 520 PWs) bands (ev):
-4.6717 -3.5142 4.1949 4.4769 5.9785 8.8710 9.3382 9.9884
15.2794
the Fermi energy is 7.8458 ev
! total energy = -25.49894517 Ry
Harris-Foulkes estimate = -25.49894518 Ry
estimated scf accuracy < 0.00000003 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00323053 -0.00298253 -0.00284251
atom 2 type 1 force = -0.00323053 0.00298253 0.00284251
Total force = 0.007404 Total SCF correction = 0.000098
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -14.26
-0.00010559 -0.00001886 -0.00000710 -15.53 -2.77 -1.04
-0.00001886 -0.00008825 -0.00000124 -2.77 -12.98 -0.18
-0.00000710 -0.00000124 -0.00009699 -1.04 -0.18 -14.27
Entering Dynamics; it = 8 time = 0.05082 pico-seconds
new lattice vectors (alat unit) :
1.058114838 0.007077124 0.004744584
0.560920968 0.905867499 0.003733982
0.560746987 0.315999545 0.850283893
new unit-cell volume = 278.6591 (a.u.)^3
new positions in cryst coord
As 0.267766558 0.275028022 0.276720458
As -0.267766558 -0.275028022 -0.276720458
new positions in cart coord (alat unit)
As 0.592766915 0.338477502 0.237588339
As -0.592766915 -0.338477502 -0.237588339
Ekin = 0.00042244 Ry T = 831.8 K Etot = -25.49852273
new unit-cell volume = 278.65913 a.u.^3 ( 41.29302 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.058114838 0.007077124 0.004744584
0.560920968 0.905867499 0.003733982
0.560746987 0.315999545 0.850283893
ATOMIC_POSITIONS (crystal)
As 0.267766558 0.275028022 0.276720458
As -0.267766558 -0.275028022 -0.276720458
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1174962 0.0650477 0.0453488), wk = 0.0625000
k( 2) = ( 0.1161759 0.0646491 0.3403870), wk = 0.0625000
k( 3) = ( 0.1201368 0.0658449 -0.5447278), wk = 0.0625000
k( 4) = ( 0.1188165 0.0654463 -0.2496895), wk = 0.0625000
k( 5) = ( 0.1160997 0.3423119 -0.0567727), wk = 0.0625000
k( 6) = ( 0.1147794 0.3419133 0.2382655), wk = 0.0625000
k( 7) = ( 0.1187402 0.3431092 -0.6468493), wk = 0.0625000
k( 8) = ( 0.1174200 0.3427105 -0.3518110), wk = 0.0625000
k( 9) = ( 0.1202893 -0.4894808 0.2495918), wk = 0.0625000
k( 10) = ( 0.1189690 -0.4898794 0.5446300), wk = 0.0625000
k( 11) = ( 0.1229299 -0.4886836 -0.3404848), wk = 0.0625000
k( 12) = ( 0.1216096 -0.4890822 -0.0454465), wk = 0.0625000
k( 13) = ( 0.1188928 -0.2122166 0.1474703), wk = 0.0625000
k( 14) = ( 0.1175725 -0.2126152 0.4425085), wk = 0.0625000
k( 15) = ( 0.1215333 -0.2114193 -0.4426063), wk = 0.0625000
k( 16) = ( 0.1202130 -0.2118180 -0.1475680), wk = 0.0625000
k( 17) = ( 0.3552055 -0.0817226 -0.0568705), wk = 0.0625000
k( 18) = ( 0.3538852 -0.0821212 0.2381678), wk = 0.0625000
k( 19) = ( 0.3578460 -0.0809254 -0.6469471), wk = 0.0625000
k( 20) = ( 0.3565258 -0.0813240 -0.3519088), wk = 0.0625000
k( 21) = ( 0.3538089 0.1955417 -0.1589920), wk = 0.0625000
k( 22) = ( 0.3524886 0.1951430 0.1360463), wk = 0.0625000
k( 23) = ( 0.3564495 0.1963389 -0.7490686), wk = 0.0625000
k( 24) = ( 0.3551292 0.1959403 -0.4540303), wk = 0.0625000
k( 25) = ( 0.3579986 -0.6362511 0.1473725), wk = 0.0625000
k( 26) = ( 0.3566783 -0.6366497 0.4424108), wk = 0.0625000
k( 27) = ( 0.3606391 -0.6354539 -0.4427041), wk = 0.0625000
k( 28) = ( 0.3593189 -0.6358525 -0.1476658), wk = 0.0625000
k( 29) = ( 0.3566020 -0.3589869 0.0452510), wk = 0.0625000
k( 30) = ( 0.3552817 -0.3593855 0.3402893), wk = 0.0625000
k( 31) = ( 0.3592426 -0.3581896 -0.5448256), wk = 0.0625000
k( 32) = ( 0.3579223 -0.3585882 -0.2497873), wk = 0.0625000
extrapolated charge 9.89293, renormalised to 10.00000
total cpu time spent up to now is 31.74 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.0
total cpu time spent up to now is 32.50 secs
total energy = -25.49908279 Ry
Harris-Foulkes estimate = -25.43784473 Ry
estimated scf accuracy < 0.00005602 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.60E-07, avg # of iterations = 3.0
total cpu time spent up to now is 33.25 secs
total energy = -25.49917704 Ry
Harris-Foulkes estimate = -25.49919880 Ry
estimated scf accuracy < 0.00005351 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 33.72 secs
total energy = -25.49917708 Ry
Harris-Foulkes estimate = -25.49918044 Ry
estimated scf accuracy < 0.00000937 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.37E-08, avg # of iterations = 1.0
total cpu time spent up to now is 34.19 secs
total energy = -25.49917619 Ry
Harris-Foulkes estimate = -25.49917754 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.36E-08, avg # of iterations = 2.6
total cpu time spent up to now is 34.76 secs
End of self-consistent calculation
k = 0.1175 0.0650 0.0453 ( 531 PWs) bands (ev):
-7.2243 1.5249 5.4303 5.5069 6.3157 9.7024 10.2318 10.4387
14.4157
k = 0.1162 0.0646 0.3404 ( 522 PWs) bands (ev):
-6.2359 -0.9959 3.8378 5.4229 7.8643 8.1105 9.0448 11.5926
13.8337
k = 0.1201 0.0658-0.5447 ( 520 PWs) bands (ev):
-4.7830 -3.2433 4.4124 4.5748 6.0890 9.0729 9.5832 10.1610
15.2933
k = 0.1188 0.0654-0.2497 ( 525 PWs) bands (ev):
-6.6486 0.0034 4.5821 5.0847 6.5407 9.2094 9.9160 11.2857
13.3715
k = 0.1161 0.3423-0.0568 ( 522 PWs) bands (ev):
-6.2301 -0.9967 3.8150 5.4387 7.8621 8.1037 9.0177 11.6276
13.7959
k = 0.1148 0.3419 0.2383 ( 519 PWs) bands (ev):
-5.8727 -0.8288 2.8235 3.9479 5.2611 10.0978 11.7516 11.8274
13.5511
k = 0.1187 0.3431-0.6468 ( 510 PWs) bands (ev):
-4.3279 -2.7290 1.7744 2.7602 6.0958 9.7575 12.3225 13.4568
13.7511
k = 0.1174 0.3427-0.3518 ( 521 PWs) bands (ev):
-5.1508 -2.3113 2.6038 4.7125 5.9029 9.2425 10.9526 12.0557
13.4561
k = 0.1203-0.4895 0.2496 ( 520 PWs) bands (ev):
-4.7431 -3.2851 4.3972 4.5795 6.0843 9.0654 9.5641 10.1685
15.3039
k = 0.1190-0.4899 0.5446 ( 510 PWs) bands (ev):
-4.3043 -2.7583 1.7807 2.7523 6.1095 9.7165 12.3721 13.4639
13.7285
k = 0.1229-0.4887-0.3405 ( 510 PWs) bands (ev):
-4.5636 -2.2321 1.8778 3.4014 4.0225 9.6545 12.7156 14.0168
14.6323
k = 0.1216-0.4891-0.0454 ( 521 PWs) bands (ev):
-5.1104 -2.3807 2.6978 4.6557 5.8809 9.2204 10.9323 11.9410
13.5242
k = 0.1189-0.2122 0.1475 ( 525 PWs) bands (ev):
-6.6444 -0.0087 4.5816 5.1059 6.5165 9.2257 9.9279 11.2669
13.3358
k = 0.1176-0.2126 0.4425 ( 521 PWs) bands (ev):
-5.1524 -2.3134 2.5964 4.7274 5.9189 9.2162 10.9696 12.0830
13.4304
k = 0.1215-0.2114-0.4426 ( 521 PWs) bands (ev):
-5.1259 -2.3581 2.6685 4.6717 5.9096 9.1939 10.9452 12.0055
13.4873
k = 0.1202-0.2118-0.1476 ( 525 PWs) bands (ev):
-6.6361 -0.0187 4.5960 5.1705 6.3517 9.2491 10.0362 11.2159
13.2106
k = 0.3552-0.0817-0.0569 ( 522 PWs) bands (ev):
-6.2026 -1.0103 3.7289 5.5082 7.9208 8.0698 8.8846 11.6636
13.6358
k = 0.3539-0.0821 0.2382 ( 519 PWs) bands (ev):
-5.8711 -0.7912 2.7924 3.9506 5.2480 9.9277 11.7220 11.8597
13.6821
k = 0.3578-0.0809-0.6469 ( 510 PWs) bands (ev):
-4.3774 -2.6159 1.7643 2.7348 5.9414 9.8349 12.1585 13.3939
13.9154
k = 0.3565-0.0813-0.3519 ( 521 PWs) bands (ev):
-5.1057 -2.3476 2.6942 4.6354 5.7573 9.2640 10.9187 11.8505
13.6181
k = 0.3538 0.1955-0.1590 ( 519 PWs) bands (ev):
-5.8761 -0.7728 2.7883 3.9458 5.2447 9.8981 11.7141 11.8661
13.7215
k = 0.3525 0.1951 0.1360 ( 522 PWs) bands (ev):
-6.1001 -1.6667 5.5368 5.7314 6.8202 8.2819 8.5364 9.4849
15.4610
k = 0.3564 0.1963-0.7491 ( 520 PWs) bands (ev):
-5.1390 -2.1379 2.0312 4.4816 5.8343 9.9750 10.1378 12.9181
15.0415
k = 0.3551 0.1959-0.4540 ( 510 PWs) bands (ev):
-4.6580 -2.0177 1.7468 3.4179 4.0142 9.4881 12.7356 14.2087
14.6079
k = 0.3580-0.6363 0.1474 ( 510 PWs) bands (ev):
-4.3749 -2.6142 1.7674 2.7282 5.9311 9.8248 12.1764 13.3789
13.9182
k = 0.3567-0.6366 0.4424 ( 520 PWs) bands (ev):
-5.1300 -2.1466 2.0180 4.4899 5.8324 9.9562 10.1552 12.9377
15.0289
k = 0.3606-0.6355-0.4427 ( 520 PWs) bands (ev):
-5.0960 -2.1980 1.9800 4.5240 5.8820 9.8814 10.2132 12.9686
15.0393
k = 0.3593-0.6359-0.1477 ( 510 PWs) bands (ev):
-4.2951 -2.7266 1.7794 2.7172 6.0022 9.7295 12.3830 13.3800
13.7627
k = 0.3566-0.3590 0.0453 ( 521 PWs) bands (ev):
-5.0917 -2.3725 2.7161 4.6346 5.7446 9.2639 10.9233 11.8136
13.6278
k = 0.3553-0.3594 0.3403 ( 510 PWs) bands (ev):
-4.6292 -2.0702 1.7707 3.4153 4.0076 9.5119 12.7309 14.1713
14.6258
k = 0.3592-0.3582-0.5448 ( 510 PWs) bands (ev):
-4.2736 -2.7580 1.7824 2.7164 6.0255 9.6986 12.4150 13.3945
13.7466
k = 0.3579-0.3586-0.2498 ( 520 PWs) bands (ev):
-4.6049 -3.4128 4.3017 4.5801 6.1129 9.0379 9.4919 10.1372
15.4120
the Fermi energy is 8.0214 ev
! total energy = -25.49917682 Ry
Harris-Foulkes estimate = -25.49917684 Ry
estimated scf accuracy < 0.00000004 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00115013 -0.00383627 -0.00359303
atom 2 type 1 force = -0.00115013 0.00383627 0.00359303
Total force = 0.007609 Total SCF correction = 0.000140
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -5.43
-0.00005401 -0.00002553 -0.00001359 -7.94 -3.76 -2.00
-0.00002553 -0.00002961 -0.00000772 -3.76 -4.36 -1.14
-0.00001359 -0.00000772 -0.00002716 -2.00 -1.14 -4.00
Entering Dynamics; it = 9 time = 0.05808 pico-seconds
new lattice vectors (alat unit) :
1.057433776 0.006432953 0.004431447
0.559363779 0.902049560 0.003454045
0.559307405 0.314638941 0.845794051
new unit-cell volume = 276.0070 (a.u.)^3
new positions in cryst coord
As 0.268414294 0.274641940 0.276128640
As -0.268414294 -0.274641940 -0.276128640
new positions in cart coord (alat unit)
As 0.591895887 0.336348160 0.235686050
As -0.591895887 -0.336348160 -0.235686050
Ekin = 0.00056790 Ry T = 730.3 K Etot = -25.49860892
new unit-cell volume = 276.00701 a.u.^3 ( 40.90002 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.057433776 0.006432953 0.004431447
0.559363779 0.902049560 0.003454045
0.559307405 0.314638941 0.845794051
ATOMIC_POSITIONS (crystal)
As 0.268414294 0.274641940 0.276128640
As -0.268414294 -0.274641940 -0.276128640
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1176211 0.0654613 0.0456577), wk = 0.0625000
k( 2) = ( 0.1163807 0.0650950 0.3421944), wk = 0.0625000
k( 3) = ( 0.1201021 0.0661937 -0.5474159), wk = 0.0625000
k( 4) = ( 0.1188616 0.0658275 -0.2508791), wk = 0.0625000
k( 5) = ( 0.1163583 0.3437842 -0.0570446), wk = 0.0625000
k( 6) = ( 0.1151179 0.3434180 0.2394922), wk = 0.0625000
k( 7) = ( 0.1188393 0.3445167 -0.6501182), wk = 0.0625000
k( 8) = ( 0.1175988 0.3441504 -0.3535814), wk = 0.0625000
k( 9) = ( 0.1201467 -0.4911847 0.2510621), wk = 0.0625000
k( 10) = ( 0.1189062 -0.4915509 0.5475989), wk = 0.0625000
k( 11) = ( 0.1226277 -0.4904522 -0.3420114), wk = 0.0625000
k( 12) = ( 0.1213872 -0.4908184 -0.0454746), wk = 0.0625000
k( 13) = ( 0.1188839 -0.2128617 0.1483599), wk = 0.0625000
k( 14) = ( 0.1176434 -0.2132279 0.4448967), wk = 0.0625000
k( 15) = ( 0.1213649 -0.2121292 -0.4447137), wk = 0.0625000
k( 16) = ( 0.1201244 -0.2124955 -0.1481769), wk = 0.0625000
k( 17) = ( 0.3553667 -0.0815730 -0.0568616), wk = 0.0625000
k( 18) = ( 0.3541262 -0.0819392 0.2396752), wk = 0.0625000
k( 19) = ( 0.3578477 -0.0808405 -0.6499351), wk = 0.0625000
k( 20) = ( 0.3566072 -0.0812067 -0.3533984), wk = 0.0625000
k( 21) = ( 0.3541039 0.1967500 -0.1595638), wk = 0.0625000
k( 22) = ( 0.3528634 0.1963838 0.1369730), wk = 0.0625000
k( 23) = ( 0.3565849 0.1974825 -0.7526374), wk = 0.0625000
k( 24) = ( 0.3553444 0.1971162 -0.4561006), wk = 0.0625000
k( 25) = ( 0.3578923 -0.6382189 0.1485429), wk = 0.0625000
k( 26) = ( 0.3566518 -0.6385851 0.4450797), wk = 0.0625000
k( 27) = ( 0.3603732 -0.6374864 -0.4445307), wk = 0.0625000
k( 28) = ( 0.3591328 -0.6378526 -0.1479939), wk = 0.0625000
k( 29) = ( 0.3566295 -0.3598959 0.0458407), wk = 0.0625000
k( 30) = ( 0.3553890 -0.3602622 0.3423774), wk = 0.0625000
k( 31) = ( 0.3591104 -0.3591634 -0.5472329), wk = 0.0625000
k( 32) = ( 0.3578700 -0.3595297 -0.2506961), wk = 0.0625000
extrapolated charge 9.90392, renormalised to 10.00000
total cpu time spent up to now is 35.10 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.3
total cpu time spent up to now is 35.91 secs
total energy = -25.49918745 Ry
Harris-Foulkes estimate = -25.44374920 Ry
estimated scf accuracy < 0.00004215 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.21E-07, avg # of iterations = 3.0
total cpu time spent up to now is 36.62 secs
total energy = -25.49926005 Ry
Harris-Foulkes estimate = -25.49927680 Ry
estimated scf accuracy < 0.00004153 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 37.08 secs
total energy = -25.49926002 Ry
Harris-Foulkes estimate = -25.49926268 Ry
estimated scf accuracy < 0.00000742 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.42E-08, avg # of iterations = 1.0
total cpu time spent up to now is 37.54 secs
total energy = -25.49925929 Ry
Harris-Foulkes estimate = -25.49926037 Ry
estimated scf accuracy < 0.00000186 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-08, avg # of iterations = 2.6
total cpu time spent up to now is 38.13 secs
End of self-consistent calculation
k = 0.1176 0.0655 0.0457 ( 531 PWs) bands (ev):
-7.1772 1.6777 5.5295 5.6351 6.4459 9.8515 10.3798 10.5753
14.5247
k = 0.1164 0.0651 0.3422 ( 522 PWs) bands (ev):
-6.1739 -0.8767 3.9136 5.5312 7.9950 8.2490 9.1504 11.7482
13.9512
k = 0.1201 0.0662-0.5474 ( 520 PWs) bands (ev):
-4.6925 -3.1643 4.4962 4.6615 6.1994 9.2088 9.6923 10.2808
15.4437
k = 0.1189 0.0658-0.2509 ( 525 PWs) bands (ev):
-6.5946 0.1432 4.6732 5.1972 6.6409 9.3470 10.0560 11.4330
13.4865
k = 0.1164 0.3438-0.0570 ( 522 PWs) bands (ev):
-6.1704 -0.8828 3.8959 5.5526 8.0041 8.2482 9.1328 11.7756
13.9207
k = 0.1151 0.3434 0.2395 ( 519 PWs) bands (ev):
-5.8070 -0.7103 2.8932 4.0567 5.3560 10.2048 11.9259 11.9798
13.7098
k = 0.1188 0.3445-0.6501 ( 510 PWs) bands (ev):
-4.2376 -2.6264 1.8384 2.8208 6.1822 9.8973 12.4674 13.6317
13.9130
k = 0.1176 0.3442-0.3536 ( 521 PWs) bands (ev):
-5.0759 -2.2074 2.6874 4.7944 6.0051 9.3467 11.0975 12.2076
13.5897
k = 0.1201-0.4912 0.2511 ( 520 PWs) bands (ev):
-4.6632 -3.2022 4.4848 4.6744 6.2039 9.2116 9.6844 10.2900
15.4467
k = 0.1189-0.4916 0.5476 ( 510 PWs) bands (ev):
-4.2201 -2.6518 1.8462 2.8151 6.1947 9.8704 12.5126 13.6405
13.8976
k = 0.1226-0.4905-0.3420 ( 510 PWs) bands (ev):
-4.4860 -2.1206 1.9351 3.5064 4.0966 9.7503 12.8828 14.2042
14.8457
k = 0.1214-0.4908-0.0455 ( 521 PWs) bands (ev):
-5.0421 -2.2757 2.7669 4.7579 5.9818 9.3527 11.1148 12.1009
13.6640
k = 0.1189-0.2129 0.1484 ( 525 PWs) bands (ev):
-6.5920 0.1299 4.6826 5.2117 6.6202 9.3607 10.0737 11.4197
13.4576
k = 0.1176-0.2132 0.4449 ( 521 PWs) bands (ev):
-5.0768 -2.2064 2.6787 4.8027 6.0172 9.3264 11.1050 12.2298
13.5689
k = 0.1214-0.2121-0.4447 ( 521 PWs) bands (ev):
-5.0521 -2.2558 2.7415 4.7672 6.0032 9.3266 11.1118 12.1500
13.6280
k = 0.1201-0.2125-0.1482 ( 525 PWs) bands (ev):
-6.5847 0.1038 4.7166 5.2598 6.4991 9.3938 10.1729 11.3648
13.3478
k = 0.3554-0.0816-0.0569 ( 522 PWs) bands (ev):
-6.1521 -0.9014 3.8229 5.6280 8.0656 8.2331 9.0277 11.8380
13.7892
k = 0.3541-0.0819 0.2397 ( 519 PWs) bands (ev):
-5.8109 -0.6676 2.8754 4.0396 5.3481 10.0684 11.9016 12.0281
13.8302
k = 0.3578-0.0808-0.6499 ( 510 PWs) bands (ev):
-4.2862 -2.5295 1.8261 2.8108 6.0731 9.9746 12.3179 13.5629
14.0369
k = 0.3566-0.0812-0.3534 ( 521 PWs) bands (ev):
-5.0409 -2.2538 2.7739 4.7421 5.8950 9.3997 11.0938 12.0242
13.7382
k = 0.3541 0.1967-0.1596 ( 519 PWs) bands (ev):
-5.8145 -0.6529 2.8762 4.0273 5.3478 10.0428 11.9038 12.0334
13.8628
k = 0.3529 0.1964 0.1370 ( 522 PWs) bands (ev):
-6.0391 -1.5804 5.6523 5.8435 6.9832 8.4186 8.6367 9.6442
15.6086
k = 0.3566 0.1975-0.7526 ( 520 PWs) bands (ev):
-5.0602 -2.0492 2.1034 4.5727 5.9467 10.1056 10.3133 13.1055
15.1968
k = 0.3553 0.1971-0.4561 ( 510 PWs) bands (ev):
-4.5725 -1.9204 1.8236 3.4911 4.1093 9.6092 12.9035 14.3541
14.7975
k = 0.3579-0.6382 0.1485 ( 510 PWs) bands (ev):
-4.2846 -2.5308 1.8299 2.8074 6.0688 9.9722 12.3276 13.5525
14.0394
k = 0.3567-0.6386 0.4451 ( 520 PWs) bands (ev):
-5.0539 -2.0582 2.0896 4.5872 5.9523 10.0925 10.3292 13.1166
15.1759
k = 0.3604-0.6375-0.4445 ( 520 PWs) bands (ev):
-5.0273 -2.1007 2.0471 4.6303 5.9972 10.0330 10.3850 13.1469
15.1444
k = 0.3591-0.6379-0.1480 ( 510 PWs) bands (ev):
-4.2195 -2.6275 1.8477 2.7948 6.1292 9.8842 12.5102 13.5722
13.9308
k = 0.3566-0.3599 0.0458 ( 521 PWs) bands (ev):
-5.0318 -2.2728 2.7906 4.7414 5.8857 9.4052 11.1045 11.9982
13.7524
k = 0.3554-0.3603 0.3424 ( 510 PWs) bands (ev):
-4.5515 -1.9651 1.8447 3.4982 4.1009 9.6320 12.9009 14.3271
14.8137
k = 0.3591-0.3592-0.5472 ( 510 PWs) bands (ev):
-4.2035 -2.6518 1.8516 2.7928 6.1457 9.8600 12.5455 13.5880
13.9168
k = 0.3579-0.3595-0.2507 ( 520 PWs) bands (ev):
-4.5481 -3.3282 4.4186 4.6950 6.2378 9.2077 9.6345 10.2908
15.5059
the Fermi energy is 8.1824 ev
! total energy = -25.49925979 Ry
Harris-Foulkes estimate = -25.49925983 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 5 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00035549 -0.00427916 -0.00394839
atom 2 type 1 force = 0.00035549 0.00427916 0.00394839
Total force = 0.008250 Total SCF correction = 0.000179
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 2.10
-0.00001448 -0.00002809 -0.00001750 -2.13 -4.13 -2.57
-0.00002809 0.00002303 -0.00001175 -4.13 3.39 -1.73
-0.00001750 -0.00001175 0.00003435 -2.57 -1.73 5.05
Entering Dynamics; it = 10 time = 0.06534 pico-seconds
new lattice vectors (alat unit) :
1.056589272 0.005394202 0.003872636
0.557382850 0.902352918 0.002915228
0.557471963 0.313033636 0.847067653
new unit-cell volume = 276.5936 (a.u.)^3
new positions in cryst coord
As 0.269047334 0.274108944 0.275325555
As -0.269047334 -0.274108944 -0.275325555
new positions in cart coord (alat unit)
As 0.590542429 0.334980460 0.235060384
As -0.590542429 -0.334980460 -0.235060384
Ekin = 0.00063993 Ry T = 651.6 K Etot = -25.49861986
new unit-cell volume = 276.59356 a.u.^3 ( 40.98694 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.056589272 0.005394202 0.003872636
0.557382850 0.902352918 0.002915228
0.557471963 0.313033636 0.847067653
ATOMIC_POSITIONS (crystal)
As 0.269047334 0.274108944 0.275325555
As -0.269047334 -0.274108944 -0.275325555
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1178024 0.0656123 0.0457928), wk = 0.0625000
k( 2) = ( 0.1167191 0.0653253 0.3417476), wk = 0.0625000
k( 3) = ( 0.1199689 0.0661863 -0.5461168), wk = 0.0625000
k( 4) = ( 0.1188857 0.0658993 -0.2501620), wk = 0.0625000
k( 5) = ( 0.1167570 0.3436412 -0.0562647), wk = 0.0625000
k( 6) = ( 0.1156738 0.3433542 0.2396901), wk = 0.0625000
k( 7) = ( 0.1189236 0.3442152 -0.6481743), wk = 0.0625000
k( 8) = ( 0.1178403 0.3439282 -0.3522195), wk = 0.0625000
k( 9) = ( 0.1198931 -0.4904455 0.2499079), wk = 0.0625000
k( 10) = ( 0.1188098 -0.4907325 0.5458627), wk = 0.0625000
k( 11) = ( 0.1220596 -0.4898715 -0.3420017), wk = 0.0625000
k( 12) = ( 0.1209764 -0.4901585 -0.0460469), wk = 0.0625000
k( 13) = ( 0.1188477 -0.2124166 0.1478503), wk = 0.0625000
k( 14) = ( 0.1177645 -0.2127036 0.4438051), wk = 0.0625000
k( 15) = ( 0.1210143 -0.2118426 -0.4440592), wk = 0.0625000
k( 16) = ( 0.1199310 -0.2121296 -0.1481045), wk = 0.0625000
k( 17) = ( 0.3555358 -0.0809049 -0.0565188), wk = 0.0625000
k( 18) = ( 0.3544525 -0.0811919 0.2394360), wk = 0.0625000
k( 19) = ( 0.3577023 -0.0803309 -0.6484284), wk = 0.0625000
k( 20) = ( 0.3566191 -0.0806179 -0.3524736), wk = 0.0625000
k( 21) = ( 0.3544904 0.1971240 -0.1585764), wk = 0.0625000
k( 22) = ( 0.3534072 0.1968370 0.1373784), wk = 0.0625000
k( 23) = ( 0.3566570 0.1976980 -0.7504860), wk = 0.0625000
k( 24) = ( 0.3555737 0.1974110 -0.4545312), wk = 0.0625000
k( 25) = ( 0.3576265 -0.6369627 0.1475962), wk = 0.0625000
k( 26) = ( 0.3565432 -0.6372497 0.4435510), wk = 0.0625000
k( 27) = ( 0.3597930 -0.6363887 -0.4443134), wk = 0.0625000
k( 28) = ( 0.3587098 -0.6366757 -0.1483586), wk = 0.0625000
k( 29) = ( 0.3565811 -0.3589338 0.0455387), wk = 0.0625000
k( 30) = ( 0.3554979 -0.3592208 0.3414935), wk = 0.0625000
k( 31) = ( 0.3587477 -0.3583598 -0.5463709), wk = 0.0625000
k( 32) = ( 0.3576644 -0.3586468 -0.2504161), wk = 0.0625000
extrapolated charge 10.02121, renormalised to 10.00000
total cpu time spent up to now is 38.47 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.98E-08, avg # of iterations = 1.0
total cpu time spent up to now is 39.70 secs
total energy = -25.49937038 Ry
Harris-Foulkes estimate = -25.51164246 Ry
estimated scf accuracy < 0.00000696 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.96E-08, avg # of iterations = 2.0
total cpu time spent up to now is 40.28 secs
total energy = -25.49937474 Ry
Harris-Foulkes estimate = -25.49937566 Ry
estimated scf accuracy < 0.00000185 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 1.3
total cpu time spent up to now is 40.75 secs
total energy = -25.49937491 Ry
Harris-Foulkes estimate = -25.49937496 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-09, avg # of iterations = 1.8
total cpu time spent up to now is 41.25 secs
End of self-consistent calculation
k = 0.1178 0.0656 0.0458 ( 531 PWs) bands (ev):
-7.1758 1.6464 5.5196 5.5876 6.4216 9.8394 10.3690 10.5266
14.4881
k = 0.1167 0.0653 0.3417 ( 522 PWs) bands (ev):
-6.1732 -0.9139 3.9096 5.5372 7.9659 8.2152 9.0840 11.7275
13.9072
k = 0.1200 0.0662-0.5461 ( 520 PWs) bands (ev):
-4.6911 -3.1998 4.4952 4.6593 6.1716 9.1928 9.6422 10.2727
15.4404
k = 0.1189 0.0659-0.2502 ( 525 PWs) bands (ev):
-6.5970 0.1041 4.6631 5.1887 6.6246 9.3142 10.0577 11.3902
13.4388
k = 0.1168 0.3436-0.0563 ( 522 PWs) bands (ev):
-6.1694 -0.9178 3.8953 5.5515 7.9723 8.2130 9.0670 11.7443
13.8807
k = 0.1157 0.3434 0.2397 ( 519 PWs) bands (ev):
-5.8042 -0.7322 2.8932 4.0159 5.3156 10.1699 11.8775 11.9424
13.6597
k = 0.1189 0.3442-0.6482 ( 510 PWs) bands (ev):
-4.2396 -2.6480 1.8249 2.8096 6.1551 9.8493 12.4249 13.5988
13.8851
k = 0.1178 0.3439-0.3522 ( 521 PWs) bands (ev):
-5.0813 -2.2365 2.6923 4.7644 5.9982 9.3198 11.0708 12.1624
13.5765
k = 0.1199-0.4904 0.2499 ( 520 PWs) bands (ev):
-4.6667 -3.2275 4.4821 4.6663 6.1748 9.1930 9.6328 10.2745
15.4490
k = 0.1188-0.4907 0.5459 ( 510 PWs) bands (ev):
-4.2247 -2.6688 1.8298 2.8058 6.1657 9.8290 12.4607 13.6027
13.8676
k = 0.1221-0.4899-0.3420 ( 510 PWs) bands (ev):
-4.5013 -2.1052 1.8965 3.4706 4.0799 9.7317 12.8444 14.1557
14.8002
k = 0.1210-0.4902-0.0460 ( 521 PWs) bands (ev):
-5.0511 -2.2916 2.7591 4.7316 5.9785 9.3128 11.0696 12.0715
13.6261
k = 0.1188-0.2124 0.1479 ( 525 PWs) bands (ev):
-6.5951 0.0969 4.6668 5.2016 6.6034 9.3238 10.0716 11.3805
13.4159
k = 0.1178-0.2127 0.4438 ( 521 PWs) bands (ev):
-5.0832 -2.2363 2.6869 4.7706 6.0126 9.3061 11.0760 12.1820
13.5593
k = 0.1210-0.2118-0.4441 ( 521 PWs) bands (ev):
-5.0597 -2.2785 2.7403 4.7414 5.9991 9.2976 11.0716 12.1105
13.5977
k = 0.1199-0.2121-0.1481 ( 525 PWs) bands (ev):
-6.5878 0.0806 4.6809 5.2438 6.5050 9.3531 10.1386 11.3343
13.3236
k = 0.3555-0.0809-0.0565 ( 522 PWs) bands (ev):
-6.1523 -0.9244 3.8338 5.6027 8.0040 8.1904 8.9748 11.7978
13.7712
k = 0.3545-0.0812 0.2394 ( 519 PWs) bands (ev):
-5.8081 -0.6965 2.8728 4.0137 5.3063 10.0587 11.8525 11.9721
13.7584
k = 0.3577-0.0803-0.6484 ( 510 PWs) bands (ev):
-4.2817 -2.5667 1.8171 2.7991 6.0617 9.9151 12.3147 13.5459
13.9870
k = 0.3566-0.0806-0.3525 ( 521 PWs) bands (ev):
-5.0485 -2.2720 2.7614 4.7148 5.9038 9.3583 11.0468 12.0035
13.6892
k = 0.3545 0.1971-0.1586 ( 519 PWs) bands (ev):
-5.8098 -0.6869 2.8716 4.0076 5.3054 10.0358 11.8515 11.9759
13.7833
k = 0.3534 0.1968 0.1374 ( 522 PWs) bands (ev):
-6.0257 -1.6057 5.6509 5.7940 6.9340 8.3846 8.5667 9.5787
15.5866
k = 0.3567 0.1977-0.7505 ( 520 PWs) bands (ev):
-5.0441 -2.0884 2.0853 4.5603 5.9068 10.0450 10.2741 13.0630
15.1486
k = 0.3556 0.1974-0.4545 ( 510 PWs) bands (ev):
-4.5732 -1.9471 1.8061 3.4753 4.0835 9.6194 12.8612 14.2886
14.7650
k = 0.3576-0.6370 0.1476 ( 510 PWs) bands (ev):
-4.2785 -2.5679 1.8192 2.7952 6.0540 9.9125 12.3229 13.5387
13.9865
k = 0.3565-0.6372 0.4436 ( 520 PWs) bands (ev):
-5.0384 -2.0963 2.0760 4.5697 5.9115 10.0335 10.2862 13.0705
15.1389
k = 0.3598-0.6364-0.4443 ( 520 PWs) bands (ev):
-5.0147 -2.1283 2.0457 4.5938 5.9361 9.9840 10.3258 13.1042
15.1293
k = 0.3587-0.6367-0.1484 ( 510 PWs) bands (ev):
-4.2217 -2.6453 1.8297 2.7839 6.1010 9.8286 12.4674 13.5482
13.8959
k = 0.3566-0.3589 0.0455 ( 521 PWs) bands (ev):
-5.0418 -2.2850 2.7748 4.7113 5.8977 9.3597 11.0500 11.9846
13.7000
k = 0.3555-0.3592 0.3415 ( 510 PWs) bands (ev):
-4.5582 -1.9800 1.8236 3.4777 4.0797 9.6391 12.8589 14.2652
14.7735
k = 0.3587-0.3584-0.5464 ( 510 PWs) bands (ev):
-4.2101 -2.6649 1.8325 2.7841 6.1192 9.8111 12.4949 13.5583
13.8801
k = 0.3577-0.3586-0.2504 ( 520 PWs) bands (ev):
-4.5670 -3.3249 4.4246 4.6717 6.1881 9.1737 9.5826 10.2696
15.5079
the Fermi energy is 8.0481 ev
! total energy = -25.49937492 Ry
Harris-Foulkes estimate = -25.49937493 Ry
estimated scf accuracy < 9.1E-09 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00025256 -0.00244866 -0.00242498
atom 2 type 1 force = -0.00025256 0.00244866 0.00242498
Total force = 0.004887 Total SCF correction = 0.000065
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -1.50
-0.00002130 -0.00002520 -0.00001617 -3.13 -3.71 -2.38
-0.00002520 -0.00000129 0.00000901 -3.71 -0.19 1.33
-0.00001617 0.00000901 -0.00000806 -2.38 1.33 -1.19
Entering Dynamics; it = 11 time = 0.07260 pico-seconds
new lattice vectors (alat unit) :
1.055473536 0.004017424 0.003094039
0.554973939 0.902179295 0.002370310
0.555224783 0.311355815 0.846916361
new unit-cell volume = 276.5748 (a.u.)^3
new positions in cryst coord
As 0.269917559 0.273532581 0.274363417
As -0.269917559 -0.273532581 -0.274363417
new positions in cart coord (alat unit)
As 0.589027663 0.333284449 0.233846359
As -0.589027663 -0.333284449 -0.233846359
Ekin = 0.00028681 Ry T = 587.5 K Etot = -25.49908811
new unit-cell volume = 276.57475 a.u.^3 ( 40.98415 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.055473536 0.004017424 0.003094039
0.554973939 0.902179295 0.002370310
0.555224783 0.311355815 0.846916361
ATOMIC_POSITIONS (crystal)
As 0.269917559 0.273532581 0.274363417
As -0.269917559 -0.273532581 -0.274363417
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1180449 0.0658174 0.0460092), wk = 0.0625000
k( 2) = ( 0.1171785 0.0655731 0.3418555), wk = 0.0625000
k( 3) = ( 0.1197775 0.0663062 -0.5456835), wk = 0.0625000
k( 4) = ( 0.1189112 0.0660618 -0.2498371), wk = 0.0625000
k( 5) = ( 0.1172853 0.3436585 -0.0556369), wk = 0.0625000
k( 6) = ( 0.1164190 0.3434141 0.2402094), wk = 0.0625000
k( 7) = ( 0.1190179 0.3441472 -0.6473295), wk = 0.0625000
k( 8) = ( 0.1181516 0.3439029 -0.3514832), wk = 0.0625000
k( 9) = ( 0.1195640 -0.4898647 0.2493013), wk = 0.0625000
k( 10) = ( 0.1186977 -0.4901091 0.5451476), wk = 0.0625000
k( 11) = ( 0.1212966 -0.4893760 -0.3423914), wk = 0.0625000
k( 12) = ( 0.1204303 -0.4896204 -0.0465450), wk = 0.0625000
k( 13) = ( 0.1188044 -0.2120237 0.1476552), wk = 0.0625000
k( 14) = ( 0.1179381 -0.2122680 0.4435016), wk = 0.0625000
k( 15) = ( 0.1205371 -0.2115349 -0.4440374), wk = 0.0625000
k( 16) = ( 0.1196708 -0.2117793 -0.1481911), wk = 0.0625000
k( 17) = ( 0.3557605 -0.0801444 -0.0561727), wk = 0.0625000
k( 18) = ( 0.3548942 -0.0803888 0.2396736), wk = 0.0625000
k( 19) = ( 0.3574931 -0.0796557 -0.6478654), wk = 0.0625000
k( 20) = ( 0.3566268 -0.0799001 -0.3520190), wk = 0.0625000
k( 21) = ( 0.3550009 0.1976967 -0.1578188), wk = 0.0625000
k( 22) = ( 0.3541346 0.1974523 0.1380275), wk = 0.0625000
k( 23) = ( 0.3567336 0.1981854 -0.7495114), wk = 0.0625000
k( 24) = ( 0.3558672 0.1979410 -0.4536651), wk = 0.0625000
k( 25) = ( 0.3572796 -0.6358266 0.1471194), wk = 0.0625000
k( 26) = ( 0.3564133 -0.6360710 0.4429657), wk = 0.0625000
k( 27) = ( 0.3590123 -0.6353379 -0.4445733), wk = 0.0625000
k( 28) = ( 0.3581459 -0.6355822 -0.1487269), wk = 0.0625000
k( 29) = ( 0.3565201 -0.3579855 0.0454733), wk = 0.0625000
k( 30) = ( 0.3556537 -0.3582299 0.3413196), wk = 0.0625000
k( 31) = ( 0.3582527 -0.3574968 -0.5462193), wk = 0.0625000
k( 32) = ( 0.3573864 -0.3577412 -0.2503730), wk = 0.0625000
extrapolated charge 9.99932, renormalised to 10.00000
total cpu time spent up to now is 41.59 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.08E-08, avg # of iterations = 1.1
total cpu time spent up to now is 42.83 secs
total energy = -25.49944347 Ry
Harris-Foulkes estimate = -25.49904982 Ry
estimated scf accuracy < 0.00000207 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-08, avg # of iterations = 1.0
total cpu time spent up to now is 43.29 secs
total energy = -25.49944353 Ry
Harris-Foulkes estimate = -25.49944354 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 43.76 secs
End of self-consistent calculation
k = 0.1180 0.0658 0.0460 ( 531 PWs) bands (ev):
-7.1650 1.6514 5.5302 5.5671 6.4286 9.8586 10.3955 10.5037
14.4716
k = 0.1172 0.0656 0.3419 ( 522 PWs) bands (ev):
-6.1590 -0.9202 3.9212 5.5615 7.9590 8.2101 9.0400 11.7480
13.8868
k = 0.1198 0.0663-0.5457 ( 520 PWs) bands (ev):
-4.6668 -3.2177 4.5120 4.6706 6.1642 9.1999 9.6155 10.2958
15.4772
k = 0.1189 0.0661-0.2498 ( 525 PWs) bands (ev):
-6.5877 0.0971 4.6673 5.2078 6.6320 9.3166 10.0858 11.3794
13.4171
k = 0.1173 0.3437-0.0556 ( 522 PWs) bands (ev):
-6.1571 -0.9272 3.9140 5.5751 7.9721 8.2125 9.0321 11.7524
13.8699
k = 0.1164 0.3434 0.2402 ( 519 PWs) bands (ev):
-5.7895 -0.7233 2.9060 4.0000 5.2988 10.1576 11.8633 11.9419
13.6520
k = 0.1190 0.3441-0.6473 ( 510 PWs) bands (ev):
-4.2236 -2.6457 1.8245 2.8135 6.1505 9.8313 12.4172 13.6003
13.8947
k = 0.1182 0.3439-0.3515 ( 521 PWs) bands (ev):
-5.0699 -2.2468 2.7171 4.7566 6.0166 9.3223 11.0783 12.1446
13.5906
k = 0.1196-0.4899 0.2493 ( 520 PWs) bands (ev):
-4.6550 -3.2354 4.5018 4.6809 6.1736 9.2079 9.6141 10.2954
15.4815
k = 0.1187-0.4901 0.5451 ( 510 PWs) bands (ev):
-4.2159 -2.6596 1.8290 2.8124 6.1584 9.8269 12.4429 13.6044
13.8800
k = 0.1213-0.4894-0.3424 ( 510 PWs) bands (ev):
-4.5046 -2.0627 1.8730 3.4598 4.0839 9.7347 12.8469 14.1577
14.7981
k = 0.1204-0.4896-0.0465 ( 521 PWs) bands (ev):
-5.0489 -2.2826 2.7646 4.7294 6.0038 9.3116 11.0683 12.0841
13.6234
k = 0.1188-0.2120 0.1477 ( 525 PWs) bands (ev):
-6.5874 0.0928 4.6748 5.2144 6.6144 9.3224 10.1005 11.3766
13.4041
k = 0.1179-0.2123 0.4435 ( 521 PWs) bands (ev):
-5.0717 -2.2443 2.7128 4.7563 6.0276 9.3174 11.0744 12.1571
13.5808
k = 0.1205-0.2115-0.4440 ( 521 PWs) bands (ev):
-5.0520 -2.2757 2.7537 4.7334 6.0167 9.3029 11.0603 12.1028
13.6014
k = 0.1197-0.2118-0.1482 ( 525 PWs) bands (ev):
-6.5812 0.0860 4.6716 5.2497 6.5410 9.3429 10.1392 11.3430
13.3359
k = 0.3558-0.0801-0.0562 ( 522 PWs) bands (ev):
-6.1425 -0.9253 3.8675 5.6027 7.9816 8.1884 8.9596 11.7890
13.7875
k = 0.3549-0.0804 0.2397 ( 519 PWs) bands (ev):
-5.7923 -0.6975 2.8862 4.0089 5.2889 10.0756 11.8402 11.9561
13.7224
k = 0.3575-0.0797-0.6479 ( 510 PWs) bands (ev):
-4.2557 -2.5842 1.8206 2.8032 6.0769 9.8787 12.3470 13.5669
13.9696
k = 0.3566-0.0799-0.3520 ( 521 PWs) bands (ev):
-5.0422 -2.2701 2.7659 4.7141 5.9430 9.3424 11.0428 12.0233
13.6663
k = 0.3550 0.1977-0.1578 ( 519 PWs) bands (ev):
-5.7918 -0.6945 2.8883 4.0002 5.2904 10.0598 11.8444 11.9584
13.7363
k = 0.3541 0.1975 0.1380 ( 522 PWs) bands (ev):
-6.0002 -1.6085 5.6726 5.7676 6.9196 8.3857 8.5163 9.5508
15.5982
k = 0.3567 0.1982-0.7495 ( 520 PWs) bands (ev):
-5.0111 -2.1043 2.0831 4.5624 5.8885 10.0148 10.2709 13.0666
15.1424
k = 0.3559 0.1979-0.4537 ( 510 PWs) bands (ev):
-4.5524 -1.9558 1.8085 3.4692 4.0817 9.6541 12.8574 14.2543
14.7800
k = 0.3573-0.6358 0.1471 ( 510 PWs) bands (ev):
-4.2522 -2.5881 1.8223 2.8019 6.0727 9.8826 12.3480 13.5657
13.9667
k = 0.3564-0.6361 0.4430 ( 520 PWs) bands (ev):
-5.0082 -2.1115 2.0764 4.5737 5.8978 10.0087 10.2796 13.0647
15.1323
k = 0.3590-0.6353-0.4446 ( 520 PWs) bands (ev):
-4.9891 -2.1333 2.0582 4.5819 5.9074 9.9704 10.3057 13.0942
15.1416
k = 0.3581-0.6356-0.1487 ( 510 PWs) bands (ev):
-4.2074 -2.6442 1.8266 2.7929 6.1052 9.8144 12.4480 13.5657
13.8984
k = 0.3565-0.3580 0.0455 ( 521 PWs) bands (ev):
-5.0409 -2.2744 2.7725 4.7099 5.9412 9.3460 11.0467 12.0179
13.6781
k = 0.3557-0.3582 0.3413 ( 510 PWs) bands (ev):
-4.5478 -1.9736 1.8203 3.4770 4.0789 9.6695 12.8571 14.2433
14.7818
k = 0.3583-0.3575-0.5462 ( 510 PWs) bands (ev):
-4.2032 -2.6543 1.8293 2.7933 6.1174 9.8066 12.4725 13.5711
13.8857
k = 0.3574-0.3577-0.2504 ( 520 PWs) bands (ev):
-4.5776 -3.3013 4.4550 4.6744 6.1729 9.1816 9.5690 10.2838
15.5359
the Fermi energy is 8.0310 ev
! total energy = -25.49944354 Ry
Harris-Foulkes estimate = -25.49944354 Ry
estimated scf accuracy < 4.8E-09 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00073695 -0.00141745 -0.00140033
atom 2 type 1 force = -0.00073695 0.00141745 0.00140033
Total force = 0.003004 Total SCF correction = 0.000064
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -3.21
-0.00002346 -0.00001391 -0.00000849 -3.45 -2.05 -1.25
-0.00001391 -0.00001812 0.00000695 -2.05 -2.67 1.02
-0.00000849 0.00000695 -0.00002386 -1.25 1.02 -3.51
Entering Dynamics; it = 12 time = 0.07986 pico-seconds
new lattice vectors (alat unit) :
1.054062693 0.002449449 0.002195598
0.552252786 0.901720248 0.002803041
0.552678216 0.309598348 0.846492617
new unit-cell volume = 276.2343 (a.u.)^3
new positions in cryst coord
As 0.271086968 0.272953275 0.273396336
As -0.271086968 -0.272953275 -0.273396336
new positions in cart coord (alat unit)
As 0.587582065 0.331434563 0.232788277
As -0.587582065 -0.331434563 -0.232788277
Ekin = 0.00035076 Ry T = 535.2 K Etot = -25.49909278
new unit-cell volume = 276.23429 a.u.^3 ( 40.93370 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.054062693 0.002449449 0.002195598
0.552252786 0.901720248 0.002803041
0.552678216 0.309598348 0.846492617
ATOMIC_POSITIONS (crystal)
As 0.271086968 0.272953275 0.273396336
As -0.271086968 -0.272953275 -0.273396336
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1183390 0.0660041 0.0462636), wk = 0.0625000
k( 2) = ( 0.1177239 0.0654610 0.3422003), wk = 0.0625000
k( 3) = ( 0.1195694 0.0670905 -0.5456096), wk = 0.0625000
k( 4) = ( 0.1189542 0.0665473 -0.2496730), wk = 0.0625000
k( 5) = ( 0.1179045 0.3438331 -0.0550665), wk = 0.0625000
k( 6) = ( 0.1172893 0.3432899 0.2408701), wk = 0.0625000
k( 7) = ( 0.1191348 0.3449195 -0.6469397), wk = 0.0625000
k( 8) = ( 0.1185196 0.3443763 -0.3510031), wk = 0.0625000
k( 9) = ( 0.1192081 -0.4896538 0.2489239), wk = 0.0625000
k( 10) = ( 0.1185930 -0.4901970 0.5448606), wk = 0.0625000
k( 11) = ( 0.1204385 -0.4885675 -0.3429493), wk = 0.0625000
k( 12) = ( 0.1198233 -0.4891106 -0.0470127), wk = 0.0625000
k( 13) = ( 0.1187736 -0.2118248 0.1475938), wk = 0.0625000
k( 14) = ( 0.1181584 -0.2123680 0.4435304), wk = 0.0625000
k( 15) = ( 0.1200039 -0.2107385 -0.4442794), wk = 0.0625000
k( 16) = ( 0.1193887 -0.2112817 -0.1483428), wk = 0.0625000
k( 17) = ( 0.3560668 -0.0792734 -0.0558155), wk = 0.0625000
k( 18) = ( 0.3554516 -0.0798166 0.2401211), wk = 0.0625000
k( 19) = ( 0.3572971 -0.0781870 -0.6476888), wk = 0.0625000
k( 20) = ( 0.3566820 -0.0787302 -0.3517522), wk = 0.0625000
k( 21) = ( 0.3556322 0.1985556 -0.1571457), wk = 0.0625000
k( 22) = ( 0.3550171 0.1980124 0.1387909), wk = 0.0625000
k( 23) = ( 0.3568626 0.1996419 -0.7490189), wk = 0.0625000
k( 24) = ( 0.3562474 0.1990988 -0.4530823), wk = 0.0625000
k( 25) = ( 0.3569359 -0.6349314 0.1468448), wk = 0.0625000
k( 26) = ( 0.3563207 -0.6354745 0.4427814), wk = 0.0625000
k( 27) = ( 0.3581662 -0.6338450 -0.4450285), wk = 0.0625000
k( 28) = ( 0.3575511 -0.6343882 -0.1490919), wk = 0.0625000
k( 29) = ( 0.3565013 -0.3571024 0.0455146), wk = 0.0625000
k( 30) = ( 0.3558862 -0.3576456 0.3414512), wk = 0.0625000
k( 31) = ( 0.3577317 -0.3560160 -0.5463586), wk = 0.0625000
k( 32) = ( 0.3571165 -0.3565592 -0.2504220), wk = 0.0625000
extrapolated charge 9.98768, renormalised to 10.00000
total cpu time spent up to now is 44.10 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 1.1
total cpu time spent up to now is 45.35 secs
total energy = -25.49948598 Ry
Harris-Foulkes estimate = -25.49232820 Ry
estimated scf accuracy < 0.00000265 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 2.0
total cpu time spent up to now is 45.93 secs
total energy = -25.49948677 Ry
Harris-Foulkes estimate = -25.49948716 Ry
estimated scf accuracy < 0.00000086 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.60E-09, avg # of iterations = 1.5
total cpu time spent up to now is 46.40 secs
End of self-consistent calculation
k = 0.1183 0.0660 0.0463 ( 531 PWs) bands (ev):
-7.1512 1.6788 5.5483 5.5585 6.4542 9.8876 10.4497 10.4851
14.4678
k = 0.1177 0.0655 0.3422 ( 522 PWs) bands (ev):
-6.1408 -0.9086 3.9397 5.5909 7.9629 8.2221 9.0160 11.7987
13.8776
k = 0.1196 0.0671-0.5456 ( 520 PWs) bands (ev):
-4.6327 -3.2288 4.5406 4.6858 6.1687 9.2174 9.6095 10.3456
15.5333
k = 0.1190 0.0665-0.2497 ( 525 PWs) bands (ev):
-6.5738 0.1040 4.6784 5.2413 6.6551 9.3460 10.1214 11.3865
13.4122
k = 0.1179 0.3438-0.0551 ( 522 PWs) bands (ev):
-6.1407 -0.9193 3.9395 5.6040 7.9834 8.2296 9.0175 11.7902
13.8699
k = 0.1173 0.3433 0.2409 ( 519 PWs) bands (ev):
-5.7742 -0.6892 2.9198 3.9964 5.2983 10.1501 11.8642 11.9658
13.6795
k = 0.1191 0.3449-0.6469 ( 510 PWs) bands (ev):
-4.2072 -2.6258 1.8311 2.8275 6.1614 9.8346 12.4272 13.6149
13.9316
k = 0.1185 0.3444-0.3510 ( 521 PWs) bands (ev):
-5.0481 -2.2534 2.7526 4.7635 6.0436 9.3518 11.1040 12.1272
13.6203
k = 0.1192-0.4897 0.2489 ( 520 PWs) bands (ev):
-4.6331 -3.2373 4.5331 4.6997 6.1847 9.2337 9.6161 10.3425
15.5331
k = 0.1186-0.4902 0.5449 ( 510 PWs) bands (ev):
-4.2061 -2.6338 1.8355 2.8293 6.1667 9.8470 12.4431 13.6194
13.9184
k = 0.1204-0.4886-0.3429 ( 510 PWs) bands (ev):
-4.5117 -1.9991 1.8600 3.4623 4.1048 9.7431 12.8771 14.1995
14.8126
k = 0.1198-0.4891-0.0470 ( 521 PWs) bands (ev):
-5.0443 -2.2574 2.7733 4.7378 6.0446 9.3394 11.0830 12.1179
13.6423
k = 0.1188-0.2118 0.1476 ( 525 PWs) bands (ev):
-6.5752 0.1023 4.6892 5.2429 6.6406 9.3471 10.1376 11.3910
13.4091
k = 0.1182-0.2124 0.4435 ( 521 PWs) bands (ev):
-5.0499 -2.2482 2.7492 4.7569 6.0512 9.3564 11.0902 12.1326
13.6179
k = 0.1200-0.2107-0.4443 ( 521 PWs) bands (ev):
-5.0422 -2.2561 2.7698 4.7360 6.0498 9.3376 11.0644 12.1162
13.6263
k = 0.1194-0.2113-0.1483 ( 525 PWs) bands (ev):
-6.5725 0.1104 4.6725 5.2680 6.5870 9.3504 10.1555 11.3828
13.3759
k = 0.3561-0.0793-0.0558 ( 522 PWs) bands (ev):
-6.1297 -0.9162 3.9160 5.6090 7.9841 8.2118 8.9759 11.7857
13.8216
k = 0.3555-0.0798 0.2401 ( 519 PWs) bands (ev):
-5.7712 -0.6846 2.9069 4.0107 5.2913 10.1019 11.8520 11.9600
13.7091
k = 0.3573-0.0782-0.6477 ( 510 PWs) bands (ev):
-4.2182 -2.5948 1.8304 2.8152 6.1077 9.8500 12.3943 13.6118
13.9775
k = 0.3567-0.0787-0.3518 ( 521 PWs) bands (ev):
-5.0318 -2.2560 2.7719 4.7341 5.9955 9.3394 11.0715 12.0704
13.6571
k = 0.3556 0.1986-0.1571 ( 519 PWs) bands (ev):
-5.7685 -0.6883 2.9127 3.9987 5.2952 10.0931 11.8625 11.9605
13.7121
k = 0.3550 0.1980 0.1388 ( 522 PWs) bands (ev):
-5.9727 -1.5937 5.7047 5.7469 6.9193 8.4150 8.4731 9.5466
15.6265
k = 0.3569 0.1996-0.7490 ( 520 PWs) bands (ev):
-4.9747 -2.1015 2.0858 4.5696 5.8830 10.0054 10.2840 13.0955
15.1568
k = 0.3562 0.1991-0.4531 ( 510 PWs) bands (ev):
-4.5198 -1.9616 1.8251 3.4673 4.0934 9.6951 12.8769 14.2443
14.8293
k = 0.3569-0.6349 0.1468 ( 510 PWs) bands (ev):
-4.2143 -2.6018 1.8318 2.8165 6.1066 9.8608 12.3882 13.6166
13.9725
k = 0.3563-0.6355 0.4428 ( 520 PWs) bands (ev):
-4.9745 -2.1084 2.0813 4.5832 5.8976 10.0035 10.2911 13.0836
15.1459
k = 0.3582-0.6338-0.4450 ( 520 PWs) bands (ev):
-4.9630 -2.1221 2.0775 4.5816 5.9031 9.9800 10.3044 13.0911
15.1749
k = 0.3576-0.6344-0.1491 ( 510 PWs) bands (ev):
-4.1884 -2.6327 1.8306 2.8141 6.1240 9.8338 12.4362 13.6049
13.9221
k = 0.3565-0.3571 0.0455 ( 521 PWs) bands (ev):
-5.0357 -2.2521 2.7719 4.7293 5.9980 9.3456 11.0761 12.0785
13.6701
k = 0.3559-0.3576 0.3415 ( 510 PWs) bands (ev):
-4.5253 -1.9649 1.8316 3.4807 4.0916 9.7062 12.8785 14.2462
14.8233
k = 0.3577-0.3560-0.5464 ( 510 PWs) bands (ev):
-4.1914 -2.6337 1.8335 2.8148 6.1306 9.8357 12.4581 13.6048
13.9132
k = 0.3571-0.3566-0.2504 ( 520 PWs) bands (ev):
-4.5921 -3.2613 4.4948 4.6878 6.1825 9.2142 9.5858 10.3155
15.5824
the Fermi energy is 8.1622 ev
! total energy = -25.49948686 Ry
Harris-Foulkes estimate = -25.49948687 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00051992 -0.00060001 -0.00073592
atom 2 type 1 force = -0.00051992 0.00060001 0.00073592
Total force = 0.001531 Total SCF correction = 0.000047
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -3.41
-0.00001777 0.00000140 -0.00000257 -2.61 0.21 -0.38
0.00000140 -0.00002928 -0.00000137 0.21 -4.31 -0.20
-0.00000257 -0.00000137 -0.00002252 -0.38 -0.20 -3.31
Entering Dynamics; it = 13 time = 0.08712 pico-seconds
new lattice vectors (alat unit) :
1.052436056 0.002510377 0.001251178
0.549431494 0.900951997 0.002770842
0.549989325 0.307732140 0.845817063
new unit-cell volume = 275.4555 (a.u.)^3
new positions in cryst coord
As 0.272357975 0.272547777 0.272337095
As -0.272357975 -0.272547777 -0.272337095
new positions in cart coord (alat unit)
As 0.586168180 0.330043062 0.231443317
As -0.586168180 -0.330043062 -0.231443317
Ekin = 0.00038515 Ry T = 491.7 K Etot = -25.49910171
new unit-cell volume = 275.45554 a.u.^3 ( 40.81830 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.052436056 0.002510377 0.001251178
0.549431494 0.900951997 0.002770842
0.549989325 0.307732140 0.845817063
ATOMIC_POSITIONS (crystal)
As 0.272357975 0.272547777 0.272337095
As -0.272357975 -0.272547777 -0.272337095
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1185586 0.0662978 0.0465728), wk = 0.0625000
k( 2) = ( 0.1182083 0.0656009 0.3426263), wk = 0.0625000
k( 3) = ( 0.1192591 0.0676916 -0.5455342), wk = 0.0625000
k( 4) = ( 0.1189089 0.0669947 -0.2494807), wk = 0.0625000
k( 5) = ( 0.1180150 0.3444237 -0.0542638), wk = 0.0625000
k( 6) = ( 0.1176647 0.3437268 0.2417897), wk = 0.0625000
k( 7) = ( 0.1187156 0.3458174 -0.6463708), wk = 0.0625000
k( 8) = ( 0.1183653 0.3451205 -0.3503173), wk = 0.0625000
k( 9) = ( 0.1196456 -0.4899539 0.2482460), wk = 0.0625000
k( 10) = ( 0.1192953 -0.4906508 0.5442996), wk = 0.0625000
k( 11) = ( 0.1203462 -0.4885601 -0.3438610), wk = 0.0625000
k( 12) = ( 0.1199959 -0.4892570 -0.0478075), wk = 0.0625000
k( 13) = ( 0.1191021 -0.2118280 0.1474094), wk = 0.0625000
k( 14) = ( 0.1187518 -0.2125249 0.4434629), wk = 0.0625000
k( 15) = ( 0.1198027 -0.2104343 -0.4446976), wk = 0.0625000
k( 16) = ( 0.1194524 -0.2111312 -0.1486441), wk = 0.0625000
k( 17) = ( 0.3565695 -0.0785355 -0.0554984), wk = 0.0625000
k( 18) = ( 0.3562192 -0.0792324 0.2405551), wk = 0.0625000
k( 19) = ( 0.3572701 -0.0771418 -0.6476054), wk = 0.0625000
k( 20) = ( 0.3569198 -0.0778386 -0.3515519), wk = 0.0625000
k( 21) = ( 0.3560260 0.1995903 -0.1563350), wk = 0.0625000
k( 22) = ( 0.3556757 0.1988935 0.1397185), wk = 0.0625000
k( 23) = ( 0.3567266 0.2009841 -0.7484421), wk = 0.0625000
k( 24) = ( 0.3563763 0.2002872 -0.4523885), wk = 0.0625000
k( 25) = ( 0.3576566 -0.6347872 0.1461748), wk = 0.0625000
k( 26) = ( 0.3573063 -0.6354841 0.4422283), wk = 0.0625000
k( 27) = ( 0.3583572 -0.6333935 -0.4459322), wk = 0.0625000
k( 28) = ( 0.3580069 -0.6340903 -0.1498787), wk = 0.0625000
k( 29) = ( 0.3571130 -0.3566614 0.0453382), wk = 0.0625000
k( 30) = ( 0.3567627 -0.3573582 0.3413917), wk = 0.0625000
k( 31) = ( 0.3578136 -0.3552676 -0.5467688), wk = 0.0625000
k( 32) = ( 0.3574633 -0.3559645 -0.2507153), wk = 0.0625000
extrapolated charge 9.97173, renormalised to 10.00000
total cpu time spent up to now is 46.74 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.05E-08, avg # of iterations = 1.0
total cpu time spent up to now is 47.99 secs
total energy = -25.49949887 Ry
Harris-Foulkes estimate = -25.48303192 Ry
estimated scf accuracy < 0.00000504 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.04E-08, avg # of iterations = 3.0
total cpu time spent up to now is 48.64 secs
total energy = -25.49950449 Ry
Harris-Foulkes estimate = -25.49950592 Ry
estimated scf accuracy < 0.00000341 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.41E-08, avg # of iterations = 1.0
total cpu time spent up to now is 49.10 secs
total energy = -25.49950449 Ry
Harris-Foulkes estimate = -25.49950473 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.21E-09, avg # of iterations = 1.4
total cpu time spent up to now is 49.57 secs
End of self-consistent calculation
k = 0.1186 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1331 1.7319 5.5567 5.5950 6.5013 9.9349 10.4995 10.5166
14.4777
k = 0.1182 0.0656 0.3426 ( 522 PWs) bands (ev):
-6.1170 -0.8864 3.9710 5.6411 8.0084 8.2667 9.0259 11.8586
13.8873
k = 0.1193 0.0677-0.5455 ( 520 PWs) bands (ev):
-4.5954 -3.2266 4.5724 4.7245 6.2100 9.2719 9.6380 10.4094
15.6093
k = 0.1189 0.0670-0.2495 ( 525 PWs) bands (ev):
-6.5560 0.1349 4.7097 5.2921 6.6813 9.3991 10.1863 11.4299
13.4340
k = 0.1180 0.3444-0.0543 ( 522 PWs) bands (ev):
-6.1187 -0.8904 3.9756 5.6434 8.0150 8.2719 9.0338 11.8526
13.8935
k = 0.1177 0.3437 0.2418 ( 519 PWs) bands (ev):
-5.7493 -0.6426 2.9483 4.0013 5.3224 10.1572 11.9080 12.0136
13.7337
k = 0.1187 0.3458-0.6464 ( 510 PWs) bands (ev):
-4.1767 -2.5982 1.8493 2.8537 6.1893 9.8762 12.4551 13.6652
13.9882
k = 0.1184 0.3451-0.3503 ( 521 PWs) bands (ev):
-5.0236 -2.2348 2.7929 4.7823 6.0900 9.4075 11.1559 12.1521
13.6799
k = 0.1196-0.4900 0.2482 ( 520 PWs) bands (ev):
-4.6036 -3.2231 4.5755 4.7301 6.2159 9.2803 9.6451 10.4106
15.6028
k = 0.1193-0.4907 0.5443 ( 510 PWs) bands (ev):
-4.1812 -2.5951 1.8504 2.8554 6.1879 9.8872 12.4509 13.6667
13.9914
k = 0.1203-0.4886-0.3439 ( 510 PWs) bands (ev):
-4.4973 -1.9311 1.8601 3.4696 4.1393 9.7587 12.9334 14.2668
14.8734
k = 0.1200-0.4893-0.0478 ( 521 PWs) bands (ev):
-5.0254 -2.2241 2.7934 4.7691 6.0955 9.3868 11.1257 12.1633
13.6727
k = 0.1191-0.2118 0.1474 ( 525 PWs) bands (ev):
-6.5571 0.1346 4.7148 5.2885 6.6843 9.3974 10.1884 11.4346
13.4397
k = 0.1188-0.2125 0.4435 ( 521 PWs) bands (ev):
-5.0232 -2.2322 2.7922 4.7779 6.0860 9.4122 11.1489 12.1470
13.6844
k = 0.1198-0.2104-0.4447 ( 521 PWs) bands (ev):
-5.0216 -2.2259 2.7970 4.7639 6.0893 9.3876 11.1147 12.1503
13.6747
k = 0.1195-0.2111-0.1486 ( 525 PWs) bands (ev):
-6.5562 0.1536 4.6837 5.3013 6.6598 9.3877 10.1802 11.4394
13.4362
k = 0.3566-0.0785-0.0555 ( 522 PWs) bands (ev):
-6.1113 -0.8788 3.9704 5.6225 7.9955 8.2543 9.0150 11.8273
13.8786
k = 0.3562-0.0792 0.2406 ( 519 PWs) bands (ev):
-5.7446 -0.6504 2.9363 4.0274 5.3152 10.1422 11.8956 11.9964
13.7304
k = 0.3573-0.0771-0.6476 ( 510 PWs) bands (ev):
-4.1743 -2.5917 1.8526 2.8416 6.1591 9.8705 12.4661 13.6833
14.0035
k = 0.3569-0.0778-0.3516 ( 521 PWs) bands (ev):
-5.0153 -2.2217 2.7873 4.7633 6.0679 9.3728 11.1144 12.1430
13.6746
k = 0.3560 0.1996-0.1563 ( 519 PWs) bands (ev):
-5.7436 -0.6540 2.9404 4.0221 5.3176 10.1475 11.9009 11.9966
13.7248
k = 0.3557 0.1989 0.1397 ( 522 PWs) bands (ev):
-5.9418 -1.5617 5.7385 5.7582 6.9453 8.4579 8.4677 9.5741
15.6770
k = 0.3567 0.2010-0.7484 ( 520 PWs) bands (ev):
-4.9347 -2.0850 2.0967 4.6018 5.9144 10.0234 10.3318 13.1387
15.1915
k = 0.3564 0.2003-0.4524 ( 510 PWs) bands (ev):
-4.4878 -1.9476 1.8586 3.4902 4.1222 9.7551 12.9300 14.2743
14.8996
k = 0.3577-0.6348 0.1462 ( 510 PWs) bands (ev):
-4.1747 -2.5945 1.8531 2.8442 6.1634 9.8764 12.4610 13.6872
14.0027
k = 0.3573-0.6355 0.4422 ( 520 PWs) bands (ev):
-4.9367 -2.0851 2.0969 4.6059 5.9187 10.0267 10.3315 13.1319
15.1857
k = 0.3584-0.6334-0.4459 ( 520 PWs) bands (ev):
-4.9317 -2.0869 2.1068 4.5875 5.9103 10.0178 10.3287 13.1327
15.2335
k = 0.3580-0.6341-0.1499 ( 510 PWs) bands (ev):
-4.1655 -2.5988 1.8447 2.8457 6.1650 9.8700 12.4585 13.6668
13.9771
k = 0.3571-0.3567 0.0453 ( 521 PWs) bands (ev):
-5.0187 -2.2174 2.7830 4.7641 6.0700 9.3768 11.1184 12.1509
13.6770
k = 0.3568-0.3574 0.3414 ( 510 PWs) bands (ev):
-4.4939 -1.9401 1.8555 3.4970 4.1209 9.7523 12.9315 14.2834
14.8966
k = 0.3578-0.3553-0.5468 ( 510 PWs) bands (ev):
-4.1697 -2.5929 1.8454 2.8447 6.1593 9.8751 12.4592 13.6647
13.9810
k = 0.3575-0.3560-0.2507 ( 520 PWs) bands (ev):
-4.5907 -3.2102 4.5526 4.7048 6.2005 9.2551 9.6223 10.3785
15.6437
the Fermi energy is 8.2054 ev
! total energy = -25.49950454 Ry
Harris-Foulkes estimate = -25.49950454 Ry
estimated scf accuracy < 0.00000001 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00050696 -0.00017353 -0.00003880
atom 2 type 1 force = 0.00050696 0.00017353 0.00003880
Total force = 0.000760 Total SCF correction = 0.000091
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -1.84
-0.00000015 0.00000496 0.00000219 -0.02 0.73 0.32
0.00000496 -0.00001935 0.00000242 0.73 -2.85 0.36
0.00000219 0.00000242 -0.00001807 0.32 0.36 -2.66
Entering Dynamics; it = 14 time = 0.09438 pico-seconds
new lattice vectors (alat unit) :
1.052559704 0.002569851 0.001520783
0.550493631 0.900004847 0.002788390
0.550590260 0.305854186 0.844981846
new unit-cell volume = 274.8842 (a.u.)^3
new positions in cryst coord
As 0.272337814 0.272543988 0.272342018
As -0.272337814 -0.272543988 -0.272342018
new positions in cart coord (alat unit)
As 0.586634401 0.329287724 0.231298186
As -0.586634401 -0.329287724 -0.231298186
Ekin = 0.00038357 Ry T = 454.9 K Etot = -25.49912097
new unit-cell volume = 274.88424 a.u.^3 ( 40.73364 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.052559704 0.002569851 0.001520783
0.550493631 0.900004847 0.002788390
0.550590260 0.305854186 0.844981846
ATOMIC_POSITIONS (crystal)
As 0.272337814 0.272543988 0.272342018
As -0.272337814 -0.272543988 -0.272342018
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1185289 0.0662445 0.0467205), wk = 0.0625000
k( 2) = ( 0.1181022 0.0655872 0.3431008), wk = 0.0625000
k( 3) = ( 0.1193821 0.0675591 -0.5460400), wk = 0.0625000
k( 4) = ( 0.1189555 0.0669018 -0.2496597), wk = 0.0625000
k( 5) = ( 0.1179942 0.3446589 -0.0537075), wk = 0.0625000
k( 6) = ( 0.1175676 0.3440016 0.2426728), wk = 0.0625000
k( 7) = ( 0.1188474 0.3459735 -0.6464680), wk = 0.0625000
k( 8) = ( 0.1184208 0.3453162 -0.3500877), wk = 0.0625000
k( 9) = ( 0.1195982 -0.4905844 0.2475766), wk = 0.0625000
k( 10) = ( 0.1191716 -0.4912417 0.5439568), wk = 0.0625000
k( 11) = ( 0.1204514 -0.4892698 -0.3451839), wk = 0.0625000
k( 12) = ( 0.1200248 -0.4899271 -0.0488037), wk = 0.0625000
k( 13) = ( 0.1190635 -0.2121700 0.1471486), wk = 0.0625000
k( 14) = ( 0.1186369 -0.2128273 0.4435288), wk = 0.0625000
k( 15) = ( 0.1199168 -0.2108554 -0.4456119), wk = 0.0625000
k( 16) = ( 0.1194901 -0.2115127 -0.1492317), wk = 0.0625000
k( 17) = ( 0.3565479 -0.0790238 -0.0557906), wk = 0.0625000
k( 18) = ( 0.3561213 -0.0796811 0.2405897), wk = 0.0625000
k( 19) = ( 0.3574011 -0.0777092 -0.6485511), wk = 0.0625000
k( 20) = ( 0.3569745 -0.0783665 -0.3521708), wk = 0.0625000
k( 21) = ( 0.3560132 0.1993907 -0.1562186), wk = 0.0625000
k( 22) = ( 0.3555866 0.1987334 0.1401616), wk = 0.0625000
k( 23) = ( 0.3568665 0.2007053 -0.7489791), wk = 0.0625000
k( 24) = ( 0.3564398 0.2000480 -0.4525989), wk = 0.0625000
k( 25) = ( 0.3576172 -0.6358527 0.1450654), wk = 0.0625000
k( 26) = ( 0.3571906 -0.6365100 0.4414457), wk = 0.0625000
k( 27) = ( 0.3584704 -0.6345381 -0.4476951), wk = 0.0625000
k( 28) = ( 0.3580438 -0.6351954 -0.1513148), wk = 0.0625000
k( 29) = ( 0.3570825 -0.3574382 0.0446374), wk = 0.0625000
k( 30) = ( 0.3566559 -0.3580955 0.3410177), wk = 0.0625000
k( 31) = ( 0.3579358 -0.3561236 -0.5481231), wk = 0.0625000
k( 32) = ( 0.3575091 -0.3567809 -0.2517428), wk = 0.0625000
extrapolated charge 9.97922, renormalised to 10.00000
total cpu time spent up to now is 49.91 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.73E-08, avg # of iterations = 1.2
total cpu time spent up to now is 51.01 secs
total energy = -25.49950483 Ry
Harris-Foulkes estimate = -25.48737925 Ry
estimated scf accuracy < 0.00000272 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-08, avg # of iterations = 3.0
total cpu time spent up to now is 51.65 secs
total energy = -25.49950845 Ry
Harris-Foulkes estimate = -25.49950925 Ry
estimated scf accuracy < 0.00000188 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.88E-08, avg # of iterations = 1.0
total cpu time spent up to now is 52.12 secs
total energy = -25.49950848 Ry
Harris-Foulkes estimate = -25.49950858 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.71E-09, avg # of iterations = 1.0
total cpu time spent up to now is 52.58 secs
End of self-consistent calculation
k = 0.1185 0.0662 0.0467 ( 531 PWs) bands (ev):
-7.1241 1.7638 5.5900 5.6174 6.5277 9.9659 10.5298 10.5504
14.4992
k = 0.1181 0.0656 0.3431 ( 522 PWs) bands (ev):
-6.1047 -0.8631 3.9877 5.6639 8.0484 8.3010 9.0582 11.8733
13.9168
k = 0.1194 0.0676-0.5460 ( 520 PWs) bands (ev):
-4.5830 -3.2017 4.5802 4.7469 6.2435 9.3086 9.6673 10.4203
15.6380
k = 0.1190 0.0669-0.2497 ( 525 PWs) bands (ev):
-6.5464 0.1721 4.7302 5.3140 6.6925 9.4239 10.2195 11.4700
13.4652
k = 0.1180 0.3447-0.0537 ( 522 PWs) bands (ev):
-6.1079 -0.8696 3.9927 5.6718 8.0596 8.3101 9.0696 11.8748
13.9254
k = 0.1176 0.3440 0.2427 ( 519 PWs) bands (ev):
-5.7315 -0.6299 2.9699 4.0205 5.3493 10.1839 11.9627 12.0429
13.7612
k = 0.1188 0.3460-0.6465 ( 510 PWs) bands (ev):
-4.1499 -2.5838 1.8619 2.8661 6.2051 9.9122 12.4773 13.7109
14.0171
k = 0.1184 0.3453-0.3501 ( 521 PWs) bands (ev):
-5.0157 -2.2004 2.8034 4.7998 6.1147 9.4258 11.1959 12.2108
13.7155
k = 0.1196-0.4906 0.2476 ( 520 PWs) bands (ev):
-4.5929 -3.2025 4.5883 4.7586 6.2527 9.3230 9.6788 10.4296
15.6222
k = 0.1192-0.4912 0.5440 ( 510 PWs) bands (ev):
-4.1560 -2.5804 1.8652 2.8670 6.2039 9.9230 12.4752 13.7178
14.0260
k = 0.1205-0.4893-0.3452 ( 510 PWs) bands (ev):
-4.4633 -1.9261 1.8749 3.4839 4.1516 9.7756 12.9644 14.2947
14.9365
k = 0.1200-0.4899-0.0488 ( 521 PWs) bands (ev):
-5.0051 -2.2124 2.8125 4.8016 6.1080 9.4094 11.1802 12.1875
13.6975
k = 0.1191-0.2122 0.1471 ( 525 PWs) bands (ev):
-6.5476 0.1667 4.7430 5.3077 6.7008 9.4252 10.2241 11.4726
13.4706
k = 0.1186-0.2128 0.4435 ( 521 PWs) bands (ev):
-5.0137 -2.1964 2.8000 4.7947 6.1051 9.4271 11.1881 12.2038
13.7203
k = 0.1199-0.2109-0.4456 ( 521 PWs) bands (ev):
-4.9998 -2.2103 2.8137 4.7924 6.0975 9.4008 11.1600 12.1745
13.6973
k = 0.1195-0.2115-0.1492 ( 525 PWs) bands (ev):
-6.5426 0.1762 4.7072 5.3202 6.6981 9.4251 10.1990 11.4566
13.4569
k = 0.3565-0.0790-0.0558 ( 522 PWs) bands (ev):
-6.1009 -0.8436 3.9781 5.6443 8.0134 8.2818 9.0398 11.8903
13.9106
k = 0.3561-0.0797 0.2406 ( 519 PWs) bands (ev):
-5.7355 -0.6192 2.9488 4.0569 5.3363 10.1720 11.9318 12.0371
13.7722
k = 0.3574-0.0777-0.6486 ( 510 PWs) bands (ev):
-4.1635 -2.5663 1.8680 2.8596 6.1852 9.9261 12.5055 13.7117
14.0239
k = 0.3570-0.0784-0.3522 ( 521 PWs) bands (ev):
-5.0002 -2.1995 2.8081 4.7766 6.0946 9.4135 11.1316 12.1697
13.7028
k = 0.3560 0.1994-0.1562 ( 519 PWs) bands (ev):
-5.7358 -0.6200 2.9553 4.0454 5.3403 10.1796 11.9384 12.0430
13.7685
k = 0.3556 0.1987 0.1402 ( 522 PWs) bands (ev):
-5.9322 -1.5442 5.7670 5.7855 6.9864 8.4807 8.5080 9.6144
15.7074
k = 0.3569 0.2007-0.7490 ( 520 PWs) bands (ev):
-4.9226 -2.0671 2.1154 4.6273 5.9500 10.0563 10.3762 13.1707
15.2288
k = 0.3564 0.2000-0.4526 ( 510 PWs) bands (ev):
-4.4805 -1.9154 1.8750 3.5130 4.1455 9.7799 12.9688 14.3152
14.9270
k = 0.3576-0.6359 0.1451 ( 510 PWs) bands (ev):
-4.1667 -2.5692 1.8698 2.8644 6.1962 9.9342 12.4989 13.7156
14.0258
k = 0.3572-0.6365 0.4414 ( 520 PWs) bands (ev):
-4.9256 -2.0669 2.1126 4.6359 5.9562 10.0619 10.3766 13.1645
15.2114
k = 0.3585-0.6345-0.4477 ( 520 PWs) bands (ev):
-4.9182 -2.0604 2.1203 4.6040 5.9261 10.0528 10.3685 13.1951
15.2557
k = 0.3580-0.6352-0.1513 ( 510 PWs) bands (ev):
-4.1521 -2.5712 1.8592 2.8585 6.1953 9.8886 12.4935 13.6997
14.0211
k = 0.3571-0.3574 0.0446 ( 521 PWs) bands (ev):
-5.0034 -2.1975 2.8035 4.7807 6.0955 9.4233 11.1439 12.1753
13.7080
k = 0.3567-0.3581 0.3410 ( 510 PWs) bands (ev):
-4.4846 -1.9120 1.8714 3.5260 4.1396 9.7766 12.9698 14.3270
14.9306
k = 0.3579-0.3561-0.5481 ( 510 PWs) bands (ev):
-4.1549 -2.5649 1.8606 2.8546 6.1830 9.8912 12.4981 13.7027
14.0282
k = 0.3575-0.3568-0.2517 ( 520 PWs) bands (ev):
-4.5651 -3.1992 4.5790 4.7202 6.2141 9.2739 9.6445 10.4177
15.6555
the Fermi energy is 8.2361 ev
! total energy = -25.49950846 Ry
Harris-Foulkes estimate = -25.49950850 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00078465 -0.00034505 -0.00021634
atom 2 type 1 force = 0.00078465 0.00034505 0.00021634
Total force = 0.001250 Total SCF correction = 0.000167
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.00
0.00000499 -0.00000006 -0.00000079 0.73 -0.01 -0.12
-0.00000006 -0.00000263 0.00000913 -0.01 -0.39 1.34
-0.00000079 0.00000913 -0.00000236 -0.12 1.34 -0.35
Entering Dynamics; it = 15 time = 0.10164 pico-seconds
new lattice vectors (alat unit) :
1.052633204 0.002629924 0.001511388
0.550530545 0.899032675 0.002886566
0.550619127 0.307513046 0.845000101
new unit-cell volume = 274.5911 (a.u.)^3
new positions in cryst coord
As 0.272307616 0.272524129 0.272324032
As -0.272307616 -0.272524129 -0.272324032
new positions in cart coord (alat unit)
As 0.586619717 0.329467438 0.231312056
As -0.586619717 -0.329467438 -0.231312056
Ekin = 0.00008169 Ry T = 422.6 K Etot = -25.49942677
new unit-cell volume = 274.59111 a.u.^3 ( 40.69020 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.052633204 0.002629924 0.001511388
0.550530545 0.899032675 0.002886566
0.550619127 0.307513046 0.845000101
ATOMIC_POSITIONS (crystal)
As 0.272307616 0.272524129 0.272324032
As -0.272307616 -0.272524129 -0.272324032
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1185173 0.0663137 0.0465678), wk = 0.0625000
k( 2) = ( 0.1180934 0.0656216 0.3429538), wk = 0.0625000
k( 3) = ( 0.1193649 0.0676979 -0.5462042), wk = 0.0625000
k( 4) = ( 0.1189411 0.0670058 -0.2498182), wk = 0.0625000
k( 5) = ( 0.1179660 0.3450525 -0.0545118), wk = 0.0625000
k( 6) = ( 0.1175422 0.3443604 0.2418742), wk = 0.0625000
k( 7) = ( 0.1188137 0.3464367 -0.6472838), wk = 0.0625000
k( 8) = ( 0.1183898 0.3457446 -0.3508978), wk = 0.0625000
k( 9) = ( 0.1196198 -0.4911638 0.2487270), wk = 0.0625000
k( 10) = ( 0.1191960 -0.4918559 0.5451130), wk = 0.0625000
k( 11) = ( 0.1204675 -0.4897797 -0.3440450), wk = 0.0625000
k( 12) = ( 0.1200437 -0.4904717 -0.0476590), wk = 0.0625000
k( 13) = ( 0.1190685 -0.2124251 0.1476474), wk = 0.0625000
k( 14) = ( 0.1186447 -0.2131171 0.4440334), wk = 0.0625000
k( 15) = ( 0.1199162 -0.2110409 -0.4451246), wk = 0.0625000
k( 16) = ( 0.1194924 -0.2117330 -0.1487386), wk = 0.0625000
k( 17) = ( 0.3565269 -0.0791055 -0.0556030), wk = 0.0625000
k( 18) = ( 0.3561031 -0.0797976 0.2407830), wk = 0.0625000
k( 19) = ( 0.3573746 -0.0777214 -0.6483750), wk = 0.0625000
k( 20) = ( 0.3569508 -0.0784134 -0.3519890), wk = 0.0625000
k( 21) = ( 0.3559756 0.1996332 -0.1566826), wk = 0.0625000
k( 22) = ( 0.3555518 0.1989412 0.1397034), wk = 0.0625000
k( 23) = ( 0.3568233 0.2010174 -0.7494546), wk = 0.0625000
k( 24) = ( 0.3563995 0.2003253 -0.4530686), wk = 0.0625000
k( 25) = ( 0.3576295 -0.6365831 0.1465562), wk = 0.0625000
k( 26) = ( 0.3572056 -0.6372752 0.4429422), wk = 0.0625000
k( 27) = ( 0.3584771 -0.6351989 -0.4462158), wk = 0.0625000
k( 28) = ( 0.3580533 -0.6358910 -0.1498298), wk = 0.0625000
k( 29) = ( 0.3570782 -0.3578443 0.0454766), wk = 0.0625000
k( 30) = ( 0.3566544 -0.3585364 0.3418626), wk = 0.0625000
k( 31) = ( 0.3579259 -0.3564601 -0.5472954), wk = 0.0625000
k( 32) = ( 0.3575020 -0.3571522 -0.2509094), wk = 0.0625000
extrapolated charge 9.98933, renormalised to 10.00000
total cpu time spent up to now is 52.91 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 2.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.33E-08, avg # of iterations = 2.0
total cpu time spent up to now is 54.03 secs
total energy = -25.49951125 Ry
Harris-Foulkes estimate = -25.49327706 Ry
estimated scf accuracy < 0.00000138 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 2.3
total cpu time spent up to now is 54.62 secs
total energy = -25.49951238 Ry
Harris-Foulkes estimate = -25.49951266 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.86E-09, avg # of iterations = 1.2
total cpu time spent up to now is 55.08 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1193 1.7788 5.6081 5.6315 6.5399 9.9841 10.5549 10.5576
14.5313
k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1003 -0.8506 3.9935 5.6819 8.0687 8.3209 9.0766 11.8978
13.9368
k = 0.1194 0.0677-0.5462 ( 520 PWs) bands (ev):
-4.5753 -3.1954 4.5920 4.7639 6.2590 9.3287 9.6846 10.4369
15.6363
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5404 0.1836 4.7507 5.3196 6.7089 9.4407 10.2360 11.4825
13.4779
k = 0.1180 0.3451-0.0545 ( 522 PWs) bands (ev):
-6.1000 -0.8464 3.9940 5.6756 8.0610 8.3175 9.0758 11.8974
13.9396
k = 0.1175 0.3444 0.2419 ( 519 PWs) bands (ev):
-5.7289 -0.6101 2.9731 4.0426 5.3573 10.2016 11.9769 12.0650
13.7853
k = 0.1188 0.3464-0.6473 ( 510 PWs) bands (ev):
-4.1491 -2.5660 1.8734 2.8726 6.2187 9.9370 12.5069 13.7293
14.0361
k = 0.1184 0.3457-0.3509 ( 521 PWs) bands (ev):
-5.0019 -2.1907 2.8131 4.8061 6.1165 9.4384 11.2000 12.2135
13.7257
k = 0.1196-0.4912 0.2487 ( 520 PWs) bands (ev):
-4.5754 -3.1907 4.5934 4.7576 6.2529 9.3220 9.6817 10.4353
15.6388
k = 0.1192-0.4919 0.5451 ( 510 PWs) bands (ev):
-4.1495 -2.5629 1.8713 2.8724 6.2165 9.9342 12.4998 13.7262
14.0392
k = 0.1205-0.4898-0.3440 ( 510 PWs) bands (ev):
-4.4648 -1.9065 1.8832 3.5070 4.1602 9.7911 12.9844 14.3210
14.9457
k = 0.1200-0.4905-0.0477 ( 521 PWs) bands (ev):
-4.9976 -2.1917 2.8181 4.8005 6.1159 9.4210 11.1781 12.2076
13.7141
k = 0.1191-0.2124 0.1476 ( 525 PWs) bands (ev):
-6.5400 0.1858 4.7449 5.3196 6.7129 9.4388 10.2299 11.4819
13.4800
k = 0.1186-0.2131 0.4440 ( 521 PWs) bands (ev):
-5.0017 -2.1927 2.8151 4.8083 6.1149 9.4387 11.2042 12.2114
13.7272
k = 0.1199-0.2110-0.4451 ( 521 PWs) bands (ev):
-4.9984 -2.1935 2.8204 4.8019 6.1147 9.4250 11.1864 12.2065
13.7210
k = 0.1195-0.2117-0.1487 ( 525 PWs) bands (ev):
-6.5387 0.1943 4.7275 5.3278 6.7006 9.4354 10.2247 11.4803
13.4743
k = 0.3565-0.0791-0.0556 ( 522 PWs) bands (ev):
-6.0956 -0.8383 3.9884 5.6645 8.0477 8.3056 9.0618 11.8908
13.9289
k = 0.3561-0.0798 0.2408 ( 519 PWs) bands (ev):
-5.7277 -0.6107 2.9648 4.0582 5.3523 10.1912 11.9668 12.0583
13.7880
k = 0.3574-0.0777-0.6484 ( 510 PWs) bands (ev):
-4.1513 -2.5586 1.8752 2.8667 6.2017 9.9383 12.5128 13.7352
14.0458
k = 0.3570-0.0784-0.3520 ( 521 PWs) bands (ev):
-4.9954 -2.1865 2.8133 4.7939 6.1027 9.4237 11.1738 12.1998
13.7245
k = 0.3560 0.1996-0.1567 ( 519 PWs) bands (ev):
-5.7282 -0.6106 2.9623 4.0639 5.3507 10.1940 11.9639 12.0559
13.7853
k = 0.3556 0.1989 0.1397 ( 522 PWs) bands (ev):
-5.9274 -1.5372 5.7858 5.7995 7.0111 8.5056 8.5166 9.6359
15.7227
k = 0.3568 0.2010-0.7495 ( 520 PWs) bands (ev):
-4.9172 -2.0565 2.1219 4.6440 5.9658 10.0782 10.3991 13.1960
15.2322
k = 0.3564 0.2003-0.4531 ( 510 PWs) bands (ev):
-4.4688 -1.9078 1.8811 3.5304 4.1493 9.7906 12.9853 14.3349
14.9542
k = 0.3576-0.6366 0.1466 ( 510 PWs) bands (ev):
-4.1519 -2.5564 1.8743 2.8658 6.2004 9.9344 12.5148 13.7343
14.0461
k = 0.3572-0.6373 0.4429 ( 520 PWs) bands (ev):
-4.9172 -2.0542 2.1244 4.6381 5.9606 10.0786 10.3963 13.1992
15.2395
k = 0.3585-0.6352-0.4462 ( 520 PWs) bands (ev):
-4.9135 -2.0550 2.1288 4.6267 5.9536 10.0724 10.3949 13.2048
15.2646
k = 0.3581-0.6359-0.1498 ( 510 PWs) bands (ev):
-4.1445 -2.5606 1.8698 2.8654 6.2018 9.9235 12.5165 13.7239
14.0332
k = 0.3571-0.3578 0.0455 ( 521 PWs) bands (ev):
-4.9944 -2.1867 2.8131 4.7947 6.1023 9.4200 11.1697 12.1987
13.7192
k = 0.3567-0.3585 0.3419 ( 510 PWs) bands (ev):
-4.4680 -1.9046 1.8787 3.5242 4.1513 9.7866 12.9850 14.3349
14.9536
k = 0.3579-0.3565-0.5473 ( 510 PWs) bands (ev):
-4.1443 -2.5598 1.8686 2.8660 6.2009 9.9245 12.5074 13.7218
14.0358
k = 0.3575-0.3572-0.2509 ( 520 PWs) bands (ev):
-4.5636 -3.1879 4.5816 4.7422 6.2416 9.3044 9.6664 10.4206
15.6613
the Fermi energy is 8.1185 ev
! total energy = -25.49951241 Ry
Harris-Foulkes estimate = -25.49951244 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 3 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00068038 -0.00050291 -0.00033279
atom 2 type 1 force = 0.00068038 0.00050291 0.00033279
Total force = 0.001286 Total SCF correction = 0.000131
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 1.02
0.00001100 -0.00000027 -0.00000219 1.62 -0.04 -0.32
-0.00000027 0.00000356 -0.00000107 -0.04 0.52 -0.16
-0.00000219 -0.00000107 0.00000632 -0.32 -0.16 0.93
Entering Dynamics; it = 16 time = 0.10890 pico-seconds
new lattice vectors (alat unit) :
1.052857150 0.002590956 0.001474373
0.550640998 0.899636245 0.002866227
0.550699530 0.307514950 0.845051320
new unit-cell volume = 274.8637 (a.u.)^3
new positions in cryst coord
As 0.272285429 0.272476104 0.272279767
As -0.272285429 -0.272476104 -0.272279767
new positions in cart coord (alat unit)
As 0.586658514 0.329564957 0.231272805
As -0.586658514 -0.329564957 -0.231272805
Ekin = 0.00001827 Ry T = 394.5 K Etot = -25.49949413
new unit-cell volume = 274.86371 a.u.^3 ( 40.73060 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.052857150 0.002590956 0.001474373
0.550640998 0.899636245 0.002866227
0.550699530 0.307514950 0.845051320
ATOMIC_POSITIONS (crystal)
As 0.272285429 0.272476104 0.272279767
As -0.272285429 -0.272476104 -0.272279767
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184962 0.0662686 0.0465837), wk = 0.0625000
k( 2) = ( 0.1180829 0.0655773 0.3429446), wk = 0.0625000
k( 3) = ( 0.1193229 0.0676510 -0.5461381), wk = 0.0625000
k( 4) = ( 0.1189096 0.0669598 -0.2497772), wk = 0.0625000
k( 5) = ( 0.1179522 0.3448134 -0.0544245), wk = 0.0625000
k( 6) = ( 0.1175389 0.3441222 0.2419364), wk = 0.0625000
k( 7) = ( 0.1187788 0.3461959 -0.6471463), wk = 0.0625000
k( 8) = ( 0.1183655 0.3455047 -0.3507854), wk = 0.0625000
k( 9) = ( 0.1195843 -0.4908212 0.2486001), wk = 0.0625000
k( 10) = ( 0.1191710 -0.4915124 0.5449610), wk = 0.0625000
k( 11) = ( 0.1204109 -0.4894388 -0.3441217), wk = 0.0625000
k( 12) = ( 0.1199976 -0.4901300 -0.0477608), wk = 0.0625000
k( 13) = ( 0.1190403 -0.2122763 0.1475919), wk = 0.0625000
k( 14) = ( 0.1186270 -0.2129676 0.4439528), wk = 0.0625000
k( 15) = ( 0.1198669 -0.2108939 -0.4451299), wk = 0.0625000
k( 16) = ( 0.1194536 -0.2115851 -0.1487690), wk = 0.0625000
k( 17) = ( 0.3564461 -0.0790480 -0.0556016), wk = 0.0625000
k( 18) = ( 0.3560328 -0.0797392 0.2407593), wk = 0.0625000
k( 19) = ( 0.3572727 -0.0776656 -0.6483234), wk = 0.0625000
k( 20) = ( 0.3568594 -0.0783568 -0.3519625), wk = 0.0625000
k( 21) = ( 0.3559020 0.1994969 -0.1566099), wk = 0.0625000
k( 22) = ( 0.3554887 0.1988057 0.1397511), wk = 0.0625000
k( 23) = ( 0.3567287 0.2008793 -0.7493317), wk = 0.0625000
k( 24) = ( 0.3563154 0.2001881 -0.4529708), wk = 0.0625000
k( 25) = ( 0.3575341 -0.6361378 0.1464148), wk = 0.0625000
k( 26) = ( 0.3571208 -0.6368290 0.4427757), wk = 0.0625000
k( 27) = ( 0.3583607 -0.6347553 -0.4463070), wk = 0.0625000
k( 28) = ( 0.3579474 -0.6354465 -0.1499461), wk = 0.0625000
k( 29) = ( 0.3569901 -0.3575929 0.0454066), wk = 0.0625000
k( 30) = ( 0.3565768 -0.3582841 0.3417675), wk = 0.0625000
k( 31) = ( 0.3578167 -0.3562104 -0.5473152), wk = 0.0625000
k( 32) = ( 0.3574034 -0.3569017 -0.2509543), wk = 0.0625000
extrapolated charge 10.00992, renormalised to 10.00000
total cpu time spent up to now is 55.42 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 5.44E-09, avg # of iterations = 2.9
total cpu time spent up to now is 56.52 secs
total energy = -25.49951353 Ry
Harris-Foulkes estimate = -25.50530481 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.19E-09, avg # of iterations = 3.0
total cpu time spent up to now is 57.19 secs
total energy = -25.49951388 Ry
Harris-Foulkes estimate = -25.49951407 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 57.65 secs
total energy = -25.49951386 Ry
Harris-Foulkes estimate = -25.49951390 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.19E-09, avg # of iterations = 1.0
total cpu time spent up to now is 58.11 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1235 1.7607 5.5964 5.6214 6.5248 9.9715 10.5402 10.5429
14.5143
k = 0.1181 0.0656 0.3429 ( 522 PWs) bands (ev):
-6.1048 -0.8620 3.9842 5.6710 8.0512 8.3019 9.0574 11.8797
13.9229
k = 0.1193 0.0677-0.5461 ( 520 PWs) bands (ev):
-4.5802 -3.2041 4.5812 4.7528 6.2430 9.3101 9.6655 10.4185
15.6250
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5450 0.1703 4.7384 5.3090 6.6961 9.4220 10.2228 11.4642
13.4618
k = 0.1180 0.3448-0.0544 ( 522 PWs) bands (ev):
-6.1058 -0.8613 3.9862 5.6696 8.0493 8.3027 9.0608 11.8813
13.9277
k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev):
-5.7346 -0.6235 2.9663 4.0328 5.3439 10.1908 11.9568 12.0480
13.7663
k = 0.1188 0.3462-0.6471 ( 510 PWs) bands (ev):
-4.1561 -2.5763 1.8657 2.8647 6.2064 9.9180 12.4923 13.7080
14.0163
k = 0.1184 0.3455-0.3508 ( 521 PWs) bands (ev):
-5.0087 -2.2033 2.8081 4.7957 6.1069 9.4230 11.1839 12.1975
13.7112
k = 0.1196-0.4908 0.2486 ( 520 PWs) bands (ev):
-4.5836 -3.2015 4.5855 4.7526 6.2416 9.3104 9.6673 10.4215
15.6206
k = 0.1192-0.4915 0.5450 ( 510 PWs) bands (ev):
-4.1584 -2.5729 1.8654 2.8646 6.2045 9.9189 12.4869 13.7086
14.0222
k = 0.1204-0.4894-0.3441 ( 510 PWs) bands (ev):
-4.4734 -1.9145 1.8732 3.4982 4.1500 9.7824 12.9650 14.2996
14.9214
k = 0.1200-0.4901-0.0478 ( 521 PWs) bands (ev):
-5.0055 -2.2027 2.8118 4.7901 6.1071 9.4070 11.1634 12.1941
13.7008
k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev):
-6.5451 0.1695 4.7391 5.3067 6.7023 9.4217 10.2198 11.4643
13.4648
k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev):
-5.0077 -2.2033 2.8082 4.7957 6.1021 9.4229 11.1847 12.1935
13.7138
k = 0.1199-0.2109-0.4451 ( 521 PWs) bands (ev):
-5.0043 -2.2029 2.8136 4.7877 6.1024 9.4058 11.1622 12.1896
13.7055
k = 0.1195-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5437 0.1809 4.7172 5.3160 6.6878 9.4168 10.2122 11.4637
13.4596
k = 0.3564-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.1006 -0.8511 3.9804 5.6548 8.0322 8.2886 9.0451 11.8710
13.9164
k = 0.3560-0.0797 0.2408 ( 519 PWs) bands (ev):
-5.7329 -0.6255 2.9564 4.0523 5.3379 10.1797 11.9451 12.0387
13.7675
k = 0.3573-0.0777-0.6483 ( 510 PWs) bands (ev):
-4.1576 -2.5691 1.8683 2.8572 6.1863 9.9179 12.5014 13.7171
14.0268
k = 0.3569-0.0784-0.3520 ( 521 PWs) bands (ev):
-5.0014 -2.1968 2.8068 4.7815 6.0910 9.4033 11.1517 12.1841
13.7078
k = 0.3559 0.1995-0.1566 ( 519 PWs) bands (ev):
-5.7335 -0.6253 2.9570 4.0521 5.3382 10.1845 11.9453 12.0392
13.7649
k = 0.3555 0.1988 0.1398 ( 522 PWs) bands (ev):
-5.9319 -1.5494 5.7754 5.7895 6.9957 8.4917 8.5014 9.6168
15.7078
k = 0.3567 0.2009-0.7493 ( 520 PWs) bands (ev):
-4.9220 -2.0691 2.1162 4.6328 5.9503 10.0603 10.3809 13.1792
15.2204
k = 0.3563 0.2002-0.4530 ( 510 PWs) bands (ev):
-4.4754 -1.9183 1.8723 3.5190 4.1395 9.7823 12.9652 14.3111
14.9306
k = 0.3575-0.6361 0.1464 ( 510 PWs) bands (ev):
-4.1594 -2.5683 1.8684 2.8583 6.1897 9.9178 12.5007 13.7176
14.0280
k = 0.3571-0.6368 0.4428 ( 520 PWs) bands (ev):
-4.9230 -2.0673 2.1168 4.6317 5.9484 10.0624 10.3791 13.1799
15.2186
k = 0.3584-0.6348-0.4463 ( 520 PWs) bands (ev):
-4.9189 -2.0676 2.1229 4.6172 5.9396 10.0556 10.3769 13.1855
15.2506
k = 0.3579-0.6354-0.1499 ( 510 PWs) bands (ev):
-4.1515 -2.5719 1.8624 2.8580 6.1909 9.9064 12.5002 13.7042
14.0128
k = 0.3570-0.3576 0.0454 ( 521 PWs) bands (ev):
-5.0016 -2.1967 2.8051 4.7838 6.0908 9.4045 11.1538 12.1846
13.7058
k = 0.3566-0.3583 0.3418 ( 510 PWs) bands (ev):
-4.4758 -1.9154 1.8693 3.5194 4.1385 9.7782 12.9652 14.3147
14.9325
k = 0.3578-0.3562-0.5473 ( 510 PWs) bands (ev):
-4.1520 -2.5693 1.8621 2.8568 6.1856 9.9073 12.4955 13.7045
14.0174
k = 0.3574-0.3569-0.2510 ( 520 PWs) bands (ev):
-4.5712 -3.1954 4.5713 4.7333 6.2277 9.2889 9.6495 10.4026
15.6481
the Fermi energy is 8.2392 ev
! total energy = -25.49951386 Ry
Harris-Foulkes estimate = -25.49951386 Ry
estimated scf accuracy < 0.00000002 Ry
convergence has been achieved in 4 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00044223 -0.00019594 -0.00003275
atom 2 type 1 force = 0.00044223 0.00019594 0.00003275
Total force = 0.000686 Total SCF correction = 0.000097
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.18
0.00000592 -0.00000083 0.00000006 0.87 -0.12 0.01
-0.00000083 -0.00000053 0.00000191 -0.12 -0.08 0.28
0.00000006 0.00000191 -0.00000167 0.01 0.28 -0.25
Entering Dynamics; it = 17 time = 0.11616 pico-seconds
new lattice vectors (alat unit) :
1.053161150 0.002581156 0.001476619
0.550782578 0.899625101 0.002888928
0.550818217 0.307530504 0.845043149
new unit-cell volume = 274.9358 (a.u.)^3
new positions in cryst coord
As 0.272212965 0.272427734 0.272273337
As -0.272212965 -0.272427734 -0.272273337
new positions in cart coord (alat unit)
As 0.586705683 0.329517809 0.231271697
As -0.586705683 -0.329517809 -0.231271697
Ekin = 0.00000312 Ry T = 369.9 K Etot = -25.49951074
new unit-cell volume = 274.93580 a.u.^3 ( 40.74128 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053161150 0.002581156 0.001476619
0.550782578 0.899625101 0.002888928
0.550818217 0.307530504 0.845043149
ATOMIC_POSITIONS (crystal)
As 0.272212965 0.272427734 0.272273337
As -0.272212965 -0.272427734 -0.272273337
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184625 0.0662702 0.0465876), wk = 0.0625000
k( 2) = ( 0.1180487 0.0655718 0.3429544), wk = 0.0625000
k( 3) = ( 0.1192902 0.0676669 -0.5461459), wk = 0.0625000
k( 4) = ( 0.1188764 0.0669685 -0.2497791), wk = 0.0625000
k( 5) = ( 0.1179215 0.3448193 -0.0544301), wk = 0.0625000
k( 6) = ( 0.1175077 0.3441210 0.2419367), wk = 0.0625000
k( 7) = ( 0.1187491 0.3462161 -0.6471636), wk = 0.0625000
k( 8) = ( 0.1183353 0.3455177 -0.3507969), wk = 0.0625000
k( 9) = ( 0.1195447 -0.4908282 0.2486231), wk = 0.0625000
k( 10) = ( 0.1191308 -0.4915266 0.5449899), wk = 0.0625000
k( 11) = ( 0.1203723 -0.4894315 -0.3441104), wk = 0.0625000
k( 12) = ( 0.1199585 -0.4901298 -0.0477436), wk = 0.0625000
k( 13) = ( 0.1190036 -0.2122790 0.1476054), wk = 0.0625000
k( 14) = ( 0.1185898 -0.2129774 0.4439722), wk = 0.0625000
k( 15) = ( 0.1198312 -0.2108823 -0.4451281), wk = 0.0625000
k( 16) = ( 0.1194174 -0.2115807 -0.1487614), wk = 0.0625000
k( 17) = ( 0.3563425 -0.0790403 -0.0555861), wk = 0.0625000
k( 18) = ( 0.3559287 -0.0797387 0.2407807), wk = 0.0625000
k( 19) = ( 0.3571702 -0.0776436 -0.6483196), wk = 0.0625000
k( 20) = ( 0.3567563 -0.0783420 -0.3519528), wk = 0.0625000
k( 21) = ( 0.3558015 0.1995088 -0.1566038), wk = 0.0625000
k( 22) = ( 0.3553876 0.1988105 0.1397629), wk = 0.0625000
k( 23) = ( 0.3566291 0.2009056 -0.7493374), wk = 0.0625000
k( 24) = ( 0.3562153 0.2002072 -0.4529706), wk = 0.0625000
k( 25) = ( 0.3574246 -0.6361387 0.1464494), wk = 0.0625000
k( 26) = ( 0.3570108 -0.6368370 0.4428162), wk = 0.0625000
k( 27) = ( 0.3582523 -0.6347420 -0.4462841), wk = 0.0625000
k( 28) = ( 0.3578384 -0.6354403 -0.1499174), wk = 0.0625000
k( 29) = ( 0.3568836 -0.3575895 0.0454317), wk = 0.0625000
k( 30) = ( 0.3564697 -0.3582879 0.3417984), wk = 0.0625000
k( 31) = ( 0.3577112 -0.3561928 -0.5473019), wk = 0.0625000
k( 32) = ( 0.3572974 -0.3568912 -0.2509351), wk = 0.0625000
extrapolated charge 10.00262, renormalised to 10.00000
total cpu time spent up to now is 58.60 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.43E-10, avg # of iterations = 3.8
total cpu time spent up to now is 59.75 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1235 1.7554 5.5987 5.6189 6.5200 9.9710 10.5377 10.5396
14.5108
k = 0.1180 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1046 -0.8643 3.9819 5.6709 8.0478 8.2970 9.0512 11.8725
13.9206
k = 0.1193 0.0677-0.5461 ( 520 PWs) bands (ev):
-4.5806 -3.2041 4.5773 4.7524 6.2388 9.3064 9.6585 10.4095
15.6188
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5451 0.1692 4.7371 5.3051 6.6925 9.4142 10.2213 11.4593
13.4560
k = 0.1179 0.3448-0.0544 ( 522 PWs) bands (ev):
-6.1055 -0.8637 3.9833 5.6701 8.0461 8.2978 9.0540 11.8752
13.9247
k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev):
-5.7340 -0.6284 2.9652 4.0343 5.3382 10.1904 11.9527 12.0429
13.7579
k = 0.1187 0.3462-0.6472 ( 510 PWs) bands (ev):
-4.1556 -2.5777 1.8640 2.8612 6.2011 9.9135 12.4903 13.7045
14.0098
k = 0.1183 0.3455-0.3508 ( 521 PWs) bands (ev):
-5.0089 -2.2032 2.8072 4.7902 6.1037 9.4139 11.1767 12.1957
13.7060
k = 0.1195-0.4908 0.2486 ( 520 PWs) bands (ev):
-4.5831 -3.2026 4.5813 4.7525 6.2375 9.3067 9.6601 10.4129
15.6144
k = 0.1191-0.4915 0.5450 ( 510 PWs) bands (ev):
-4.1575 -2.5749 1.8639 2.8609 6.1996 9.9134 12.4861 13.7057
14.0153
k = 0.1204-0.4894-0.3441 ( 510 PWs) bands (ev):
-4.4729 -1.9168 1.8691 3.4996 4.1445 9.7818 12.9587 14.2912
14.9167
k = 0.1200-0.4901-0.0477 ( 521 PWs) bands (ev):
-5.0053 -2.2044 2.8116 4.7858 6.1030 9.4004 11.1598 12.1903
13.6970
k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev):
-6.5451 0.1679 4.7382 5.3030 6.6983 9.4144 10.2188 11.4588
13.4582
k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev):
-5.0079 -2.2033 2.8070 4.7905 6.0991 9.4130 11.1778 12.1924
13.7079
k = 0.1198-0.2109-0.4451 ( 521 PWs) bands (ev):
-5.0043 -2.2040 2.8126 4.7836 6.0988 9.3981 11.1584 12.1874
13.7007
k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5437 0.1772 4.7192 5.3115 6.6855 9.4109 10.2122 11.4572
13.4526
k = 0.3563-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.1009 -0.8544 3.9773 5.6576 8.0306 8.2851 9.0393 11.8682
13.9138
k = 0.3559-0.0797 0.2408 ( 519 PWs) bands (ev):
-5.7329 -0.6292 2.9563 4.0514 5.3328 10.1799 11.9419 12.0353
13.7602
k = 0.3572-0.0776-0.6483 ( 510 PWs) bands (ev):
-4.1578 -2.5704 1.8664 2.8549 6.1831 9.9146 12.4978 13.7115
14.0193
k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev):
-5.0021 -2.1984 2.8072 4.7774 6.0890 9.3980 11.1479 12.1817
13.7038
k = 0.3558 0.1995-0.1566 ( 519 PWs) bands (ev):
-5.7336 -0.6284 2.9568 4.0509 5.3330 10.1841 11.9419 12.0363
13.7586
k = 0.3554 0.1988 0.1398 ( 522 PWs) bands (ev):
-5.9314 -1.5548 5.7778 5.7883 6.9953 8.4876 8.4981 9.6115
15.7030
k = 0.3566 0.2009-0.7493 ( 520 PWs) bands (ev):
-4.9212 -2.0739 2.1164 4.6320 5.9463 10.0560 10.3783 13.1761
15.2159
k = 0.3562 0.2002-0.4530 ( 510 PWs) bands (ev):
-4.4766 -1.9172 1.8678 3.5179 4.1360 9.7810 12.9595 14.3029
14.9224
k = 0.3574-0.6361 0.1464 ( 510 PWs) bands (ev):
-4.1597 -2.5695 1.8666 2.8559 6.1866 9.9143 12.4974 13.7117
14.0207
k = 0.3570-0.6368 0.4428 ( 520 PWs) bands (ev):
-4.9220 -2.0723 2.1166 4.6313 5.9445 10.0579 10.3770 13.1773
15.2134
k = 0.3583-0.6347-0.4463 ( 520 PWs) bands (ev):
-4.9181 -2.0725 2.1214 4.6186 5.9363 10.0516 10.3753 13.1834
15.2409
k = 0.3578-0.6354-0.1499 ( 510 PWs) bands (ev):
-4.1522 -2.5732 1.8615 2.8551 6.1882 9.9024 12.4981 13.7004
14.0074
k = 0.3569-0.3576 0.0454 ( 521 PWs) bands (ev):
-5.0020 -2.1989 2.8060 4.7798 6.0885 9.3994 11.1504 12.1813
13.7022
k = 0.3565-0.3583 0.3418 ( 510 PWs) bands (ev):
-4.4762 -1.9157 1.8653 3.5185 4.1346 9.7775 12.9593 14.3057
14.9251
k = 0.3577-0.3562-0.5473 ( 510 PWs) bands (ev):
-4.1522 -2.5713 1.8612 2.8538 6.1831 9.9025 12.4943 13.7014
14.0115
k = 0.3573-0.3569-0.2509 ( 520 PWs) bands (ev):
-4.5710 -3.1985 4.5689 4.7355 6.2248 9.2872 9.6440 10.3972
15.6384
the Fermi energy is 8.2350 ev
! total energy = -25.49951471 Ry
Harris-Foulkes estimate = -25.50104564 Ry
estimated scf accuracy < 0.00000007 Ry
convergence has been achieved in 1 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00019498 -0.00010605 0.00000490
atom 2 type 1 force = 0.00019498 0.00010605 -0.00000490
Total force = 0.000314 Total SCF correction = 0.000198
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.69
-0.00000118 -0.00000158 -0.00000032 -0.17 -0.23 -0.05
-0.00000158 -0.00000607 0.00000164 -0.23 -0.89 0.24
-0.00000032 0.00000164 -0.00000691 -0.05 0.24 -1.02
Entering Dynamics; it = 18 time = 0.12342 pico-seconds
new lattice vectors (alat unit) :
1.053111053 0.002549993 0.001472074
0.550717629 0.899532990 0.002927497
0.550780701 0.307521924 0.844972337
new unit-cell volume = 274.8727 (a.u.)^3
new positions in cryst coord
As 0.272142378 0.272359129 0.272277368
As -0.272142378 -0.272359129 -0.272277368
new positions in cart coord (alat unit)
As 0.586554240 0.329421243 0.231264789
As -0.586554240 -0.329421243 -0.231264789
Ekin = 0.00000371 Ry T = 348.1 K Etot = -25.49951100
new unit-cell volume = 274.87267 a.u.^3 ( 40.73193 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053111053 0.002549993 0.001472074
0.550717629 0.899532990 0.002927497
0.550780701 0.307521924 0.844972337
ATOMIC_POSITIONS (crystal)
As 0.272142378 0.272359129 0.272277368
As -0.272142378 -0.272359129 -0.272277368
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184703 0.0662787 0.0465893), wk = 0.0625000
k( 2) = ( 0.1180577 0.0655667 0.3429850), wk = 0.0625000
k( 3) = ( 0.1192955 0.0677028 -0.5462022), wk = 0.0625000
k( 4) = ( 0.1188829 0.0669908 -0.2498064), wk = 0.0625000
k( 5) = ( 0.1179370 0.3448561 -0.0544494), wk = 0.0625000
k( 6) = ( 0.1175244 0.3441441 0.2419464), wk = 0.0625000
k( 7) = ( 0.1187622 0.3462801 -0.6472409), wk = 0.0625000
k( 8) = ( 0.1183496 0.3455681 -0.3508451), wk = 0.0625000
k( 9) = ( 0.1195369 -0.4908759 0.2486667), wk = 0.0625000
k( 10) = ( 0.1191244 -0.4915879 0.5450624), wk = 0.0625000
k( 11) = ( 0.1203621 -0.4894519 -0.3441248), wk = 0.0625000
k( 12) = ( 0.1199495 -0.4901639 -0.0477291), wk = 0.0625000
k( 13) = ( 0.1190036 -0.2122986 0.1476280), wk = 0.0625000
k( 14) = ( 0.1185910 -0.2130106 0.4440237), wk = 0.0625000
k( 15) = ( 0.1198288 -0.2108746 -0.4451635), wk = 0.0625000
k( 16) = ( 0.1194162 -0.2115866 -0.1487678), wk = 0.0625000
k( 17) = ( 0.3563569 -0.0790291 -0.0555892), wk = 0.0625000
k( 18) = ( 0.3559443 -0.0797411 0.2408066), wk = 0.0625000
k( 19) = ( 0.3571820 -0.0776051 -0.6483807), wk = 0.0625000
k( 20) = ( 0.3567695 -0.0783171 -0.3519849), wk = 0.0625000
k( 21) = ( 0.3558236 0.1995482 -0.1566279), wk = 0.0625000
k( 22) = ( 0.3554110 0.1988362 0.1397679), wk = 0.0625000
k( 23) = ( 0.3566487 0.2009723 -0.7494193), wk = 0.0625000
k( 24) = ( 0.3562361 0.2002602 -0.4530236), wk = 0.0625000
k( 25) = ( 0.3574235 -0.6361837 0.1464882), wk = 0.0625000
k( 26) = ( 0.3570109 -0.6368957 0.4428840), wk = 0.0625000
k( 27) = ( 0.3582487 -0.6347597 -0.4463033), wk = 0.0625000
k( 28) = ( 0.3578361 -0.6354717 -0.1499075), wk = 0.0625000
k( 29) = ( 0.3568902 -0.3576064 0.0454495), wk = 0.0625000
k( 30) = ( 0.3564776 -0.3583184 0.3418453), wk = 0.0625000
k( 31) = ( 0.3577154 -0.3561824 -0.5473420), wk = 0.0625000
k( 32) = ( 0.3573028 -0.3568944 -0.2509462), wk = 0.0625000
extrapolated charge 9.99770, renormalised to 10.00000
total cpu time spent up to now is 60.09 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.77E-09, avg # of iterations = 3.2
total cpu time spent up to now is 61.16 secs
total energy = -25.49951509 Ry
Harris-Foulkes estimate = -25.49817396 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-09, avg # of iterations = 2.0
total cpu time spent up to now is 61.74 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1212 1.7574 5.6037 5.6225 6.5222 9.9780 10.5418 10.5440
14.5141
k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1020 -0.8616 3.9850 5.6760 8.0508 8.2996 9.0514 11.8755
13.9270
k = 0.1193 0.0677-0.5462 ( 520 PWs) bands (ev):
-4.5780 -3.2008 4.5803 4.7568 6.2405 9.3104 9.6585 10.4107
15.6219
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5428 0.1729 4.7407 5.3070 6.6968 9.4147 10.2271 11.4617
13.4589
k = 0.1179 0.3449-0.0544 ( 522 PWs) bands (ev):
-6.1028 -0.8614 3.9856 5.6763 8.0502 8.3005 9.0533 11.8786
13.9295
k = 0.1175 0.3441 0.2419 ( 519 PWs) bands (ev):
-5.7311 -0.6268 2.9691 4.0389 5.3382 10.1977 11.9566 12.0464
13.7582
k = 0.1188 0.3463-0.6472 ( 510 PWs) bands (ev):
-4.1524 -2.5745 1.8664 2.8629 6.2032 9.9162 12.4956 13.7094
14.0126
k = 0.1183 0.3456-0.3508 ( 521 PWs) bands (ev):
-5.0060 -2.2001 2.8113 4.7911 6.1067 9.4140 11.1793 12.2006
13.7094
k = 0.1195-0.4909 0.2487 ( 520 PWs) bands (ev):
-4.5794 -3.2008 4.5834 4.7576 6.2400 9.3112 9.6598 10.4140
15.6180
k = 0.1191-0.4916 0.5451 ( 510 PWs) bands (ev):
-4.1535 -2.5729 1.8666 2.8625 6.2023 9.9155 12.4936 13.7109
14.0167
k = 0.1204-0.4895-0.3441 ( 510 PWs) bands (ev):
-4.4700 -1.9132 1.8699 3.5042 4.1452 9.7889 12.9612 14.2918
14.9199
k = 0.1199-0.4902-0.0477 ( 521 PWs) bands (ev):
-5.0025 -2.2014 2.8159 4.7863 6.1060 9.4014 11.1634 12.1952
13.7019
k = 0.1190-0.2123 0.1476 ( 525 PWs) bands (ev):
-6.5428 0.1713 4.7424 5.3055 6.7010 9.4154 10.2259 11.4609
13.4599
k = 0.1186-0.2130 0.4440 ( 521 PWs) bands (ev):
-5.0052 -2.2000 2.8107 4.7914 6.1032 9.4127 11.1802 12.1985
13.7104
k = 0.1198-0.2109-0.4452 ( 521 PWs) bands (ev):
-5.0019 -2.2004 2.8160 4.7846 6.1031 9.3985 11.1616 12.1941
13.7037
k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5415 0.1803 4.7243 5.3137 6.6883 9.4120 10.2200 11.4596
13.4544
k = 0.3564-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.0983 -0.8529 3.9801 5.6646 8.0360 8.2885 9.0392 11.8714
13.9189
k = 0.3559-0.0797 0.2408 ( 519 PWs) bands (ev):
-5.7299 -0.6277 2.9606 4.0550 5.3330 10.1874 11.9466 12.0389
13.7606
k = 0.3572-0.0776-0.6484 ( 510 PWs) bands (ev):
-4.1543 -2.5674 1.8685 2.8567 6.1857 9.9171 12.5022 13.7161
14.0222
k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev):
-4.9995 -2.1954 2.8112 4.7787 6.0925 9.3987 11.1522 12.1873
13.7077
k = 0.3558 0.1995-0.1566 ( 519 PWs) bands (ev):
-5.7306 -0.6267 2.9611 4.0539 5.3333 10.1901 11.9467 12.0403
13.7602
k = 0.3554 0.1988 0.1398 ( 522 PWs) bands (ev):
-5.9278 -1.5554 5.7839 5.7924 7.0019 8.4895 8.5002 9.6135
15.7082
k = 0.3566 0.2010-0.7494 ( 520 PWs) bands (ev):
-4.9169 -2.0739 2.1203 4.6356 5.9475 10.0585 10.3833 13.1819
15.2197
k = 0.3562 0.2003-0.4530 ( 510 PWs) bands (ev):
-4.4737 -1.9121 1.8673 3.5209 4.1373 9.7866 12.9619 14.3041
14.9254
k = 0.3574-0.6362 0.1465 ( 510 PWs) bands (ev):
-4.1559 -2.5669 1.8688 2.8576 6.1887 9.9170 12.5019 13.7161
14.0235
k = 0.3570-0.6369 0.4429 ( 520 PWs) bands (ev):
-4.9175 -2.0729 2.1199 4.6357 5.9466 10.0597 10.3827 13.1830
15.2165
k = 0.3582-0.6348-0.4463 ( 520 PWs) bands (ev):
-4.9137 -2.0734 2.1245 4.6238 5.9392 10.0535 10.3812 13.1885
15.2427
k = 0.3578-0.6355-0.1499 ( 510 PWs) bands (ev):
-4.1487 -2.5706 1.8640 2.8570 6.1902 9.9061 12.5030 13.7051
14.0103
k = 0.3569-0.3576 0.0454 ( 521 PWs) bands (ev):
-4.9993 -2.1963 2.8106 4.7807 6.0919 9.4003 11.1549 12.1863
13.7070
k = 0.3565-0.3583 0.3418 ( 510 PWs) bands (ev):
-4.4730 -1.9122 1.8659 3.5220 4.1357 9.7846 12.9617 14.3058
14.9282
k = 0.3577-0.3562-0.5473 ( 510 PWs) bands (ev):
-4.1483 -2.5697 1.8640 2.8558 6.1864 9.9055 12.5014 13.7067
14.0131
k = 0.3573-0.3569-0.2509 ( 520 PWs) bands (ev):
-4.5678 -3.1970 4.5712 4.7416 6.2283 9.2929 9.6445 10.3987
15.6412
the Fermi energy is 8.2380 ev
! total energy = -25.49951518 Ry
Harris-Foulkes estimate = -25.49951521 Ry
estimated scf accuracy < 0.00000005 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000123 -0.00000357 0.00003170
atom 2 type 1 force = -0.00000123 0.00000357 -0.00003170
Total force = 0.000045 Total SCF correction = 0.000234
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.37
0.00000053 -0.00000151 -0.00000043 0.08 -0.22 -0.06
-0.00000151 -0.00000381 0.00000148 -0.22 -0.56 0.22
-0.00000043 0.00000148 -0.00000434 -0.06 0.22 -0.64
Entering Dynamics; it = 19 time = 0.13068 pico-seconds
new lattice vectors (alat unit) :
1.053118428 0.002498750 0.001461769
0.550703836 0.899386539 0.002979647
0.550773854 0.307512783 0.844857176
new unit-cell volume = 274.7958 (a.u.)^3
new positions in cryst coord
As 0.272140923 0.272355677 0.272286899
As -0.272140923 -0.272355677 -0.272286899
new positions in cart coord (alat unit)
As 0.586552442 0.329364744 0.231252871
As -0.586552442 -0.329364744 -0.231252871
Ekin = 0.00000294 Ry T = 328.8 K Etot = -25.49951224
new unit-cell volume = 274.79579 a.u.^3 ( 40.72053 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053118428 0.002498750 0.001461769
0.550703836 0.899386539 0.002979647
0.550773854 0.307512783 0.844857176
ATOMIC_POSITIONS (crystal)
As 0.272140923 0.272355677 0.272286899
As -0.272140923 -0.272355677 -0.272286899
Writing output data file pwscf.save
NEW-OLD atomic charge density approx. for the potential
NEW k-points:
k( 1) = ( 0.1184732 0.0662869 0.0465925), wk = 0.0625000
k( 2) = ( 0.1180634 0.0655557 0.3430338), wk = 0.0625000
k( 3) = ( 0.1192926 0.0677493 -0.5462900), wk = 0.0625000
k( 4) = ( 0.1188829 0.0670181 -0.2498488), wk = 0.0625000
k( 5) = ( 0.1179524 0.3449079 -0.0544810), wk = 0.0625000
k( 6) = ( 0.1175426 0.3441767 0.2419603), wk = 0.0625000
k( 7) = ( 0.1187718 0.3463703 -0.6473635), wk = 0.0625000
k( 8) = ( 0.1183621 0.3456391 -0.3509223), wk = 0.0625000
k( 9) = ( 0.1195147 -0.4909551 0.2487395), wk = 0.0625000
k( 10) = ( 0.1191050 -0.4916863 0.5451808), wk = 0.0625000
k( 11) = ( 0.1203342 -0.4894926 -0.3441430), wk = 0.0625000
k( 12) = ( 0.1199245 -0.4902239 -0.0477017), wk = 0.0625000
k( 13) = ( 0.1189939 -0.2123341 0.1476660), wk = 0.0625000
k( 14) = ( 0.1185842 -0.2130653 0.4441073), wk = 0.0625000
k( 15) = ( 0.1198134 -0.2108716 -0.4452165), wk = 0.0625000
k( 16) = ( 0.1194037 -0.2116029 -0.1487753), wk = 0.0625000
k( 17) = ( 0.3563500 -0.0790290 -0.0555902), wk = 0.0625000
k( 18) = ( 0.3559402 -0.0797603 0.2408510), wk = 0.0625000
k( 19) = ( 0.3571695 -0.0775666 -0.6484728), wk = 0.0625000
k( 20) = ( 0.3567597 -0.0782978 -0.3520315), wk = 0.0625000
k( 21) = ( 0.3558292 0.1995919 -0.1566637), wk = 0.0625000
k( 22) = ( 0.3554195 0.1988607 0.1397775), wk = 0.0625000
k( 23) = ( 0.3566487 0.2010544 -0.7495463), wk = 0.0625000
k( 24) = ( 0.3562389 0.2003232 -0.4531050), wk = 0.0625000
k( 25) = ( 0.3573916 -0.6362710 0.1465568), wk = 0.0625000
k( 26) = ( 0.3569818 -0.6370022 0.4429980), wk = 0.0625000
k( 27) = ( 0.3582110 -0.6348086 -0.4463258), wk = 0.0625000
k( 28) = ( 0.3578013 -0.6355398 -0.1498845), wk = 0.0625000
k( 29) = ( 0.3568708 -0.3576500 0.0454833), wk = 0.0625000
k( 30) = ( 0.3564610 -0.3583813 0.3419245), wk = 0.0625000
k( 31) = ( 0.3576903 -0.3561876 -0.5473993), wk = 0.0625000
k( 32) = ( 0.3572805 -0.3569188 -0.2509580), wk = 0.0625000
extrapolated charge 9.99720, renormalised to 10.00000
total cpu time spent up to now is 62.08 secs
per-process dynamical memory: 5.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-06, avg # of iterations = 1.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.10E-09, avg # of iterations = 3.1
total cpu time spent up to now is 63.19 secs
total energy = -25.49951538 Ry
Harris-Foulkes estimate = -25.49788123 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.15E-09, avg # of iterations = 2.2
total cpu time spent up to now is 63.79 secs
End of self-consistent calculation
k = 0.1185 0.0663 0.0466 ( 531 PWs) bands (ev):
-7.1199 1.7620 5.6081 5.6249 6.5261 9.9821 10.5462 10.5481
14.5193
k = 0.1181 0.0656 0.3430 ( 522 PWs) bands (ev):
-6.1004 -0.8576 3.9871 5.6785 8.0543 8.3038 9.0553 11.8804
13.9309
k = 0.1193 0.0677-0.5463 ( 520 PWs) bands (ev):
-4.5757 -3.1981 4.5828 4.7590 6.2436 9.3141 9.6621 10.4145
15.6257
k = 0.1189 0.0670-0.2498 ( 525 PWs) bands (ev):
-6.5413 0.1770 4.7431 5.3101 6.7003 9.4191 10.2304 11.4660
13.4628
k = 0.1180 0.3449-0.0545 ( 522 PWs) bands (ev):
-6.1011 -0.8575 3.9877 5.6789 8.0539 8.3046 9.0569 11.8832
13.9331
k = 0.1175 0.3442 0.2420 ( 519 PWs) bands (ev):
-5.7295 -0.6230 2.9706 4.0429 5.3411 10.2011 11.9615 12.0509
13.7633
k = 0.1188 0.3464-0.6474 ( 510 PWs) bands (ev):
-4.1503 -2.5710 1.8684 2.8646 6.2059 9.9205 12.5004 13.7146
14.0177
k = 0.1184 0.3456-0.3509 ( 521 PWs) bands (ev):
-5.0036 -2.1970 2.8135 4.7937 6.1092 9.4171 11.1829 12.2045
13.7128
k = 0.1195-0.4910 0.2487 ( 520 PWs) bands (ev):
-4.5769 -3.1981 4.5855 4.7597 6.2432 9.3148 9.6632 10.4175
15.6223
k = 0.1191-0.4917 0.5452 ( 510 PWs) bands (ev):
-4.1512 -2.5697 1.8686 2.8644 6.2052 9.9200 12.4987 13.7159
14.0213
k = 0.1203-0.4895-0.3441 ( 510 PWs) bands (ev):
-4.4681 -1.9102 1.8721 3.5082 4.1474 9.7920 12.9664 14.2979
14.9260
k = 0.1199-0.4902-0.0477 ( 521 PWs) bands (ev):
-5.0006 -2.1980 2.8177 4.7889 6.1088 9.4057 11.1684 12.2000
13.7066
k = 0.1190-0.2123 0.1477 ( 525 PWs) bands (ev):
-6.5412 0.1757 4.7446 5.3088 6.7039 9.4197 10.2294 11.4653
13.4636
k = 0.1186-0.2131 0.4441 ( 521 PWs) bands (ev):
-5.0029 -2.1970 2.8130 4.7939 6.1062 9.4160 11.1836 12.2027
13.7136
k = 0.1198-0.2109-0.4452 ( 521 PWs) bands (ev):
-5.0001 -2.1971 2.8177 4.7874 6.1063 9.4032 11.1668 12.1990
13.7080
k = 0.1194-0.2116-0.1488 ( 525 PWs) bands (ev):
-6.5401 0.1839 4.7286 5.3164 6.6917 9.4166 10.2247 11.4644
13.4585
k = 0.3563-0.0790-0.0556 ( 522 PWs) bands (ev):
-6.0970 -0.8502 3.9826 5.6687 8.0417 8.2939 9.0441 11.8761
13.9231
k = 0.3559-0.0798 0.2409 ( 519 PWs) bands (ev):
-5.7283 -0.6240 2.9632 4.0572 5.3365 10.1914 11.9528 12.0440
13.7655
k = 0.3572-0.0776-0.6485 ( 510 PWs) bands (ev):
-4.1519 -2.5646 1.8702 2.8590 6.1896 9.9212 12.5056 13.7208
14.0269
k = 0.3568-0.0783-0.3520 ( 521 PWs) bands (ev):
-4.9978 -2.1927 2.8135 4.7824 6.0960 9.4030 11.1589 12.1924
13.7118
k = 0.3558 0.1996-0.1567 ( 519 PWs) bands (ev):
-5.7289 -0.6231 2.9636 4.0562 5.3368 10.1936 11.9529 12.0453
13.7652
k = 0.3554 0.1989 0.1398 ( 522 PWs) bands (ev):
-5.9263 -1.5526 5.7879 5.7950 7.0068 8.4939 8.5037 9.6187
15.7124
k = 0.3566 0.2011-0.7495 ( 520 PWs) bands (ev):
-4.9150 -2.0707 2.1225 4.6379 5.9508 10.0630 10.3884 13.1877
15.2243
k = 0.3562 0.2003-0.4531 ( 510 PWs) bands (ev):
-4.4712 -1.9091 1.8694 3.5229 4.1401 9.7893 12.9670 14.3092
14.9315
k = 0.3574-0.6363 0.1466 ( 510 PWs) bands (ev):
-4.1533 -2.5641 1.8705 2.8597 6.1922 9.9212 12.5053 13.7208
14.0280
k = 0.3570-0.6370 0.4430 ( 520 PWs) bands (ev):
-4.9155 -2.0698 2.1221 4.6381 5.9500 10.0640 10.3879 13.1887
15.2215
k = 0.3582-0.6348-0.4463 ( 520 PWs) bands (ev):
-4.9121 -2.0706 2.1262 4.6277 5.9438 10.0583 10.3868 13.1933
15.2451
k = 0.3578-0.6355-0.1499 ( 510 PWs) bands (ev):
-4.1466 -2.5679 1.8662 2.8593 6.1938 9.9118 12.5070 13.7108
14.0154
k = 0.3569-0.3577 0.0455 ( 521 PWs) bands (ev):
-4.9976 -2.1935 2.8130 4.7841 6.0955 9.4044 11.1612 12.1916
13.7113
k = 0.3565-0.3584 0.3419 ( 510 PWs) bands (ev):
-4.4705 -1.9092 1.8683 3.5239 4.1388 9.7876 12.9667 14.3106
14.9339
k = 0.3577-0.3562-0.5474 ( 510 PWs) bands (ev):
-4.1462 -2.5670 1.8662 2.8582 6.1905 9.9113 12.5056 13.7122
14.0178
k = 0.3573-0.3569-0.2510 ( 520 PWs) bands (ev):
-4.5663 -3.1949 4.5740 4.7456 6.2332 9.2987 9.6495 10.4033
15.6435
the Fermi energy is 8.2427 ev
! total energy = -25.49951546 Ry
Harris-Foulkes estimate = -25.49951550 Ry
estimated scf accuracy < 0.00000006 Ry
convergence has been achieved in 2 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = -0.00004854 -0.00004247 -0.00000152
atom 2 type 1 force = 0.00004854 0.00004247 0.00000152
Total force = 0.000091 Total SCF correction = 0.000238
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -0.14
0.00000164 -0.00000163 -0.00000059 0.24 -0.24 -0.09
-0.00000163 -0.00000206 0.00000104 -0.24 -0.30 0.15
-0.00000059 0.00000104 -0.00000234 -0.09 0.15 -0.34
Wentzcovitch Damped Dynamics: convergence achieved, Efinal= -25.49951546
------------------------------------------------------------------------
Final estimate of lattice vectors (input alat units)
1.053118428 0.002498750 0.001461769
0.550703836 0.899386539 0.002979647
0.550773854 0.307512783 0.844857176
final unit-cell volume = 274.7958 (a.u.)^3
input alat = 7.0103 (a.u.)
Begin final coordinates
new unit-cell volume = 274.79579 a.u.^3 ( 40.72053 Ang^3 )
CELL_PARAMETERS (alat= 7.01033623)
1.053118428 0.002498750 0.001461769
0.550703836 0.899386539 0.002979647
0.550773854 0.307512783 0.844857176
ATOMIC_POSITIONS (crystal)
As 0.272140923 0.272355677 0.272286899
As -0.272140923 -0.272355677 -0.272286899
End final coordinates
Writing output data file pwscf.save
init_run : 0.28s CPU 0.29s WALL ( 1 calls)
electrons : 55.99s CPU 56.91s WALL ( 20 calls)
update_pot : 1.63s CPU 1.64s WALL ( 19 calls)
forces : 0.85s CPU 0.87s WALL ( 20 calls)
stress : 2.60s CPU 2.65s WALL ( 20 calls)
Called by init_run:
wfcinit : 0.18s CPU 0.18s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 47.26s CPU 48.04s WALL ( 96 calls)
sum_band : 8.37s CPU 8.45s WALL ( 96 calls)
v_of_rho : 0.21s CPU 0.21s WALL ( 104 calls)
mix_rho : 0.07s CPU 0.08s WALL ( 96 calls)
Called by c_bands:
init_us_2 : 0.96s CPU 0.97s WALL ( 7456 calls)
cegterg : 46.57s CPU 47.17s WALL ( 3072 calls)
Called by *egterg:
h_psi : 39.98s CPU 40.12s WALL ( 9734 calls)
g_psi : 0.91s CPU 0.93s WALL ( 6630 calls)
cdiaghg : 2.00s CPU 1.98s WALL ( 8710 calls)
Called by h_psi:
add_vuspsi : 0.39s CPU 0.40s WALL ( 9734 calls)
General routines
calbec : 0.63s CPU 0.62s WALL ( 11014 calls)
fft : 0.22s CPU 0.23s WALL ( 539 calls)
fftw : 42.56s CPU 42.63s WALL ( 172990 calls)
davcio : 0.04s CPU 0.30s WALL ( 10528 calls)
PWSCF : 1m 2.75s CPU 1m 4.04s WALL
This run was terminated on: 7:50:22 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink