Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 36 36 10 2916 2916 402
Max 38 38 11 2925 2925 418
Sum 2647 2647 721 210281 210281 29475
bravais-lattice index = 14
lattice parameter (alat) = 9.6421 a.u.
unit-cell volume = 1488.4978 (a.u.)^3
number of atoms/cell = 18
number of atomic types = 4
number of electrons = 144.00
number of Kohn-Sham states= 172
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 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)= 9.642138 celldm(2)= 1.000000 celldm(3)= 1.917333
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 1.917333 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 0.521558 )
PseudoPot. # 1 for Co read from file:
/users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF
MD5 check sum: 638ceb3e57836b9ea4bada7149e48805
Pseudo is Norm-conserving, Zval = 17.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1388 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
PseudoPot. # 2 for F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 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. # 3 for Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 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. # 4 for Ca read from file:
/users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 60bd286d514994a6a955285ae841e6ef
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 1169 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
Co 17.00 58.93320 Co( 1.00)
F 7.00 18.99840 F( 1.00)
Li 3.00 6.94100 Li( 1.00)
Ca 10.00 40.07800 Ca( 1.00)
12 Sym. Ops., with inversion, found ( 6 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 [0,1,0]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 1 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 ) ( -0.9586665 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.9586665 )
isym = 6 180 deg rotation - cryst. axis [2,1,0]
cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( -0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( -0.9586665 )
isym = 7 inversion
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 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.9586665 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 1 1 0 )
( -1 0 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 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.9586665 )
isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.9586665 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 -6 -5
180 deg rotation - cart. axis [0,1,0]
3C2' 5 6 -2
180 deg rotation - cryst. axis [1,-1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 -12 -11
inv. 180 deg rotation - cart. axis [0,1,0]
3s_v 11 12 -8
inv. 180 deg rotation - cryst. axis [1,-1,0]
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 = 0.0068027
k( 2) = ( 0.0000000 0.0000000 0.1738526), wk = 0.0136054
k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163
k( 4) = ( 0.0000000 0.1649572 0.1738526), wk = 0.0816327
k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163
k( 6) = ( 0.0000000 0.3299144 0.1738526), wk = 0.0816327
k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163
k( 8) = ( 0.0000000 0.4948717 0.1738526), wk = 0.0816327
k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163
k( 10) = ( 0.1428571 0.2474358 0.1738526), wk = 0.0408163
k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327
k( 12) = ( 0.1428571 0.4123930 0.1738526), wk = 0.0816327
k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163
k( 14) = ( 0.1428571 0.5773503 0.1738526), wk = 0.0408163
k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163
k( 16) = ( 0.2857143 0.4948717 0.1738526), wk = 0.0408163
k( 17) = ( -0.1428571 -0.2474358 0.1738526), wk = 0.0408163
k( 18) = ( -0.1428571 -0.4123930 0.1738526), wk = 0.0816327
k( 19) = ( -0.1428571 -0.5773503 0.1738526), wk = 0.0408163
k( 20) = ( -0.2857143 -0.4948717 0.1738526), wk = 0.0408163
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054
k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163
k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327
k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163
k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327
k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163
k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327
k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163
k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163
k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327
k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327
k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163
k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163
k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163
k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163
k( 17) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0408163
k( 18) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327
k( 19) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0408163
k( 20) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0408163
Dense grid: 210281 G-vectors FFT dimensions: ( 64, 64, 120)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.96 Mb ( 746, 172)
NL pseudopotentials 1.89 Mb ( 373, 332)
Each V/rho on FFT grid 0.12 Mb ( 8192)
Each G-vector array 0.02 Mb ( 2917)
G-vector shells 0.01 Mb ( 1440)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 7.83 Mb ( 746, 688)
Each subspace H/S matrix 0.20 Mb ( 114, 114)
Each <psi_i|beta_j> matrix 1.74 Mb ( 332, 2, 172)
Arrays for rho mixing 1.00 Mb ( 8192, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 143.98050, renormalised to 144.00000
Starting wfc are 188 randomized atomic wfcs
total cpu time spent up to now is 12.9 secs
per-process dynamical memory: 98.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 9.1
total cpu time spent up to now is 48.0 secs
total energy = -1326.25575233 Ry
Harris-Foulkes estimate = -1329.05596019 Ry
estimated scf accuracy < 3.75149124 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-03, avg # of iterations = 3.4
total cpu time spent up to now is 76.5 secs
total energy = -1323.87195151 Ry
Harris-Foulkes estimate = -1332.41633700 Ry
estimated scf accuracy < 27.49091236 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-03, avg # of iterations = 3.1
total cpu time spent up to now is 102.4 secs
total energy = -1328.19179578 Ry
Harris-Foulkes estimate = -1328.42835864 Ry
estimated scf accuracy < 0.83345981 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.79E-04, avg # of iterations = 2.8
total cpu time spent up to now is 122.2 secs
total energy = -1328.23395263 Ry
Harris-Foulkes estimate = -1328.27335077 Ry
estimated scf accuracy < 0.13473851 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.36E-05, avg # of iterations = 4.5
total cpu time spent up to now is 144.8 secs
total energy = -1328.25336239 Ry
Harris-Foulkes estimate = -1328.25438196 Ry
estimated scf accuracy < 0.00226620 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.57E-06, avg # of iterations = 7.2
total cpu time spent up to now is 189.9 secs
total energy = -1328.25454294 Ry
Harris-Foulkes estimate = -1328.25485343 Ry
estimated scf accuracy < 0.00110894 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.70E-07, avg # of iterations = 2.0
total cpu time spent up to now is 209.4 secs
total energy = -1328.25464683 Ry
Harris-Foulkes estimate = -1328.25465442 Ry
estimated scf accuracy < 0.00003332 Ry
iteration # 8 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.31E-08, avg # of iterations = 3.0
total cpu time spent up to now is 231.9 secs
total energy = -1328.25465223 Ry
Harris-Foulkes estimate = -1328.25465286 Ry
estimated scf accuracy < 0.00000304 Ry
iteration # 9 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-09, avg # of iterations = 2.0
total cpu time spent up to now is 251.4 secs
total energy = -1328.25465246 Ry
Harris-Foulkes estimate = -1328.25465257 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 10 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.99E-10, avg # of iterations = 2.9
total cpu time spent up to now is 274.0 secs
total energy = -1328.25465253 Ry
Harris-Foulkes estimate = -1328.25465253 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-11, avg # of iterations = 2.7
total cpu time spent up to now is 296.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 26315 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0327 -39.0327 -39.0327 -39.0327 -34.3887 -34.3887 -34.3884 -34.3884
-18.7548 -18.7548 -18.6501 -18.6501 -18.2413 -18.2413 -18.1869 -18.1869
-18.1723 -18.1723 -18.1392 -18.1392 -18.1248 -18.1248 -18.1044 -18.1044
-18.0548 -18.0548 -18.0525 -18.0525 -17.9980 -17.9980 -17.9956 -17.9956
-15.4617 -15.4617 -15.4346 -15.4346 -15.1129 -15.1129 -15.0973 -15.0973
-15.0896 -15.0896 -15.0503 -15.0503 -1.6228 -1.6228 -1.3675 -1.3675
-1.2333 -1.2333 -1.2292 -1.2292 -1.0933 -1.0933 -1.0911 -1.0911
-1.0186 -1.0186 -1.0078 -1.0078 -0.8193 -0.8193 -0.7943 -0.7943
-0.7921 -0.7921 -0.5772 -0.5772 -0.5589 -0.5589 -0.5465 -0.5465
-0.3355 -0.3355 -0.2767 -0.2767 -0.2758 -0.2758 -0.2609 -0.2609
0.3488 0.3488 0.5536 0.5536 0.6022 0.6022 0.7359 0.7359
0.7376 0.7376 0.8942 0.8942 1.0473 1.0473 1.1074 1.1074
1.1170 1.1170 1.2524 1.2524 1.2721 1.2721 1.3916 1.3916
1.4229 1.4229 1.4445 1.4445 1.4734 1.4734 1.4876 1.4876
1.5683 1.5683 1.5860 1.5860 3.9103 3.9103 3.9311 3.9311
3.9921 3.9921 4.0176 4.0176 4.0322 4.0322 4.1151 4.1151
5.5565 5.5565 5.5576 5.5576 5.6741 5.6741 5.6757 5.6757
9.6826 9.6826 11.0269 11.0269 11.0518 11.0518 11.0840 11.0840
11.0968 11.0968 11.1207 11.1207 11.1331 11.1331 11.7713 11.7713
12.0969 12.0969 12.6261 12.6261
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1739 ( 26274 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0327 -39.0327 -39.0327 -39.0327 -34.3886 -34.3886 -34.3885 -34.3885
-18.7329 -18.7329 -18.6816 -18.6816 -18.2028 -18.2028 -18.1788 -18.1788
-18.1637 -18.1637 -18.1545 -18.1545 -18.1415 -18.1415 -18.1335 -18.1335
-18.0364 -18.0364 -18.0334 -18.0334 -18.0093 -18.0093 -18.0065 -18.0065
-15.4547 -15.4547 -15.4412 -15.4412 -15.1090 -15.1090 -15.1012 -15.1012
-15.0798 -15.0798 -15.0601 -15.0601 -1.5528 -1.5528 -1.4214 -1.4214
-1.2065 -1.2065 -1.2023 -1.2023 -1.1423 -1.1423 -1.1385 -1.1385
-0.9580 -0.9580 -0.9502 -0.9502 -0.8524 -0.8524 -0.8483 -0.8483
-0.8055 -0.8055 -0.7085 -0.7085 -0.4906 -0.4906 -0.4782 -0.4782
-0.3542 -0.3542 -0.3404 -0.3404 -0.3069 -0.3069 -0.2633 -0.2633
0.3946 0.3946 0.5015 0.5015 0.7572 0.7572 0.8441 0.8441
0.8444 0.8444 0.9792 0.9792 1.0220 1.0220 1.0279 1.0279
1.0310 1.0310 1.2945 1.2945 1.3146 1.3146 1.3163 1.3163
1.3682 1.3682 1.3872 1.3872 1.4739 1.4739 1.5005 1.5005
1.5323 1.5323 1.5534 1.5534 3.9337 3.9337 3.9540 3.9540
3.9743 3.9743 3.9972 3.9972 4.0548 4.0548 4.0960 4.0960
5.5862 5.5862 5.5874 5.5874 5.6450 5.6450 5.6464 5.6464
9.9583 9.9583 10.6441 10.6441 11.0932 11.0932 11.0982 11.0982
11.1079 11.1079 11.1115 11.1115 11.1241 11.1241 11.2539 11.2539
12.6686 12.6686 12.6735 12.6735
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0000 ( 26293 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0327 -39.0327 -39.0327 -39.0327 -34.3886 -34.3886 -34.3883 -34.3883
-18.7250 -18.7250 -18.6503 -18.6503 -18.2352 -18.2352 -18.1997 -18.1997
-18.1853 -18.1853 -18.1593 -18.1593 -18.1418 -18.1418 -18.0814 -18.0814
-18.0404 -18.0404 -18.0364 -18.0364 -18.0265 -18.0265 -18.0047 -18.0047
-15.4567 -15.4567 -15.4366 -15.4366 -15.1091 -15.1091 -15.0988 -15.0988
-15.0836 -15.0836 -15.0528 -15.0528 -1.6027 -1.6027 -1.4430 -1.4430
-1.2171 -1.2171 -1.1951 -1.1951 -1.1243 -1.1243 -1.1223 -1.1223
-0.9413 -0.9413 -0.9282 -0.9282 -0.8927 -0.8927 -0.8721 -0.8721
-0.7252 -0.7252 -0.6735 -0.6735 -0.5697 -0.5697 -0.4948 -0.4948
-0.4327 -0.4327 -0.2642 -0.2642 -0.1867 -0.1867 -0.0791 -0.0791
0.4640 0.4640 0.5907 0.5907 0.6400 0.6400 0.7224 0.7224
0.8054 0.8054 0.8917 0.8917 1.0204 1.0204 1.0421 1.0421
1.1332 1.1332 1.1681 1.1681 1.2284 1.2284 1.2450 1.2450
1.3191 1.3191 1.4387 1.4387 1.4538 1.4538 1.5487 1.5487
1.5632 1.5632 1.5727 1.5727 3.9242 3.9242 3.9418 3.9418
3.9963 3.9963 4.0115 4.0115 4.0480 4.0480 4.1153 4.1153
5.5646 5.5646 5.5685 5.5685 5.6407 5.6407 5.6628 5.6628
9.9314 9.9314 11.0379 11.0379 11.0674 11.0674 11.0823 11.0823
11.0901 11.0901 11.1071 11.1071 11.1194 11.1194 11.9054 11.9054
12.1392 12.1392 12.6078 12.6078
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1739 ( 26310 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0327 -39.0327 -39.0327 -39.0327 -34.3885 -34.3885 -34.3884 -34.3884
-18.7086 -18.7086 -18.6716 -18.6716 -18.2154 -18.2154 -18.2064 -18.2064
-18.1772 -18.1772 -18.1686 -18.1686 -18.1241 -18.1241 -18.1034 -18.1034
-18.0630 -18.0630 -18.0404 -18.0404 -18.0083 -18.0083 -17.9992 -17.9992
-15.4521 -15.4521 -15.4413 -15.4413 -15.1075 -15.1075 -15.1021 -15.1021
-15.0750 -15.0750 -15.0596 -15.0596 -1.5616 -1.5616 -1.4808 -1.4808
-1.2156 -1.2156 -1.1738 -1.1738 -1.1391 -1.1391 -1.1057 -1.1057
-0.9645 -0.9645 -0.9533 -0.9533 -0.8612 -0.8612 -0.8467 -0.8467
-0.7614 -0.7614 -0.6820 -0.6820 -0.5864 -0.5864 -0.4644 -0.4644
-0.4340 -0.4340 -0.3239 -0.3239 -0.1680 -0.1680 -0.1153 -0.1153
0.4898 0.4898 0.5462 0.5462 0.7068 0.7068 0.7998 0.7998
0.8648 0.8648 0.9155 0.9155 0.9578 0.9578 1.0650 1.0650
1.1613 1.1613 1.1942 1.1942 1.2141 1.2141 1.2551 1.2551
1.3103 1.3103 1.3670 1.3670 1.4566 1.4566 1.4984 1.4984
1.5362 1.5362 1.5714 1.5714 3.9358 3.9358 3.9603 3.9603
3.9793 3.9793 4.0007 4.0007 4.0657 4.0657 4.1019 4.1019
5.5686 5.5686 5.6009 5.6009 5.6149 5.6149 5.6513 5.6513
10.1895 10.1895 10.8075 10.8075 11.0652 11.0652 11.0841 11.0841
11.0985 11.0985 11.1111 11.1111 11.1208 11.1208 11.2945 11.2945
12.5711 12.5711 12.5961 12.5961
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.0000 ( 26281 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3884 -34.3884 -34.3882 -34.3882
-18.6661 -18.6661 -18.6258 -18.6258 -18.2367 -18.2367 -18.2255 -18.2255
-18.2113 -18.2113 -18.1789 -18.1789 -18.1675 -18.1675 -18.1006 -18.1006
-18.0543 -18.0543 -18.0295 -18.0295 -18.0085 -18.0085 -18.0065 -18.0065
-15.4477 -15.4477 -15.4394 -15.4394 -15.1050 -15.1050 -15.0991 -15.0991
-15.0691 -15.0691 -15.0579 -15.0579 -1.5945 -1.5945 -1.4997 -1.4997
-1.2478 -1.2478 -1.2404 -1.2404 -1.1542 -1.1542 -1.1013 -1.1013
-0.9480 -0.9480 -0.9090 -0.9090 -0.8891 -0.8891 -0.8292 -0.8292
-0.6583 -0.6583 -0.6318 -0.6318 -0.5099 -0.5099 -0.4957 -0.4957
-0.3541 -0.3541 -0.1987 -0.1987 -0.0888 -0.0888 -0.0342 -0.0342
0.6451 0.6451 0.6539 0.6539 0.7325 0.7325 0.7571 0.7571
0.7898 0.7898 0.8488 0.8488 0.8588 0.8588 0.9113 0.9113
0.9396 0.9396 1.0183 1.0183 1.1462 1.1462 1.2333 1.2333
1.3174 1.3174 1.4361 1.4361 1.4433 1.4433 1.5145 1.5145
1.5299 1.5299 1.5953 1.5953 3.9343 3.9343 3.9563 3.9563
3.9898 3.9898 4.0216 4.0216 4.0810 4.0810 4.1197 4.1197
5.5705 5.5705 5.5750 5.5750 5.6010 5.6010 5.6416 5.6416
10.5781 10.5781 10.9868 10.9868 11.0602 11.0602 11.0690 11.0690
11.0848 11.0848 11.1083 11.1083 11.1843 11.1843 12.1709 12.1709
12.3101 12.3101 12.5735 12.5735
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.1739 ( 26294 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3884 -34.3884 -34.3882 -34.3882
-18.6561 -18.6561 -18.6357 -18.6357 -18.2484 -18.2484 -18.2384 -18.2384
-18.2068 -18.2068 -18.1840 -18.1840 -18.1272 -18.1272 -18.0916 -18.0916
-18.0634 -18.0634 -18.0491 -18.0491 -18.0155 -18.0155 -17.9951 -17.9951
-15.4468 -15.4468 -15.4404 -15.4404 -15.1045 -15.1045 -15.1010 -15.1010
-15.0658 -15.0658 -15.0597 -15.0597 -1.5803 -1.5803 -1.5355 -1.5355
-1.2443 -1.2443 -1.1930 -1.1930 -1.1872 -1.1872 -1.1298 -1.1298
-0.9404 -0.9404 -0.9069 -0.9069 -0.8311 -0.8311 -0.7870 -0.7870
-0.6969 -0.6969 -0.6300 -0.6300 -0.5627 -0.5627 -0.4652 -0.4652
-0.3407 -0.3407 -0.2480 -0.2480 -0.0674 -0.0674 -0.0328 -0.0328
0.5575 0.5575 0.6451 0.6451 0.6872 0.6872 0.7571 0.7571
0.7971 0.7971 0.8500 0.8500 0.8883 0.8883 0.9218 0.9218
1.0191 1.0191 1.0534 1.0534 1.2007 1.2007 1.2270 1.2270
1.3279 1.3279 1.3931 1.3931 1.4403 1.4403 1.4805 1.4805
1.5557 1.5557 1.5642 1.5642 3.9345 3.9345 3.9496 3.9496
3.9951 3.9951 4.0151 4.0151 4.0912 4.0912 4.1152 4.1152
5.5619 5.5619 5.5739 5.5739 5.6137 5.6137 5.6367 5.6367
10.7686 10.7686 11.0102 11.0102 11.0342 11.0342 11.0802 11.0802
11.0885 11.0885 11.1225 11.1225 11.1553 11.1553 11.5565 11.5565
12.4569 12.4569 12.4948 12.4948
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 26259 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3883 -34.3883 -34.3881 -34.3881
-18.6595 -18.6595 -18.5243 -18.5243 -18.3021 -18.3021 -18.2512 -18.2512
-18.2219 -18.2219 -18.1812 -18.1812 -18.1687 -18.1687 -18.1561 -18.1561
-18.0609 -18.0609 -18.0208 -18.0208 -17.9996 -17.9996 -17.9850 -17.9850
-15.4486 -15.4486 -15.4341 -15.4341 -15.1077 -15.1077 -15.0939 -15.0939
-15.0635 -15.0635 -15.0551 -15.0551 -1.6359 -1.6359 -1.4739 -1.4739
-1.3695 -1.3695 -1.2659 -1.2659 -1.1513 -1.1513 -1.0667 -1.0667
-0.9944 -0.9944 -0.9576 -0.9576 -0.8345 -0.8345 -0.6587 -0.6587
-0.5481 -0.5481 -0.5387 -0.5387 -0.3847 -0.3847 -0.3546 -0.3546
-0.2620 -0.2620 -0.2018 -0.2018 -0.1705 -0.1705 -0.0820 -0.0820
0.3745 0.3745 0.5249 0.5249 0.6755 0.6755 0.7480 0.7480
0.7808 0.7808 0.8220 0.8220 0.8546 0.8546 0.8948 0.8948
0.9140 0.9140 1.0997 1.0997 1.1614 1.1614 1.1966 1.1966
1.3964 1.3964 1.4085 1.4085 1.4504 1.4504 1.4774 1.4774
1.5228 1.5228 1.5877 1.5877 3.9201 3.9201 3.9473 3.9473
4.0060 4.0060 4.0313 4.0313 4.1091 4.1091 4.1222 4.1222
5.5344 5.5344 5.5567 5.5567 5.6322 5.6322 5.6384 5.6384
10.8846 10.8846 11.0063 11.0063 11.0492 11.0492 11.0625 11.0625
11.0858 11.0858 11.2374 11.2374 11.6187 11.6187 12.1727 12.1727
12.4527 12.4527 12.5036 12.5036
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1739 ( 26259 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3883 -34.3883 -34.3881 -34.3881
-18.6325 -18.6325 -18.5669 -18.5669 -18.2964 -18.2964 -18.2587 -18.2587
-18.2275 -18.2275 -18.2007 -18.2007 -18.1382 -18.1382 -18.0979 -18.0979
-18.0582 -18.0582 -18.0384 -18.0384 -18.0212 -18.0212 -17.9950 -17.9950
-15.4447 -15.4447 -15.4371 -15.4371 -15.1035 -15.1035 -15.0964 -15.0964
-15.0626 -15.0626 -15.0582 -15.0582 -1.6036 -1.6036 -1.5264 -1.5264
-1.3223 -1.3223 -1.2399 -1.2399 -1.2117 -1.2117 -1.1447 -1.1447
-0.9433 -0.9433 -0.9005 -0.9005 -0.8364 -0.8364 -0.7148 -0.7148
-0.5272 -0.5272 -0.4856 -0.4856 -0.4266 -0.4266 -0.3463 -0.3463
-0.2617 -0.2617 -0.1864 -0.1864 -0.1446 -0.1446 -0.1112 -0.1112
0.3936 0.3936 0.4653 0.4653 0.6465 0.6465 0.7056 0.7056
0.7872 0.7872 0.8130 0.8130 0.8865 0.8865 0.9456 0.9456
0.9866 0.9866 1.0271 1.0271 1.1871 1.1871 1.2024 1.2024
1.3545 1.3545 1.3825 1.3825 1.4742 1.4742 1.5163 1.5163
1.5418 1.5418 1.5602 1.5602 3.9244 3.9244 3.9381 3.9381
4.0078 4.0078 4.0241 4.0241 4.1125 4.1125 4.1235 4.1235
5.5532 5.5532 5.5814 5.5814 5.6020 5.6020 5.6251 5.6251
10.9378 10.9378 11.0242 11.0242 11.0530 11.0530 11.0648 11.0648
11.0785 11.0785 11.1742 11.1742 11.7534 11.7534 12.0585 12.0585
12.3937 12.3937 12.4433 12.4433
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 26279 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0327 -39.0327 -39.0326 -39.0326 -34.3885 -34.3885 -34.3882 -34.3882
-18.6709 -18.6709 -18.6479 -18.6479 -18.2309 -18.2309 -18.2179 -18.2179
-18.2055 -18.2055 -18.1953 -18.1953 -18.1349 -18.1349 -18.0827 -18.0827
-18.0521 -18.0521 -18.0352 -18.0352 -18.0285 -18.0285 -18.0025 -18.0025
-15.4492 -15.4492 -15.4394 -15.4394 -15.1047 -15.1047 -15.1000 -15.1000
-15.0735 -15.0735 -15.0567 -15.0567 -1.5717 -1.5717 -1.5141 -1.5141
-1.2224 -1.2224 -1.1893 -1.1893 -1.1643 -1.1643 -1.1357 -1.1357
-0.9338 -0.9338 -0.9018 -0.9018 -0.8807 -0.8807 -0.8558 -0.8558
-0.7355 -0.7355 -0.6105 -0.6105 -0.5695 -0.5695 -0.4992 -0.4992
-0.3790 -0.3790 -0.2269 -0.2269 -0.0971 -0.0971 -0.0169 -0.0169
0.5878 0.5878 0.6420 0.6420 0.7271 0.7271 0.7479 0.7479
0.8348 0.8348 0.8577 0.8577 0.8922 0.8922 0.9527 0.9527
1.0208 1.0208 1.0555 1.0555 1.1803 1.1803 1.2262 1.2262
1.2682 1.2682 1.3570 1.3570 1.5002 1.5002 1.5218 1.5218
1.5534 1.5534 1.5868 1.5868 3.9386 3.9386 3.9594 3.9594
3.9879 3.9879 4.0134 4.0134 4.0706 4.0706 4.1182 4.1182
5.5636 5.5636 5.5869 5.5869 5.6110 5.6110 5.6393 5.6393
10.3846 10.3846 11.0126 11.0126 11.0308 11.0308 11.0823 11.0823
11.0907 11.0907 11.1082 11.1082 11.1613 11.1613 12.1059 12.1059
12.2471 12.2471 12.5881 12.5881
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.1739 ( 26282 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0327 -39.0327 -39.0326 -39.0326 -34.3884 -34.3884 -34.3883 -34.3883
-18.6633 -18.6633 -18.6547 -18.6547 -18.2405 -18.2405 -18.2307 -18.2307
-18.2234 -18.2234 -18.1574 -18.1574 -18.0977 -18.0977 -18.0946 -18.0946
-18.0751 -18.0751 -18.0387 -18.0387 -18.0306 -18.0306 -17.9975 -17.9975
-15.4479 -15.4479 -15.4408 -15.4408 -15.1057 -15.1057 -15.1003 -15.1003
-15.0684 -15.0684 -15.0604 -15.0604 -1.5621 -1.5621 -1.5421 -1.5421
-1.2514 -1.2514 -1.1828 -1.1828 -1.1196 -1.1196 -1.0973 -1.0973
-0.9625 -0.9625 -0.9177 -0.9177 -0.8731 -0.8731 -0.7819 -0.7819
-0.7572 -0.7572 -0.6323 -0.6323 -0.6187 -0.6187 -0.4731 -0.4731
-0.3266 -0.3266 -0.3149 -0.3149 -0.1058 -0.1058 -0.0168 -0.0168
0.5544 0.5544 0.5958 0.5958 0.7506 0.7506 0.7958 0.7958
0.8269 0.8269 0.8677 0.8677 0.9344 0.9344 0.9674 0.9674
1.0560 1.0560 1.0787 1.0787 1.2009 1.2009 1.2115 1.2115
1.2754 1.2754 1.3771 1.3771 1.4370 1.4370 1.4761 1.4761
1.5493 1.5493 1.5870 1.5870 3.9382 3.9382 3.9605 3.9605
3.9873 3.9873 4.0095 4.0095 4.0854 4.0854 4.1090 4.1090
5.5385 5.5385 5.6027 5.6027 5.6050 5.6050 5.6515 5.6515
10.6190 10.6190 11.0201 11.0201 11.0392 11.0392 11.0620 11.0620
11.0673 11.0673 11.1166 11.1166 11.1580 11.1580 11.3796 11.3796
12.5234 12.5234 12.5330 12.5330
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0000 ( 26255 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3883 -34.3883 -34.3881 -34.3881
-18.6443 -18.6443 -18.5791 -18.5791 -18.2754 -18.2754 -18.2391 -18.2391
-18.2153 -18.2153 -18.2044 -18.2044 -18.1563 -18.1563 -18.1187 -18.1187
-18.0661 -18.0661 -18.0265 -18.0265 -18.0109 -18.0109 -17.9909 -17.9909
-15.4468 -15.4468 -15.4362 -15.4362 -15.1061 -15.1061 -15.0946 -15.0946
-15.0638 -15.0638 -15.0585 -15.0585 -1.5889 -1.5889 -1.5113 -1.5113
-1.3188 -1.3188 -1.2480 -1.2480 -1.1831 -1.1831 -1.1310 -1.1310
-0.9170 -0.9170 -0.8637 -0.8637 -0.8200 -0.8200 -0.7440 -0.7440
-0.6354 -0.6354 -0.5999 -0.5999 -0.5247 -0.5247 -0.3856 -0.3856
-0.2553 -0.2553 -0.1712 -0.1712 -0.1269 -0.1269 -0.1157 -0.1157
0.5132 0.5132 0.6156 0.6156 0.6787 0.6787 0.7479 0.7479
0.8160 0.8160 0.8397 0.8397 0.8876 0.8876 0.9144 0.9144
0.9264 0.9264 1.0321 1.0321 1.1082 1.1082 1.1412 1.1412
1.3668 1.3668 1.4091 1.4091 1.4838 1.4838 1.4945 1.4945
1.5180 1.5180 1.5934 1.5934 3.9412 3.9412 3.9576 3.9576
3.9989 3.9989 4.0175 4.0175 4.0974 4.0974 4.1206 4.1206
5.5375 5.5375 5.5756 5.5756 5.6196 5.6196 5.6389 5.6389
10.9214 10.9214 10.9969 10.9969 11.0232 11.0232 11.0722 11.0722
11.0838 11.0838 11.2251 11.2251 11.3034 11.3034 12.1412 12.1412
12.5008 12.5008 12.5087 12.5087
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1739 ( 26278 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3883 -34.3883 -34.3882 -34.3882
-18.6312 -18.6312 -18.5932 -18.5932 -18.2770 -18.2770 -18.2536 -18.2536
-18.2427 -18.2427 -18.1701 -18.1701 -18.1420 -18.1420 -18.0946 -18.0946
-18.0600 -18.0600 -18.0540 -18.0540 -18.0180 -18.0180 -17.9908 -17.9908
-15.4491 -15.4491 -15.4337 -15.4337 -15.1083 -15.1083 -15.0921 -15.0921
-15.0656 -15.0656 -15.0573 -15.0573 -1.5775 -1.5775 -1.5444 -1.5444
-1.2910 -1.2910 -1.2229 -1.2229 -1.2129 -1.2129 -1.1176 -1.1176
-0.9638 -0.9638 -0.8668 -0.8668 -0.8037 -0.8037 -0.7324 -0.7324
-0.6455 -0.6455 -0.5400 -0.5400 -0.4826 -0.4826 -0.4376 -0.4376
-0.2533 -0.2533 -0.2085 -0.2085 -0.1358 -0.1358 -0.1189 -0.1189
0.5637 0.5637 0.5827 0.5827 0.7029 0.7029 0.7341 0.7341
0.7649 0.7649 0.8134 0.8134 0.8650 0.8650 0.9353 0.9353
0.9911 0.9911 1.0346 1.0346 1.0980 1.0980 1.1600 1.1600
1.3848 1.3848 1.4111 1.4111 1.4589 1.4589 1.4807 1.4807
1.5406 1.5406 1.5811 1.5811 3.9429 3.9429 3.9506 3.9506
3.9976 3.9976 4.0195 4.0195 4.1034 4.1034 4.1173 4.1173
5.5231 5.5231 5.5972 5.5972 5.6183 5.6183 5.6322 5.6322
10.9547 10.9547 11.0289 11.0289 11.0472 11.0472 11.0649 11.0649
11.0966 11.0966 11.1491 11.1491 11.5584 11.5584 11.7381 11.7381
12.3537 12.3537 12.5534 12.5534
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.5774-0.0000 ( 26234 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3883 -34.3883 -34.3880 -34.3880
-18.6409 -18.6409 -18.5184 -18.5184 -18.3150 -18.3150 -18.2537 -18.2537
-18.2141 -18.2141 -18.2013 -18.2013 -18.1937 -18.1937 -18.1114 -18.1114
-18.0824 -18.0824 -18.0153 -18.0153 -18.0006 -18.0006 -17.9903 -17.9903
-15.4485 -15.4485 -15.4322 -15.4322 -15.1076 -15.1076 -15.0914 -15.0914
-15.0645 -15.0645 -15.0541 -15.0541 -1.6114 -1.6114 -1.4885 -1.4885
-1.3811 -1.3811 -1.2654 -1.2654 -1.1858 -1.1858 -1.1273 -1.1273
-0.9363 -0.9363 -0.8451 -0.8451 -0.7714 -0.7714 -0.6533 -0.6533
-0.5531 -0.5531 -0.4838 -0.4838 -0.4289 -0.4289 -0.3770 -0.3770
-0.2953 -0.2953 -0.2757 -0.2757 -0.1955 -0.1955 -0.0825 -0.0825
0.4227 0.4227 0.4697 0.4697 0.6823 0.6823 0.7325 0.7325
0.7887 0.7887 0.7997 0.7997 0.8739 0.8739 0.9538 0.9538
0.9626 0.9626 1.0957 1.0957 1.1033 1.1033 1.1142 1.1142
1.4017 1.4017 1.4296 1.4296 1.4637 1.4637 1.4843 1.4843
1.5321 1.5321 1.5757 1.5757 3.9323 3.9323 3.9557 3.9557
4.0035 4.0035 4.0268 4.0268 4.1129 4.1129 4.1162 4.1162
5.5358 5.5358 5.5457 5.5457 5.6318 5.6318 5.6509 5.6509
10.9149 10.9149 11.0079 11.0079 11.0313 11.0313 11.0652 11.0652
11.0860 11.0860 11.2478 11.2478 11.9782 11.9782 12.2250 12.2250
12.2744 12.2744 12.4478 12.4478
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.5774 0.1739 ( 26245 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3882 -34.3882 -34.3881 -34.3881
-18.6187 -18.6187 -18.5543 -18.5543 -18.2822 -18.2822 -18.2714 -18.2714
-18.2572 -18.2572 -18.1860 -18.1860 -18.1533 -18.1533 -18.1137 -18.1137
-18.0500 -18.0500 -18.0484 -18.0484 -18.0170 -18.0170 -17.9850 -17.9850
-15.4501 -15.4501 -15.4299 -15.4299 -15.1089 -15.1089 -15.0886 -15.0886
-15.0672 -15.0672 -15.0535 -15.0535 -1.5782 -1.5782 -1.5336 -1.5336
-1.3305 -1.3305 -1.2681 -1.2681 -1.2197 -1.2197 -1.1215 -1.1215
-0.9781 -0.9781 -0.8852 -0.8852 -0.7961 -0.7961 -0.5965 -0.5965
-0.4828 -0.4828 -0.4666 -0.4666 -0.4029 -0.4029 -0.3735 -0.3735
-0.3169 -0.3169 -0.2882 -0.2882 -0.1801 -0.1801 -0.1374 -0.1374
0.4220 0.4220 0.4912 0.4912 0.6880 0.6880 0.7266 0.7266
0.7720 0.7720 0.7914 0.7914 0.9007 0.9007 0.9612 0.9612
0.9956 0.9956 1.0069 1.0069 1.0645 1.0645 1.1415 1.1415
1.3873 1.3873 1.4354 1.4354 1.4876 1.4876 1.5127 1.5127
1.5417 1.5417 1.5588 1.5588 3.9423 3.9423 3.9453 3.9453
4.0052 4.0052 4.0226 4.0226 4.1097 4.1097 4.1198 4.1198
5.5406 5.5406 5.5674 5.5674 5.6142 5.6142 5.6435 5.6435
10.9544 10.9544 11.0238 11.0238 11.0436 11.0436 11.0751 11.0751
11.0913 11.0913 11.1634 11.1634 11.9883 11.9883 12.1431 12.1431
12.3703 12.3703 12.6005 12.6005
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4949-0.0000 ( 26242 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3883 -34.3883 -34.3880 -34.3880
-18.6066 -18.6066 -18.5587 -18.5587 -18.2949 -18.2949 -18.2481 -18.2481
-18.2308 -18.2308 -18.2169 -18.2169 -18.1728 -18.1728 -18.1175 -18.1175
-18.0737 -18.0737 -18.0144 -18.0144 -18.0061 -18.0061 -17.9994 -17.9994
-15.4479 -15.4479 -15.4313 -15.4313 -15.1070 -15.1070 -15.0895 -15.0895
-15.0652 -15.0652 -15.0552 -15.0552 -1.5595 -1.5595 -1.5266 -1.5266
-1.3725 -1.3725 -1.2576 -1.2576 -1.2562 -1.2562 -1.0896 -1.0896
-0.8297 -0.8297 -0.7884 -0.7884 -0.6920 -0.6920 -0.6647 -0.6647
-0.6270 -0.6270 -0.5868 -0.5868 -0.5262 -0.5262 -0.3640 -0.3640
-0.3159 -0.3159 -0.2743 -0.2743 -0.1687 -0.1687 -0.1579 -0.1579
0.4726 0.4726 0.5953 0.5953 0.6718 0.6718 0.6977 0.6977
0.7827 0.7827 0.8854 0.8854 0.9075 0.9075 0.9362 0.9362
0.9610 0.9610 1.0203 1.0203 1.0506 1.0506 1.0685 1.0685
1.4289 1.4289 1.4358 1.4358 1.4776 1.4776 1.4902 1.4902
1.5270 1.5270 1.5719 1.5719 3.9548 3.9548 3.9673 3.9673
4.0003 4.0003 4.0117 4.0117 4.1063 4.1063 4.1150 4.1150
5.5335 5.5335 5.5515 5.5515 5.6217 5.6217 5.6640 5.6640
10.9734 10.9734 10.9829 10.9829 11.0140 11.0140 11.0731 11.0731
11.0826 11.0826 11.2509 11.2509 11.9909 11.9909 12.1409 12.1409
12.3596 12.3596 12.4565 12.4565
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4949 0.1739 ( 26240 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3882 -34.3882 -34.3881 -34.3881
-18.5984 -18.5984 -18.5687 -18.5687 -18.2762 -18.2762 -18.2666 -18.2666
-18.2316 -18.2316 -18.2068 -18.2068 -18.1663 -18.1663 -18.1485 -18.1485
-18.0567 -18.0567 -18.0228 -18.0228 -18.0000 -18.0000 -17.9971 -17.9971
-15.4532 -15.4532 -15.4260 -15.4260 -15.1122 -15.1122 -15.0841 -15.0841
-15.0692 -15.0692 -15.0516 -15.0516 -1.5509 -1.5509 -1.5383 -1.5383
-1.3177 -1.3177 -1.2526 -1.2526 -1.2392 -1.2392 -1.2058 -1.2058
-0.7988 -0.7988 -0.7875 -0.7875 -0.7633 -0.7633 -0.7210 -0.7210
-0.5992 -0.5992 -0.4869 -0.4869 -0.4551 -0.4551 -0.3693 -0.3693
-0.3228 -0.3228 -0.2780 -0.2780 -0.1876 -0.1876 -0.1720 -0.1720
0.5220 0.5220 0.6004 0.6004 0.6892 0.6892 0.7222 0.7222
0.7704 0.7704 0.8267 0.8267 0.8470 0.8470 0.9598 0.9598
0.9749 0.9749 1.0047 1.0047 1.0191 1.0191 1.0446 1.0446
1.4084 1.4084 1.4757 1.4757 1.4952 1.4952 1.5089 1.5089
1.5250 1.5250 1.5735 1.5735 3.9587 3.9587 3.9650 3.9650
4.0018 4.0018 4.0114 4.0114 4.1057 4.1057 4.1129 4.1129
5.5258 5.5258 5.5660 5.5660 5.6205 5.6205 5.6616 5.6616
10.9880 10.9880 10.9980 10.9980 11.0634 11.0634 11.0757 11.0757
11.0900 11.0900 11.1570 11.1570 11.9367 11.9367 12.0691 12.0691
12.4552 12.4552 12.6749 12.6749
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k =-0.1429-0.2474 0.1739 ( 26282 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0327 -39.0327 -39.0326 -39.0326 -34.3884 -34.3884 -34.3883 -34.3883
-18.6669 -18.6669 -18.6522 -18.6522 -18.2325 -18.2325 -18.2167 -18.2167
-18.2051 -18.2051 -18.1698 -18.1698 -18.1512 -18.1512 -18.0972 -18.0972
-18.0736 -18.0736 -18.0420 -18.0420 -18.0007 -18.0007 -17.9962 -17.9962
-15.4499 -15.4499 -15.4393 -15.4393 -15.1084 -15.1084 -15.0993 -15.0993
-15.0684 -15.0684 -15.0583 -15.0583 -1.5679 -1.5679 -1.5304 -1.5304
-1.2214 -1.2214 -1.1948 -1.1948 -1.1506 -1.1506 -1.1451 -1.1451
-0.9193 -0.9193 -0.9006 -0.9006 -0.8809 -0.8809 -0.7978 -0.7978
-0.7286 -0.7286 -0.7143 -0.7143 -0.5148 -0.5148 -0.5020 -0.5020
-0.3805 -0.3805 -0.2274 -0.2274 -0.0666 -0.0666 -0.0591 -0.0591
0.6096 0.6096 0.6203 0.6203 0.7011 0.7011 0.7153 0.7153
0.7489 0.7489 0.8226 0.8226 0.9784 0.9784 1.0049 1.0049
1.0606 1.0606 1.0931 1.0931 1.1843 1.1843 1.2302 1.2302
1.3215 1.3215 1.3311 1.3311 1.4586 1.4586 1.5255 1.5255
1.5444 1.5444 1.5597 1.5597 3.9406 3.9406 3.9610 3.9610
3.9810 3.9810 4.0088 4.0088 4.0812 4.0812 4.1144 4.1144
5.5574 5.5574 5.6089 5.6089 5.6131 5.6131 5.6209 5.6209
10.5871 10.5871 10.9839 10.9839 11.0478 11.0478 11.0764 11.0764
11.0916 11.0916 11.1053 11.1053 11.1076 11.1076 11.5032 11.5032
12.4409 12.4409 12.5031 12.5031
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k =-0.1429-0.4124 0.1739 ( 26278 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3883 -34.3883 -34.3882 -34.3882
-18.6270 -18.6270 -18.5990 -18.5990 -18.2778 -18.2778 -18.2412 -18.2412
-18.2284 -18.2284 -18.1941 -18.1941 -18.1513 -18.1513 -18.1027 -18.1027
-18.0659 -18.0659 -18.0194 -18.0194 -18.0109 -18.0109 -18.0093 -18.0093
-15.4475 -15.4475 -15.4357 -15.4357 -15.1075 -15.1075 -15.0942 -15.0942
-15.0636 -15.0636 -15.0575 -15.0575 -1.5809 -1.5809 -1.5386 -1.5386
-1.2953 -1.2953 -1.2448 -1.2448 -1.1843 -1.1843 -1.1251 -1.1251
-0.9435 -0.9435 -0.8592 -0.8592 -0.7867 -0.7867 -0.7467 -0.7467
-0.6972 -0.6972 -0.6078 -0.6078 -0.4925 -0.4925 -0.3898 -0.3898
-0.2404 -0.2404 -0.1551 -0.1551 -0.1059 -0.1059 -0.0929 -0.0929
0.4852 0.4852 0.6108 0.6108 0.6388 0.6388 0.7431 0.7431
0.7746 0.7746 0.8123 0.8123 0.8603 0.8603 0.9267 0.9267
0.9540 0.9540 1.0539 1.0539 1.1228 1.1228 1.1794 1.1794
1.3571 1.3571 1.4253 1.4253 1.4485 1.4485 1.5281 1.5281
1.5503 1.5503 1.5650 1.5650 3.9389 3.9389 3.9517 3.9517
3.9977 3.9977 4.0145 4.0145 4.1018 4.1018 4.1244 4.1244
5.5401 5.5401 5.5793 5.5793 5.6109 5.6109 5.6423 5.6423
10.9789 10.9789 11.0253 11.0253 11.0337 11.0337 11.0648 11.0648
11.0736 11.0736 11.1786 11.1786 11.3420 11.3420 12.0421 12.0421
12.3920 12.3921 12.4452 12.4452
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k =-0.1429-0.5774 0.1739 ( 26245 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3882 -34.3882 -34.3881 -34.3881
-18.6135 -18.6135 -18.5588 -18.5588 -18.3125 -18.3125 -18.2592 -18.2592
-18.2429 -18.2429 -18.1893 -18.1893 -18.1525 -18.1525 -18.0962 -18.0962
-18.0565 -18.0565 -18.0314 -18.0314 -18.0244 -18.0244 -18.0000 -18.0000
-15.4465 -15.4465 -15.4337 -15.4337 -15.1064 -15.1064 -15.0913 -15.0913
-15.0626 -15.0626 -15.0575 -15.0575 -1.5924 -1.5924 -1.5192 -1.5192
-1.3341 -1.3341 -1.2454 -1.2454 -1.2216 -1.2216 -1.1322 -1.1322
-0.9704 -0.9704 -0.8385 -0.8385 -0.7823 -0.7823 -0.6844 -0.6844
-0.5699 -0.5699 -0.5156 -0.5156 -0.4350 -0.4350 -0.3224 -0.3224
-0.2901 -0.2901 -0.2216 -0.2216 -0.1413 -0.1413 -0.0920 -0.0920
0.4410 0.4410 0.4636 0.4636 0.6526 0.6526 0.7163 0.7163
0.7766 0.7766 0.7870 0.7870 0.8574 0.8574 0.9592 0.9592
0.9842 0.9842 1.0211 1.0211 1.0956 1.0956 1.1634 1.1634
1.3771 1.3771 1.3899 1.3899 1.4963 1.4963 1.5443 1.5443
1.5529 1.5529 1.5612 1.5612 3.9299 3.9299 3.9535 3.9535
4.0038 4.0038 4.0195 4.0195 4.1164 4.1164 4.1204 4.1204
5.5347 5.5347 5.5704 5.5704 5.6058 5.6058 5.6550 5.6550
10.9639 10.9639 11.0251 11.0251 11.0442 11.0442 11.0551 11.0551
11.0658 11.0658 11.1986 11.1986 11.9914 11.9914 12.0326 12.0326
12.4250 12.4250 12.5511 12.5511
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
k =-0.2857-0.4949 0.1739 ( 26240 PWs) bands (ev):
-87.9208 -87.9208 -87.9208 -87.9208 -53.5820 -53.5820 -53.5820 -53.5820
-51.8572 -51.8572 -51.8572 -51.8572 -51.8287 -51.8287 -51.8287 -51.8287
-39.0326 -39.0326 -39.0326 -39.0326 -34.3882 -34.3882 -34.3881 -34.3881
-18.5909 -18.5909 -18.5714 -18.5714 -18.2941 -18.2941 -18.2845 -18.2845
-18.2634 -18.2634 -18.1837 -18.1837 -18.1214 -18.1214 -18.0987 -18.0987
-18.0569 -18.0569 -18.0547 -18.0547 -18.0308 -18.0308 -17.9894 -17.9894
-15.4485 -15.4485 -15.4308 -15.4308 -15.1083 -15.1083 -15.0882 -15.0882
-15.0647 -15.0647 -15.0556 -15.0556 -1.5584 -1.5584 -1.5373 -1.5373
-1.3235 -1.3235 -1.2609 -1.2609 -1.2176 -1.2176 -1.1227 -1.1227
-0.8748 -0.8748 -0.8069 -0.8069 -0.7765 -0.7765 -0.7664 -0.7664
-0.5893 -0.5893 -0.5571 -0.5571 -0.4801 -0.4801 -0.3639 -0.3639
-0.2700 -0.2700 -0.2193 -0.2193 -0.1364 -0.1364 -0.1246 -0.1246
0.5098 0.5098 0.5719 0.5719 0.6724 0.6724 0.7243 0.7243
0.7715 0.7715 0.8141 0.8141 0.8719 0.8719 0.9099 0.9099
0.9394 0.9394 0.9796 0.9796 1.0573 1.0573 1.0785 1.0785
1.4091 1.4091 1.4375 1.4375 1.4846 1.4846 1.5465 1.5465
1.5613 1.5613 1.5710 1.5710 3.9507 3.9507 3.9652 3.9652
3.9946 3.9946 4.0139 4.0139 4.1092 4.1092 4.1205 4.1205
5.5331 5.5331 5.5544 5.5544 5.6016 5.6016 5.6840 5.6840
11.0092 11.0092 11.0259 11.0259 11.0355 11.0355 11.0419 11.0419
11.0564 11.0564 11.2074 11.2074 11.8624 11.8624 12.1197 12.1197
12.4733 12.4733 12.5866 12.5866
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 4.8388 ev
! total energy = -1328.25465253 Ry
Harris-Foulkes estimate = -1328.25465253 Ry
estimated scf accuracy < 5.4E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -914.14701869 Ry
hartree contribution = 519.31474961 Ry
xc contribution = -205.02996804 Ry
ewald contribution = -728.39241540 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 11 iterations
Writing output data file LiCaCoF6.save
init_run : 7.82s CPU 8.09s WALL ( 1 calls)
electrons : 281.50s CPU 283.85s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.34s CPU 7.45s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 249.37s CPU 251.37s WALL ( 11 calls)
sum_band : 31.00s CPU 31.28s WALL ( 11 calls)
v_of_rho : 0.08s CPU 0.10s WALL ( 12 calls)
v_h : 0.00s CPU 0.01s WALL ( 12 calls)
v_xc : 0.08s CPU 0.09s WALL ( 12 calls)
newd : 1.00s CPU 1.03s WALL ( 12 calls)
mix_rho : 0.08s CPU 0.08s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.60s CPU 0.59s WALL ( 460 calls)
cegterg : 243.49s CPU 245.30s WALL ( 220 calls)
Called by sum_band:
sum_band:bec : 1.10s CPU 1.10s WALL ( 220 calls)
addusdens : 0.60s CPU 0.61s WALL ( 11 calls)
Called by *egterg:
h_psi : 148.19s CPU 150.00s WALL ( 1091 calls)
s_psi : 9.90s CPU 9.89s WALL ( 1091 calls)
g_psi : 0.28s CPU 0.26s WALL ( 851 calls)
cdiaghg : 54.89s CPU 55.12s WALL ( 1071 calls)
cegterg:over : 13.02s CPU 13.08s WALL ( 851 calls)
cegterg:upda : 10.91s CPU 10.90s WALL ( 851 calls)
cegterg:last : 4.15s CPU 4.12s WALL ( 220 calls)
cdiaghg:chol : 2.58s CPU 2.63s WALL ( 1071 calls)
cdiaghg:inve : 2.15s CPU 2.15s WALL ( 1071 calls)
cdiaghg:para : 4.30s CPU 4.35s WALL ( 2142 calls)
Called by h_psi:
h_psi:vloc : 125.59s CPU 127.20s WALL ( 1091 calls)
h_psi:vnl : 21.74s CPU 21.87s WALL ( 1091 calls)
add_vuspsi : 10.42s CPU 10.47s WALL ( 1091 calls)
General routines
calbec : 15.59s CPU 15.66s WALL ( 1311 calls)
fft : 0.18s CPU 0.17s WALL ( 224 calls)
fftw : 143.64s CPU 145.48s WALL ( 465796 calls)
Parallel routines
fft_scatter : 77.51s CPU 78.34s WALL ( 466020 calls)
PWSCF : 5m 5.86s CPU 5m14.91s WALL
This run was terminated on: 5:50:21 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=