Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:10:14
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 45 30 8 1901 1012 156
Max 46 31 9 1904 1036 161
Sum 3275 2175 631 136961 73709 11405
bravais-lattice index = 14
lattice parameter (alat) = 12.4326 a.u.
unit-cell volume = 1750.3183 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 68.00
number of Kohn-Sham states= 82
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 278.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 12.432577 celldm(2)= 1.000000 celldm(3)= 0.946947
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.273573
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.273573 0.961851 0.000000 )
a(3) = ( 0.000000 0.000000 0.946947 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.284424 -0.000000 )
b(2) = ( 0.000000 1.039662 -0.000000 )
b(3) = ( 0.000000 0.000000 1.056025 )
PseudoPot. # 1 for K read from file:
/users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1165 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 Sb read from file:
/users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6eab79124e5b154cf38452ae12125a85
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1243 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:
/users/gautes/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
K 9.00 39.09830 K( 1.00)
Sb 5.00 121.76000 Sb( 1.00)
Cu 11.00 63.54600 Cu( 1.00)
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
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 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4734736 )
isym = 3 inversion
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 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4734736 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [0,0,1]
-C2 -2
180 deg rotation - cart. axis [0,0,1] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [0,0,1]
-s_h -4
inv. 180 deg rotation - cart. axis [0,0,1] E
Cartesian axes
number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2640063), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5280126), wk = 0.0156250
k( 4) = ( 0.0000000 0.2599155 -0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.2599155 0.2640063), wk = 0.0625000
k( 6) = ( 0.0000000 0.2599155 -0.5280126), wk = 0.0312500
k( 7) = ( 0.0000000 -0.5198310 0.0000000), wk = 0.0156250
k( 8) = ( 0.0000000 -0.5198310 0.2640063), wk = 0.0312500
k( 9) = ( 0.0000000 -0.5198310 -0.5280126), wk = 0.0156250
k( 10) = ( 0.2500000 0.0711060 -0.0000000), wk = 0.0312500
k( 11) = ( 0.2500000 0.0711060 0.2640063), wk = 0.0625000
k( 12) = ( 0.2500000 0.0711060 -0.5280126), wk = 0.0312500
k( 13) = ( 0.2500000 0.3310214 -0.0000000), wk = 0.0312500
k( 14) = ( 0.2500000 0.3310214 0.2640063), wk = 0.0625000
k( 15) = ( 0.2500000 0.3310214 -0.5280126), wk = 0.0312500
k( 16) = ( 0.2500000 -0.4487250 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 -0.4487250 0.2640063), wk = 0.0625000
k( 18) = ( 0.2500000 -0.4487250 -0.5280126), wk = 0.0312500
k( 19) = ( 0.2500000 -0.1888095 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 -0.1888095 0.2640063), wk = 0.0625000
k( 21) = ( 0.2500000 -0.1888095 -0.5280126), wk = 0.0312500
k( 22) = ( -0.5000000 -0.1422119 0.0000000), wk = 0.0156250
k( 23) = ( -0.5000000 -0.1422119 0.2640063), wk = 0.0312500
k( 24) = ( -0.5000000 -0.1422119 -0.5280126), wk = 0.0156250
k( 25) = ( -0.5000000 0.1177036 0.0000000), wk = 0.0312500
k( 26) = ( -0.5000000 0.1177036 0.2640063), wk = 0.0625000
k( 27) = ( -0.5000000 0.1177036 -0.5280126), wk = 0.0312500
k( 28) = ( -0.5000000 -0.6620429 0.0000000), wk = 0.0156250
k( 29) = ( -0.5000000 -0.6620429 0.2640063), wk = 0.0312500
k( 30) = ( -0.5000000 -0.6620429 -0.5280126), wk = 0.0156250
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500
k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250
k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500
k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250
k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0312500
k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000
k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500
k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500
k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000
k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000
k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500
k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000
k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500
k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250
k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500
k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250
k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500
k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000
k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500
k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250
k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500
k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
Dense grid: 136961 G-vectors FFT dimensions: ( 72, 72, 64)
Smooth grid: 73709 G-vectors FFT dimensions: ( 54, 54, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.35 Mb ( 280, 82)
NL pseudopotentials 0.58 Mb ( 140, 272)
Each V/rho on FFT grid 0.08 Mb ( 5184)
Each G-vector array 0.01 Mb ( 1904)
G-vector shells 0.01 Mb ( 953)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.40 Mb ( 280, 328)
Each subspace H/S matrix 0.04 Mb ( 54, 54)
Each <psi_i|beta_j> matrix 0.68 Mb ( 272, 2, 82)
Arrays for rho mixing 0.63 Mb ( 5184, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 67.92304, renormalised to 68.00000
Starting wfc are 116 randomized atomic wfcs
total cpu time spent up to now is 7.6 secs
per-process dynamical memory: 60.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.70E-04, avg # of iterations = 4.1
total cpu time spent up to now is 27.7 secs
total energy = -520.50139637 Ry
Harris-Foulkes estimate = -520.64363953 Ry
estimated scf accuracy < 0.22708336 Ry
iteration # 2 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-04, avg # of iterations = 5.5
total cpu time spent up to now is 40.7 secs
total energy = -520.54203758 Ry
Harris-Foulkes estimate = -520.60215587 Ry
estimated scf accuracy < 0.10687618 Ry
iteration # 3 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-04, avg # of iterations = 3.7
total cpu time spent up to now is 51.3 secs
total energy = -520.55922345 Ry
Harris-Foulkes estimate = -520.58844690 Ry
estimated scf accuracy < 0.08333204 Ry
iteration # 4 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.23E-04, avg # of iterations = 2.0
total cpu time spent up to now is 59.8 secs
total energy = -520.57379944 Ry
Harris-Foulkes estimate = -520.57469678 Ry
estimated scf accuracy < 0.00343367 Ry
iteration # 5 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.05E-06, avg # of iterations = 5.1
total cpu time spent up to now is 71.0 secs
total energy = -520.57444623 Ry
Harris-Foulkes estimate = -520.57455948 Ry
estimated scf accuracy < 0.00024538 Ry
iteration # 6 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.61E-07, avg # of iterations = 3.3
total cpu time spent up to now is 80.6 secs
total energy = -520.57450129 Ry
Harris-Foulkes estimate = -520.57450200 Ry
estimated scf accuracy < 0.00000622 Ry
iteration # 7 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.14E-09, avg # of iterations = 3.2
total cpu time spent up to now is 91.4 secs
total energy = -520.57450502 Ry
Harris-Foulkes estimate = -520.57450511 Ry
estimated scf accuracy < 0.00000134 Ry
iteration # 8 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.98E-09, avg # of iterations = 2.0
total cpu time spent up to now is 100.6 secs
total energy = -520.57450533 Ry
Harris-Foulkes estimate = -520.57450530 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 9 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-10, avg # of iterations = 2.7
total cpu time spent up to now is 110.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9281 PWs) bands (ev):
-26.2232 -26.2232 -26.1938 -26.1938 -26.1831 -26.1831 -26.1807 -26.1807
-9.9584 -9.9584 -9.9474 -9.9474 -9.9361 -9.9361 -9.8078 -9.8078
-9.7184 -9.7184 -9.6924 -9.6924 -9.6827 -9.6827 -9.6298 -9.6298
-9.6298 -9.6298 -9.5513 -9.5513 -9.5330 -9.5330 -9.5097 -9.5097
-3.9901 -3.9901 -3.2756 -3.2756 1.4152 1.4152 1.6500 1.6500
2.2028 2.2028 2.3218 2.3218 2.6843 2.6843 2.7832 2.7832
2.8272 2.8272 2.8979 2.8979 2.9568 2.9568 3.0512 3.0512
3.1635 3.1635 3.4385 3.4385 3.8589 3.8589 3.9475 3.9475
3.9762 3.9762 4.4433 4.4433 5.6821 5.6821 5.8917 5.8917
6.1731 6.1731 7.0863 7.0863 7.6465 7.6465 8.2115 8.2115
8.9811 8.9811
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 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 0.2640 ( 9257 PWs) bands (ev):
-26.2188 -26.2188 -26.1981 -26.1981 -26.1827 -26.1827 -26.1810 -26.1810
-9.9553 -9.9553 -9.9526 -9.9526 -9.9257 -9.9257 -9.8270 -9.8270
-9.7338 -9.7338 -9.7086 -9.7086 -9.6776 -9.6776 -9.6150 -9.6150
-9.5935 -9.5935 -9.5747 -9.5747 -9.5281 -9.5281 -9.5116 -9.5116
-3.8760 -3.8760 -3.3687 -3.3687 1.5640 1.5640 1.7110 1.7110
2.2649 2.2649 2.3991 2.3991 2.5740 2.5740 2.6504 2.6504
2.7144 2.7144 2.8160 2.8160 2.8823 2.8823 3.0099 3.0099
3.0903 3.0903 3.2387 3.2387 3.6002 3.6002 3.9129 3.9129
4.0531 4.0531 4.4485 4.4485 6.3690 6.3690 6.4907 6.4907
6.5834 6.5834 7.2812 7.2812 7.6077 7.6077 8.3773 8.3773
8.4014 8.4014
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 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 0.0000-0.5280 ( 9186 PWs) bands (ev):
-26.2084 -26.2084 -26.2084 -26.2084 -26.1818 -26.1818 -26.1818 -26.1818
-9.9584 -9.9584 -9.9584 -9.9584 -9.8787 -9.8787 -9.8787 -9.8787
-9.7326 -9.7326 -9.7326 -9.7326 -9.6317 -9.6317 -9.6317 -9.6317
-9.5891 -9.5891 -9.5891 -9.5891 -9.5145 -9.5145 -9.5145 -9.5145
-3.6120 -3.6120 -3.6120 -3.6120 1.8153 1.8153 1.8153 1.8153
2.2920 2.2920 2.2920 2.2920 2.4807 2.4807 2.4807 2.4807
2.7109 2.7109 2.7109 2.7109 2.8476 2.8476 2.8476 2.8476
3.0329 3.0329 3.0329 3.0329 3.7480 3.7480 3.7480 3.7480
4.3109 4.3109 4.3109 4.3109 6.8159 6.8159 6.8159 6.8159
7.3262 7.3262 7.3262 7.3262 8.0419 8.0419 8.0419 8.0420
8.4216 8.4216
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 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 0.2599-0.0000 ( 9224 PWs) bands (ev):
-26.2200 -26.2200 -26.1978 -26.1978 -26.1856 -26.1856 -26.1772 -26.1772
-9.9564 -9.9564 -9.9497 -9.9497 -9.9234 -9.9234 -9.8277 -9.8277
-9.7204 -9.7204 -9.6939 -9.6939 -9.6703 -9.6703 -9.6551 -9.6551
-9.6031 -9.6031 -9.5557 -9.5557 -9.5319 -9.5319 -9.5147 -9.5147
-3.9193 -3.9193 -3.3234 -3.3234 1.5089 1.5089 1.6694 1.6694
2.1930 2.1930 2.3442 2.3442 2.6802 2.6802 2.7825 2.7825
2.8219 2.8219 2.8927 2.8927 2.9539 2.9539 3.0512 3.0512
3.1603 3.1603 3.2027 3.2027 3.5967 3.5967 3.7782 3.7782
4.0200 4.0200 4.3174 4.3174 5.9297 5.9297 6.3598 6.3598
6.7204 6.7204 7.4386 7.4386 7.5379 7.5379 8.1609 8.1609
8.6948 8.6948
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 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 0.2599 0.2640 ( 9217 PWs) bands (ev):
-26.2162 -26.2162 -26.1999 -26.1999 -26.1855 -26.1855 -26.1790 -26.1790
-9.9562 -9.9562 -9.9495 -9.9495 -9.9207 -9.9207 -9.8483 -9.8483
-9.7260 -9.7260 -9.6996 -9.6996 -9.6732 -9.6732 -9.6314 -9.6314
-9.5917 -9.5917 -9.5714 -9.5714 -9.5287 -9.5287 -9.5118 -9.5118
-3.8190 -3.8190 -3.3933 -3.3933 1.5169 1.5169 1.7286 1.7286
2.2517 2.2517 2.4158 2.4158 2.5216 2.5216 2.6428 2.6428
2.7069 2.7069 2.8139 2.8139 2.8781 2.8781 3.0004 3.0004
3.0677 3.0677 3.1549 3.1549 3.6409 3.6409 3.8833 3.8833
4.1774 4.1774 4.3990 4.3990 6.3871 6.3871 6.6318 6.6318
6.7006 6.7006 7.1603 7.1603 7.6929 7.6929 8.2425 8.2425
8.6168 8.6168
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 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 0.2599-0.5280 ( 9244 PWs) bands (ev):
-26.2074 -26.2074 -26.2074 -26.2074 -26.1829 -26.1829 -26.1829 -26.1829
-9.9561 -9.9561 -9.9519 -9.9519 -9.8948 -9.8948 -9.8899 -9.8899
-9.7246 -9.7246 -9.7179 -9.7179 -9.6367 -9.6367 -9.6362 -9.6362
-9.5958 -9.5958 -9.5775 -9.5775 -9.5220 -9.5220 -9.5116 -9.5116
-3.5914 -3.5914 -3.5910 -3.5910 1.6497 1.6497 1.6507 1.6507
2.3273 2.3273 2.3406 2.3406 2.4788 2.4788 2.5013 2.5013
2.7310 2.7310 2.7465 2.7465 2.8434 2.8434 2.8516 2.8516
3.0283 3.0283 3.0322 3.0322 3.8970 3.8970 3.9844 3.9844
4.2429 4.2429 4.3600 4.3600 6.4763 6.4763 6.4907 6.4907
7.2811 7.2811 7.2974 7.2974 7.9512 7.9512 7.9741 7.9741
8.7052 8.7069
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 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 = 0.0000-0.5198 0.0000 ( 9214 PWs) bands (ev):
-26.2149 -26.2149 -26.2040 -26.2040 -26.1860 -26.1860 -26.1757 -26.1757
-9.9543 -9.9543 -9.9508 -9.9508 -9.9064 -9.9064 -9.8519 -9.8519
-9.7125 -9.7125 -9.7099 -9.7099 -9.6646 -9.6646 -9.6538 -9.6538
-9.5936 -9.5936 -9.5604 -9.5604 -9.5294 -9.5294 -9.5206 -9.5206
-3.8329 -3.8329 -3.3869 -3.3869 1.6071 1.6071 1.7021 1.7021
2.1792 2.1792 2.4173 2.4173 2.6779 2.6779 2.7992 2.7992
2.8225 2.8225 2.8247 2.8247 2.8957 2.8957 2.9674 2.9674
3.0529 3.0529 3.1638 3.1638 3.4371 3.4371 3.6684 3.6684
4.0306 4.0306 4.2440 4.2440 6.1804 6.1804 6.4832 6.4832
7.4197 7.4197 7.6344 7.6344 8.2737 8.3048 8.3048 8.3959
8.3965 8.4226
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 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 = 0.0000-0.5198 0.2640 ( 9230 PWs) bands (ev):
-26.2121 -26.2121 -26.2035 -26.2035 -26.1866 -26.1866 -26.1783 -26.1783
-9.9569 -9.9569 -9.9456 -9.9456 -9.9124 -9.9124 -9.8717 -9.8717
-9.7186 -9.7186 -9.6909 -9.6909 -9.6675 -9.6675 -9.6482 -9.6482
-9.5912 -9.5912 -9.5704 -9.5704 -9.5288 -9.5288 -9.5119 -9.5119
-3.7510 -3.7510 -3.4289 -3.4289 1.5330 1.5330 1.6515 1.6515
2.2368 2.2368 2.4643 2.4643 2.4982 2.4982 2.6233 2.6233
2.6969 2.6969 2.8088 2.8088 2.8734 2.8734 2.9782 2.9782
3.0397 3.0397 3.1270 3.1270 3.6629 3.6629 3.9823 3.9823
4.1458 4.1458 4.3276 4.3276 6.3847 6.3847 6.5592 6.5592
6.8655 6.8655 7.3643 7.3643 7.7398 7.7398 8.3646 8.3646
8.5603 8.5610
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 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 = 0.0000-0.5198-0.5280 ( 9208 PWs) bands (ev):
-26.2063 -26.2063 -26.2063 -26.2063 -26.1839 -26.1839 -26.1839 -26.1839
-9.9471 -9.9471 -9.9471 -9.9471 -9.9074 -9.9074 -9.9074 -9.9074
-9.7107 -9.7107 -9.7107 -9.7107 -9.6411 -9.6411 -9.6411 -9.6411
-9.5856 -9.5856 -9.5856 -9.5856 -9.5178 -9.5178 -9.5178 -9.5178
-3.5703 -3.5703 -3.5703 -3.5703 1.5237 1.5237 1.5237 1.5237
2.3526 2.3526 2.3526 2.3526 2.4957 2.4957 2.4957 2.4957
2.7625 2.7625 2.7625 2.7625 2.8465 2.8465 2.8465 2.8465
3.0270 3.0270 3.0270 3.0270 4.0694 4.0694 4.0694 4.0694
4.3984 4.3984 4.3984 4.3984 6.1914 6.1914 6.1914 6.1914
6.8984 6.8984 6.8984 6.8984 8.4210 8.4210 8.4210 8.4210
9.0425 9.0425
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 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 = 0.2500 0.0711-0.0000 ( 9224 PWs) bands (ev):
-26.2200 -26.2200 -26.1978 -26.1978 -26.1856 -26.1856 -26.1772 -26.1772
-9.9564 -9.9564 -9.9497 -9.9497 -9.9234 -9.9234 -9.8277 -9.8277
-9.7204 -9.7204 -9.6939 -9.6939 -9.6703 -9.6703 -9.6551 -9.6551
-9.6031 -9.6031 -9.5557 -9.5557 -9.5319 -9.5319 -9.5147 -9.5147
-3.9193 -3.9193 -3.3234 -3.3234 1.5089 1.5089 1.6694 1.6694
2.1930 2.1930 2.3442 2.3442 2.6802 2.6802 2.7825 2.7825
2.8219 2.8219 2.8927 2.8927 2.9539 2.9539 3.0512 3.0512
3.1603 3.1603 3.2027 3.2027 3.5967 3.5967 3.7782 3.7782
4.0200 4.0200 4.3174 4.3174 5.9297 5.9297 6.3598 6.3598
6.7204 6.7204 7.4386 7.4386 7.5379 7.5379 8.1609 8.1609
8.6948 8.6948
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 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 = 0.2500 0.0711 0.2640 ( 9217 PWs) bands (ev):
-26.2162 -26.2162 -26.1999 -26.1999 -26.1855 -26.1855 -26.1790 -26.1790
-9.9562 -9.9562 -9.9495 -9.9495 -9.9207 -9.9207 -9.8483 -9.8483
-9.7260 -9.7260 -9.6996 -9.6996 -9.6732 -9.6732 -9.6314 -9.6314
-9.5917 -9.5917 -9.5714 -9.5714 -9.5287 -9.5287 -9.5118 -9.5118
-3.8190 -3.8190 -3.3933 -3.3933 1.5169 1.5169 1.7286 1.7286
2.2517 2.2517 2.4158 2.4158 2.5216 2.5216 2.6428 2.6428
2.7069 2.7069 2.8139 2.8139 2.8781 2.8781 3.0004 3.0004
3.0677 3.0677 3.1549 3.1549 3.6409 3.6409 3.8833 3.8833
4.1774 4.1774 4.3990 4.3990 6.3871 6.3871 6.6318 6.6318
6.7006 6.7006 7.1603 7.1603 7.6929 7.6929 8.2425 8.2425
8.6168 8.6168
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 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 = 0.2500 0.0711-0.5280 ( 9244 PWs) bands (ev):
-26.2074 -26.2074 -26.2074 -26.2074 -26.1829 -26.1829 -26.1829 -26.1829
-9.9561 -9.9561 -9.9519 -9.9519 -9.8948 -9.8948 -9.8899 -9.8899
-9.7246 -9.7246 -9.7179 -9.7179 -9.6367 -9.6367 -9.6362 -9.6362
-9.5958 -9.5958 -9.5775 -9.5775 -9.5220 -9.5220 -9.5116 -9.5116
-3.5914 -3.5914 -3.5910 -3.5910 1.6497 1.6497 1.6507 1.6507
2.3273 2.3273 2.3406 2.3406 2.4788 2.4788 2.5013 2.5013
2.7310 2.7310 2.7465 2.7465 2.8434 2.8434 2.8516 2.8516
3.0283 3.0283 3.0322 3.0322 3.8970 3.8970 3.9844 3.9844
4.2429 4.2429 4.3600 4.3600 6.4763 6.4763 6.4907 6.4907
7.2811 7.2811 7.2974 7.2974 7.9512 7.9512 7.9741 7.9741
8.7071 8.7108
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 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 = 0.2500 0.3310-0.0000 ( 9216 PWs) bands (ev):
-26.2168 -26.2168 -26.1959 -26.1959 -26.1942 -26.1942 -26.1737 -26.1737
-9.9612 -9.9612 -9.9372 -9.9372 -9.9231 -9.9231 -9.8410 -9.8410
-9.7227 -9.7227 -9.7044 -9.7044 -9.6656 -9.6656 -9.6495 -9.6495
-9.5919 -9.5919 -9.5659 -9.5659 -9.5348 -9.5348 -9.5103 -9.5103
-3.8401 -3.8401 -3.3830 -3.3830 1.6094 1.6094 1.7027 1.7027
2.1897 2.1897 2.4031 2.4031 2.6731 2.6731 2.7836 2.7836
2.8078 2.8078 2.8688 2.8688 2.9634 2.9634 3.0044 3.0044
3.0644 3.0644 3.1605 3.1605 3.3108 3.3108 3.5812 3.5812
4.0366 4.0366 4.3767 4.3767 6.1104 6.1104 6.7350 6.7350
7.2713 7.2713 7.4241 7.4241 8.1564 8.1564 8.4123 8.4123
8.5431 8.5431
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 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 = 0.2500 0.3310 0.2640 ( 9208 PWs) bands (ev):
-26.2137 -26.2137 -26.1989 -26.1989 -26.1912 -26.1912 -26.1767 -26.1767
-9.9606 -9.9606 -9.9485 -9.9485 -9.9120 -9.9120 -9.8654 -9.8654
-9.7214 -9.7214 -9.6882 -9.6882 -9.6750 -9.6750 -9.6347 -9.6347
-9.6007 -9.6007 -9.5710 -9.5710 -9.5279 -9.5279 -9.5076 -9.5076
-3.7567 -3.7567 -3.4271 -3.4271 1.5382 1.5382 1.6645 1.6645
2.2531 2.2531 2.4595 2.4595 2.4911 2.4911 2.6302 2.6302
2.6898 2.6898 2.8143 2.8143 2.8663 2.8663 2.9872 2.9872
3.0521 3.0521 3.1316 3.1316 3.5555 3.5555 3.9555 3.9555
4.1607 4.1607 4.3923 4.3923 6.7183 6.7183 6.8218 6.8218
6.8519 6.8519 7.1289 7.1289 7.3303 7.3303 8.0644 8.0644
8.4276 8.4276
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 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 = 0.2500 0.3310-0.5280 ( 9262 PWs) bands (ev):
-26.2063 -26.2063 -26.2063 -26.2063 -26.1840 -26.1840 -26.1840 -26.1840
-9.9535 -9.9535 -9.9535 -9.9535 -9.9014 -9.9014 -9.9014 -9.9014
-9.7095 -9.7095 -9.7095 -9.7095 -9.6422 -9.6422 -9.6422 -9.6422
-9.5873 -9.5873 -9.5873 -9.5873 -9.5156 -9.5156 -9.5156 -9.5156
-3.5725 -3.5725 -3.5725 -3.5725 1.5382 1.5382 1.5382 1.5382
2.3531 2.3531 2.3531 2.3531 2.4937 2.4937 2.4937 2.4937
2.7590 2.7590 2.7590 2.7590 2.8476 2.8476 2.8476 2.8476
3.0282 3.0282 3.0282 3.0282 4.0275 4.0275 4.0275 4.0275
4.3799 4.3799 4.3799 4.3799 6.5744 6.5744 6.5744 6.5744
6.7771 6.7771 6.7771 6.7771 8.0062 8.0062 8.0062 8.0062
8.8788 8.8789
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 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 = 0.2500-0.4487 0.0000 ( 9215 PWs) bands (ev):
-26.2116 -26.2116 -26.2038 -26.2038 -26.1920 -26.1920 -26.1732 -26.1732
-9.9647 -9.9647 -9.9332 -9.9332 -9.9079 -9.9079 -9.8657 -9.8657
-9.7327 -9.7327 -9.6905 -9.6905 -9.6533 -9.6533 -9.6452 -9.6452
-9.6226 -9.6226 -9.5509 -9.5509 -9.5324 -9.5324 -9.5129 -9.5129
-3.8376 -3.8376 -3.3440 -3.3440 1.4883 1.4883 1.6530 1.6530
2.1988 2.1988 2.3982 2.3982 2.6690 2.6690 2.7747 2.7747
2.7868 2.7868 2.8581 2.8581 2.9251 2.9251 2.9534 2.9534
3.0498 3.0498 3.1641 3.1641 3.4646 3.4646 3.7300 3.7300
4.0190 4.0190 4.4741 4.4741 6.1260 6.1260 6.9347 6.9347
7.2188 7.2188 7.3932 7.3932 7.4495 7.4495 8.0069 8.0069
8.2903 8.2904
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 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 = 0.2500-0.4487 0.2640 ( 9212 PWs) bands (ev):
-26.2095 -26.2095 -26.2032 -26.2032 -26.1910 -26.1910 -26.1768 -26.1768
-9.9589 -9.9589 -9.9427 -9.9427 -9.9126 -9.9126 -9.8852 -9.8852
-9.7239 -9.7239 -9.6776 -9.6776 -9.6638 -9.6638 -9.6403 -9.6403
-9.6097 -9.6097 -9.5637 -9.5637 -9.5271 -9.5271 -9.5118 -9.5118
-3.7533 -3.7533 -3.3991 -3.3991 1.4933 1.4933 1.7428 1.7428
2.2530 2.2530 2.4535 2.4535 2.5125 2.5125 2.6165 2.6165
2.7138 2.7138 2.8126 2.8126 2.8643 2.8643 2.9827 2.9827
3.0519 3.0519 3.1520 3.1520 3.3772 3.3772 3.7279 3.7279
4.1820 4.1820 4.4212 4.4212 6.6765 6.6765 6.8445 6.8445
6.8929 6.8929 7.0900 7.0900 8.0819 8.0819 8.3439 8.3439
8.4823 8.4823
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 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 = 0.2500-0.4487-0.5280 ( 9218 PWs) bands (ev):
-26.2053 -26.2053 -26.2053 -26.2053 -26.1850 -26.1850 -26.1850 -26.1850
-9.9567 -9.9567 -9.9467 -9.9467 -9.9159 -9.9159 -9.9040 -9.9040
-9.7105 -9.7105 -9.6965 -9.6965 -9.6499 -9.6499 -9.6264 -9.6264
-9.5924 -9.5924 -9.5910 -9.5910 -9.5194 -9.5194 -9.5132 -9.5132
-3.5622 -3.5622 -3.5617 -3.5617 1.6637 1.6637 1.6639 1.6639
2.3160 2.3160 2.3314 2.3314 2.4624 2.4624 2.4871 2.4871
2.7727 2.7727 2.7729 2.7729 2.8369 2.8369 2.8647 2.8647
3.0202 3.0202 3.0275 3.0275 3.7783 3.7783 3.8594 3.8594
4.0470 4.0470 4.1527 4.1527 6.7083 6.7083 6.7135 6.7135
7.3037 7.3037 7.3196 7.3196 8.3391 8.3391 8.3426 8.3426
9.0069 9.0074
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 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 = 0.2500-0.1888 0.0000 ( 9227 PWs) bands (ev):
-26.2170 -26.2170 -26.2008 -26.2008 -26.1869 -26.1869 -26.1760 -26.1760
-9.9636 -9.9636 -9.9396 -9.9396 -9.9166 -9.9166 -9.8469 -9.8469
-9.7333 -9.7333 -9.6666 -9.6666 -9.6589 -9.6589 -9.6488 -9.6488
-9.6419 -9.6419 -9.5429 -9.5429 -9.5274 -9.5274 -9.5206 -9.5206
-3.9138 -3.9138 -3.2873 -3.2873 1.3936 1.3936 1.6344 1.6344
2.2163 2.2163 2.3344 2.3344 2.6816 2.6816 2.7806 2.7806
2.7918 2.7918 2.8988 2.8988 2.9476 2.9476 3.0352 3.0352
3.0784 3.0784 3.1709 3.1709 3.6949 3.6949 3.9621 3.9621
3.9642 3.9642 4.4514 4.4514 6.0184 6.0184 6.6093 6.6093
6.7854 6.7854 6.9164 6.9164 7.4823 7.4824 7.7722 7.7722
8.3753 8.3753
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 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 = 0.2500-0.1888 0.2640 ( 9227 PWs) bands (ev):
-26.2135 -26.2135 -26.2019 -26.2019 -26.1863 -26.1863 -26.1788 -26.1788
-9.9542 -9.9542 -9.9452 -9.9452 -9.9239 -9.9239 -9.8650 -9.8650
-9.7293 -9.7293 -9.6871 -9.6871 -9.6649 -9.6649 -9.6307 -9.6307
-9.6084 -9.6084 -9.5585 -9.5585 -9.5281 -9.5281 -9.5174 -9.5174
-3.8134 -3.8134 -3.3677 -3.3677 1.5500 1.5500 1.7008 1.7008
2.2702 2.2702 2.4040 2.4040 2.5545 2.5545 2.6457 2.6457
2.7205 2.7205 2.8126 2.8126 2.8758 2.8758 3.0014 3.0014
3.0756 3.0756 3.2542 3.2542 3.3537 3.3537 3.7888 3.7888
3.9546 3.9546 4.4721 4.4721 6.7330 6.7330 6.8261 6.8261
7.1158 7.1158 7.2089 7.2089 7.2565 7.2565 7.8204 7.8204
8.9083 8.9086
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 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 = 0.2500-0.1888-0.5280 ( 9214 PWs) bands (ev):
-26.2065 -26.2065 -26.2065 -26.2065 -26.1838 -26.1838 -26.1837 -26.1837
-9.9595 -9.9595 -9.9465 -9.9465 -9.9082 -9.9082 -9.8926 -9.8926
-9.7235 -9.7235 -9.7055 -9.7055 -9.6441 -9.6441 -9.6253 -9.6253
-9.5980 -9.5980 -9.5788 -9.5788 -9.5269 -9.5269 -9.5096 -9.5096
-3.5812 -3.5812 -3.5803 -3.5803 1.8250 1.8250 1.8323 1.8323
2.2407 2.2407 2.2805 2.2805 2.4435 2.4435 2.4988 2.4988
2.7354 2.7354 2.7618 2.7618 2.8356 2.8356 2.8686 2.8686
3.0219 3.0219 3.0332 3.0332 3.5777 3.5777 3.6476 3.6476
4.1125 4.1125 4.2334 4.2334 6.8520 6.8520 6.8601 6.8601
7.4591 7.4591 7.4614 7.4614 8.2672 8.2672 8.2786 8.2786
8.8696 8.8701
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 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 =-0.5000-0.1422 0.0000 ( 9214 PWs) bands (ev):
-26.2149 -26.2149 -26.2040 -26.2040 -26.1860 -26.1860 -26.1757 -26.1757
-9.9543 -9.9543 -9.9508 -9.9508 -9.9064 -9.9064 -9.8519 -9.8519
-9.7125 -9.7125 -9.7099 -9.7099 -9.6646 -9.6646 -9.6538 -9.6538
-9.5936 -9.5936 -9.5604 -9.5604 -9.5294 -9.5294 -9.5206 -9.5206
-3.8329 -3.8329 -3.3869 -3.3869 1.6071 1.6071 1.7021 1.7021
2.1792 2.1792 2.4173 2.4173 2.6779 2.6779 2.7992 2.7992
2.8225 2.8225 2.8247 2.8247 2.8957 2.8957 2.9674 2.9674
3.0529 3.0529 3.1638 3.1638 3.4371 3.4371 3.6684 3.6684
4.0306 4.0306 4.2440 4.2440 6.1804 6.1804 6.4832 6.4832
7.4197 7.4197 7.6344 7.6344 8.2737 8.3048 8.3048 8.3961
8.3965 8.4226
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 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 =-0.5000-0.1422 0.2640 ( 9230 PWs) bands (ev):
-26.2121 -26.2121 -26.2035 -26.2035 -26.1866 -26.1866 -26.1783 -26.1783
-9.9569 -9.9569 -9.9456 -9.9456 -9.9124 -9.9124 -9.8717 -9.8717
-9.7186 -9.7186 -9.6909 -9.6909 -9.6675 -9.6675 -9.6482 -9.6482
-9.5912 -9.5912 -9.5704 -9.5704 -9.5288 -9.5288 -9.5119 -9.5119
-3.7510 -3.7510 -3.4289 -3.4289 1.5330 1.5330 1.6515 1.6515
2.2368 2.2368 2.4643 2.4643 2.4982 2.4982 2.6233 2.6233
2.6969 2.6969 2.8088 2.8088 2.8734 2.8734 2.9782 2.9782
3.0397 3.0397 3.1270 3.1270 3.6629 3.6629 3.9823 3.9823
4.1458 4.1458 4.3276 4.3276 6.3847 6.3847 6.5592 6.5592
6.8655 6.8655 7.3643 7.3643 7.7398 7.7398 8.3646 8.3646
8.5603 8.5610
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 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 =-0.5000-0.1422-0.5280 ( 9208 PWs) bands (ev):
-26.2063 -26.2063 -26.2063 -26.2063 -26.1839 -26.1839 -26.1839 -26.1839
-9.9471 -9.9471 -9.9471 -9.9471 -9.9074 -9.9074 -9.9074 -9.9074
-9.7107 -9.7107 -9.7107 -9.7107 -9.6411 -9.6411 -9.6411 -9.6411
-9.5856 -9.5856 -9.5856 -9.5856 -9.5178 -9.5178 -9.5178 -9.5178
-3.5703 -3.5703 -3.5703 -3.5703 1.5237 1.5237 1.5237 1.5237
2.3526 2.3526 2.3526 2.3526 2.4957 2.4957 2.4957 2.4957
2.7625 2.7625 2.7625 2.7625 2.8465 2.8465 2.8465 2.8465
3.0270 3.0270 3.0270 3.0270 4.0694 4.0694 4.0694 4.0694
4.3984 4.3984 4.3984 4.3984 6.1914 6.1914 6.1914 6.1914
6.8984 6.8984 6.8984 6.8984 8.4210 8.4210 8.4210 8.4210
9.0425 9.0425
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 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 =-0.5000 0.1177 0.0000 ( 9215 PWs) bands (ev):
-26.2116 -26.2116 -26.2038 -26.2038 -26.1920 -26.1920 -26.1732 -26.1732
-9.9647 -9.9647 -9.9332 -9.9332 -9.9079 -9.9079 -9.8657 -9.8657
-9.7327 -9.7327 -9.6905 -9.6905 -9.6533 -9.6533 -9.6452 -9.6452
-9.6226 -9.6226 -9.5509 -9.5509 -9.5324 -9.5324 -9.5129 -9.5129
-3.8376 -3.8376 -3.3440 -3.3440 1.4883 1.4883 1.6530 1.6530
2.1988 2.1988 2.3982 2.3982 2.6690 2.6690 2.7747 2.7747
2.7868 2.7868 2.8581 2.8581 2.9251 2.9251 2.9534 2.9534
3.0498 3.0498 3.1641 3.1641 3.4646 3.4646 3.7300 3.7300
4.0190 4.0190 4.4741 4.4741 6.1260 6.1260 6.9347 6.9347
7.2188 7.2188 7.3932 7.3932 7.4495 7.4495 8.0069 8.0069
8.2903 8.2903
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 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 =-0.5000 0.1177 0.2640 ( 9212 PWs) bands (ev):
-26.2095 -26.2095 -26.2032 -26.2032 -26.1910 -26.1910 -26.1768 -26.1768
-9.9589 -9.9589 -9.9427 -9.9427 -9.9126 -9.9126 -9.8852 -9.8852
-9.7239 -9.7239 -9.6776 -9.6776 -9.6638 -9.6638 -9.6403 -9.6403
-9.6097 -9.6097 -9.5637 -9.5637 -9.5271 -9.5271 -9.5118 -9.5118
-3.7533 -3.7533 -3.3991 -3.3991 1.4933 1.4933 1.7428 1.7428
2.2530 2.2530 2.4535 2.4535 2.5125 2.5125 2.6165 2.6165
2.7138 2.7138 2.8126 2.8126 2.8643 2.8643 2.9827 2.9827
3.0519 3.0519 3.1520 3.1520 3.3772 3.3772 3.7279 3.7279
4.1820 4.1820 4.4212 4.4212 6.6765 6.6765 6.8445 6.8445
6.8929 6.8929 7.0900 7.0900 8.0819 8.0819 8.3439 8.3439
8.4823 8.4823
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 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 =-0.5000 0.1177-0.5280 ( 9218 PWs) bands (ev):
-26.2053 -26.2053 -26.2053 -26.2053 -26.1850 -26.1850 -26.1850 -26.1850
-9.9567 -9.9567 -9.9467 -9.9467 -9.9159 -9.9159 -9.9040 -9.9040
-9.7105 -9.7105 -9.6965 -9.6965 -9.6499 -9.6499 -9.6264 -9.6264
-9.5924 -9.5924 -9.5910 -9.5910 -9.5194 -9.5194 -9.5132 -9.5132
-3.5622 -3.5622 -3.5617 -3.5617 1.6637 1.6637 1.6639 1.6639
2.3160 2.3160 2.3314 2.3314 2.4624 2.4624 2.4871 2.4871
2.7727 2.7727 2.7729 2.7729 2.8369 2.8369 2.8647 2.8647
3.0202 3.0202 3.0275 3.0275 3.7783 3.7783 3.8594 3.8594
4.0470 4.0470 4.1527 4.1527 6.7083 6.7083 6.7135 6.7135
7.3037 7.3037 7.3196 7.3196 8.3391 8.3391 8.3426 8.3426
9.0069 9.0072
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 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 =-0.5000-0.6620 0.0000 ( 9178 PWs) bands (ev):
-26.2051 -26.2051 -26.2033 -26.2033 -26.2005 -26.2005 -26.1716 -26.1716
-9.9688 -9.9688 -9.9183 -9.9183 -9.9002 -9.9002 -9.8925 -9.8925
-9.7388 -9.7388 -9.6741 -9.6741 -9.6606 -9.6606 -9.6411 -9.6411
-9.6311 -9.6311 -9.5517 -9.5517 -9.5310 -9.5310 -9.5074 -9.5074
-3.8397 -3.8397 -3.3031 -3.3031 1.3797 1.3797 1.6190 1.6190
2.2447 2.2447 2.4150 2.4150 2.5718 2.5718 2.6856 2.6856
2.7780 2.7780 2.8312 2.8312 2.9030 2.9030 2.9410 2.9410
3.0510 3.0510 3.1664 3.1664 3.6789 3.6789 3.9525 3.9525
3.9742 3.9742 4.6104 4.6104 6.0416 6.0416 6.7752 6.7752
6.8120 6.8120 7.3584 7.3584 7.8200 7.8200 8.2441 8.2441
8.2648 8.2648
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 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 =-0.5000-0.6620 0.2640 ( 9212 PWs) bands (ev):
-26.2048 -26.2048 -26.2036 -26.2036 -26.1963 -26.1963 -26.1759 -26.1759
-9.9608 -9.9608 -9.9333 -9.9333 -9.9165 -9.9165 -9.9015 -9.9015
-9.7251 -9.7251 -9.6730 -9.6730 -9.6528 -9.6528 -9.6310 -9.6310
-9.6266 -9.6266 -9.5635 -9.5635 -9.5252 -9.5252 -9.5113 -9.5113
-3.7537 -3.7537 -3.3709 -3.3709 1.5403 1.5403 1.6965 1.6965
2.2863 2.2863 2.4794 2.4794 2.4990 2.4990 2.6216 2.6216
2.7307 2.7307 2.8227 2.8227 2.8522 2.8522 2.9545 2.9545
3.0489 3.0489 3.2281 3.2281 3.2727 3.2727 3.6208 3.6208
3.9594 3.9594 4.4040 4.4040 6.7900 6.7900 7.1526 7.1526
7.1958 7.1958 7.3982 7.3982 7.7185 7.7185 8.4571 8.4572
8.5505 8.5506
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 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 =-0.5000-0.6620-0.5280 ( 9220 PWs) bands (ev):
-26.2042 -26.2042 -26.2042 -26.2042 -26.1861 -26.1861 -26.1861 -26.1861
-9.9562 -9.9562 -9.9562 -9.9562 -9.9127 -9.9127 -9.9127 -9.9127
-9.6985 -9.6985 -9.6985 -9.6985 -9.6313 -9.6313 -9.6313 -9.6313
-9.5997 -9.5997 -9.5997 -9.5997 -9.5145 -9.5145 -9.5145 -9.5145
-3.5535 -3.5535 -3.5535 -3.5535 1.8451 1.8451 1.8451 1.8451
2.2732 2.2732 2.2732 2.2732 2.4455 2.4455 2.4455 2.4455
2.7864 2.7864 2.7864 2.7864 2.8611 2.8611 2.8611 2.8611
3.0186 3.0186 3.0186 3.0186 3.6154 3.6154 3.6154 3.6154
3.8267 3.8267 3.8267 3.8267 7.2473 7.2473 7.2473 7.2473
7.9414 7.9414 7.9414 7.9414 8.3413 8.3413 8.3413 8.3413
8.6126 8.6126
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 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 5.2066 ev
! total energy = -520.57450536 Ry
Harris-Foulkes estimate = -520.57450537 Ry
estimated scf accuracy < 7.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -253.62920397 Ry
hartree contribution = 166.98060127 Ry
xc contribution = -158.83353768 Ry
ewald contribution = -275.09236499 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 9 iterations
Writing output data file K2CuSb.save
init_run : 3.96s CPU 4.08s WALL ( 1 calls)
electrons : 101.93s CPU 103.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.50s CPU 3.58s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 87.16s CPU 88.11s WALL ( 10 calls)
sum_band : 13.43s CPU 13.57s WALL ( 10 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls)
v_h : 0.00s CPU 0.00s WALL ( 10 calls)
v_xc : 0.04s CPU 0.04s WALL ( 10 calls)
newd : 1.36s CPU 1.37s WALL ( 10 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.21s CPU 0.23s WALL ( 630 calls)
cegterg : 83.91s CPU 84.78s WALL ( 300 calls)
Called by sum_band:
sum_band:bec : 2.71s CPU 2.71s WALL ( 300 calls)
addusdens : 0.79s CPU 0.80s WALL ( 10 calls)
Called by *egterg:
h_psi : 53.60s CPU 54.46s WALL ( 1426 calls)
s_psi : 5.49s CPU 5.51s WALL ( 1426 calls)
g_psi : 0.09s CPU 0.07s WALL ( 1096 calls)
cdiaghg : 20.88s CPU 20.92s WALL ( 1366 calls)
cegterg:over : 2.80s CPU 2.74s WALL ( 1096 calls)
cegterg:upda : 1.85s CPU 1.87s WALL ( 1096 calls)
cegterg:last : 0.70s CPU 0.67s WALL ( 300 calls)
cdiaghg:chol : 0.84s CPU 0.92s WALL ( 1366 calls)
cdiaghg:inve : 0.58s CPU 0.60s WALL ( 1366 calls)
cdiaghg:para : 1.11s CPU 1.20s WALL ( 2732 calls)
Called by h_psi:
h_psi:vloc : 45.20s CPU 46.01s WALL ( 1426 calls)
h_psi:vnl : 8.32s CPU 8.34s WALL ( 1426 calls)
add_vuspsi : 4.40s CPU 4.48s WALL ( 1426 calls)
General routines
calbec : 5.31s CPU 5.22s WALL ( 1726 calls)
fft : 0.15s CPU 0.13s WALL ( 304 calls)
ffts : 0.02s CPU 0.02s WALL ( 80 calls)
fftw : 51.50s CPU 52.44s WALL ( 321896 calls)
interpolate : 0.06s CPU 0.06s WALL ( 80 calls)
Parallel routines
fft_scatter : 34.38s CPU 35.06s WALL ( 322280 calls)
PWSCF : 1m53.60s CPU 1m56.95s WALL
This run was terminated on: 16:12:11 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=