Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:22:19
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 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
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:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 166 62 18 8712 2020 324
Max 167 63 19 8715 2041 329
Sum 5977 2255 665 313691 73107 11727
bravais-lattice index = 14
lattice parameter (alat) = 15.0414 a.u.
unit-cell volume = 2061.0180 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 3
number of electrons = 76.00
number of Kohn-Sham states= 92
kinetic-energy cutoff = 41.0000 Ry
charge density cutoff = 433.0000 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)= 15.041369 celldm(2)= 1.000000 celldm(3)= 0.790497
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.642650
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.642650 0.766160 0.000000 )
a(3) = ( 0.000000 0.000000 0.790497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.838793 -0.000000 )
b(2) = ( 0.000000 1.305210 -0.000000 )
b(3) = ( 0.000000 0.000000 1.265027 )
PseudoPot. # 1 for As read from file:
/users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 91883ac77fc8b4c49e33555c42516b17
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 1209 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Rb read from file:
/users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
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 1219 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:
/users/gautes/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
As 5.00 74.92160 As( 1.00)
Rb 9.00 85.46780 Rb( 1.00)
Pt 10.00 195.08400 Pt( 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 ) ( 0.3952485 )
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 ) ( 0.3952485 )
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 0.3162568), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.6325135), wk = 0.0156250
k( 4) = ( 0.0000000 0.3263026 -0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.3263026 0.3162568), wk = 0.0625000
k( 6) = ( 0.0000000 0.3263026 -0.6325135), wk = 0.0312500
k( 7) = ( 0.0000000 -0.6526052 0.0000000), wk = 0.0156250
k( 8) = ( 0.0000000 -0.6526052 0.3162568), wk = 0.0312500
k( 9) = ( 0.0000000 -0.6526052 -0.6325135), wk = 0.0156250
k( 10) = ( 0.2500000 0.2096983 -0.0000000), wk = 0.0312500
k( 11) = ( 0.2500000 0.2096983 0.3162568), wk = 0.0625000
k( 12) = ( 0.2500000 0.2096983 -0.6325135), wk = 0.0312500
k( 13) = ( 0.2500000 0.5360009 -0.0000000), wk = 0.0312500
k( 14) = ( 0.2500000 0.5360009 0.3162568), wk = 0.0625000
k( 15) = ( 0.2500000 0.5360009 -0.6325135), wk = 0.0312500
k( 16) = ( 0.2500000 -0.4429069 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 -0.4429069 0.3162568), wk = 0.0625000
k( 18) = ( 0.2500000 -0.4429069 -0.6325135), wk = 0.0312500
k( 19) = ( 0.2500000 -0.1166043 -0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 -0.1166043 0.3162568), wk = 0.0625000
k( 21) = ( 0.2500000 -0.1166043 -0.6325135), wk = 0.0312500
k( 22) = ( -0.5000000 -0.4193966 0.0000000), wk = 0.0156250
k( 23) = ( -0.5000000 -0.4193966 0.3162568), wk = 0.0312500
k( 24) = ( -0.5000000 -0.4193966 -0.6325135), wk = 0.0156250
k( 25) = ( -0.5000000 -0.0930940 0.0000000), wk = 0.0312500
k( 26) = ( -0.5000000 -0.0930940 0.3162568), wk = 0.0625000
k( 27) = ( -0.5000000 -0.0930940 -0.6325135), wk = 0.0312500
k( 28) = ( -0.5000000 -1.0720018 0.0000000), wk = 0.0156250
k( 29) = ( -0.5000000 -1.0720018 0.3162568), wk = 0.0312500
k( 30) = ( -0.5000000 -1.0720018 -0.6325135), 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: 313691 G-vectors FFT dimensions: ( 100, 100, 80)
Smooth grid: 73107 G-vectors FFT dimensions: ( 64, 64, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.74 Mb ( 528, 92)
NL pseudopotentials 1.05 Mb ( 264, 260)
Each V/rho on FFT grid 0.46 Mb ( 30000)
Each G-vector array 0.07 Mb ( 8714)
G-vector shells 0.03 Mb ( 4315)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.96 Mb ( 528, 368)
Each subspace H/S matrix 0.13 Mb ( 92, 92)
Each <psi_i|beta_j> matrix 0.73 Mb ( 260, 2, 92)
Arrays for rho mixing 3.66 Mb ( 30000, 8)
Initial potential from superposition of free atoms
starting charge 75.90735, renormalised to 76.00000
Starting wfc are 132 randomized atomic wfcs
total cpu time spent up to now is 9.0 secs
per-process dynamical memory: 82.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.6
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.32E-04, avg # of iterations = 3.7
total cpu time spent up to now is 36.3 secs
total energy = -449.16906542 Ry
Harris-Foulkes estimate = -449.37832208 Ry
estimated scf accuracy < 0.34592367 Ry
iteration # 2 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.55E-04, avg # of iterations = 5.3
total cpu time spent up to now is 53.2 secs
total energy = -449.23415040 Ry
Harris-Foulkes estimate = -449.30017868 Ry
estimated scf accuracy < 0.11083772 Ry
iteration # 3 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.46E-04, avg # of iterations = 2.9
total cpu time spent up to now is 67.1 secs
total energy = -449.26277001 Ry
Harris-Foulkes estimate = -449.26687334 Ry
estimated scf accuracy < 0.00812567 Ry
iteration # 4 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-05, avg # of iterations = 6.9
total cpu time spent up to now is 86.3 secs
total energy = -449.26308086 Ry
Harris-Foulkes estimate = -449.26838356 Ry
estimated scf accuracy < 0.01512290 Ry
iteration # 5 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.07E-05, avg # of iterations = 3.0
total cpu time spent up to now is 99.8 secs
total energy = -449.26567534 Ry
Harris-Foulkes estimate = -449.26577407 Ry
estimated scf accuracy < 0.00034037 Ry
iteration # 6 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.48E-07, avg # of iterations = 3.7
total cpu time spent up to now is 115.1 secs
total energy = -449.26576759 Ry
Harris-Foulkes estimate = -449.26577471 Ry
estimated scf accuracy < 0.00002014 Ry
iteration # 7 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.65E-08, avg # of iterations = 2.7
total cpu time spent up to now is 129.3 secs
total energy = -449.26577357 Ry
Harris-Foulkes estimate = -449.26577382 Ry
estimated scf accuracy < 0.00000200 Ry
iteration # 8 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.63E-09, avg # of iterations = 3.0
total cpu time spent up to now is 143.3 secs
total energy = -449.26577435 Ry
Harris-Foulkes estimate = -449.26577420 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 9 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.19E-10, avg # of iterations = 2.9
total cpu time spent up to now is 157.6 secs
total energy = -449.26577441 Ry
Harris-Foulkes estimate = -449.26577441 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 10 ecut= 41.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.77E-11, avg # of iterations = 2.4
total cpu time spent up to now is 170.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9119 PWs) bands (ev):
-21.3438 -21.3438 -21.3168 -21.3168 -20.9626 -20.9626 -20.9567 -20.9567
-6.3394 -6.3394 -6.1062 -6.1062 -6.0954 -6.0954 -5.8170 -5.8170
-5.7497 -5.7497 -5.5101 -5.5101 -5.3169 -5.3169 -5.2147 -5.2147
-5.1582 -5.1582 -5.0775 -5.0775 -4.8950 -4.8950 -4.8459 -4.8459
-4.8026 -4.8026 -4.6856 -4.6856 -2.8543 -2.8543 -2.3955 -2.3955
1.0616 1.0616 1.4368 1.4368 1.9563 1.9563 2.4181 2.4181
2.9427 2.9427 3.1190 3.1190 3.3957 3.3957 3.9996 3.9996
4.0967 4.0967 4.1706 4.1706 4.2386 4.2386 4.4854 4.4854
4.7757 4.7757 5.1862 5.1862 5.3628 5.3628 5.7232 5.7232
5.7721 5.7721 6.6922 6.6922 7.8201 7.8201 7.8317 7.8317
7.9310 7.9310 8.2975 8.2975 9.0269 9.0269 9.4859 9.4859
9.9187 9.9187 10.4372 10.4372
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 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 0.3163 ( 9134 PWs) bands (ev):
-21.3398 -21.3398 -21.3207 -21.3207 -20.9617 -20.9617 -20.9576 -20.9576
-6.2976 -6.2976 -6.1471 -6.1471 -6.0659 -6.0659 -5.8900 -5.8900
-5.7112 -5.7112 -5.5442 -5.5442 -5.2785 -5.2785 -5.2310 -5.2310
-5.1877 -5.1877 -5.0828 -5.0828 -4.8532 -4.8532 -4.8300 -4.8300
-4.7837 -4.7837 -4.7008 -4.7008 -2.8105 -2.8105 -2.4904 -2.4904
1.2872 1.2872 1.5807 1.5807 2.1434 2.1434 2.5301 2.5301
2.7913 2.7913 3.0372 3.0372 3.1809 3.1809 3.4682 3.4682
3.7202 3.7202 4.1236 4.1236 4.4849 4.4849 4.5299 4.5299
4.9026 4.9026 5.0391 5.0391 5.5688 5.5688 5.8419 5.8419
6.0345 6.0345 6.1357 6.1357 8.1087 8.1087 8.2364 8.2364
8.4754 8.4754 8.6029 8.6029 9.2566 9.2566 9.5211 9.5211
9.6502 9.6502 10.0576 10.0576
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 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 0.0000-0.6325 ( 9088 PWs) bands (ev):
-21.3302 -21.3302 -21.3302 -21.3302 -20.9596 -20.9596 -20.9596 -20.9596
-6.2172 -6.2172 -6.2172 -6.2172 -5.9993 -5.9993 -5.9993 -5.9993
-5.6242 -5.6242 -5.6242 -5.6242 -5.2758 -5.2758 -5.2758 -5.2758
-5.1170 -5.1170 -5.1170 -5.1170 -4.8262 -4.8262 -4.8262 -4.8262
-4.7373 -4.7373 -4.7373 -4.7373 -2.6755 -2.6755 -2.6755 -2.6755
1.7400 1.7400 1.7400 1.7400 2.4245 2.4245 2.4245 2.4245
2.7121 2.7121 2.7121 2.7121 2.9780 2.9780 2.9780 2.9780
3.8604 3.8604 3.8604 3.8604 4.5780 4.5780 4.5780 4.5780
5.0115 5.0115 5.0115 5.0115 5.5757 5.5757 5.5757 5.5757
6.2232 6.2232 6.2232 6.2232 8.3315 8.3315 8.3315 8.3315
8.9602 8.9602 8.9602 8.9602 9.6895 9.6895 9.6895 9.6895
10.1482 10.1482 10.1483 10.1483
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 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 0.3263-0.0000 ( 9149 PWs) bands (ev):
-21.3426 -21.3426 -21.3163 -21.3163 -20.9626 -20.9626 -20.9585 -20.9585
-6.3915 -6.3915 -6.1245 -6.1245 -6.0350 -6.0350 -5.8153 -5.8153
-5.7249 -5.7249 -5.4557 -5.4557 -5.3190 -5.3190 -5.2069 -5.2069
-5.1554 -5.1554 -5.1112 -5.1112 -4.8934 -4.8934 -4.8470 -4.8470
-4.8073 -4.8073 -4.6948 -4.6948 -2.8974 -2.8974 -2.4949 -2.4949
1.1686 1.1686 1.4355 1.4355 2.0754 2.0754 2.4207 2.4207
2.8322 2.8322 3.3707 3.3707 3.4925 3.4925 3.9582 3.9582
4.0827 4.0827 4.1615 4.1615 4.2330 4.2330 4.4892 4.4892
4.7870 4.7870 5.2004 5.2004 5.3754 5.3754 5.6503 5.6503
5.8461 5.8461 6.6827 6.6827 7.7254 7.7254 7.9134 7.9134
7.9848 7.9848 8.2085 8.2085 8.7294 8.7294 9.2237 9.2237
9.4408 9.4408 10.0957 10.0957
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 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 0.3263 0.3163 ( 9149 PWs) bands (ev):
-21.3387 -21.3387 -21.3201 -21.3201 -20.9620 -20.9620 -20.9591 -20.9591
-6.3208 -6.3208 -6.1281 -6.1281 -6.0532 -6.0532 -5.8703 -5.8703
-5.7225 -5.7225 -5.5189 -5.5189 -5.2892 -5.2892 -5.2526 -5.2526
-5.1601 -5.1601 -5.1031 -5.1031 -4.8747 -4.8747 -4.8172 -4.8172
-4.7819 -4.7819 -4.6950 -4.6950 -2.8420 -2.8420 -2.5567 -2.5567
1.3655 1.3655 1.6082 1.6082 2.2222 2.2222 2.5173 2.5173
2.8248 2.8248 3.0949 3.0949 3.2443 3.2443 3.4677 3.4677
3.7194 3.7194 4.1035 4.1035 4.4612 4.4612 4.6457 4.6457
4.8647 4.8647 5.1050 5.1050 5.6027 5.6027 5.8289 5.8289
5.9916 5.9916 6.1793 6.1793 7.7873 7.7873 8.0519 8.0519
8.2282 8.2282 8.7186 8.7186 8.9984 8.9984 9.3404 9.3404
9.7533 9.7533 9.9679 9.9679
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 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 0.3263-0.6325 ( 9142 PWs) bands (ev):
-21.3294 -21.3294 -21.3294 -21.3294 -20.9605 -20.9605 -20.9605 -20.9605
-6.2060 -6.2060 -6.1563 -6.1563 -6.0455 -6.0455 -5.9858 -5.9858
-5.6573 -5.6573 -5.6240 -5.6240 -5.3087 -5.3087 -5.2489 -5.2489
-5.1385 -5.1385 -5.1085 -5.1085 -4.8694 -4.8694 -4.7914 -4.7914
-4.7428 -4.7428 -4.7111 -4.7111 -2.7035 -2.7035 -2.7017 -2.7017
1.7743 1.7743 1.7761 1.7761 2.4669 2.4669 2.5202 2.5202
2.7304 2.7304 2.7617 2.7617 2.9364 2.9364 3.0494 3.0494
3.8145 3.8145 3.8246 3.8246 4.5442 4.5442 4.5451 4.5451
5.1593 5.1593 5.1620 5.1620 5.6083 5.6083 5.6767 5.6767
6.0603 6.0603 6.1622 6.1622 7.9056 7.9056 7.9631 7.9631
8.8286 8.8286 8.8639 8.8639 9.5591 9.5591 9.5625 9.5625
9.9026 9.9026 9.9378 9.9378
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 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 = 0.0000-0.6526 0.0000 ( 9160 PWs) bands (ev):
-21.3414 -21.3414 -21.3159 -21.3159 -20.9617 -20.9617 -20.9613 -20.9613
-6.4448 -6.4448 -6.1288 -6.1288 -5.9898 -5.9898 -5.7997 -5.7997
-5.7077 -5.7077 -5.3748 -5.3748 -5.3167 -5.3167 -5.1996 -5.1996
-5.1836 -5.1836 -5.0858 -5.0858 -4.8862 -4.8862 -4.8716 -4.8716
-4.8115 -4.8115 -4.7654 -4.7654 -2.9324 -2.9324 -2.5718 -2.5718
1.2298 1.2298 1.4488 1.4488 2.2169 2.2169 2.4260 2.4260
2.7891 2.7891 3.4456 3.4456 3.6718 3.6718 3.9613 3.9613
4.1450 4.1450 4.1814 4.1814 4.1932 4.1932 4.4891 4.4891
4.8038 4.8038 5.2204 5.2204 5.3735 5.3735 5.5100 5.5100
6.1346 6.1346 6.6685 6.6685 7.0664 7.0664 7.3608 7.3608
7.9168 7.9168 8.6349 8.6349 8.6500 8.6500 9.3780 9.3780
9.6108 9.6108 9.9296 9.9296
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 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 = 0.0000-0.6526 0.3163 ( 9138 PWs) bands (ev):
-21.3376 -21.3376 -21.3195 -21.3195 -20.9616 -20.9616 -20.9613 -20.9613
-6.3544 -6.3544 -6.1275 -6.1275 -6.0162 -6.0162 -5.8494 -5.8494
-5.7194 -5.7194 -5.4888 -5.4888 -5.3104 -5.3104 -5.2345 -5.2345
-5.1436 -5.1436 -5.1043 -5.1043 -4.8660 -4.8660 -4.8442 -4.8442
-4.8038 -4.8038 -4.7265 -4.7265 -2.8645 -2.8645 -2.6042 -2.6042
1.4192 1.4192 1.6389 1.6389 2.3307 2.3307 2.4866 2.4866
2.8423 2.8423 3.1354 3.1354 3.3302 3.3302 3.4940 3.4940
3.7105 3.7105 4.0898 4.0898 4.4333 4.4333 4.7905 4.7905
4.8622 4.8622 5.1798 5.1798 5.6086 5.6086 5.8111 5.8111
6.0442 6.0442 6.2521 6.2521 7.3358 7.3358 7.3954 7.3954
7.9365 7.9365 8.8964 8.8964 8.9859 8.9859 9.3237 9.3237
9.4308 9.4308 10.1338 10.1338
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 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 = 0.0000-0.6526-0.6325 ( 9164 PWs) bands (ev):
-21.3285 -21.3285 -21.3285 -21.3285 -20.9614 -20.9614 -20.9614 -20.9614
-6.1653 -6.1653 -6.1653 -6.1653 -6.0175 -6.0175 -6.0175 -6.0175
-5.6447 -5.6447 -5.6447 -5.6447 -5.2737 -5.2737 -5.2737 -5.2737
-5.1205 -5.1205 -5.1205 -5.1205 -4.8480 -4.8480 -4.8480 -4.8480
-4.7370 -4.7370 -4.7370 -4.7370 -2.7169 -2.7169 -2.7169 -2.7169
1.8102 1.8102 1.8102 1.8102 2.5530 2.5530 2.5530 2.5530
2.7746 2.7746 2.7746 2.7746 3.0252 3.0252 3.0252 3.0252
3.7610 3.7610 3.7610 3.7610 4.5156 4.5156 4.5156 4.5156
5.3717 5.3717 5.3717 5.3717 5.6796 5.6796 5.6796 5.6796
6.0939 6.0939 6.0939 6.0939 7.4377 7.4377 7.4377 7.4377
8.3729 8.3729 8.3729 8.3729 9.5256 9.5256 9.5256 9.5256
9.9755 9.9755 9.9755 9.9756
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 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 0.2097-0.0000 ( 9149 PWs) bands (ev):
-21.3426 -21.3426 -21.3163 -21.3163 -20.9626 -20.9626 -20.9585 -20.9585
-6.3915 -6.3915 -6.1245 -6.1245 -6.0350 -6.0350 -5.8153 -5.8153
-5.7249 -5.7249 -5.4557 -5.4557 -5.3190 -5.3190 -5.2069 -5.2069
-5.1554 -5.1554 -5.1112 -5.1112 -4.8934 -4.8934 -4.8470 -4.8470
-4.8073 -4.8073 -4.6948 -4.6948 -2.8974 -2.8974 -2.4949 -2.4949
1.1686 1.1686 1.4355 1.4355 2.0754 2.0754 2.4207 2.4207
2.8322 2.8322 3.3707 3.3707 3.4925 3.4925 3.9582 3.9582
4.0827 4.0827 4.1615 4.1615 4.2330 4.2330 4.4892 4.4892
4.7870 4.7870 5.2004 5.2004 5.3754 5.3754 5.6503 5.6503
5.8461 5.8461 6.6827 6.6827 7.7254 7.7254 7.9133 7.9133
7.9848 7.9848 8.2085 8.2085 8.7294 8.7294 9.2237 9.2237
9.4408 9.4408 10.0957 10.0957
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 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 0.2097 0.3163 ( 9149 PWs) bands (ev):
-21.3387 -21.3387 -21.3201 -21.3201 -20.9620 -20.9620 -20.9591 -20.9591
-6.3208 -6.3208 -6.1281 -6.1281 -6.0532 -6.0532 -5.8703 -5.8703
-5.7225 -5.7225 -5.5189 -5.5189 -5.2892 -5.2892 -5.2526 -5.2526
-5.1601 -5.1601 -5.1031 -5.1031 -4.8747 -4.8747 -4.8172 -4.8172
-4.7819 -4.7819 -4.6950 -4.6950 -2.8420 -2.8420 -2.5567 -2.5567
1.3655 1.3655 1.6082 1.6082 2.2222 2.2222 2.5173 2.5173
2.8248 2.8248 3.0949 3.0949 3.2443 3.2443 3.4676 3.4676
3.7194 3.7194 4.1035 4.1035 4.4612 4.4612 4.6457 4.6457
4.8647 4.8647 5.1050 5.1050 5.6027 5.6027 5.8289 5.8289
5.9916 5.9916 6.1793 6.1793 7.7873 7.7873 8.0519 8.0519
8.2282 8.2282 8.7186 8.7186 8.9984 8.9984 9.3404 9.3404
9.7533 9.7533 9.9679 9.9679
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 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 0.2097-0.6325 ( 9142 PWs) bands (ev):
-21.3294 -21.3294 -21.3294 -21.3294 -20.9605 -20.9605 -20.9605 -20.9605
-6.2060 -6.2060 -6.1563 -6.1563 -6.0455 -6.0455 -5.9858 -5.9858
-5.6573 -5.6573 -5.6240 -5.6240 -5.3087 -5.3087 -5.2489 -5.2489
-5.1385 -5.1385 -5.1085 -5.1085 -4.8694 -4.8694 -4.7914 -4.7914
-4.7428 -4.7428 -4.7111 -4.7111 -2.7035 -2.7035 -2.7017 -2.7017
1.7743 1.7743 1.7761 1.7761 2.4669 2.4669 2.5202 2.5202
2.7304 2.7304 2.7617 2.7617 2.9364 2.9364 3.0494 3.0494
3.8145 3.8145 3.8246 3.8246 4.5442 4.5442 4.5451 4.5451
5.1593 5.1593 5.1620 5.1620 5.6083 5.6083 5.6767 5.6767
6.0603 6.0603 6.1622 6.1622 7.9056 7.9056 7.9631 7.9631
8.8286 8.8286 8.8639 8.8639 9.5591 9.5591 9.5625 9.5625
9.9026 9.9026 9.9378 9.9378
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 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 0.5360-0.0000 ( 9135 PWs) bands (ev):
-21.3414 -21.3414 -21.3159 -21.3159 -20.9617 -20.9617 -20.9613 -20.9613
-6.4453 -6.4453 -6.1277 -6.1277 -5.9905 -5.9905 -5.7982 -5.7982
-5.7084 -5.7084 -5.3698 -5.3698 -5.3281 -5.3281 -5.2030 -5.2030
-5.1681 -5.1681 -5.0939 -5.0939 -4.8932 -4.8932 -4.8596 -4.8596
-4.8147 -4.8147 -4.7655 -4.7655 -2.9316 -2.9316 -2.5728 -2.5728
1.2301 1.2301 1.4489 1.4489 2.2171 2.2171 2.4268 2.4268
2.7944 2.7944 3.4303 3.4303 3.6748 3.6748 3.9659 3.9659
4.1431 4.1431 4.1761 4.1761 4.2148 4.2148 4.4720 4.4720
4.8029 4.8029 5.2200 5.2200 5.3746 5.3746 5.5073 5.5073
6.1312 6.1312 6.6661 6.6661 7.0712 7.0712 7.3754 7.3754
7.9333 7.9333 8.5963 8.5963 8.9020 8.9020 9.0420 9.0420
9.4399 9.4399 10.0549 10.0550
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 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 0.5360 0.3163 ( 9140 PWs) bands (ev):
-21.3376 -21.3376 -21.3195 -21.3195 -20.9616 -20.9616 -20.9613 -20.9613
-6.3556 -6.3556 -6.1244 -6.1244 -6.0179 -6.0179 -5.8477 -5.8477
-5.7217 -5.7217 -5.4890 -5.4890 -5.3112 -5.3112 -5.2339 -5.2339
-5.1336 -5.1336 -5.1150 -5.1150 -4.8726 -4.8726 -4.8354 -4.8354
-4.8025 -4.8025 -4.7290 -4.7290 -2.8640 -2.8640 -2.6047 -2.6047
1.4187 1.4187 1.6380 1.6380 2.3312 2.3312 2.4877 2.4877
2.8527 2.8527 3.1393 3.1393 3.3293 3.3293 3.4789 3.4789
3.7080 3.7080 4.0715 4.0715 4.4457 4.4457 4.7949 4.7949
4.8640 4.8640 5.1804 5.1804 5.6210 5.6210 5.8330 5.8330
6.0413 6.0413 6.2396 6.2396 7.2919 7.2919 7.3929 7.3929
7.9116 7.9116 8.6587 8.6587 9.2152 9.2152 9.5527 9.5527
9.8575 9.8575 10.0007 10.0007
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 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 0.5360-0.6325 ( 9142 PWs) bands (ev):
-21.3285 -21.3285 -21.3285 -21.3285 -20.9614 -20.9614 -20.9614 -20.9614
-6.1850 -6.1850 -6.1382 -6.1382 -6.0582 -6.0582 -5.9795 -5.9795
-5.6628 -5.6628 -5.6315 -5.6315 -5.2809 -5.2809 -5.2665 -5.2665
-5.1211 -5.1211 -5.1204 -5.1204 -4.8523 -4.8523 -4.8424 -4.8424
-4.7404 -4.7404 -4.7343 -4.7343 -2.7179 -2.7179 -2.7158 -2.7158
1.8001 1.8001 1.8201 1.8201 2.5445 2.5445 2.5643 2.5643
2.7695 2.7695 2.7774 2.7774 3.0214 3.0214 3.0263 3.0263
3.7279 3.7279 3.7966 3.7966 4.4672 4.4672 4.5650 4.5650
5.3679 5.3679 5.3867 5.3867 5.7114 5.7114 5.7209 5.7209
6.0092 6.0092 6.0578 6.0578 7.4332 7.4332 7.4512 7.4512
8.4637 8.4637 8.4724 8.4724 9.1928 9.1928 9.2377 9.2377
10.3219 10.3219 10.3436 10.3436
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 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 = 0.2500-0.4429 0.0000 ( 9124 PWs) bands (ev):
-21.3419 -21.3419 -21.3171 -21.3171 -20.9623 -20.9623 -20.9588 -20.9588
-6.4502 -6.4502 -6.1245 -6.1245 -6.0302 -6.0302 -5.7919 -5.7919
-5.6893 -5.6893 -5.4359 -5.4359 -5.3154 -5.3154 -5.2201 -5.2201
-5.1325 -5.1325 -5.0911 -5.0911 -4.8998 -4.8998 -4.8398 -4.8398
-4.8102 -4.8102 -4.7449 -4.7449 -2.9198 -2.9198 -2.4536 -2.4536
1.2132 1.2132 1.4342 1.4342 2.0694 2.0694 2.4269 2.4269
2.7957 2.7957 3.3268 3.3268 3.5088 3.5088 3.9098 3.9098
3.9858 3.9858 4.1687 4.1687 4.2347 4.2347 4.3858 4.3858
4.7936 4.7936 5.2039 5.2039 5.2715 5.2715 5.4751 5.4751
5.7829 5.7829 6.6842 6.6842 7.7996 7.7996 8.1979 8.1979
8.2121 8.2121 8.4909 8.4909 9.0063 9.0063 9.7899 9.7899
9.8961 9.8961 10.1653 10.1653
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 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 = 0.2500-0.4429 0.3163 ( 9142 PWs) bands (ev):
-21.3382 -21.3382 -21.3206 -21.3206 -20.9618 -20.9618 -20.9593 -20.9593
-6.3838 -6.3838 -6.1273 -6.1273 -6.0538 -6.0538 -5.8446 -5.8446
-5.6996 -5.6996 -5.4874 -5.4874 -5.2892 -5.2892 -5.2360 -5.2360
-5.1499 -5.1499 -5.1072 -5.1072 -4.8839 -4.8839 -4.8197 -4.8197
-4.7736 -4.7736 -4.7207 -4.7207 -2.8563 -2.8563 -2.5247 -2.5247
1.3653 1.3653 1.5702 1.5702 2.2160 2.2160 2.5217 2.5217
2.8189 2.8189 3.0854 3.0854 3.2245 3.2245 3.4185 3.4185
3.7124 3.7124 4.1047 4.1047 4.4124 4.4124 4.6423 4.6423
4.8531 4.8531 5.1301 5.1301 5.5406 5.5406 5.8245 5.8245
5.9599 5.9599 6.2251 6.2251 7.6381 7.6381 8.0823 8.0823
8.3324 8.3324 8.7060 8.7060 9.1350 9.1350 9.4859 9.4859
10.0039 10.0039 10.1822 10.1822
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 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 = 0.2500-0.4429-0.6325 ( 9148 PWs) bands (ev):
-21.3293 -21.3293 -21.3293 -21.3293 -20.9605 -20.9605 -20.9605 -20.9605
-6.2547 -6.2547 -6.1940 -6.1940 -6.0574 -6.0574 -5.9549 -5.9549
-5.6047 -5.6047 -5.5957 -5.5957 -5.2919 -5.2919 -5.2175 -5.2175
-5.1481 -5.1481 -5.1389 -5.1389 -4.8650 -4.8650 -4.7928 -4.7928
-4.7419 -4.7419 -4.7220 -4.7220 -2.6946 -2.6946 -2.6938 -2.6938
1.6816 1.6816 1.6963 1.6963 2.4860 2.4860 2.5302 2.5302
2.7459 2.7459 2.7741 2.7741 2.9346 2.9346 3.0505 3.0505
3.7825 3.7825 3.8498 3.8498 4.4655 4.4655 4.5686 4.5686
5.1705 5.1705 5.1901 5.1901 5.7395 5.7395 5.7839 5.7839
6.1324 6.1324 6.1699 6.1699 7.6904 7.6904 7.7247 7.7247
8.5570 8.5570 8.6315 8.6315 9.1912 9.1912 9.2044 9.2044
10.2321 10.2321 10.2611 10.2611
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 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 = 0.2500-0.1166-0.0000 ( 9130 PWs) bands (ev):
-21.3431 -21.3431 -21.3175 -21.3175 -20.9623 -20.9623 -20.9570 -20.9570
-6.3895 -6.3895 -6.1168 -6.1168 -6.0912 -6.0912 -5.8170 -5.8170
-5.6922 -5.6922 -5.5041 -5.5041 -5.3104 -5.3104 -5.2185 -5.2185
-5.1711 -5.1711 -5.0623 -5.0623 -4.8831 -4.8831 -4.8315 -4.8315
-4.8020 -4.8020 -4.7037 -4.7037 -2.8835 -2.8835 -2.3681 -2.3681
1.1190 1.1190 1.4264 1.4264 1.9422 1.9422 2.4265 2.4265
2.9269 2.9269 3.0367 3.0367 3.4677 3.4677 3.9093 3.9093
3.9895 3.9895 4.1562 4.1562 4.2488 4.2488 4.3943 4.3943
4.7843 4.7843 5.1832 5.1832 5.2606 5.2606 5.6213 5.6213
5.6893 5.6893 6.6953 6.6953 8.0723 8.0723 8.2086 8.2086
8.3262 8.3262 8.4053 8.4053 9.2971 9.2971 9.6987 9.6987
9.8554 9.8554 10.6766 10.6766
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 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 = 0.2500-0.1166 0.3163 ( 9109 PWs) bands (ev):
-21.3393 -21.3393 -21.3212 -21.3212 -20.9615 -20.9615 -20.9577 -20.9577
-6.3463 -6.3463 -6.1452 -6.1452 -6.0732 -6.0732 -5.8828 -5.8828
-5.6898 -5.6898 -5.5190 -5.5190 -5.2747 -5.2747 -5.2306 -5.2306
-5.1949 -5.1949 -5.0810 -5.0810 -4.8508 -4.8508 -4.8168 -4.8168
-4.7691 -4.7691 -4.7030 -4.7030 -2.8324 -2.8324 -2.4717 -2.4717
1.2910 1.2910 1.5452 1.5452 2.1286 2.1286 2.5368 2.5368
2.7826 2.7826 3.0315 3.0315 3.1605 3.1605 3.4099 3.4099
3.7260 3.7260 4.1322 4.1322 4.4216 4.4216 4.5471 4.5471
4.8611 4.8611 5.0733 5.0733 5.5293 5.5293 5.8284 5.8284
6.0564 6.0564 6.1606 6.1606 7.9901 7.9901 8.2756 8.2756
8.4349 8.4349 8.6980 8.6980 9.5344 9.5344 9.8511 9.8511
10.0101 10.0101 10.0816 10.0816
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 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 = 0.2500-0.1166-0.6325 ( 9128 PWs) bands (ev):
-21.3302 -21.3302 -21.3302 -21.3302 -20.9596 -20.9596 -20.9596 -20.9596
-6.2388 -6.2388 -6.2388 -6.2388 -6.0117 -6.0117 -6.0117 -6.0117
-5.5942 -5.5942 -5.5942 -5.5942 -5.2668 -5.2668 -5.2668 -5.2668
-5.1309 -5.1309 -5.1309 -5.1309 -4.8090 -4.8090 -4.8090 -4.8090
-4.7300 -4.7300 -4.7300 -4.7300 -2.6777 -2.6777 -2.6777 -2.6777
1.6494 1.6494 1.6494 1.6494 2.4433 2.4433 2.4433 2.4433
2.7241 2.7241 2.7241 2.7241 2.9836 2.9836 2.9836 2.9836
3.8628 3.8628 3.8628 3.8628 4.5353 4.5353 4.5353 4.5353
5.0460 5.0460 5.0460 5.0460 5.6886 5.6886 5.6886 5.6886
6.2628 6.2628 6.2628 6.2628 8.0918 8.0918 8.0918 8.0918
8.5212 8.5212 8.5212 8.5212 9.8363 9.8363 9.8363 9.8363
10.2336 10.2336 10.2336 10.2336
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 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 =-0.5000-0.4194 0.0000 ( 9160 PWs) bands (ev):
-21.3414 -21.3414 -21.3159 -21.3159 -20.9617 -20.9617 -20.9613 -20.9613
-6.4448 -6.4448 -6.1288 -6.1288 -5.9898 -5.9898 -5.7997 -5.7997
-5.7077 -5.7077 -5.3748 -5.3748 -5.3167 -5.3167 -5.1996 -5.1996
-5.1836 -5.1836 -5.0858 -5.0858 -4.8862 -4.8862 -4.8716 -4.8716
-4.8115 -4.8115 -4.7654 -4.7654 -2.9324 -2.9324 -2.5718 -2.5718
1.2298 1.2298 1.4488 1.4488 2.2169 2.2169 2.4260 2.4260
2.7891 2.7891 3.4456 3.4456 3.6718 3.6718 3.9613 3.9613
4.1450 4.1450 4.1814 4.1814 4.1932 4.1932 4.4891 4.4891
4.8038 4.8038 5.2204 5.2204 5.3735 5.3735 5.5100 5.5100
6.1346 6.1346 6.6685 6.6685 7.0664 7.0664 7.3608 7.3608
7.9168 7.9168 8.6349 8.6349 8.6500 8.6500 9.3780 9.3780
9.6108 9.6108 9.9296 9.9296
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 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 =-0.5000-0.4194 0.3163 ( 9138 PWs) bands (ev):
-21.3376 -21.3376 -21.3195 -21.3195 -20.9616 -20.9616 -20.9613 -20.9613
-6.3544 -6.3544 -6.1275 -6.1275 -6.0162 -6.0162 -5.8494 -5.8494
-5.7194 -5.7194 -5.4888 -5.4888 -5.3104 -5.3104 -5.2345 -5.2345
-5.1436 -5.1436 -5.1043 -5.1043 -4.8660 -4.8660 -4.8442 -4.8442
-4.8038 -4.8038 -4.7265 -4.7265 -2.8645 -2.8645 -2.6042 -2.6042
1.4192 1.4192 1.6389 1.6389 2.3307 2.3307 2.4866 2.4866
2.8423 2.8423 3.1354 3.1354 3.3302 3.3302 3.4940 3.4940
3.7105 3.7105 4.0898 4.0898 4.4333 4.4333 4.7905 4.7905
4.8622 4.8622 5.1798 5.1798 5.6086 5.6086 5.8111 5.8111
6.0442 6.0442 6.2521 6.2521 7.3358 7.3358 7.3954 7.3954
7.9365 7.9365 8.8964 8.8964 8.9859 8.9859 9.3237 9.3237
9.4308 9.4308 10.1339 10.1339
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 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 =-0.5000-0.4194-0.6325 ( 9164 PWs) bands (ev):
-21.3285 -21.3285 -21.3285 -21.3285 -20.9614 -20.9614 -20.9614 -20.9614
-6.1653 -6.1653 -6.1653 -6.1653 -6.0175 -6.0175 -6.0175 -6.0175
-5.6447 -5.6447 -5.6447 -5.6447 -5.2737 -5.2737 -5.2737 -5.2737
-5.1205 -5.1205 -5.1205 -5.1205 -4.8480 -4.8480 -4.8480 -4.8480
-4.7370 -4.7370 -4.7370 -4.7370 -2.7169 -2.7169 -2.7169 -2.7169
1.8102 1.8102 1.8102 1.8102 2.5530 2.5530 2.5530 2.5530
2.7746 2.7746 2.7746 2.7746 3.0252 3.0252 3.0252 3.0252
3.7610 3.7610 3.7610 3.7610 4.5156 4.5156 4.5156 4.5156
5.3717 5.3717 5.3717 5.3717 5.6796 5.6796 5.6796 5.6796
6.0939 6.0939 6.0939 6.0939 7.4377 7.4377 7.4377 7.4377
8.3729 8.3729 8.3729 8.3729 9.5256 9.5256 9.5256 9.5256
9.9755 9.9755 9.9755 9.9755
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 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 =-0.5000-0.0931 0.0000 ( 9124 PWs) bands (ev):
-21.3419 -21.3419 -21.3171 -21.3171 -20.9623 -20.9623 -20.9588 -20.9588
-6.4502 -6.4502 -6.1245 -6.1245 -6.0302 -6.0302 -5.7919 -5.7919
-5.6893 -5.6893 -5.4359 -5.4359 -5.3154 -5.3154 -5.2201 -5.2201
-5.1325 -5.1325 -5.0911 -5.0911 -4.8998 -4.8998 -4.8398 -4.8398
-4.8102 -4.8102 -4.7449 -4.7449 -2.9198 -2.9198 -2.4536 -2.4536
1.2132 1.2132 1.4342 1.4342 2.0694 2.0694 2.4269 2.4269
2.7957 2.7957 3.3268 3.3268 3.5088 3.5088 3.9098 3.9098
3.9858 3.9858 4.1687 4.1687 4.2347 4.2347 4.3858 4.3858
4.7936 4.7936 5.2039 5.2039 5.2715 5.2715 5.4751 5.4751
5.7829 5.7829 6.6842 6.6842 7.7996 7.7996 8.1979 8.1979
8.2121 8.2121 8.4909 8.4909 9.0063 9.0063 9.7899 9.7899
9.8961 9.8961 10.1653 10.1653
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 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 =-0.5000-0.0931 0.3163 ( 9142 PWs) bands (ev):
-21.3382 -21.3382 -21.3206 -21.3206 -20.9618 -20.9618 -20.9593 -20.9593
-6.3838 -6.3838 -6.1273 -6.1273 -6.0538 -6.0538 -5.8446 -5.8446
-5.6996 -5.6996 -5.4874 -5.4874 -5.2892 -5.2892 -5.2360 -5.2360
-5.1499 -5.1499 -5.1072 -5.1072 -4.8839 -4.8839 -4.8197 -4.8197
-4.7736 -4.7736 -4.7207 -4.7207 -2.8563 -2.8563 -2.5247 -2.5247
1.3653 1.3653 1.5702 1.5702 2.2160 2.2160 2.5217 2.5217
2.8189 2.8189 3.0854 3.0854 3.2245 3.2245 3.4185 3.4185
3.7124 3.7124 4.1047 4.1047 4.4124 4.4124 4.6423 4.6423
4.8531 4.8531 5.1301 5.1301 5.5406 5.5406 5.8245 5.8245
5.9599 5.9599 6.2251 6.2251 7.6381 7.6381 8.0823 8.0823
8.3324 8.3324 8.7060 8.7060 9.1350 9.1350 9.4860 9.4860
10.0039 10.0040 10.1822 10.1822
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 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 =-0.5000-0.0931-0.6325 ( 9148 PWs) bands (ev):
-21.3293 -21.3293 -21.3293 -21.3293 -20.9605 -20.9605 -20.9605 -20.9605
-6.2547 -6.2547 -6.1940 -6.1940 -6.0574 -6.0574 -5.9549 -5.9549
-5.6047 -5.6047 -5.5957 -5.5957 -5.2919 -5.2919 -5.2175 -5.2175
-5.1481 -5.1481 -5.1389 -5.1389 -4.8650 -4.8650 -4.7928 -4.7928
-4.7419 -4.7419 -4.7220 -4.7220 -2.6946 -2.6946 -2.6938 -2.6938
1.6816 1.6816 1.6963 1.6963 2.4860 2.4860 2.5302 2.5302
2.7459 2.7459 2.7741 2.7741 2.9346 2.9346 3.0505 3.0505
3.7825 3.7825 3.8498 3.8498 4.4655 4.4655 4.5686 4.5686
5.1705 5.1705 5.1901 5.1901 5.7395 5.7395 5.7838 5.7838
6.1324 6.1324 6.1699 6.1699 7.6904 7.6904 7.7247 7.7247
8.5570 8.5570 8.6315 8.6315 9.1912 9.1912 9.2044 9.2044
10.2321 10.2321 10.2611 10.2611
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 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 =-0.5000-1.0720 0.0000 ( 9096 PWs) bands (ev):
-21.3423 -21.3423 -21.3183 -21.3183 -20.9621 -20.9621 -20.9572 -20.9572
-6.4325 -6.4325 -6.1211 -6.1211 -6.0920 -6.0920 -5.8143 -5.8143
-5.6582 -5.6582 -5.4813 -5.4813 -5.3050 -5.3050 -5.2227 -5.2227
-5.1865 -5.1865 -5.0460 -5.0460 -4.8684 -4.8684 -4.8144 -4.8144
-4.8063 -4.8063 -4.7236 -4.7236 -2.9104 -2.9104 -2.3431 -2.3431
1.1765 1.1765 1.4192 1.4192 1.9302 1.9302 2.4350 2.4350
2.9161 2.9161 2.9807 2.9807 3.5060 3.5060 3.7551 3.7551
3.9269 3.9269 4.1734 4.1734 4.2612 4.2612 4.3064 4.3064
4.7898 4.7898 5.1546 5.1546 5.2000 5.2000 5.4811 5.4811
5.6605 5.6605 6.6959 6.6959 8.4047 8.4047 8.4604 8.4604
8.6462 8.6462 9.0357 9.0357 9.6938 9.6938 9.7589 9.7589
9.8723 9.8723 10.2314 10.2314
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 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 =-0.5000-1.0720 0.3163 ( 9118 PWs) bands (ev):
-21.3387 -21.3387 -21.3217 -21.3217 -20.9613 -20.9613 -20.9579 -20.9579
-6.3875 -6.3875 -6.1447 -6.1447 -6.0779 -6.0779 -5.8851 -5.8851
-5.6709 -5.6709 -5.4893 -5.4893 -5.2693 -5.2693 -5.2272 -5.2272
-5.2094 -5.2094 -5.0778 -5.0778 -4.8477 -4.8477 -4.8048 -4.8048
-4.7472 -4.7472 -4.7117 -4.7117 -2.8525 -2.8525 -2.4548 -2.4548
1.3151 1.3151 1.4815 1.4815 2.1158 2.1158 2.5419 2.5419
2.7964 2.7964 3.0485 3.0485 3.1237 3.1237 3.3482 3.3482
3.7141 3.7141 4.1257 4.1257 4.3868 4.3868 4.5303 4.5303
4.8655 4.8655 5.0759 5.0759 5.4975 5.4975 5.8381 5.8381
5.9968 5.9968 6.2210 6.2210 8.0808 8.0808 8.3506 8.3506
8.4301 8.4301 8.7924 8.7924 9.2459 9.2459 10.0966 10.0967
10.3258 10.3258 10.5586 10.5587
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 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 =-0.5000-1.0720-0.6325 ( 9156 PWs) bands (ev):
-21.3301 -21.3301 -21.3301 -21.3301 -20.9596 -20.9596 -20.9596 -20.9596
-6.2601 -6.2601 -6.2601 -6.2601 -6.0207 -6.0207 -6.0207 -6.0207
-5.5687 -5.5687 -5.5687 -5.5687 -5.2523 -5.2523 -5.2523 -5.2523
-5.1498 -5.1498 -5.1498 -5.1498 -4.7923 -4.7923 -4.7923 -4.7923
-4.7218 -4.7218 -4.7218 -4.7218 -2.6799 -2.6799 -2.6799 -2.6799
1.5705 1.5705 1.5705 1.5705 2.4526 2.4526 2.4526 2.4526
2.7323 2.7323 2.7323 2.7323 2.9906 2.9906 2.9906 2.9906
3.8634 3.8634 3.8634 3.8634 4.4997 4.4997 4.4997 4.4997
5.0667 5.0667 5.0667 5.0667 5.8285 5.8285 5.8285 5.8285
6.3064 6.3064 6.3064 6.3064 7.9029 7.9029 7.9029 7.9029
8.1942 8.1942 8.1942 8.1942 9.9782 9.9782 9.9782 9.9782
10.2447 10.2447 10.2447 10.2448
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 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
the Fermi energy is 6.8864 ev
! total energy = -449.26577441 Ry
Harris-Foulkes estimate = -449.26577442 Ry
estimated scf accuracy < 2.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -97.12824248 Ry
hartree contribution = 86.50379156 Ry
xc contribution = -171.07896056 Ry
ewald contribution = -267.56236293 Ry
smearing contrib. (-TS) = -0.00000001 Ry
convergence has been achieved in 10 iterations
Writing output data file Rb2As2Pt.save
init_run : 5.92s CPU 6.16s WALL ( 1 calls)
electrons : 157.27s CPU 161.67s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.95s CPU 5.02s WALL ( 1 calls)
potinit : 0.15s CPU 0.15s WALL ( 1 calls)
Called by electrons:
c_bands : 131.42s CPU 132.62s WALL ( 11 calls)
sum_band : 22.92s CPU 24.57s WALL ( 11 calls)
v_of_rho : 0.23s CPU 0.23s WALL ( 11 calls)
v_h : 0.02s CPU 0.02s WALL ( 11 calls)
v_xc : 0.21s CPU 0.21s WALL ( 11 calls)
newd : 2.69s CPU 4.34s WALL ( 11 calls)
mix_rho : 0.12s CPU 0.12s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.46s CPU 0.46s WALL ( 690 calls)
cegterg : 125.60s CPU 126.66s WALL ( 330 calls)
Called by sum_band:
sum_band:bec : 2.34s CPU 2.41s WALL ( 330 calls)
addusdens : 2.31s CPU 3.88s WALL ( 11 calls)
Called by *egterg:
h_psi : 87.18s CPU 88.05s WALL ( 1587 calls)
s_psi : 5.82s CPU 5.76s WALL ( 1587 calls)
g_psi : 0.18s CPU 0.17s WALL ( 1227 calls)
cdiaghg : 22.10s CPU 22.43s WALL ( 1527 calls)
cegterg:over : 4.85s CPU 4.88s WALL ( 1227 calls)
cegterg:upda : 4.40s CPU 4.48s WALL ( 1227 calls)
cegterg:last : 1.42s CPU 1.40s WALL ( 330 calls)
cdiaghg:chol : 1.30s CPU 1.33s WALL ( 1527 calls)
cdiaghg:inve : 0.99s CPU 1.00s WALL ( 1527 calls)
cdiaghg:para : 1.65s CPU 1.73s WALL ( 3054 calls)
Called by h_psi:
h_psi:vloc : 74.51s CPU 75.23s WALL ( 1587 calls)
h_psi:vnl : 12.33s CPU 12.53s WALL ( 1587 calls)
add_vuspsi : 6.34s CPU 6.45s WALL ( 1587 calls)
General routines
calbec : 8.21s CPU 8.17s WALL ( 1917 calls)
fft : 0.55s CPU 0.53s WALL ( 335 calls)
ffts : 0.03s CPU 0.03s WALL ( 88 calls)
fftw : 78.65s CPU 79.65s WALL ( 403656 calls)
interpolate : 0.16s CPU 0.15s WALL ( 88 calls)
Parallel routines
fft_scatter : 22.60s CPU 22.87s WALL ( 404079 calls)
PWSCF : 2m49.19s CPU 2m57.33s WALL
This run was terminated on: 19:25:16 27Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=