Program PWSCF v.5.1.1 starts on 11Nov2015 at 12:36:20
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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 138 61 17 3870 1129 179
Max 139 62 18 3873 1146 182
Sum 6661 2941 859 185849 54759 8673
bravais-lattice index = 14
lattice parameter (alat) = 14.9390 a.u.
unit-cell volume = 1221.2797 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 3
number of electrons = 88.00
number of Kohn-Sham states= 106
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 433.0000 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)= 14.939040 celldm(2)= 1.000000 celldm(3)= 0.422977
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 0.422977 )
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 2.364196 )
PseudoPot. # 1 for Hf read from file:
/home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: fb4a78a955dff820df95c575f14a6778
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1271 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 Al read from file:
/home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d344aa71f13a435d235890da883ec65e
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1135 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 Pt read from file:
/home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1277 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
Hf 12.00 178.49000 Hf( 1.00)
Al 3.00 26.98150 Al( 1.00)
Pt 10.00 195.08400 Pt( 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 [1,0,0]
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 [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 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 [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 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 [0,1,0]
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 [1,-1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 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 [2,1,0]
cryst. s(12) = ( -1 -1 0 )
( 0 1 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 5 -6 -2 6 -5
2C3 3 4
3s_v-3s_v 7 -7
3s_v-3s_v 8 -8 -12 -11 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 = 0.0078125
k( 2) = ( 0.0000000 0.0000000 0.2955246), wk = 0.0156250
k( 3) = ( 0.0000000 0.0000000 0.5910491), wk = 0.0156250
k( 4) = ( 0.0000000 0.0000000 0.8865737), wk = 0.0156250
k( 5) = ( 0.0000000 0.0000000 -1.1820982), wk = 0.0078125
k( 6) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0468750
k( 7) = ( 0.0000000 0.2886751 0.2955246), wk = 0.0937500
k( 8) = ( 0.0000000 0.2886751 0.5910491), wk = 0.0937500
k( 9) = ( 0.0000000 0.2886751 0.8865737), wk = 0.0937500
k( 10) = ( 0.0000000 0.2886751 -1.1820982), wk = 0.0468750
k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0234375
k( 12) = ( 0.0000000 -0.5773503 0.2955246), wk = 0.0468750
k( 13) = ( 0.0000000 -0.5773503 0.5910491), wk = 0.0468750
k( 14) = ( 0.0000000 -0.5773503 0.8865737), wk = 0.0468750
k( 15) = ( 0.0000000 -0.5773503 -1.1820982), wk = 0.0234375
k( 16) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0468750
k( 17) = ( 0.2500000 0.4330127 0.2955246), wk = 0.0937500
k( 18) = ( 0.2500000 0.4330127 0.5910491), wk = 0.0937500
k( 19) = ( 0.2500000 0.4330127 0.8865737), wk = 0.0937500
k( 20) = ( 0.2500000 0.4330127 -1.1820982), wk = 0.0468750
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0078125
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0156250
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0156250
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0078125
k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0468750
k( 7) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0937500
k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500
k( 9) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0937500
k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0468750
k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0234375
k( 12) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0468750
k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0468750
k( 14) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0468750
k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0234375
k( 16) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0468750
k( 17) = ( 0.2500000 0.2500000 0.1250000), wk = 0.0937500
k( 18) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0937500
k( 19) = ( 0.2500000 0.2500000 0.3750000), wk = 0.0937500
k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0468750
Dense grid: 185849 G-vectors FFT dimensions: ( 100, 100, 45)
Smooth grid: 54759 G-vectors FFT dimensions: ( 72, 72, 27)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.48 Mb ( 298, 106)
NL pseudopotentials 0.70 Mb ( 149, 306)
Each V/rho on FFT grid 0.15 Mb ( 10000)
Each G-vector array 0.03 Mb ( 3873)
G-vector shells 0.01 Mb ( 1814)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.93 Mb ( 298, 424)
Each subspace H/S matrix 2.74 Mb ( 424, 424)
Each <psi_i|beta_j> matrix 0.99 Mb ( 306, 2, 106)
Arrays for rho mixing 1.22 Mb ( 10000, 8)
Initial potential from superposition of free atoms
starting charge 87.98442, renormalised to 88.00000
Starting wfc are 154 randomized atomic wfcs
total cpu time spent up to now is 49.9 secs
per-process dynamical memory: 76.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.60E-04, avg # of iterations = 2.1
total cpu time spent up to now is 93.2 secs
total energy = -826.37668459 Ry
Harris-Foulkes estimate = -826.71028212 Ry
estimated scf accuracy < 0.79284791 Ry
iteration # 2 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.01E-04, avg # of iterations = 3.0
total cpu time spent up to now is 117.7 secs
total energy = -826.47432840 Ry
Harris-Foulkes estimate = -826.68646604 Ry
estimated scf accuracy < 0.84367815 Ry
iteration # 3 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.01E-04, avg # of iterations = 2.0
total cpu time spent up to now is 137.0 secs
total energy = -826.54598697 Ry
Harris-Foulkes estimate = -826.56716168 Ry
estimated scf accuracy < 0.05860129 Ry
iteration # 4 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.66E-05, avg # of iterations = 4.5
total cpu time spent up to now is 166.5 secs
total energy = -826.55286524 Ry
Harris-Foulkes estimate = -826.55784985 Ry
estimated scf accuracy < 0.02230712 Ry
iteration # 5 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.53E-05, avg # of iterations = 2.5
total cpu time spent up to now is 186.1 secs
total energy = -826.55457848 Ry
Harris-Foulkes estimate = -826.55492272 Ry
estimated scf accuracy < 0.00176454 Ry
iteration # 6 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.01E-06, avg # of iterations = 6.8
total cpu time spent up to now is 225.4 secs
total energy = -826.55458872 Ry
Harris-Foulkes estimate = -826.55503297 Ry
estimated scf accuracy < 0.00124283 Ry
iteration # 7 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.41E-06, avg # of iterations = 3.1
total cpu time spent up to now is 248.7 secs
total energy = -826.55480228 Ry
Harris-Foulkes estimate = -826.55497237 Ry
estimated scf accuracy < 0.00073360 Ry
iteration # 8 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.34E-07, avg # of iterations = 1.9
total cpu time spent up to now is 267.4 secs
total energy = -826.55486950 Ry
Harris-Foulkes estimate = -826.55487127 Ry
estimated scf accuracy < 0.00002562 Ry
iteration # 9 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.91E-08, avg # of iterations = 4.4
total cpu time spent up to now is 295.6 secs
total energy = -826.55487728 Ry
Harris-Foulkes estimate = -826.55487976 Ry
estimated scf accuracy < 0.00000835 Ry
iteration # 10 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.49E-09, avg # of iterations = 2.4
total cpu time spent up to now is 316.2 secs
total energy = -826.55487814 Ry
Harris-Foulkes estimate = -826.55487898 Ry
estimated scf accuracy < 0.00000252 Ry
iteration # 11 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.86E-09, avg # of iterations = 3.1
total cpu time spent up to now is 339.4 secs
total energy = -826.55487871 Ry
Harris-Foulkes estimate = -826.55487882 Ry
estimated scf accuracy < 0.00000059 Ry
iteration # 12 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.67E-10, avg # of iterations = 2.1
total cpu time spent up to now is 358.8 secs
total energy = -826.55487877 Ry
Harris-Foulkes estimate = -826.55487877 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 13 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.05E-11, avg # of iterations = 4.0
total cpu time spent up to now is 385.6 secs
total energy = -826.55487878 Ry
Harris-Foulkes estimate = -826.55487878 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 48.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.79E-11, avg # of iterations = 2.1
total cpu time spent up to now is 404.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6865 PWs) bands (ev):
-48.1392 -48.1392 -48.1209 -48.1209 -48.1209 -48.1209 -48.0969 -48.0969
-48.0967 -48.0967 -48.0815 -48.0815 -22.4957 -22.4957 -22.4255 -22.4255
-22.4218 -22.4218 -22.4084 -22.4084 -22.4050 -22.4050 -22.3148 -22.3148
-14.9427 -14.9427 -14.8842 -14.8842 -14.8307 -14.8307 -14.8109 -14.8109
-14.7800 -14.7800 -14.7035 -14.7035 -14.6456 -14.6456 -14.5892 -14.5892
-14.5268 -14.5268 -14.4965 -14.4965 -14.4771 -14.4771 -14.4107 -14.4107
5.2187 5.2187 7.3958 7.3958 7.9210 7.9210 8.0636 8.0636
8.2667 8.2667 8.6472 8.6472 9.3648 9.3648 9.4250 9.4250
9.6803 9.6803 9.7126 9.7126 10.0455 10.0455 10.1993 10.1993
11.8658 11.8658 11.8842 11.8842 12.0939 12.0939 13.2334 13.2334
13.3555 13.3555 14.0397 14.0397 14.2105 14.2105 14.3086 14.3086
14.4249 14.4249 14.5404 14.5404 14.6662 14.6662 14.8209 14.8209
14.9334 14.9334 15.0405 15.0406 15.3042 15.3042 15.3685 15.3685
15.8988 15.8988
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9984 0.9984 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
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 0.2955 ( 6830 PWs) bands (ev):
-48.1358 -48.1358 -48.1194 -48.1194 -48.1194 -48.1194 -48.0955 -48.0955
-48.0953 -48.0953 -48.0819 -48.0819 -22.4944 -22.4944 -22.4295 -22.4295
-22.4272 -22.4265 -22.4139 -22.4139 -22.4121 -22.4107 -22.3272 -22.3272
-14.9239 -14.9227 -14.8922 -14.8922 -14.8558 -14.8558 -14.8064 -14.8064
-14.7737 -14.7737 -14.7143 -14.7143 -14.6750 -14.6622 -14.6284 -14.6055
-14.5401 -14.5401 -14.5099 -14.5099 -14.4973 -14.4943 -14.4527 -14.4527
5.5029 5.5029 7.6562 7.6562 8.0327 8.0327 8.1370 8.1934
8.3373 8.3373 8.8089 8.8089 9.1968 9.1968 9.2085 9.3674
9.8415 9.8959 9.9961 9.9961 10.2229 10.4835 10.4835 10.5342
11.8699 11.8831 11.8831 11.9090 12.2255 12.2255 13.0979 13.0979
13.2129 13.2496 13.5382 13.5382 13.6423 13.6509 13.7438 13.7438
13.8223 13.8223 14.3581 14.3581 14.5944 14.5944 14.6589 14.7729
14.9907 14.9907 15.1847 15.1847 15.3386 15.4758 15.4758 15.5389
15.9204 15.9204
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0009 0.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.5910 ( 6878 PWs) bands (ev):
-48.1271 -48.1271 -48.1158 -48.1158 -48.1158 -48.1158 -48.0923 -48.0923
-48.0922 -48.0922 -48.0835 -48.0835 -22.4885 -22.4885 -22.4400 -22.4397
-22.4397 -22.4390 -22.4287 -22.4281 -22.4281 -22.4268 -22.3611 -22.3611
-14.9207 -14.9207 -14.8974 -14.8974 -14.8722 -14.8706 -14.8280 -14.8280
-14.7565 -14.7565 -14.7349 -14.7274 -14.7274 -14.7209 -14.6938 -14.6697
-14.5866 -14.5866 -14.5434 -14.5431 -14.5361 -14.5361 -14.5356 -14.5356
6.3064 6.3064 8.2260 8.2260 8.2989 8.3035 8.3437 8.3437
8.4965 8.4965 9.0315 9.0434 9.1286 9.1286 9.1956 9.1956
10.5157 10.5172 10.6759 10.6759 10.7638 10.9516 10.9820 10.9820
11.9471 11.9471 12.0326 12.0655 12.0655 12.0686 12.6973 12.6973
12.7774 12.7774 12.8816 12.8816 12.9158 12.9363 13.2378 13.2462
13.2514 13.2514 13.9276 13.9276 14.0358 14.0358 14.2208 14.3622
14.4148 14.4148 15.3475 15.3475 15.5867 15.6603 15.6603 15.6933
16.1475 16.1475
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000
k = 0.0000 0.0000 0.8866 ( 6884 PWs) bands (ev):
-48.1167 -48.1167 -48.1122 -48.1122 -48.1122 -48.1122 -48.0891 -48.0891
-48.0890 -48.0890 -48.0867 -48.0867 -22.4733 -22.4733 -22.4518 -22.4511
-22.4493 -22.4493 -22.4454 -22.4440 -22.4429 -22.4429 -22.4045 -22.4045
-14.9588 -14.9588 -14.9392 -14.9392 -14.8440 -14.8440 -14.8277 -14.8256
-14.7671 -14.7637 -14.7591 -14.7591 -14.7395 -14.7386 -14.7292 -14.7292
-14.6764 -14.6764 -14.6108 -14.6071 -14.5625 -14.5625 -14.5538 -14.5538
7.4919 7.4919 8.1769 8.1769 8.2541 8.3266 8.7569 8.7569
8.8757 8.9893 8.9893 8.9940 9.3622 9.3622 9.7959 9.7959
10.9176 10.9176 11.0028 11.0744 11.1544 11.1544 11.1581 11.1686
11.2694 11.2694 11.7709 11.7709 12.2539 12.2539 12.2655 12.2953
12.2953 12.3171 12.8362 12.9496 12.9645 12.9645 13.2681 13.2681
13.3038 13.3460 13.3460 13.4418 13.7645 13.7645 13.8559 13.9155
13.9155 14.0281 14.8206 14.8206 15.1135 15.1135 15.2519 15.2801
16.3771 16.3771
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 0.9992 0.9992 0.5289 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 0.0000-1.1821 ( 6926 PWs) bands (ev):
-48.1112 -48.1112 -48.1107 -48.1107 -48.1107 -48.1107 -48.0893 -48.0893
-48.0877 -48.0877 -48.0877 -48.0877 -22.4556 -22.4556 -22.4529 -22.4529
-22.4521 -22.4521 -22.4512 -22.4512 -22.4473 -22.4473 -22.4423 -22.4423
-14.9765 -14.9765 -14.9577 -14.9577 -14.8380 -14.8380 -14.8222 -14.8222
-14.8098 -14.8098 -14.7753 -14.7753 -14.7271 -14.7271 -14.6984 -14.6984
-14.6909 -14.6909 -14.6834 -14.6834 -14.5673 -14.5673 -14.5597 -14.5597
8.1017 8.1017 8.2537 8.2537 8.7443 8.7443 8.7724 8.7724
8.9098 8.9098 8.9923 8.9923 9.4086 9.4086 9.6664 9.6664
10.9726 10.9726 11.0555 11.0555 11.2526 11.2526 11.3332 11.3332
11.3561 11.3561 11.4435 11.4435 11.6669 11.6669 12.4814 12.4814
12.5825 12.5825 12.6520 12.6520 12.9062 12.9062 13.0644 13.0644
13.5180 13.5180 13.6111 13.6111 13.7322 13.7322 13.9398 13.9398
13.9503 13.9503 14.4808 14.4808 14.7347 14.7347 14.9381 14.9381
16.3379 16.3379
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0041 0.0041 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
0.0000 0.0000
k = 0.0000 0.2887-0.0000 ( 6841 PWs) bands (ev):
-48.1368 -48.1368 -48.1239 -48.1239 -48.1225 -48.1225 -48.0956 -48.0955
-48.0941 -48.0940 -48.0832 -48.0832 -22.4897 -22.4895 -22.4458 -22.4443
-22.4376 -22.4363 -22.3922 -22.3908 -22.3837 -22.3823 -22.3244 -22.3244
-14.9417 -14.9406 -14.8896 -14.8896 -14.8575 -14.8517 -14.7872 -14.7755
-14.7671 -14.7619 -14.7126 -14.7102 -14.6473 -14.6388 -14.6003 -14.5968
-14.5370 -14.5369 -14.4874 -14.4861 -14.4705 -14.4661 -14.4223 -14.4202
5.4886 5.4890 7.1534 7.1762 7.4917 7.5243 8.0883 8.0905
8.1731 8.2104 8.6476 8.7894 9.0696 9.1934 9.3009 9.3370
9.5552 9.5622 9.7657 9.7663 10.3818 10.4281 10.8162 10.8170
11.6176 11.7220 12.0127 12.0729 12.2778 12.2819 12.9153 12.9529
13.0300 13.0772 14.0904 14.0909 14.2267 14.2726 14.4527 14.4551
14.5291 14.5476 14.6080 14.7049 14.8110 14.8407 14.9903 15.0141
15.0834 15.1220 15.2184 15.2910 15.3784 15.3816 15.4199 15.4486
15.7057 15.7322
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 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887 0.2955 ( 6837 PWs) bands (ev):
-48.1336 -48.1336 -48.1220 -48.1220 -48.1208 -48.1208 -48.0945 -48.0944
-48.0932 -48.0930 -48.0834 -48.0834 -22.4889 -22.4887 -22.4486 -22.4475
-22.4411 -22.4401 -22.3993 -22.3982 -22.3913 -22.3903 -22.3364 -22.3363
-14.9296 -14.9266 -14.8929 -14.8890 -14.8673 -14.8615 -14.7935 -14.7874
-14.7665 -14.7588 -14.7198 -14.7152 -14.6741 -14.6651 -14.6384 -14.6098
-14.5462 -14.5397 -14.5236 -14.5057 -14.4951 -14.4906 -14.4533 -14.4507
5.7620 5.7626 7.3810 7.4078 7.6504 7.7165 8.1882 8.2050
8.2661 8.2743 8.8163 8.8859 9.0853 9.1164 9.2414 9.3946
9.5873 9.6752 9.9300 10.0008 10.6643 10.7509 11.0575 11.0755
11.6405 11.7577 12.0333 12.0904 12.3678 12.3738 12.7912 12.8407
12.9241 13.0031 13.6422 13.7085 13.7342 13.7949 13.8333 13.8674
13.9994 14.0292 14.4058 14.4599 14.4881 14.5458 14.6737 14.7753
14.9737 15.0709 15.1787 15.2516 15.3495 15.4047 15.5421 15.5742
15.9797 16.0129
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 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887 0.5910 ( 6866 PWs) bands (ev):
-48.1255 -48.1255 -48.1174 -48.1174 -48.1166 -48.1166 -48.0918 -48.0917
-48.0909 -48.0908 -48.0845 -48.0845 -22.4849 -22.4845 -22.4551 -22.4544
-22.4492 -22.4487 -22.4175 -22.4166 -22.4110 -22.4108 -22.3682 -22.3681
-14.9228 -14.9186 -14.9005 -14.8963 -14.8793 -14.8736 -14.8119 -14.8087
-14.7685 -14.7569 -14.7487 -14.7339 -14.7227 -14.7047 -14.6836 -14.6706
-14.6099 -14.6027 -14.5627 -14.5565 -14.5327 -14.5303 -14.5164 -14.5120
6.5279 6.5288 7.8738 7.9137 8.1226 8.2202 8.3010 8.3695
8.3892 8.4548 8.9967 9.0614 9.1399 9.2253 9.2855 9.3342
10.1161 10.2047 10.4224 10.5093 11.2562 11.3155 11.4020 11.4762
11.7196 11.8589 12.0554 12.0882 12.1931 12.2638 12.6173 12.6649
12.7771 12.8034 12.8641 12.9269 13.0471 13.0522 13.2042 13.2336
13.3761 13.4575 13.6813 13.7399 13.9489 14.0874 14.2488 14.3594
14.5744 14.6153 15.1992 15.3031 15.3717 15.4182 15.6639 15.6843
16.2238 16.3487
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9929 0.2611 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
0.0000 0.0000
k = 0.0000 0.2887 0.8866 ( 6879 PWs) bands (ev):
-48.1160 -48.1160 -48.1127 -48.1127 -48.1125 -48.1125 -48.0893 -48.0892
-48.0886 -48.0886 -48.0868 -48.0868 -22.4722 -22.4719 -22.4588 -22.4574
-22.4554 -22.4545 -22.4385 -22.4372 -22.4348 -22.4338 -22.4090 -22.4089
-14.9481 -14.9455 -14.9261 -14.9255 -14.8773 -14.8690 -14.8317 -14.8180
-14.8057 -14.7772 -14.7740 -14.7596 -14.7326 -14.7264 -14.7123 -14.6963
-14.6815 -14.6777 -14.5972 -14.5921 -14.5712 -14.5662 -14.5594 -14.5551
7.6131 7.6324 8.0929 8.1438 8.2602 8.3218 8.5733 8.7260
8.7981 8.8312 8.9842 9.1339 9.3797 9.3937 9.7192 9.7506
10.5352 10.6240 10.8708 10.9555 11.0400 11.0891 11.3199 11.4447
11.6062 11.6888 12.0154 12.0237 12.1412 12.1723 12.2979 12.3675
12.4872 12.5167 12.7885 12.8271 12.8479 12.9037 13.1653 13.2474
13.2901 13.3004 13.3451 13.4056 13.5427 13.5823 13.8402 13.9555
14.3644 14.4049 14.8601 14.9440 15.2203 15.2697 15.3941 15.4628
16.2731 16.3741
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9993 0.9412 0.0007 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 0.2887-1.1821 ( 6900 PWs) bands (ev):
-48.1111 -48.1111 -48.1108 -48.1108 -48.1107 -48.1107 -48.0893 -48.0893
-48.0877 -48.0877 -48.0877 -48.0877 -22.4549 -22.4549 -22.4525 -22.4523
-22.4518 -22.4515 -22.4508 -22.4507 -22.4479 -22.4479 -22.4431 -22.4431
-14.9612 -14.9607 -14.9398 -14.9384 -14.8741 -14.8700 -14.8400 -14.8352
-14.8274 -14.8237 -14.7872 -14.7858 -14.7205 -14.7179 -14.7137 -14.7060
-14.6612 -14.6579 -14.6507 -14.6425 -14.5813 -14.5808 -14.5690 -14.5655
8.0790 8.0830 8.2235 8.2275 8.7120 8.7236 8.7568 8.7818
8.8862 8.9468 9.0959 9.1245 9.2694 9.3072 9.8338 9.9033
10.3929 10.4006 10.6720 10.7435 11.2004 11.2477 11.4031 11.4478
11.7235 11.7255 11.9566 11.9596 12.0625 12.1043 12.3459 12.4216
12.4839 12.5635 12.6732 12.7155 12.8082 12.8229 12.9960 13.0160
13.3371 13.3490 13.3757 13.4075 13.4828 13.4869 13.5913 13.6027
14.5068 14.5172 14.8752 14.8757 14.9803 14.9814 15.1427 15.1562
16.2436 16.2671
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9996 0.9990 0.9931 0.9330 0.0523 0.0390 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 = 0.0000-0.5774 0.0000 ( 6804 PWs) bands (ev):
-48.1312 -48.1312 -48.1301 -48.1301 -48.1237 -48.1237 -48.0945 -48.0945
-48.0896 -48.0896 -48.0867 -48.0867 -22.4752 -22.4752 -22.4675 -22.4675
-22.4433 -22.4433 -22.3836 -22.3836 -22.3504 -22.3504 -22.3497 -22.3497
-14.9228 -14.9228 -14.9179 -14.9179 -14.8620 -14.8620 -14.7707 -14.7707
-14.7356 -14.7356 -14.7232 -14.7232 -14.6322 -14.6322 -14.6007 -14.6007
-14.5656 -14.5656 -14.4796 -14.4796 -14.4489 -14.4489 -14.4374 -14.4374
6.1875 6.1875 6.2903 6.2903 7.3738 7.3738 7.9949 7.9949
8.2878 8.2878 8.6126 8.6126 9.1015 9.1015 9.3051 9.3051
9.7251 9.7251 9.8447 9.8447 10.1874 10.1874 11.5077 11.5077
11.5785 11.5785 12.2325 12.2325 12.2654 12.2654 12.7474 12.7474
12.9013 12.9013 14.1160 14.1160 14.4180 14.4180 14.4497 14.4497
14.6563 14.6563 14.8229 14.8229 15.0272 15.0272 15.0403 15.0403
15.1496 15.1496 15.2239 15.2239 15.2950 15.2950 15.4830 15.4830
15.6853 15.6853
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 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5774 0.2955 ( 6840 PWs) bands (ev):
-48.1286 -48.1286 -48.1276 -48.1276 -48.1219 -48.1219 -48.0936 -48.0935
-48.0892 -48.0891 -48.0865 -48.0865 -22.4761 -22.4757 -22.4689 -22.4683
-22.4471 -22.4463 -22.3919 -22.3909 -22.3611 -22.3607 -22.3602 -22.3597
-14.9292 -14.9202 -14.9050 -14.8993 -14.8711 -14.8640 -14.7834 -14.7696
-14.7668 -14.7342 -14.7305 -14.7122 -14.6624 -14.6606 -14.6504 -14.5972
-14.5801 -14.5729 -14.5194 -14.5045 -14.4821 -14.4754 -14.4585 -14.4521
6.4478 6.4563 6.5098 6.5115 7.5487 7.6044 8.1222 8.1308
8.2993 8.3777 8.6839 8.8489 9.0931 9.1598 9.2664 9.3579
9.5352 9.6991 10.2581 10.2590 10.3317 10.4019 11.6585 11.6668
11.6969 11.7843 12.2248 12.2452 12.3217 12.3363 12.6682 12.7045
12.9025 12.9381 13.6393 13.6676 13.8068 13.8138 13.8260 13.8574
14.1951 14.2401 14.2444 14.2947 14.4821 14.5646 14.8449 14.8882
15.1077 15.1294 15.1682 15.2039 15.4070 15.5530 15.6139 15.6277
15.8271 15.8447
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 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000-0.5774 0.5910 ( 6862 PWs) bands (ev):
-48.1219 -48.1219 -48.1212 -48.1212 -48.1173 -48.1173 -48.0914 -48.0913
-48.0885 -48.0884 -48.0864 -48.0864 -22.4758 -22.4752 -22.4703 -22.4691
-22.4541 -22.4530 -22.4120 -22.4106 -22.3883 -22.3873 -22.3868 -22.3864
-14.9272 -14.9160 -14.9018 -14.8925 -14.8871 -14.8697 -14.8026 -14.7874
-14.7840 -14.7669 -14.7546 -14.7265 -14.7106 -14.6906 -14.6833 -14.6545
-14.6483 -14.6369 -14.5598 -14.5558 -14.5301 -14.5215 -14.5128 -14.5039
7.1059 7.1127 7.1583 7.1695 8.0131 8.1036 8.2959 8.3471
8.3506 8.5082 8.9726 9.0011 9.1443 9.3416 9.4170 9.4238
9.8732 10.0137 10.6071 10.7182 10.9758 10.9949 11.6432 11.6721
11.9833 12.1324 12.2050 12.2217 12.4078 12.4710 12.5226 12.5617
12.8145 12.8267 12.8946 12.9633 12.9841 13.0394 13.1941 13.2188
13.4870 13.4972 13.6028 13.6210 13.7766 13.7774 14.6503 14.6779
14.8550 14.8879 14.9440 15.0147 15.3713 15.4177 15.5191 15.5456
15.9757 15.9914
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0389 0.0188 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
0.0000 0.0000
k = 0.0000-0.5774 0.8866 ( 6846 PWs) bands (ev):
-48.1145 -48.1145 -48.1141 -48.1141 -48.1127 -48.1127 -48.0894 -48.0894
-48.0881 -48.0881 -48.0870 -48.0870 -22.4690 -22.4686 -22.4654 -22.4641
-22.4572 -22.4566 -22.4350 -22.4339 -22.4217 -22.4206 -22.4196 -22.4191
-14.9271 -14.9221 -14.9206 -14.9049 -14.8941 -14.8867 -14.8561 -14.8494
-14.8243 -14.7818 -14.7730 -14.7575 -14.7361 -14.7257 -14.7085 -14.6885
-14.6637 -14.6540 -14.5914 -14.5897 -14.5783 -14.5753 -14.5578 -14.5565
7.8438 7.8482 7.9830 8.0050 8.2466 8.4012 8.4694 8.4704
8.7169 8.8015 8.9826 9.2006 9.3935 9.4195 9.5752 9.6973
10.3906 10.4244 10.7617 10.8520 11.1353 11.3010 11.3323 11.5714
11.7149 11.7228 12.0193 12.0589 12.4184 12.4682 12.5526 12.5936
12.6413 12.6558 12.7206 12.8012 12.8769 12.8821 13.0323 13.0329
13.0868 13.1292 13.2288 13.2365 13.3233 13.3313 13.9837 14.1332
14.9111 14.9909 15.0197 15.0792 15.3026 15.3707 15.3766 15.4165
15.9587 15.9865
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 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 = 0.0000-0.5774-1.1821 ( 6852 PWs) bands (ev):
-48.1110 -48.1110 -48.1108 -48.1108 -48.1107 -48.1107 -48.0893 -48.0893
-48.0877 -48.0877 -48.0877 -48.0877 -22.4541 -22.4541 -22.4519 -22.4519
-22.4507 -22.4507 -22.4498 -22.4498 -22.4493 -22.4493 -22.4439 -22.4439
-14.9270 -14.9270 -14.9166 -14.9166 -14.8939 -14.8939 -14.8791 -14.8791
-14.8422 -14.8422 -14.8105 -14.8105 -14.7025 -14.7025 -14.6885 -14.6885
-14.6420 -14.6420 -14.6165 -14.6165 -14.6087 -14.6087 -14.5761 -14.5761
8.0542 8.0542 8.2053 8.2053 8.6819 8.6819 8.7237 8.7237
9.0782 9.0782 9.1698 9.1698 9.2579 9.2579 9.9502 9.9502
10.1061 10.1061 10.3374 10.3374 11.2588 11.2588 11.8527 11.8527
12.0610 12.0610 12.1311 12.1311 12.2267 12.2267 12.4465 12.4465
12.5563 12.5563 12.6140 12.6140 12.8153 12.8153 12.8323 12.8323
13.1270 13.1270 13.1881 13.1881 13.2409 13.2409 13.4330 13.4330
15.1076 15.1076 15.1755 15.1755 15.2988 15.2988 15.3392 15.3392
15.8772 15.8772
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6819 0.6819
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4330-0.0000 ( 6824 PWs) bands (ev):
-48.1326 -48.1326 -48.1268 -48.1268 -48.1258 -48.1258 -48.0935 -48.0935
-48.0910 -48.0910 -48.0862 -48.0862 -22.4782 -22.4782 -22.4584 -22.4584
-22.4518 -22.4518 -22.3706 -22.3706 -22.3692 -22.3692 -22.3419 -22.3419
-14.9279 -14.9279 -14.8991 -14.8991 -14.8831 -14.8831 -14.7596 -14.7596
-14.7408 -14.7408 -14.7202 -14.7202 -14.6277 -14.6277 -14.6053 -14.6053
-14.5687 -14.5687 -14.4799 -14.4799 -14.4510 -14.4510 -14.4340 -14.4340
5.9974 5.9974 6.8284 6.8284 6.9208 6.9208 7.8820 7.8820
8.2941 8.2941 9.0152 9.0152 9.1726 9.1726 9.3828 9.3828
9.4838 9.4838 9.7420 9.7420 10.1315 10.1315 11.4708 11.4708
11.7810 11.7810 12.1136 12.1136 12.2188 12.2188 12.8383 12.8383
12.8758 12.8758 14.1640 14.1640 14.3426 14.3426 14.5335 14.5335
14.6697 14.6697 14.7862 14.7862 14.8934 14.8934 15.0392 15.0392
15.1498 15.1498 15.2201 15.2201 15.3852 15.3852 15.5695 15.5695
15.7262 15.7262
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 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4330 0.2955 ( 6852 PWs) bands (ev):
-48.1299 -48.1299 -48.1246 -48.1246 -48.1237 -48.1237 -48.0927 -48.0927
-48.0904 -48.0904 -48.0861 -48.0861 -22.4787 -22.4781 -22.4607 -22.4603
-22.4544 -22.4543 -22.3794 -22.3794 -22.3787 -22.3778 -22.3530 -22.3527
-14.9249 -14.9218 -14.9033 -14.8883 -14.8863 -14.8718 -14.7769 -14.7731
-14.7654 -14.7355 -14.7230 -14.7093 -14.6637 -14.6616 -14.6488 -14.6076
-14.5758 -14.5738 -14.5167 -14.5086 -14.4851 -14.4714 -14.4550 -14.4543
6.2500 6.2534 7.0610 7.0757 7.1061 7.1124 8.0502 8.0594
8.2960 8.3795 9.0102 9.0224 9.1527 9.2124 9.3295 9.4016
9.6332 9.7201 9.8596 9.9877 10.3722 10.4492 11.6467 11.6525
11.8513 11.9034 12.1549 12.1671 12.2791 12.2821 12.8010 12.8333
12.8477 12.8644 13.6607 13.6767 13.7866 13.7922 13.9076 13.9689
14.0702 14.0945 14.2518 14.2653 14.4669 14.5073 14.8767 14.8842
15.0610 15.0776 15.1708 15.2305 15.5196 15.5983 15.6312 15.6569
15.8869 15.9050
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 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2500 0.4330 0.5910 ( 6864 PWs) bands (ev):
-48.1228 -48.1228 -48.1192 -48.1192 -48.1185 -48.1185 -48.0909 -48.0909
-48.0890 -48.0890 -48.0862 -48.0862 -22.4775 -22.4767 -22.4644 -22.4638
-22.4590 -22.4589 -22.4023 -22.4018 -22.4014 -22.4007 -22.3814 -22.3809
-14.9208 -14.9203 -14.9085 -14.8923 -14.8815 -14.8714 -14.8024 -14.7950
-14.7795 -14.7606 -14.7487 -14.7314 -14.7135 -14.6985 -14.6730 -14.6665
-14.6410 -14.6364 -14.5587 -14.5561 -14.5295 -14.5214 -14.5122 -14.5055
6.9419 6.9432 7.5769 7.5807 7.7060 7.7278 8.3133 8.3437
8.3481 8.4958 9.0593 9.0994 9.1211 9.3537 9.3953 9.4233
10.1932 10.2592 10.3161 10.4098 10.8727 10.9336 11.8713 11.8767
11.9769 12.0849 12.2254 12.2314 12.3189 12.3201 12.6344 12.6472
12.7165 12.7536 12.8728 12.9099 13.0912 13.1287 13.2585 13.2907
13.3817 13.4266 13.5590 13.6257 13.6996 13.7002 14.6245 14.6589
14.8532 14.9068 15.0329 15.1147 15.4481 15.5410 15.5904 15.6584
15.8675 15.9217
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9893 0.7735 0.0002 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 0.0000
k = 0.2500 0.4330 0.8866 ( 6867 PWs) bands (ev):
-48.1148 -48.1148 -48.1134 -48.1134 -48.1131 -48.1131 -48.0895 -48.0895
-48.0880 -48.0880 -48.0871 -48.0871 -22.4694 -22.4689 -22.4632 -22.4627
-22.4594 -22.4594 -22.4299 -22.4289 -22.4284 -22.4283 -22.4168 -22.4167
-14.9330 -14.9237 -14.9141 -14.9071 -14.8938 -14.8847 -14.8461 -14.8403
-14.8340 -14.7964 -14.7800 -14.7674 -14.7191 -14.7191 -14.6936 -14.6836
-14.6811 -14.6593 -14.5939 -14.5886 -14.5773 -14.5738 -14.5586 -14.5561
7.7978 7.8446 8.0046 8.0467 8.3060 8.3236 8.5124 8.5306
8.6626 8.6982 9.0221 9.2335 9.3917 9.3931 9.6165 9.6429
10.5610 10.5984 10.6307 10.6525 10.9898 10.9903 11.7150 11.7581
11.8230 11.8863 12.0204 12.0579 12.2406 12.3028 12.5173 12.5414
12.6035 12.6512 12.7891 12.8161 12.8668 12.8672 12.9906 13.0006
13.1346 13.1730 13.2216 13.2472 13.3166 13.3282 14.0423 14.0869
14.8721 14.9234 15.0837 15.1661 15.3218 15.3709 15.4362 15.4554
16.0085 16.0093
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9999 0.9998 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 0.4330-1.1821 ( 6856 PWs) bands (ev):
-48.1110 -48.1110 -48.1108 -48.1108 -48.1107 -48.1107 -48.0893 -48.0893
-48.0877 -48.0877 -48.0877 -48.0877 -22.4541 -22.4541 -22.4518 -22.4518
-22.4509 -22.4509 -22.4502 -22.4502 -22.4490 -22.4490 -22.4438 -22.4438
-14.9349 -14.9349 -14.9095 -14.9095 -14.8942 -14.8942 -14.8590 -14.8590
-14.8546 -14.8546 -14.8238 -14.8238 -14.6909 -14.6909 -14.6802 -14.6802
-14.6489 -14.6489 -14.6330 -14.6330 -14.6008 -14.6008 -14.5738 -14.5738
8.0638 8.0638 8.1987 8.1987 8.6791 8.6791 8.7250 8.7250
9.0651 9.0651 9.1880 9.1880 9.2355 9.2355 9.9696 9.9696
10.0752 10.0752 10.4062 10.4062 11.2290 11.2290 11.7826 11.7826
12.0155 12.0155 12.1639 12.1639 12.2601 12.2601 12.3090 12.3090
12.5809 12.5809 12.7304 12.7304 12.8638 12.8638 12.9708 12.9708
13.0579 13.0579 13.1419 13.1419 13.2396 13.2396 13.4588 13.4588
15.0884 15.0884 15.1023 15.1023 15.2427 15.2427 15.3088 15.3088
16.0432 16.0432
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2427 0.2427
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 13.4433 ev
! total energy = -826.55487878 Ry
Harris-Foulkes estimate = -826.55487878 Ry
estimated scf accuracy < 2.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -155.30918987 Ry
hartree contribution = 115.28742832 Ry
xc contribution = -278.26640603 Ry
ewald contribution = -508.26643840 Ry
smearing contrib. (-TS) = -0.00027280 Ry
convergence has been achieved in 14 iterations
Writing output data file Hf6Al2Pt.save
init_run : 14.89s CPU 24.84s WALL ( 1 calls)
electrons : 348.24s CPU 355.02s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.73s CPU 8.92s WALL ( 1 calls)
potinit : 0.60s CPU 1.62s WALL ( 1 calls)
Called by electrons:
c_bands : 288.89s CPU 293.42s WALL ( 15 calls)
sum_band : 43.46s CPU 44.24s WALL ( 15 calls)
v_of_rho : 0.51s CPU 1.19s WALL ( 15 calls)
v_h : 0.02s CPU 0.03s WALL ( 15 calls)
v_xc : 0.48s CPU 0.82s WALL ( 15 calls)
newd : 16.07s CPU 16.26s WALL ( 15 calls)
mix_rho : 0.38s CPU 1.26s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.39s CPU 0.52s WALL ( 620 calls)
cegterg : 278.67s CPU 283.08s WALL ( 300 calls)
Called by sum_band:
sum_band:bec : 5.50s CPU 5.63s WALL ( 300 calls)
addusdens : 6.85s CPU 6.86s WALL ( 15 calls)
Called by *egterg:
h_psi : 135.54s CPU 137.62s WALL ( 1254 calls)
s_psi : 22.21s CPU 22.27s WALL ( 1254 calls)
g_psi : 0.19s CPU 0.20s WALL ( 934 calls)
cdiaghg : 82.47s CPU 83.28s WALL ( 1214 calls)
cegterg:over : 18.86s CPU 18.78s WALL ( 934 calls)
cegterg:upda : 5.23s CPU 5.35s WALL ( 934 calls)
cegterg:last : 2.93s CPU 2.97s WALL ( 300 calls)
Called by h_psi:
h_psi:vloc : 95.93s CPU 96.81s WALL ( 1254 calls)
h_psi:vnl : 39.42s CPU 40.56s WALL ( 1254 calls)
add_vuspsi : 16.77s CPU 17.46s WALL ( 1254 calls)
General routines
calbec : 31.42s CPU 31.82s WALL ( 1554 calls)
fft : 0.87s CPU 2.64s WALL ( 459 calls)
ffts : 0.06s CPU 0.11s WALL ( 120 calls)
fftw : 108.79s CPU 108.73s WALL ( 378152 calls)
interpolate : 0.28s CPU 0.34s WALL ( 120 calls)
Parallel routines
fft_scatter : 63.40s CPU 66.44s WALL ( 378731 calls)
PWSCF : 6m16.19s CPU 6m58.93s WALL
This run was terminated on: 12:43:17 11Nov2015
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JOB DONE.
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