Program PWSCF v.5.1.1 starts on 9Oct2015 at 15:27:58
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/quote
Parallel version (MPI), running on 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
Waiting for input...
Reading input from standard input
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
file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized
file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 15 10 3 813 478 77
Max 16 11 4 824 509 88
Sum 745 517 163 39225 23805 3907
bravais-lattice index = 14
lattice parameter (alat) = 6.3117 a.u.
unit-cell volume = 531.9983 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 38.00
number of Kohn-Sham states= 46
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 267.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.311685 celldm(2)= 1.000000 celldm(3)= 2.443114
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.443114 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 0.409314 )
PseudoPot. # 1 for S read from file:
/home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Nb read from file:
/home/autes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: c1e153ab096482f446ae869583c6ae55
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1227 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for In read from file:
/home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1241 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
Nb 13.00 92.90640 Nb( 1.00)
In 13.00 114.81800 In( 1.00)
12 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,1,0]
cryst. s( 2) = ( -1 0 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [2,1,0]
cryst. s( 6) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 7) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3h (-62m)
there are 9 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v
-3C2' -s_h' -3s_v
G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00
G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00
G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
the symmetry operations in each class:
E 1
3C2'-3C2' 2 -6 -5 -2 5 6
2C3 3 4
3s_v-3s_v 7 -7
3s_v-3s_v 8 -8 11 -12 -11 12
2S3 9 10
-E -1
-2C3 -3 -4
-2S3 -9 -10
Cartesian axes
number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083
k( 2) = ( 0.0000000 0.0000000 0.1364379), wk = 0.0104167
k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.1443376 0.1364379), wk = 0.0625000
k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2886751 0.1364379), wk = 0.0625000
k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.4330127 0.1364379), wk = 0.0625000
k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250
k( 10) = ( 0.0000000 -0.5773503 0.1364379), wk = 0.0312500
k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.2165064 0.1364379), wk = 0.0625000
k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000
k( 14) = ( 0.1250000 0.3608439 0.1364379), wk = 0.1250000
k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000
k( 16) = ( 0.1250000 0.5051815 0.1364379), wk = 0.1250000
k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.4330127 0.1364379), wk = 0.0625000
k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.5773503 0.1364379), wk = 0.0625000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167
k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000
k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000
k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250
k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500
k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000
k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000
k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000
k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000
k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000
k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000
k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000
Dense grid: 39225 G-vectors FFT dimensions: ( 36, 36, 81)
Smooth grid: 23805 G-vectors FFT dimensions: ( 27, 27, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.10 Mb ( 136, 46)
NL pseudopotentials 0.14 Mb ( 68, 136)
Each V/rho on FFT grid 0.04 Mb ( 2592)
Each G-vector array 0.01 Mb ( 818)
G-vector shells 0.00 Mb ( 417)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.38 Mb ( 136, 184)
Each subspace H/S matrix 0.52 Mb ( 184, 184)
Each <psi_i|beta_j> matrix 0.19 Mb ( 136, 2, 46)
Arrays for rho mixing 0.32 Mb ( 2592, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 37.99568, renormalised to 38.00000
Starting wfc are 60 randomized atomic wfcs
total cpu time spent up to now is 72.8 secs
per-process dynamical memory: 37.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
total cpu time spent up to now is 80.5 secs
total energy = -300.20813074 Ry
Harris-Foulkes estimate = -300.43334791 Ry
estimated scf accuracy < 0.48632766 Ry
iteration # 2 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.28E-03, avg # of iterations = 3.8
total cpu time spent up to now is 85.6 secs
total energy = -300.23972920 Ry
Harris-Foulkes estimate = -300.40799322 Ry
estimated scf accuracy < 0.71650825 Ry
iteration # 3 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.28E-03, avg # of iterations = 2.9
total cpu time spent up to now is 89.3 secs
total energy = -300.33018829 Ry
Harris-Foulkes estimate = -300.34432506 Ry
estimated scf accuracy < 0.05663182 Ry
iteration # 4 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.49E-04, avg # of iterations = 3.1
total cpu time spent up to now is 93.0 secs
total energy = -300.33886815 Ry
Harris-Foulkes estimate = -300.34009645 Ry
estimated scf accuracy < 0.00439834 Ry
iteration # 5 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.16E-05, avg # of iterations = 5.1
total cpu time spent up to now is 97.7 secs
total energy = -300.33967014 Ry
Harris-Foulkes estimate = -300.34000334 Ry
estimated scf accuracy < 0.00175483 Ry
iteration # 6 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.62E-06, avg # of iterations = 2.4
total cpu time spent up to now is 101.0 secs
total energy = -300.33976317 Ry
Harris-Foulkes estimate = -300.33981274 Ry
estimated scf accuracy < 0.00013691 Ry
iteration # 7 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.60E-07, avg # of iterations = 3.5
total cpu time spent up to now is 105.1 secs
total energy = -300.33979616 Ry
Harris-Foulkes estimate = -300.33980229 Ry
estimated scf accuracy < 0.00002244 Ry
iteration # 8 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.91E-08, avg # of iterations = 2.0
total cpu time spent up to now is 108.5 secs
total energy = -300.33979799 Ry
Harris-Foulkes estimate = -300.33979903 Ry
estimated scf accuracy < 0.00000423 Ry
iteration # 9 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.11E-08, avg # of iterations = 2.9
total cpu time spent up to now is 112.1 secs
total energy = -300.33979870 Ry
Harris-Foulkes estimate = -300.33979899 Ry
estimated scf accuracy < 0.00000129 Ry
iteration # 10 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.40E-09, avg # of iterations = 2.0
total cpu time spent up to now is 115.3 secs
total energy = -300.33979884 Ry
Harris-Foulkes estimate = -300.33979884 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 11 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.58E-11, avg # of iterations = 3.3
total cpu time spent up to now is 119.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2957 PWs) bands (ev):
-43.7939 -43.7939 -21.3306 -21.3306 -19.3129 -19.3129 -19.1348 -19.1348
-3.9505 -3.9505 -3.9489 -3.9489 -3.4908 -3.4908 -3.1298 -3.1298
-3.0616 -3.0616 -2.9847 -2.9847 -1.9950 -1.9950 2.9711 2.9711
6.5158 6.5158 7.8100 7.8100 7.8285 7.8285 7.8958 7.8958
8.8954 8.8954 8.9637 8.9637 12.2834 12.2834 13.5551 13.5551
13.6193 13.6193 13.9202 13.9202 13.9347 13.9347
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1364 ( 2944 PWs) bands (ev):
-43.7937 -43.7937 -21.3306 -21.3306 -19.3129 -19.3129 -19.1348 -19.1348
-3.9504 -3.9504 -3.9349 -3.9349 -3.4656 -3.4656 -3.1297 -3.1297
-3.0885 -3.0885 -2.9846 -2.9846 -2.0474 -2.0474 3.4832 3.4832
5.1104 5.1104 7.8295 7.8296 7.8355 7.8355 8.8906 8.8906
8.9590 8.9594 9.5640 9.5640 11.6060 11.6060 13.5530 13.5530
13.6172 13.6186 13.9434 13.9441 13.9605 13.9605
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443-0.0000 ( 2964 PWs) bands (ev):
-43.7885 -43.7885 -21.3461 -21.3461 -19.3208 -19.3208 -19.1738 -19.1738
-3.9445 -3.9445 -3.9316 -3.9316 -3.3219 -3.3219 -3.1156 -3.1156
-3.0356 -3.0356 -2.9992 -2.9992 -1.9263 -1.9263 3.2349 3.2349
6.7193 6.7193 7.3789 7.3789 7.5127 7.5127 8.0168 8.0168
8.6202 8.6202 9.0238 9.0238 11.6739 11.6739 13.2434 13.2434
13.7354 13.7354 14.0051 14.0051 14.0441 14.0441
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1443 0.1364 ( 2966 PWs) bands (ev):
-43.7885 -43.7885 -21.3461 -21.3461 -19.3208 -19.3208 -19.1737 -19.1737
-3.9437 -3.9433 -3.9263 -3.9257 -3.2942 -3.2870 -3.1169 -3.1161
-3.0704 -3.0652 -2.9867 -2.9838 -1.9797 -1.9788 3.7123 3.7137
5.2958 5.2983 7.3740 7.3747 8.0182 8.0183 8.3838 8.3867
8.6174 8.6185 9.7894 9.7946 11.4019 11.4080 12.9401 12.9662
13.6760 13.6985 13.7762 13.7804 14.0107 14.0135
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0006 0.0004 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887-0.0000 ( 2982 PWs) bands (ev):
-43.7754 -43.7754 -21.3863 -21.3863 -19.3610 -19.3610 -19.2405 -19.2405
-3.9392 -3.9392 -3.9073 -3.9073 -3.1162 -3.1162 -3.0914 -3.0914
-3.0011 -3.0011 -2.7287 -2.7287 -1.7619 -1.7619 3.9512 3.9512
6.4210 6.4210 6.8392 6.8392 7.3521 7.3521 8.0348 8.0348
8.4544 8.4544 8.9205 8.9205 10.6281 10.6281 13.2326 13.2326
13.4947 13.4947 14.1147 14.1147 14.8268 14.8268
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2887 0.1364 ( 2977 PWs) bands (ev):
-43.7754 -43.7754 -21.3863 -21.3863 -19.3610 -19.3610 -19.2405 -19.2405
-3.9387 -3.9387 -3.9079 -3.9063 -3.1155 -3.1089 -3.0998 -3.0928
-3.0032 -2.9999 -2.7048 -2.6932 -1.8127 -1.8098 4.3465 4.3504
5.6215 5.6266 6.6220 6.6249 7.6207 7.6282 8.0253 8.0253
8.4655 8.4660 9.6671 9.6755 10.6542 10.6577 12.7134 12.7175
13.5483 13.5491 14.1427 14.1587 14.7568 14.9542
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330-0.0000 ( 2986 PWs) bands (ev):
-43.7622 -43.7622 -21.4304 -21.4304 -19.4356 -19.4356 -19.2645 -19.2645
-3.9436 -3.9436 -3.8981 -3.8981 -3.1152 -3.1152 -3.0679 -3.0679
-2.9438 -2.9438 -2.1817 -2.1817 -1.5936 -1.5936 4.7032 4.7032
5.8830 5.8830 6.2102 6.2102 7.5749 7.5749 7.8656 7.8656
8.7546 8.7546 8.8811 8.8811 10.2640 10.2640 12.1250 12.1250
13.4353 13.4353 13.5841 13.5841 14.2569 14.2569
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4330 0.1364 ( 3000 PWs) bands (ev):
-43.7624 -43.7624 -21.4305 -21.4305 -19.4356 -19.4356 -19.2645 -19.2645
-3.9436 -3.9436 -3.8989 -3.8978 -3.1167 -3.1151 -3.0708 -3.0674
-2.9429 -2.9422 -2.1526 -2.1449 -1.6385 -1.6342 4.9696 4.9750
5.5880 5.6030 6.3006 6.3053 7.3511 7.3552 7.5622 7.5623
8.8837 8.8839 9.2723 9.2802 10.2785 10.2807 12.2002 12.2098
13.3369 13.3380 13.6253 13.6257 14.7090 14.7300
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.0000 ( 2974 PWs) bands (ev):
-43.7566 -43.7566 -21.4498 -21.4498 -19.4706 -19.4706 -19.2679 -19.2679
-3.9473 -3.9473 -3.8979 -3.8979 -3.1251 -3.1251 -3.0526 -3.0526
-2.9140 -2.9140 -1.9229 -1.9229 -1.5213 -1.5213 4.8619 4.8619
5.8179 5.8179 5.9481 5.9481 7.4080 7.4080 8.6493 8.6493
8.7326 8.7326 9.0201 9.0201 9.6175 9.6175 11.1865 11.1865
13.4247 13.4247 13.7584 13.7584 14.2704 14.2704
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.1364 ( 2994 PWs) bands (ev):
-43.7568 -43.7568 -21.4498 -21.4498 -19.4706 -19.4706 -19.2679 -19.2679
-3.9475 -3.9474 -3.8981 -3.8973 -3.1258 -3.1250 -3.0541 -3.0518
-2.9136 -2.9132 -1.8947 -1.8883 -1.5633 -1.5590 4.9608 4.9670
5.6833 5.6845 6.1636 6.1851 7.3936 7.3936 7.8194 7.8290
8.7780 8.7896 9.0437 9.0447 10.2787 10.2975 11.2318 11.2529
13.7618 13.7764 13.8385 13.8403 14.3340 14.3853
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9708
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165-0.0000 ( 2985 PWs) bands (ev):
-43.7793 -43.7793 -21.3772 -21.3708 -19.3434 -19.3409 -19.2352 -19.2234
-3.9363 -3.9334 -3.9186 -3.9125 -3.1501 -3.1297 -3.1071 -3.0754
-3.0182 -3.0120 -2.8612 -2.8580 -1.8108 -1.8085 3.7277 3.7333
6.6967 6.7109 7.1223 7.1228 7.1725 7.1793 7.8759 7.8876
8.2452 8.2854 9.2086 9.2423 10.8783 10.9073 13.0456 13.0883
13.3840 13.4506 14.1880 14.2269 14.6530 14.6841
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.2165 0.1364 ( 2982 PWs) bands (ev):
-43.7793 -43.7793 -21.3772 -21.3708 -19.3434 -19.3409 -19.2352 -19.2234
-3.9353 -3.9334 -3.9172 -3.9120 -3.1503 -3.1325 -3.0808 -3.0694
-3.0384 -3.0216 -2.8423 -2.8257 -1.8614 -1.8595 4.1496 4.1542
5.5740 5.5842 6.8255 6.8298 7.7356 7.7750 8.1458 8.1835
8.2542 8.2898 9.8416 9.8548 10.8847 10.9101 12.5981 12.6071
13.4992 13.5446 13.8410 13.8909 14.6954 14.7553
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608-0.0000 ( 3001 PWs) bands (ev):
-43.7663 -43.7663 -21.4239 -21.4080 -19.4057 -19.3940 -19.2797 -19.2690
-3.9295 -3.9286 -3.9056 -3.8994 -3.1223 -3.1195 -3.0594 -3.0524
-2.9920 -2.9799 -2.3640 -2.3449 -1.6425 -1.6377 4.5116 4.5280
6.1746 6.1852 6.4777 6.4934 7.3447 7.3571 7.6549 7.6561
8.3745 8.4332 9.1011 9.1238 10.3142 10.3688 13.0980 13.1927
13.3467 13.3646 13.9316 13.9467 14.1877 14.2338
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.3608 0.1364 ( 2988 PWs) bands (ev):
-43.7661 -43.7661 -21.4239 -21.4080 -19.4057 -19.3940 -19.2797 -19.2689
-3.9294 -3.9282 -3.9058 -3.8996 -3.1258 -3.1218 -3.0582 -3.0523
-2.9897 -2.9795 -2.3350 -2.3074 -1.6860 -1.6830 4.8596 4.8717
5.7162 5.7280 6.4738 6.4878 6.9046 6.9254 8.0173 8.0489
8.3605 8.4179 9.4989 9.5131 10.3531 10.4050 12.8421 12.8721
13.3730 13.4481 13.7857 13.8182 14.2526 14.3124
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.5052-0.0000 ( 2971 PWs) bands (ev):
-43.7565 -43.7565 -21.4588 -21.4360 -19.4691 -19.4413 -19.2895 -19.2855
-3.9328 -3.9292 -3.8997 -3.8938 -3.1247 -3.1111 -3.0551 -3.0495
-2.9480 -2.9383 -1.9458 -1.9107 -1.5161 -1.5103 5.0105 5.0162
5.8885 5.9010 5.9538 5.9620 7.3343 7.3525 8.1789 8.2156
8.5544 8.5878 8.8112 8.8185 10.2541 10.2892 11.3225 11.3386
13.6810 13.7379 13.8102 13.8164 14.3012 14.3750
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1666 0.0578
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1250 0.5052 0.1364 ( 2998 PWs) bands (ev):
-43.7568 -43.7568 -21.4589 -21.4360 -19.4691 -19.4413 -19.2895 -19.2855
-3.9331 -3.9293 -3.8998 -3.8938 -3.1258 -3.1112 -3.0559 -3.0497
-2.9469 -2.9382 -1.9168 -1.8760 -1.5540 -1.5506 5.1547 5.1680
5.6879 5.7010 6.2354 6.2512 6.9841 6.9856 8.0225 8.0348
8.3559 8.4166 9.1334 9.1465 10.4548 10.5189 11.4468 11.4842
13.5103 13.5477 13.9883 14.0232 14.3740 14.4275
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.4330-0.0000 ( 3001 PWs) bands (ev):
-43.7569 -43.7569 -21.4613 -21.4289 -19.4575 -19.4115 -19.3129 -19.3119
-3.9166 -3.9081 -3.9005 -3.8954 -3.1183 -3.1058 -3.0423 -3.0412
-2.9882 -2.9768 -1.9582 -1.9089 -1.5092 -1.5009 5.1260 5.1389
5.8431 5.8631 6.3264 6.3343 7.2503 7.2718 7.4251 7.4784
8.4040 8.4203 8.9110 8.9180 10.6115 10.6886 12.0155 12.0845
13.3608 13.4014 13.7320 13.8059 13.9133 13.9256
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.4330 0.1364 ( 3004 PWs) bands (ev):
-43.7569 -43.7569 -21.4613 -21.4289 -19.4575 -19.4115 -19.3129 -19.3119
-3.9169 -3.9079 -3.9003 -3.8954 -3.1200 -3.1062 -3.0425 -3.0413
-2.9864 -2.9769 -1.9297 -1.8727 -1.5447 -1.5422 5.3462 5.3583
5.7522 5.7689 6.3803 6.3980 6.7322 6.7449 7.5643 7.6310
8.3437 8.3676 9.2161 9.2328 10.5771 10.6521 12.0631 12.2075
13.2011 13.2502 13.5838 13.7293 13.9812 14.0196
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.5774-0.0000 ( 2989 PWs) bands (ev):
-43.7528 -43.7528 -21.4766 -21.4372 -19.4816 -19.4136 -19.3362 -19.3227
-3.9166 -3.9027 -3.8916 -3.8893 -3.1080 -3.0803 -3.0472 -3.0387
-2.9949 -2.9861 -1.7785 -1.7145 -1.4483 -1.4391 5.5225 5.5411
5.5717 5.6032 6.1511 6.1859 7.0799 7.1387 7.4445 7.4842
8.6160 8.6252 9.2172 9.2318 10.5292 10.5501 11.4282 11.4848
12.6204 12.6422 13.0907 13.1285 14.3170 14.3528
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.5774 0.1364 ( 2994 PWs) bands (ev):
-43.7529 -43.7529 -21.4766 -21.4372 -19.4816 -19.4136 -19.3362 -19.3227
-3.9167 -3.9026 -3.8915 -3.8892 -3.1085 -3.0801 -3.0478 -3.0386
-2.9941 -2.9861 -1.7511 -1.6803 -1.4807 -1.4779 5.4651 5.4800
5.6875 5.7201 6.3710 6.3988 7.0633 7.0810 7.1810 7.2212
8.1200 8.1463 9.6417 9.6729 10.8163 10.8563 11.2452 11.2809
12.7426 12.8438 12.9874 13.0744 14.7072 14.7384
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9832 0.8092
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 11.3006 ev
! total energy = -300.33979885 Ry
Harris-Foulkes estimate = -300.33979886 Ry
estimated scf accuracy < 8.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -80.97388693 Ry
hartree contribution = 63.35236715 Ry
xc contribution = -75.15442236 Ry
ewald contribution = -207.56377300 Ry
smearing contrib. (-TS) = -0.00008371 Ry
convergence has been achieved in 11 iterations
Writing output data file NbInS2.save
init_run : 5.36s CPU 26.85s WALL ( 1 calls)
electrons : 43.99s CPU 47.43s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.76s CPU 5.67s WALL ( 1 calls)
potinit : 0.31s CPU 2.81s WALL ( 1 calls)
Called by electrons:
c_bands : 34.65s CPU 35.58s WALL ( 11 calls)
sum_band : 5.80s CPU 6.42s WALL ( 11 calls)
v_of_rho : 0.29s CPU 1.50s WALL ( 12 calls)
v_h : 0.01s CPU 0.01s WALL ( 12 calls)
v_xc : 0.28s CPU 0.84s WALL ( 12 calls)
newd : 2.68s CPU 2.97s WALL ( 12 calls)
mix_rho : 0.61s CPU 1.54s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.13s WALL ( 460 calls)
cegterg : 32.87s CPU 33.55s WALL ( 220 calls)
Called by sum_band:
sum_band:bec : 0.69s CPU 0.79s WALL ( 220 calls)
addusdens : 0.75s CPU 0.76s WALL ( 11 calls)
Called by *egterg:
h_psi : 18.26s CPU 19.22s WALL ( 918 calls)
s_psi : 2.41s CPU 2.54s WALL ( 918 calls)
g_psi : 0.02s CPU 0.03s WALL ( 678 calls)
cdiaghg : 8.75s CPU 11.13s WALL ( 898 calls)
cegterg:over : 2.48s CPU 2.27s WALL ( 678 calls)
cegterg:upda : 0.18s CPU 0.54s WALL ( 678 calls)
cegterg:last : 0.10s CPU 0.19s WALL ( 220 calls)
Called by h_psi:
h_psi:vloc : 13.51s CPU 13.80s WALL ( 918 calls)
h_psi:vnl : 4.73s CPU 5.38s WALL ( 918 calls)
add_vuspsi : 1.54s CPU 1.80s WALL ( 918 calls)
General routines
calbec : 4.32s CPU 4.60s WALL ( 1138 calls)
fft : 0.89s CPU 2.74s WALL ( 356 calls)
ffts : 0.03s CPU 0.07s WALL ( 92 calls)
fftw : 15.47s CPU 15.78s WALL ( 122008 calls)
interpolate : 0.11s CPU 0.18s WALL ( 92 calls)
Parallel routines
fft_scatter : 10.69s CPU 11.59s WALL ( 122456 calls)
PWSCF : 0m57.62s CPU 2m 3.46s WALL
This run was terminated on: 15:29:59 9Oct2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=