Program PWSCF v.5.1.1 starts on 28Oct2015 at 19: 1:56
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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 47 34 9 1720 1040 155
Max 49 35 10 1724 1061 160
Sum 2305 1649 465 82663 50541 7497
bravais-lattice index = 14
lattice parameter (alat) = 10.3935 a.u.
unit-cell volume = 1122.7539 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 70.00
number of Kohn-Sham states= 84
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)= 10.393493 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
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 Cu read from file:
/home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: bfb9b73be46f5385f72b338ff57911ad
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1199 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)
Cu 11.00 63.54600 Cu( 1.00)
24 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 [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( 0 0 -1 )
( -1 0 0 )
( 0 1 0 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 0 0 -1 )
( 1 0 0 )
( 0 -1 0 )
cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 )
( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 0 1 )
( -1 0 0 )
( 0 -1 0 )
cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( 0 -1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 -1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( 0 1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 17 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s(17) = ( 0 0 -1 )
( 0 1 0 )
( -1 0 0 )
cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 )
( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s(18) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(18) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 19 inv. 90 deg rotation - cart. axis [0,1,0]
cryst. s(19) = ( 0 0 1 )
( 0 -1 0 )
( -1 0 0 )
cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0]
cryst. s(20) = ( 0 0 -1 )
( 0 -1 0 )
( 1 0 0 )
cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 )
( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 21 inv. 180 deg rotation - cart. axis [0,1,1]
cryst. s(21) = ( 1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(22) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s(22) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0]
cryst. s(23) = ( -1 0 0 )
( 0 0 1 )
( 0 -1 0 )
cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 24 inv. 90 deg rotation - cart. axis [1,0,0]
cryst. s(24) = ( -1 0 0 )
( 0 0 -1 )
( 0 1 0 )
cart. s(24) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
double point group T_d (-43m)
there are 8 classes and 3 irreducible representations
the character table:
E -E 8C3 -8C3 3C2 6s_d 6S4 -6S4
-3C2 -6s_d
G_6 2.00 -2.00 1.00 -1.00 0.00 0.00 1.41 -1.41
G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.41 1.41
G_8 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00
the symmetry operations in each class:
E 1
3C2 -3C2 2 -2 3 -3 4 -4
8C3 5 7 8 6 12 9 10 11
6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22
6S4 15 16 20 19 23 24
-E -1
-8C3 -5 -7 -8 -6 -12 -9 -10 -11
-6S4 -15 -16 -20 -19 -23 -24
Cartesian axes
number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.1920000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
Dense grid: 82663 G-vectors FFT dimensions: ( 60, 60, 60)
Smooth grid: 50541 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.34 Mb ( 266, 84)
NL pseudopotentials 0.55 Mb ( 133, 272)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.01 Mb ( 1722)
G-vector shells 0.00 Mb ( 427)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.36 Mb ( 266, 336)
Each subspace H/S matrix 1.72 Mb ( 336, 336)
Each <psi_i|beta_j> matrix 0.70 Mb ( 272, 2, 84)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Check: negative/imaginary core charge= -0.000005 0.000000
Initial potential from superposition of free atoms
starting charge 69.99785, renormalised to 70.00000
Starting wfc are 112 randomized atomic wfcs
total cpu time spent up to now is 46.3 secs
per-process dynamical memory: 51.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.22E-04, avg # of iterations = 2.5
total cpu time spent up to now is 61.8 secs
total energy = -570.29634349 Ry
Harris-Foulkes estimate = -570.43239333 Ry
estimated scf accuracy < 0.34278103 Ry
iteration # 2 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.90E-04, avg # of iterations = 2.0
total cpu time spent up to now is 68.9 secs
total energy = -570.32820122 Ry
Harris-Foulkes estimate = -570.38940184 Ry
estimated scf accuracy < 0.23051692 Ry
iteration # 3 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.29E-04, avg # of iterations = 1.5
total cpu time spent up to now is 74.4 secs
total energy = -570.34713163 Ry
Harris-Foulkes estimate = -570.35647002 Ry
estimated scf accuracy < 0.03137102 Ry
iteration # 4 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.48E-05, avg # of iterations = 4.0
total cpu time spent up to now is 84.5 secs
total energy = -570.35177192 Ry
Harris-Foulkes estimate = -570.35306387 Ry
estimated scf accuracy < 0.00782993 Ry
iteration # 5 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.12E-05, avg # of iterations = 2.0
total cpu time spent up to now is 90.3 secs
total energy = -570.35209950 Ry
Harris-Foulkes estimate = -570.35240960 Ry
estimated scf accuracy < 0.00225736 Ry
iteration # 6 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.22E-06, avg # of iterations = 2.2
total cpu time spent up to now is 96.7 secs
total energy = -570.35230942 Ry
Harris-Foulkes estimate = -570.35251957 Ry
estimated scf accuracy < 0.00101179 Ry
iteration # 7 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.45E-06, avg # of iterations = 1.3
total cpu time spent up to now is 102.0 secs
total energy = -570.35238598 Ry
Harris-Foulkes estimate = -570.35240242 Ry
estimated scf accuracy < 0.00004649 Ry
iteration # 8 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.64E-08, avg # of iterations = 3.2
total cpu time spent up to now is 110.3 secs
total energy = -570.35240224 Ry
Harris-Foulkes estimate = -570.35240559 Ry
estimated scf accuracy < 0.00000911 Ry
iteration # 9 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.30E-08, avg # of iterations = 2.0
total cpu time spent up to now is 117.1 secs
total energy = -570.35240197 Ry
Harris-Foulkes estimate = -570.35240409 Ry
estimated scf accuracy < 0.00000665 Ry
iteration # 10 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.51E-09, avg # of iterations = 2.0
total cpu time spent up to now is 123.0 secs
total energy = -570.35240305 Ry
Harris-Foulkes estimate = -570.35240307 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 11 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.30E-10, avg # of iterations = 3.7
total cpu time spent up to now is 131.3 secs
total energy = -570.35240313 Ry
Harris-Foulkes estimate = -570.35240313 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 12 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.32E-11, avg # of iterations = 2.0
total cpu time spent up to now is 137.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6355 PWs) bands (ev):
-48.7714 -48.7714 -26.3894 -26.3894 -24.3060 -24.3060 -24.3060 -24.3060
-7.0259 -7.0259 -6.0223 -6.0223 -5.9918 -5.9918 -5.9918 -5.9918
0.7035 0.7035 0.7035 0.7035 1.6008 1.6008 2.3126 2.3126
2.3126 2.3126 2.3473 2.3473 2.9724 2.9724 3.0106 3.0106
3.0106 3.0106 3.4705 3.4705 3.4913 3.4913 3.4913 3.4913
3.5520 3.5520 3.5520 3.5520 4.2955 4.2955 4.3715 4.3715
4.3715 4.3715 4.5010 4.5010 4.5010 4.5010 4.5292 4.5292
4.7935 4.7935 4.9518 4.9518 4.9518 4.9518 4.9704 4.9704
6.0024 6.0024 6.0024 6.0024 6.0892 6.0892 8.1803 8.1803
8.2022 8.2022 8.2022 8.2022 8.2685 8.2685 8.2685 8.2685
8.4583 8.4583 12.0682 12.0682
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2000 ( 6327 PWs) bands (ev):
-48.7713 -48.7713 -26.3897 -26.3897 -24.3069 -24.3069 -24.3060 -24.3060
-6.9438 -6.9438 -6.1015 -6.1015 -6.0091 -6.0091 -5.9920 -5.9920
0.7890 0.7890 0.8672 0.8672 1.7041 1.7041 2.1650 2.1650
2.3536 2.3536 2.3755 2.3755 2.7990 2.7990 2.9591 2.9591
2.9828 2.9828 3.2204 3.2204 3.4877 3.4877 3.5057 3.5057
3.6047 3.6047 3.7784 3.7784 4.1905 4.1905 4.3155 4.3155
4.3308 4.3308 4.4747 4.4747 4.5017 4.5017 4.5580 4.5580
4.8062 4.8062 4.8906 4.8906 4.9521 4.9521 5.0045 5.0045
5.7412 5.7412 5.9374 5.9374 5.9869 5.9869 7.9544 7.9544
8.2953 8.2953 8.3523 8.3523 8.3904 8.3904 8.4091 8.4091
9.1454 9.1454 11.8464 11.8464
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4000 ( 6311 PWs) bands (ev):
-48.7711 -48.7711 -26.3902 -26.3902 -24.3082 -24.3082 -24.3060 -24.3060
-6.7433 -6.7433 -6.3246 -6.3246 -6.0095 -6.0095 -5.9923 -5.9923
0.9608 0.9608 1.2657 1.2657 1.7669 1.7669 2.0393 2.0393
2.4265 2.4265 2.4432 2.4432 2.4757 2.4757 2.7555 2.7555
2.9122 2.9122 2.9362 2.9362 3.5089 3.5089 3.5389 3.5389
3.6638 3.6638 4.0594 4.0594 4.0857 4.0857 4.2131 4.2131
4.2654 4.2654 4.3975 4.3975 4.4705 4.4705 4.5003 4.5003
4.8023 4.8023 4.8448 4.8448 5.0142 5.0142 5.0622 5.0622
5.3532 5.3532 5.8547 5.8547 5.8876 5.8876 7.8003 7.8003
8.3553 8.3553 8.5723 8.5723 8.6029 8.6029 8.6272 8.6272
10.1606 10.1606 11.6239 11.6240
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000 0.2000 ( 6330 PWs) bands (ev):
-48.7712 -48.7712 -26.3900 -26.3900 -24.3073 -24.3073 -24.3064 -24.3064
-6.8663 -6.8660 -6.1055 -6.0982 -6.0805 -6.0771 -6.0115 -6.0034
0.9015 0.9066 0.9666 0.9700 1.7894 1.7920 2.0719 2.0803
2.3334 2.3528 2.3985 2.3991 2.7324 2.7340 2.8105 2.8411
2.9340 2.9626 3.2088 3.2390 3.3017 3.3226 3.4661 3.4890
3.7024 3.7117 3.8726 3.8807 4.0985 4.1815 4.2055 4.2298
4.3145 4.3626 4.4013 4.4092 4.4975 4.5227 4.6457 4.6495
4.7126 4.8059 4.8271 4.8351 4.9479 4.9535 5.1724 5.2260
5.4858 5.4939 5.8228 5.8312 5.9884 6.0010 8.0692 8.1124
8.1475 8.1572 8.3800 8.3888 8.4720 8.5420 8.5773 8.5866
9.5422 9.5458 11.9614 11.9699
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000 0.4000 ( 6284 PWs) bands (ev):
-48.7710 -48.7710 -26.3905 -26.3905 -24.3085 -24.3085 -24.3066 -24.3066
-6.6770 -6.6767 -6.2992 -6.2926 -6.0718 -6.0628 -6.0317 -6.0223
1.0587 1.0650 1.3000 1.3013 1.7323 1.7350 2.0797 2.0859
2.3922 2.4073 2.4446 2.4473 2.4772 2.4869 2.6784 2.6961
2.8867 2.8921 2.9114 2.9229 3.3432 3.3571 3.4120 3.4390
3.7443 3.7486 4.0254 4.0750 4.0877 4.1078 4.1596 4.1780
4.2447 4.3112 4.3641 4.3956 4.4985 4.5344 4.6160 4.6506
4.6991 4.7236 4.8074 4.8247 4.9671 5.0000 5.1901 5.2306
5.3466 5.4036 5.7014 5.7373 5.8387 5.8551 7.9574 7.9844
8.3377 8.3874 8.4708 8.4723 8.5784 8.6271 8.8071 8.8567
10.3559 10.3614 11.7321 11.7467
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4000 0.4000 ( 6308 PWs) bands (ev):
-48.7710 -48.7710 -26.3910 -26.3910 -24.3093 -24.3093 -24.3072 -24.3072
-6.5157 -6.5152 -6.2422 -6.2346 -6.2161 -6.2120 -6.1007 -6.0897
1.2327 1.2411 1.3949 1.3976 1.5848 1.5868 2.2828 2.2886
2.4020 2.4138 2.4371 2.4480 2.5260 2.5320 2.5603 2.5698
2.7503 2.7686 2.8886 2.9011 3.1367 3.1537 3.2126 3.2308
3.8049 3.8089 4.0704 4.1296 4.1334 4.1602 4.1668 4.1711
4.2883 4.2914 4.3058 4.3284 4.4020 4.5098 4.6748 4.6904
4.7853 4.8049 4.8406 4.8574 4.8797 4.8940 5.0319 5.0843
5.4874 5.5207 5.5338 5.5458 5.9310 5.9410 8.2430 8.2551
8.2838 8.3298 8.3676 8.3732 8.8698 8.9286 8.9435 8.9439
10.8475 10.8539 11.5338 11.5409
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2000 0.2000 ( 6322 PWs) bands (ev):
-48.7712 -48.7712 -26.3903 -26.3903 -24.3073 -24.3073 -24.3073 -24.3073
-6.7935 -6.7935 -6.1078 -6.1078 -6.0830 -6.0798 -6.0727 -6.0727
1.0220 1.0223 1.0223 1.0315 1.8461 1.8461 1.9803 1.9803
2.3598 2.3877 2.3920 2.3920 2.7199 2.7199 2.7240 2.7258
2.8897 2.8897 3.1819 3.1819 3.3193 3.3193 3.3200 3.3451
3.8355 3.8355 3.8745 3.8815 4.1008 4.1515 4.1515 4.2813
4.2813 4.2874 4.3803 4.3803 4.5380 4.5380 4.5864 4.6248
4.7872 4.8084 4.8084 4.9065 4.9065 4.9083 5.2211 5.2211
5.3824 5.3824 5.8701 5.9054 5.9437 5.9437 8.1743 8.1743
8.1829 8.2189 8.2640 8.2640 8.6833 8.6940 8.6940 8.7248
9.7076 9.7076 11.9134 11.9221
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2000 0.4000 ( 6315 PWs) bands (ev):
-48.7711 -48.7711 -26.3908 -26.3908 -24.3087 -24.3087 -24.3073 -24.3073
-6.6165 -6.6164 -6.2785 -6.2698 -6.0976 -6.0890 -6.0751 -6.0711
1.1290 1.1366 1.3096 1.3116 1.6708 1.6709 2.0597 2.0675
2.3968 2.4163 2.4312 2.4335 2.5150 2.5244 2.6863 2.6887
2.8429 2.8623 2.8887 2.8909 3.2867 3.3091 3.3222 3.3273
3.7959 3.7979 4.0304 4.0505 4.0946 4.1221 4.1612 4.2435
4.2494 4.3329 4.3435 4.3443 4.5482 4.5727 4.6000 4.6503
4.6837 4.7032 4.7674 4.8194 4.9146 4.9421 5.0742 5.1919
5.5220 5.5529 5.7621 5.7889 5.8405 5.8506 8.0658 8.0768
8.2403 8.2724 8.4949 8.5096 8.7679 8.7732 8.9168 8.9501
10.2989 10.3001 11.5310 11.5400
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4000 0.4000 ( 6280 PWs) bands (ev):
-48.7709 -48.7709 -26.3913 -26.3913 -24.3093 -24.3093 -24.3080 -24.3080
-6.4707 -6.4707 -6.2383 -6.2315 -6.2124 -6.2077 -6.1302 -6.1202
1.2462 1.2551 1.3482 1.3526 1.5038 1.5050 2.1046 2.1141
2.4313 2.4427 2.4529 2.4551 2.5838 2.5905 2.6036 2.6132
2.8304 2.8407 2.8565 2.8692 3.1355 3.1520 3.1929 3.2031
3.8648 3.8727 4.0538 4.0944 4.1348 4.1508 4.1880 4.2136
4.2754 4.2979 4.3377 4.3489 4.4175 4.5098 4.6072 4.6371
4.6936 4.7344 4.7958 4.8029 4.8728 4.8830 4.9808 4.9920
5.6935 5.7143 5.7531 5.7568 5.9778 5.9841 8.1194 8.1308
8.2305 8.2352 8.6520 8.6801 8.9832 9.0109 9.0122 9.0405
10.5182 10.5188 11.1621 11.1662
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4000 0.4000 ( 6299 PWs) bands (ev):
-48.7709 -48.7709 -26.3918 -26.3918 -24.3094 -24.3094 -24.3094 -24.3094
-6.3650 -6.3650 -6.2359 -6.2359 -6.2132 -6.2113 -6.1916 -6.1916
1.2630 1.2630 1.2803 1.2900 1.3587 1.3587 1.9279 1.9279
2.4973 2.5097 2.5097 2.5126 2.6718 2.6731 2.6898 2.6898
2.7612 2.7612 2.9771 2.9771 3.1041 3.1166 3.1166 3.1224
3.9599 3.9599 4.0692 4.1235 4.1694 4.1694 4.2313 4.2313
4.2579 4.3268 4.3268 4.3535 4.4701 4.5027 4.5027 4.5637
4.5776 4.5776 4.7067 4.7067 4.8032 4.8320 4.8320 4.8637
6.0272 6.0335 6.0518 6.0518 6.1000 6.1000 8.1501 8.1619
8.1619 8.1759 8.9018 8.9018 9.0883 9.0984 9.0984 9.1161
10.3243 10.3243 10.7203 10.7329
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 6.3866 ev
! total energy = -570.35240314 Ry
Harris-Foulkes estimate = -570.35240314 Ry
estimated scf accuracy < 5.7E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -308.33327403 Ry
hartree contribution = 210.64594463 Ry
xc contribution = -172.71282275 Ry
ewald contribution = -299.95225099 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 12 iterations
Writing output data file NbCu3S4.save
init_run : 11.01s CPU 23.72s WALL ( 1 calls)
electrons : 88.02s CPU 91.51s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.24s CPU 3.47s WALL ( 1 calls)
potinit : 0.21s CPU 1.46s WALL ( 1 calls)
Called by electrons:
c_bands : 68.30s CPU 69.62s WALL ( 13 calls)
sum_band : 12.32s CPU 12.72s WALL ( 13 calls)
v_of_rho : 0.23s CPU 1.03s WALL ( 13 calls)
v_h : 0.06s CPU 0.06s WALL ( 13 calls)
v_xc : 0.16s CPU 0.74s WALL ( 13 calls)
newd : 7.45s CPU 7.63s WALL ( 13 calls)
mix_rho : 0.22s CPU 1.14s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.14s CPU 0.22s WALL ( 270 calls)
cegterg : 64.70s CPU 65.86s WALL ( 130 calls)
Called by sum_band:
sum_band:bec : 1.71s CPU 1.72s WALL ( 130 calls)
addusdens : 2.68s CPU 2.68s WALL ( 13 calls)
Called by *egterg:
h_psi : 32.13s CPU 33.24s WALL ( 454 calls)
s_psi : 6.52s CPU 6.63s WALL ( 454 calls)
g_psi : 0.05s CPU 0.06s WALL ( 314 calls)
cdiaghg : 15.33s CPU 15.29s WALL ( 434 calls)
cegterg:over : 5.58s CPU 5.51s WALL ( 314 calls)
cegterg:upda : 1.16s CPU 1.24s WALL ( 314 calls)
cegterg:last : 0.69s CPU 0.73s WALL ( 130 calls)
Called by h_psi:
h_psi:vloc : 20.31s CPU 20.58s WALL ( 454 calls)
h_psi:vnl : 11.76s CPU 12.56s WALL ( 454 calls)
add_vuspsi : 4.89s CPU 5.04s WALL ( 454 calls)
General routines
calbec : 9.56s CPU 10.18s WALL ( 584 calls)
fft : 0.69s CPU 1.92s WALL ( 397 calls)
ffts : 0.08s CPU 0.09s WALL ( 104 calls)
fftw : 23.32s CPU 23.40s WALL ( 131300 calls)
interpolate : 0.16s CPU 0.19s WALL ( 104 calls)
Parallel routines
fft_scatter : 16.24s CPU 16.17s WALL ( 131801 calls)
PWSCF : 1m47.98s CPU 2m24.11s WALL
This run was terminated on: 19: 4:19 28Oct2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=