Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:27: 0
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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 29 29 8 3283 3283 492
Max 30 30 9 3310 3310 515
Sum 1075 1075 313 118861 118861 18111
bravais-lattice index = 14
lattice parameter (alat) = 7.0298 a.u.
unit-cell volume = 1232.5314 (a.u.)^3
number of atoms/cell = 9
number of atomic types = 3
number of electrons = 86.00
number of Kohn-Sham states= 104
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 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)= 7.029781 celldm(2)= 1.000000 celldm(3)= 4.096774
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 4.096774 )
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 0.244094 )
PseudoPot. # 1 for S read from file:
/users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Mn read from file:
/users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF
MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc
Pseudo is Norm-conserving, Zval = 15.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1464 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. # 3 for Ga read from file:
/users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: a45069c11dc40ba088a6a50723da268c
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1205 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
Mn 15.00 54.93800 Mn( 1.00)
Ga 13.00 69.72300 Ga( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 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 [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 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 [0,1,0]
cryst. s(11) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_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 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -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 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152
k( 2) = ( 0.0000000 0.0000000 0.0813648), wk = 0.0082305
k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914
k( 4) = ( 0.0000000 0.1283001 0.0813648), wk = 0.0246914
k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914
k( 6) = ( 0.0000000 0.2566001 0.0813648), wk = 0.0246914
k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914
k( 8) = ( 0.0000000 0.3849002 0.0813648), wk = 0.0246914
k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914
k( 10) = ( 0.0000000 0.5132002 0.0813648), wk = 0.0246914
k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914
k( 12) = ( 0.1111111 0.1924501 0.0813648), wk = 0.0493827
k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827
k( 14) = ( 0.1111111 0.3207501 0.0813648), wk = 0.0493827
k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827
k( 16) = ( 0.1111111 0.4490502 0.0813648), wk = 0.0493827
k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914
k( 18) = ( 0.1111111 0.5773503 0.0813648), wk = 0.0493827
k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914
k( 20) = ( 0.2222222 0.3849002 0.0813648), wk = 0.0493827
k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827
k( 22) = ( 0.2222222 0.5132002 0.0813648), wk = 0.0493827
k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305
k( 24) = ( 0.3333333 0.5773503 0.0813648), wk = 0.0164609
k( 25) = ( 0.0000000 0.1283001 -0.0813648), wk = 0.0246914
k( 26) = ( 0.0000000 0.2566001 -0.0813648), wk = 0.0246914
k( 27) = ( 0.0000000 0.3849002 -0.0813648), wk = 0.0246914
k( 28) = ( 0.0000000 0.5132002 -0.0813648), wk = 0.0246914
k( 29) = ( -0.1111111 0.3207501 -0.0813648), wk = 0.0493827
k( 30) = ( -0.1111111 0.4490502 -0.0813648), wk = 0.0493827
k( 31) = ( -0.2222222 0.5132002 -0.0813648), wk = 0.0493827
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305
k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914
k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914
k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914
k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914
k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914
k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914
k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914
k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914
k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914
k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827
k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827
k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827
k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827
k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827
k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914
k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827
k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914
k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827
k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827
k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827
k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305
k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609
k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914
k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914
k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914
k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914
k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827
k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827
k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827
Dense grid: 118861 G-vectors FFT dimensions: ( 45, 45, 180)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.37 Mb ( 866, 104)
NL pseudopotentials 2.02 Mb ( 433, 306)
Each V/rho on FFT grid 0.15 Mb ( 10125)
Each G-vector array 0.03 Mb ( 3310)
G-vector shells 0.01 Mb ( 1551)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.50 Mb ( 866, 416)
Each subspace H/S matrix 0.17 Mb ( 104, 104)
Each <psi_i|beta_j> matrix 0.97 Mb ( 306, 2, 104)
Arrays for rho mixing 1.24 Mb ( 10125, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 85.99337, renormalised to 86.00000
Starting wfc are 116 randomized atomic wfcs
total cpu time spent up to now is 8.3 secs
per-process dynamical memory: 79.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.76E-04, avg # of iterations = 1.1
total cpu time spent up to now is 43.5 secs
total energy = -856.11975101 Ry
Harris-Foulkes estimate = -856.71803074 Ry
estimated scf accuracy < 0.83602860 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.72E-04, avg # of iterations = 3.5
total cpu time spent up to now is 67.6 secs
total energy = -855.19619905 Ry
Harris-Foulkes estimate = -857.32835000 Ry
estimated scf accuracy < 8.00957607 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.72E-04, avg # of iterations = 4.0
total cpu time spent up to now is 91.1 secs
total energy = -856.24764901 Ry
Harris-Foulkes estimate = -856.68741201 Ry
estimated scf accuracy < 1.98635764 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.72E-04, avg # of iterations = 3.5
total cpu time spent up to now is 110.6 secs
total energy = -855.92592126 Ry
Harris-Foulkes estimate = -856.81301352 Ry
estimated scf accuracy < 14.68344709 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.72E-04, avg # of iterations = 2.5
total cpu time spent up to now is 127.6 secs
total energy = -856.51773553 Ry
Harris-Foulkes estimate = -856.54761814 Ry
estimated scf accuracy < 0.26146672 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.04E-04, avg # of iterations = 1.9
total cpu time spent up to now is 143.1 secs
total energy = -856.52159093 Ry
Harris-Foulkes estimate = -856.53223192 Ry
estimated scf accuracy < 0.14741384 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.71E-04, avg # of iterations = 1.0
total cpu time spent up to now is 157.8 secs
total energy = -856.51810319 Ry
Harris-Foulkes estimate = -856.52525443 Ry
estimated scf accuracy < 0.11764104 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-04, avg # of iterations = 1.1
total cpu time spent up to now is 172.5 secs
total energy = -856.51580924 Ry
Harris-Foulkes estimate = -856.51960825 Ry
estimated scf accuracy < 0.05290873 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.15E-05, avg # of iterations = 2.2
total cpu time spent up to now is 188.1 secs
total energy = -856.51577015 Ry
Harris-Foulkes estimate = -856.51675297 Ry
estimated scf accuracy < 0.01567621 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.82E-05, avg # of iterations = 3.0
total cpu time spent up to now is 204.4 secs
total energy = -856.51550901 Ry
Harris-Foulkes estimate = -856.51606747 Ry
estimated scf accuracy < 0.00410657 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.78E-06, avg # of iterations = 3.5
total cpu time spent up to now is 221.6 secs
total energy = -856.51586334 Ry
Harris-Foulkes estimate = -856.51588931 Ry
estimated scf accuracy < 0.00036118 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.20E-07, avg # of iterations = 2.5
total cpu time spent up to now is 237.7 secs
total energy = -856.51587369 Ry
Harris-Foulkes estimate = -856.51588268 Ry
estimated scf accuracy < 0.00006084 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.07E-08, avg # of iterations = 1.9
total cpu time spent up to now is 253.1 secs
total energy = -856.51587890 Ry
Harris-Foulkes estimate = -856.51587996 Ry
estimated scf accuracy < 0.00000628 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.30E-09, avg # of iterations = 2.5
total cpu time spent up to now is 269.6 secs
total energy = -856.51587971 Ry
Harris-Foulkes estimate = -856.51587981 Ry
estimated scf accuracy < 0.00000098 Ry
iteration # 15 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-09, avg # of iterations = 1.8
total cpu time spent up to now is 284.9 secs
total energy = -856.51587977 Ry
Harris-Foulkes estimate = -856.51587978 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 16 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.84E-11, avg # of iterations = 3.4
total cpu time spent up to now is 306.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 14823 PWs) bands (ev):
-70.5247 -70.5247 -70.5231 -70.5231 -40.3093 -40.3093 -40.3036 -40.3036
-39.1332 -39.1332 -39.1241 -39.1241 -39.0774 -39.0774 -39.0746 -39.0746
-8.5062 -8.5062 -8.5055 -8.5055 -8.4736 -8.4736 -8.4735 -8.4735
-8.0809 -8.0809 -8.0793 -8.0793 -8.0109 -8.0109 -8.0107 -8.0107
-7.9764 -7.9764 -7.9762 -7.9762 -7.2379 -7.2379 -7.0289 -7.0289
-6.3947 -6.3947 -5.4757 -5.4757 -5.1442 -5.1442 0.9570 0.9570
1.0617 1.0617 3.3016 3.3016 3.9958 3.9958 4.0236 4.0236
4.0422 4.0422 4.7524 4.7524 4.8198 4.8198 4.8943 4.8943
4.9650 4.9650 5.4676 5.4676 5.4954 5.4954 5.7940 5.7940
6.3411 6.3411 6.4084 6.4084 7.0763 7.0763 7.0932 7.0932
7.2024 7.2024 7.7364 7.7364 7.7450 7.7450 7.9402 7.9402
7.9651 7.9651 8.3490 8.3490 8.3509 8.3509 8.4762 8.4762
9.8304 9.8304 9.8314 9.8314 10.9507 10.9507 11.7124 11.7124
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 0.9952 0.9952
0.9707 0.9707 0.0000 0.0000 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 0.0814 ( 14836 PWs) bands (ev):
-70.5249 -70.5249 -70.5236 -70.5236 -40.3093 -40.3093 -40.3036 -40.3036
-39.1332 -39.1332 -39.1241 -39.1241 -39.0774 -39.0774 -39.0747 -39.0747
-8.5060 -8.5060 -8.5056 -8.5056 -8.4736 -8.4736 -8.4735 -8.4735
-8.0805 -8.0805 -8.0796 -8.0796 -8.0109 -8.0109 -8.0108 -8.0108
-7.9764 -7.9764 -7.9762 -7.9762 -7.2309 -7.2309 -7.0422 -7.0422
-6.3797 -6.3797 -5.5038 -5.5038 -5.1237 -5.1237 0.7414 0.7414
1.3841 1.3841 2.9205 2.9205 3.9946 3.9946 4.0227 4.0227
4.5700 4.5700 4.7691 4.7691 4.8363 4.8363 4.8744 4.8744
4.9432 4.9432 5.4301 5.4301 5.4758 5.4758 5.5024 5.5024
6.3377 6.3377 6.4064 6.4064 7.0769 7.0769 7.0894 7.0894
7.3068 7.3068 7.7380 7.7380 7.7477 7.7477 7.8782 7.8782
8.1099 8.1099 8.3474 8.3474 8.3489 8.3489 8.4189 8.4189
9.8312 9.8312 9.8319 9.8319 10.8297 10.8297 11.5744 11.5744
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 0.9999 0.9999
0.0008 0.0008 0.0000 0.0000 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 0.1283-0.0000 ( 14855 PWs) bands (ev):
-70.5253 -70.5253 -70.5243 -70.5243 -40.3094 -40.3094 -40.3041 -40.3041
-39.1331 -39.1331 -39.1245 -39.1245 -39.0779 -39.0779 -39.0754 -39.0754
-8.5301 -8.5301 -8.4951 -8.4951 -8.4744 -8.4744 -8.4725 -8.4725
-8.1205 -8.1205 -8.0598 -8.0598 -8.0188 -8.0188 -8.0050 -8.0050
-7.9836 -7.9836 -7.9813 -7.9813 -7.0954 -7.0954 -6.8950 -6.8950
-6.3035 -6.3035 -5.4147 -5.4147 -5.1134 -5.1134 1.0099 1.0099
1.0975 1.0975 3.1643 3.1643 3.6609 3.6609 3.9871 3.9871
4.0081 4.0081 4.2178 4.2178 4.4267 4.4267 4.6187 4.6187
4.7752 4.7752 5.2100 5.2100 5.4550 5.4550 5.6793 5.6793
5.7859 5.7859 6.0775 6.0775 7.1142 7.1142 7.3375 7.3375
7.4187 7.4187 7.7244 7.7244 7.7787 7.7787 8.1015 8.1015
8.2162 8.2162 8.3313 8.3313 8.5696 8.5696 8.9822 8.9822
9.4014 9.4014 9.7562 9.7562 11.2064 11.2064 11.3941 11.3941
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 0.0015 0.0015
0.0000 0.0000 0.0000 0.0000 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 0.1283 0.0814 ( 14853 PWs) bands (ev):
-70.5252 -70.5252 -70.5243 -70.5243 -40.3094 -40.3094 -40.3041 -40.3041
-39.1331 -39.1331 -39.1245 -39.1245 -39.0779 -39.0779 -39.0754 -39.0754
-8.5301 -8.5301 -8.4951 -8.4951 -8.4744 -8.4744 -8.4725 -8.4725
-8.1205 -8.1205 -8.0598 -8.0598 -8.0188 -8.0188 -8.0050 -8.0050
-7.9836 -7.9836 -7.9813 -7.9813 -7.0887 -7.0887 -6.9082 -6.9082
-6.2887 -6.2887 -5.4420 -5.4420 -5.0936 -5.0936 0.8230 0.8230
1.3574 1.3574 2.9288 2.9288 3.7082 3.7082 4.0049 4.0049
4.0545 4.0545 4.2365 4.2365 4.6237 4.6237 4.6485 4.6485
4.7584 4.7584 5.0388 5.0388 5.4619 5.4619 5.6622 5.6622
5.7662 5.7662 6.0741 6.0741 7.1146 7.1146 7.3401 7.3401
7.4690 7.4690 7.7161 7.7161 7.7794 7.7794 8.0888 8.0888
8.1487 8.1487 8.3316 8.3316 8.7045 8.7045 8.9213 8.9213
9.4044 9.4044 9.7583 9.7583 11.1685 11.1685 11.3255 11.3255
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 0.0037 0.0037
0.0000 0.0000 0.0000 0.0000 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 0.2566-0.0000 ( 14839 PWs) bands (ev):
-70.5248 -70.5248 -70.5236 -70.5236 -40.3096 -40.3096 -40.3052 -40.3052
-39.1327 -39.1327 -39.1256 -39.1256 -39.0790 -39.0790 -39.0769 -39.0769
-8.5559 -8.5559 -8.5070 -8.5070 -8.4769 -8.4769 -8.4704 -8.4704
-8.1473 -8.1473 -8.0707 -8.0707 -8.0215 -8.0215 -8.0049 -8.0049
-7.9898 -7.9898 -7.9832 -7.9832 -6.7227 -6.7227 -6.5406 -6.5406
-6.0550 -6.0550 -5.2579 -5.2579 -5.0403 -5.0403 0.9789 0.9789
1.0737 1.0737 2.6796 2.6796 2.8449 2.8449 3.1882 3.1882
3.5418 3.5418 3.9881 3.9881 4.2423 4.2423 4.3983 4.3983
4.4211 4.4211 4.7082 4.7082 4.9723 4.9723 5.3570 5.3570
5.3855 5.3855 5.6808 5.6808 6.9394 6.9394 7.5337 7.5337
7.6326 7.6326 7.7988 7.7988 8.0018 8.0018 8.0708 8.0708
8.2464 8.2464 8.3928 8.3928 8.8753 8.8753 9.1666 9.1666
9.3102 9.3102 9.6559 9.6559 10.6947 10.6947 11.0631 11.0631
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 0.6911 0.6911 0.0138 0.0138
0.0000 0.0000 0.0000 0.0000 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 0.2566 0.0814 ( 14840 PWs) bands (ev):
-70.5248 -70.5248 -70.5238 -70.5238 -40.3096 -40.3096 -40.3052 -40.3052
-39.1327 -39.1327 -39.1256 -39.1256 -39.0790 -39.0790 -39.0769 -39.0769
-8.5559 -8.5559 -8.5070 -8.5070 -8.4768 -8.4768 -8.4704 -8.4704
-8.1473 -8.1473 -8.0707 -8.0707 -8.0215 -8.0215 -8.0049 -8.0049
-7.9898 -7.9898 -7.9832 -7.9832 -6.7163 -6.7163 -6.5535 -6.5535
-6.0413 -6.0413 -5.2822 -5.2822 -5.0228 -5.0228 0.9349 0.9349
1.1175 1.1175 2.7288 2.7288 2.8670 2.8670 3.0393 3.0393
3.6916 3.6916 3.9848 3.9848 4.2577 4.2577 4.3785 4.3785
4.4057 4.4057 4.4881 4.4881 5.1403 5.1403 5.3712 5.3712
5.3990 5.3990 5.6734 5.6734 6.9320 6.9320 7.5340 7.5340
7.6190 7.6190 7.8089 7.8089 8.0025 8.0025 8.0605 8.0605
8.2492 8.2492 8.4009 8.4009 8.8521 8.8521 9.1633 9.1633
9.3228 9.3228 9.6530 9.6530 10.7601 10.7601 10.9881 10.9881
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 0.6804 0.6804 0.0290 0.0290
0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 14865 PWs) bands (ev):
-70.5254 -70.5254 -70.5245 -70.5245 -40.3098 -40.3098 -40.3066 -40.3066
-39.1321 -39.1321 -39.1270 -39.1270 -39.0803 -39.0803 -39.0788 -39.0788
-8.5737 -8.5737 -8.5379 -8.5379 -8.4749 -8.4749 -8.4693 -8.4693
-8.1473 -8.1473 -8.0940 -8.0940 -8.0194 -8.0194 -8.0099 -8.0099
-7.9864 -7.9864 -7.9790 -7.9790 -6.2299 -6.2299 -6.0776 -6.0776
-5.7319 -5.7319 -5.0849 -5.0849 -4.9783 -4.9783 0.4166 0.4166
0.5690 0.5690 2.1304 2.1304 2.5311 2.5311 2.7908 2.7908
3.1897 3.1897 3.8836 3.8836 3.9095 3.9095 3.9451 3.9451
4.0772 4.0772 4.4654 4.4654 4.7548 4.7548 4.9241 4.9241
5.2729 5.2729 5.4184 5.4184 6.7106 6.7106 7.6453 7.6453
7.6819 7.6819 7.9178 7.9178 7.9952 7.9952 8.0420 8.0420
8.2824 8.2824 8.4888 8.4888 8.5528 8.5528 9.0105 9.0105
9.3675 9.3675 9.6194 9.6194 10.2026 10.2026 10.7055 10.7055
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9991 0.9991 0.7846 0.7846 0.1045 0.1045
0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0814 ( 14880 PWs) bands (ev):
-70.5256 -70.5256 -70.5253 -70.5253 -40.3098 -40.3098 -40.3066 -40.3066
-39.1322 -39.1322 -39.1270 -39.1270 -39.0803 -39.0803 -39.0788 -39.0788
-8.5737 -8.5737 -8.5379 -8.5379 -8.4749 -8.4749 -8.4693 -8.4693
-8.1474 -8.1474 -8.0940 -8.0940 -8.0194 -8.0194 -8.0099 -8.0099
-7.9864 -7.9864 -7.9790 -7.9790 -6.2252 -6.2252 -6.0875 -6.0875
-5.7228 -5.7228 -5.1010 -5.1010 -4.9662 -4.9662 0.4154 0.4154
0.5718 0.5718 2.1610 2.1610 2.4722 2.4722 2.7113 2.7113
3.3858 3.3858 3.8690 3.8690 3.9158 3.9158 3.9790 3.9790
4.0575 4.0575 4.2658 4.2658 4.8316 4.8316 4.9434 4.9434
5.2827 5.2827 5.4091 5.4091 6.7183 6.7183 7.6453 7.6453
7.6886 7.6886 7.9125 7.9125 7.9825 7.9825 8.0368 8.0368
8.2788 8.2788 8.4410 8.4410 8.5825 8.5825 9.1016 9.1016
9.2960 9.2960 9.6227 9.6227 10.3337 10.3337 10.5354 10.5354
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9994 0.9994 0.9027 0.9027 0.1461 0.1461
0.0000 0.0000 0.0000 0.0000 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 0.5132-0.0000 ( 14884 PWs) bands (ev):
-70.5266 -70.5266 -70.5244 -70.5244 -40.3097 -40.3097 -40.3077 -40.3077
-39.1315 -39.1315 -39.1283 -39.1283 -39.0811 -39.0811 -39.0800 -39.0800
-8.5781 -8.5781 -8.5654 -8.5654 -8.4721 -8.4721 -8.4699 -8.4699
-8.1335 -8.1335 -8.1152 -8.1152 -8.0174 -8.0174 -8.0144 -8.0144
-7.9800 -7.9800 -7.9768 -7.9768 -5.8123 -5.8123 -5.7078 -5.7078
-5.4807 -5.4807 -5.0030 -5.0030 -4.9766 -4.9766 -0.1594 -0.1594
-0.0497 -0.0497 1.7096 1.7096 2.5178 2.5178 2.9445 2.9445
3.1396 3.1396 3.5302 3.5302 3.6767 3.6767 3.8488 3.8488
3.9320 3.9320 4.3173 4.3173 4.5309 4.5309 4.7683 4.7683
5.2105 5.2105 5.2898 5.2898 6.5482 6.5482 7.7328 7.7328
7.7662 7.7662 7.8914 7.8914 7.9521 7.9521 8.0067 8.0067
8.1984 8.1984 8.3631 8.3631 8.5070 8.5070 8.9687 8.9687
9.5042 9.5042 9.6308 9.6308 9.8492 9.8492 10.2499 10.2499
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.9885 0.9885 0.6089 0.6089
0.0000 0.0000 0.0000 0.0000 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 0.5132 0.0814 ( 14886 PWs) bands (ev):
-70.5262 -70.5262 -70.5248 -70.5248 -40.3097 -40.3097 -40.3077 -40.3077
-39.1315 -39.1315 -39.1283 -39.1283 -39.0811 -39.0811 -39.0800 -39.0800
-8.5781 -8.5781 -8.5654 -8.5654 -8.4721 -8.4721 -8.4699 -8.4699
-8.1335 -8.1335 -8.1152 -8.1152 -8.0174 -8.0174 -8.0144 -8.0144
-7.9800 -7.9800 -7.9768 -7.9768 -5.8115 -5.8115 -5.7091 -5.7091
-5.4800 -5.4800 -5.0021 -5.0021 -4.9776 -4.9776 -0.1746 -0.1746
-0.0321 -0.0321 1.7071 1.7071 2.5904 2.5904 2.7420 2.7420
3.2365 3.2365 3.6560 3.6560 3.6762 3.6762 3.8508 3.8508
3.9295 3.9295 4.2223 4.2223 4.4670 4.4670 4.8262 4.8262
5.2063 5.2063 5.2936 5.2936 6.5680 6.5680 7.7375 7.7375
7.7660 7.7660 7.8866 7.8866 7.9316 7.9316 8.0130 8.0130
8.2384 8.2384 8.3555 8.3555 8.4113 8.4113 9.0863 9.0863
9.4774 9.4774 9.6326 9.6326 9.8540 9.8540 10.1879 10.1879
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.9974 0.9974 0.4963 0.4963
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925-0.0000 ( 14838 PWs) bands (ev):
-70.5242 -70.5242 -70.5242 -70.5242 -40.3095 -40.3095 -40.3048 -40.3048
-39.1329 -39.1329 -39.1252 -39.1252 -39.0787 -39.0787 -39.0765 -39.0765
-8.5499 -8.5499 -8.5002 -8.5002 -8.4799 -8.4799 -8.4674 -8.4674
-8.1456 -8.1456 -8.0619 -8.0619 -8.0235 -8.0235 -8.0035 -8.0035
-7.9881 -7.9881 -7.9854 -7.9854 -6.8393 -6.8393 -6.6515 -6.6515
-6.1333 -6.1333 -5.3055 -5.3055 -5.0611 -5.0611 1.0315 1.0315
1.1112 1.1112 2.8424 2.8424 3.1822 3.1822 3.3624 3.3624
3.7236 3.7236 3.9589 3.9589 4.1788 4.1788 4.4008 4.4008
4.4898 4.4898 4.9948 4.9948 5.0169 5.0169 5.3621 5.3621
5.5312 5.5312 5.6805 5.6805 7.1864 7.1864 7.3197 7.3197
7.6566 7.6566 7.7509 7.7509 7.9301 7.9301 8.1401 8.1401
8.2149 8.2149 8.3423 8.3423 9.1373 9.1373 9.2211 9.2211
9.4168 9.4168 9.5271 9.5271 10.9086 10.9086 11.2937 11.2938
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 0.9977 0.9977 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.1925 0.0814 ( 14871 PWs) bands (ev):
-70.5255 -70.5255 -70.5252 -70.5252 -40.3096 -40.3096 -40.3049 -40.3049
-39.1329 -39.1329 -39.1252 -39.1252 -39.0787 -39.0787 -39.0765 -39.0765
-8.5499 -8.5499 -8.5002 -8.5002 -8.4799 -8.4799 -8.4675 -8.4675
-8.1456 -8.1456 -8.0619 -8.0619 -8.0235 -8.0235 -8.0035 -8.0035
-7.9881 -7.9881 -7.9854 -7.9854 -6.8328 -6.8328 -6.6645 -6.6645
-6.1193 -6.1193 -5.3308 -5.3308 -5.0429 -5.0429 0.9318 0.9318
1.2256 1.2256 2.8771 2.8771 3.1617 3.1617 3.2540 3.2540
3.8094 3.8094 3.9576 3.9576 4.2365 4.2365 4.3340 4.3340
4.5210 4.5210 4.7784 4.7784 5.2064 5.2064 5.3918 5.3918
5.5172 5.5172 5.6750 5.6750 7.1847 7.1847 7.3028 7.3028
7.6731 7.6731 7.7541 7.7541 7.9252 7.9252 8.0888 8.0888
8.2243 8.2243 8.3220 8.3220 9.1438 9.1438 9.2747 9.2747
9.3758 9.3758 9.5394 9.5394 10.9413 10.9413 11.2258 11.2258
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 0.9984 0.9984 0.0037 0.0037
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208-0.0000 ( 14875 PWs) bands (ev):
-70.5257 -70.5257 -70.5250 -70.5250 -40.3097 -40.3097 -40.3061 -40.3061
-39.1324 -39.1324 -39.1265 -39.1265 -39.0799 -39.0799 -39.0782 -39.0782
-8.5710 -8.5710 -8.5239 -8.5239 -8.4801 -8.4801 -8.4625 -8.4625
-8.1599 -8.1599 -8.0753 -8.0753 -8.0256 -8.0256 -8.0042 -8.0042
-7.9888 -7.9888 -7.9825 -7.9825 -6.4060 -6.4060 -6.2409 -6.2409
-5.8458 -5.8458 -5.1388 -5.1388 -4.9912 -4.9912 0.7166 0.7166
0.8531 0.8531 2.4124 2.4124 2.5862 2.5862 2.9567 2.9567
3.2819 3.2819 3.6561 3.6561 3.8122 3.8122 3.9113 3.9113
4.2803 4.2803 4.5259 4.5259 4.8229 4.8229 5.0505 5.0505
5.2050 5.2050 5.3447 5.3447 7.0321 7.0321 7.4227 7.4227
7.7436 7.7436 7.9303 7.9303 8.0168 8.0168 8.0586 8.0586
8.1653 8.1653 8.5791 8.5791 8.8174 8.8174 9.2393 9.2393
9.5231 9.5231 9.7146 9.7146 10.6227 10.6227 11.0676 11.0676
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9977 0.9977 0.4264 0.4264 0.0333 0.0333
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.3208 0.0814 ( 14899 PWs) bands (ev):
-70.5264 -70.5264 -70.5258 -70.5258 -40.3098 -40.3098 -40.3061 -40.3061
-39.1324 -39.1324 -39.1265 -39.1265 -39.0799 -39.0799 -39.0782 -39.0782
-8.5710 -8.5710 -8.5239 -8.5239 -8.4802 -8.4802 -8.4625 -8.4625
-8.1599 -8.1599 -8.0753 -8.0753 -8.0256 -8.0256 -8.0042 -8.0042
-7.9888 -7.9888 -7.9825 -7.9825 -6.4004 -6.4004 -6.2526 -6.2526
-5.8343 -5.8343 -5.1588 -5.1588 -4.9765 -4.9765 0.7340 0.7340
0.8330 0.8330 2.4517 2.4517 2.5365 2.5365 2.8814 2.8814
3.4758 3.4758 3.7030 3.7030 3.8037 3.8037 3.8407 3.8407
4.2478 4.2478 4.3388 4.3388 4.9356 4.9356 5.0878 5.0878
5.2395 5.2395 5.3081 5.3081 7.0302 7.0302 7.4229 7.4229
7.7409 7.7409 7.9265 7.9265 8.0123 8.0123 8.0564 8.0564
8.1605 8.1605 8.5830 8.5830 8.8146 8.8146 9.2637 9.2637
9.4647 9.4647 9.7275 9.7275 10.7491 10.7491 10.9325 10.9325
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9982 0.9982 0.5083 0.5083 0.0389 0.0389
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491-0.0000 ( 14908 PWs) bands (ev):
-70.5268 -70.5268 -70.5257 -70.5257 -40.3098 -40.3098 -40.3074 -40.3074
-39.1317 -39.1317 -39.1279 -39.1279 -39.0809 -39.0809 -39.0798 -39.0798
-8.5843 -8.5843 -8.5502 -8.5502 -8.4782 -8.4782 -8.4599 -8.4599
-8.1599 -8.1599 -8.0894 -8.0894 -8.0262 -8.0262 -8.0060 -8.0060
-7.9860 -7.9860 -7.9767 -7.9767 -5.9327 -5.9327 -5.8087 -5.8087
-5.5538 -5.5538 -5.0108 -5.0108 -4.9605 -4.9605 0.0945 0.0945
0.2242 0.2242 1.9517 1.9517 2.5761 2.5761 2.8603 2.8603
3.0543 3.0543 3.4081 3.4081 3.5230 3.5230 3.6742 3.6742
3.8676 3.8676 4.3980 4.3980 4.5320 4.5320 4.8272 4.8272
5.0721 5.0721 5.1252 5.1252 6.8452 6.8452 7.5930 7.5930
7.7919 7.7919 7.9109 7.9109 7.9616 7.9616 8.0434 8.0434
8.2661 8.2661 8.5131 8.5131 8.7397 8.7397 9.1271 9.1271
9.4358 9.4358 9.8132 9.8132 10.1908 10.1908 10.5751 10.5751
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9994 0.9994 0.9773 0.9773 0.0952 0.0952
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.4491 0.0814 ( 14909 PWs) bands (ev):
-70.5272 -70.5272 -70.5253 -70.5253 -40.3098 -40.3098 -40.3074 -40.3074
-39.1317 -39.1317 -39.1279 -39.1279 -39.0809 -39.0809 -39.0798 -39.0798
-8.5843 -8.5843 -8.5502 -8.5502 -8.4782 -8.4782 -8.4599 -8.4599
-8.1599 -8.1599 -8.0894 -8.0894 -8.0262 -8.0262 -8.0060 -8.0060
-7.9860 -7.9860 -7.9767 -7.9767 -5.9300 -5.9300 -5.8144 -5.8144
-5.5494 -5.5494 -5.0187 -5.0187 -4.9541 -4.9541 0.0833 0.0833
0.2378 0.2378 1.9588 1.9588 2.6369 2.6369 2.6623 2.6623
3.1987 3.1987 3.4119 3.4119 3.5267 3.5267 3.6898 3.6898
3.8782 3.8782 4.2960 4.2960 4.6246 4.6246 4.7897 4.7897
5.0679 5.0679 5.1134 5.1134 6.8618 6.8618 7.6048 7.6048
7.7935 7.7935 7.8955 7.8955 7.9550 7.9550 8.0423 8.0423
8.2483 8.2483 8.5553 8.5553 8.6666 8.6666 9.2138 9.2138
9.4991 9.4991 9.7246 9.7246 10.2567 10.2567 10.4590 10.4590
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9998 0.9859 0.9859 0.1024 0.1024
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774-0.0000 ( 14908 PWs) bands (ev):
-70.5268 -70.5268 -70.5255 -70.5255 -40.3096 -40.3096 -40.3081 -40.3081
-39.1312 -39.1312 -39.1287 -39.1287 -39.0813 -39.0813 -39.0804 -39.0804
-8.5881 -8.5881 -8.5616 -8.5616 -8.4773 -8.4773 -8.4593 -8.4593
-8.1576 -8.1576 -8.0952 -8.0952 -8.0264 -8.0264 -8.0069 -8.0069
-7.9839 -7.9839 -7.9742 -7.9742 -5.6899 -5.6899 -5.6066 -5.6066
-5.4189 -5.4189 -4.9894 -4.9894 -4.9679 -4.9679 -0.1940 -0.1940
-0.1065 -0.1065 1.7335 1.7335 2.5574 2.5574 2.7934 2.7934
3.2731 3.2731 3.3609 3.3609 3.3758 3.3758 3.5125 3.5125
3.7507 3.7507 4.2433 4.2433 4.5201 4.5201 4.7203 4.7203
5.0052 5.0052 5.0365 5.0365 6.7756 6.7756 7.7425 7.7425
7.7658 7.7658 7.8577 7.8577 7.9620 7.9620 8.0306 8.0306
8.3010 8.3010 8.3894 8.3894 8.8293 8.8293 9.0374 9.0374
9.4290 9.4290 9.8628 9.8628 10.0975 10.0975 10.2065 10.2065
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 0.9765 0.9765 0.2124 0.2124
0.0000 0.0000 0.0000 0.0000 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 = 0.1111 0.5774 0.0814 ( 14902 PWs) bands (ev):
-70.5267 -70.5267 -70.5252 -70.5252 -40.3096 -40.3096 -40.3081 -40.3081
-39.1312 -39.1312 -39.1287 -39.1287 -39.0813 -39.0813 -39.0804 -39.0804
-8.5881 -8.5881 -8.5616 -8.5616 -8.4773 -8.4773 -8.4593 -8.4593
-8.1576 -8.1576 -8.0952 -8.0952 -8.0264 -8.0264 -8.0069 -8.0069
-7.9839 -7.9839 -7.9742 -7.9742 -5.6899 -5.6899 -5.6064 -5.6064
-5.4192 -5.4192 -4.9872 -4.9872 -4.9699 -4.9699 -0.2076 -0.2076
-0.0911 -0.0911 1.7265 1.7265 2.5987 2.5987 2.7304 2.7304
3.2431 3.2431 3.3295 3.3295 3.4382 3.4382 3.6337 3.6337
3.7429 3.7429 4.1461 4.1461 4.4110 4.4110 4.8315 4.8315
4.9952 4.9952 5.0564 5.0564 6.7900 6.7900 7.7441 7.7441
7.7684 7.7684 7.8363 7.8363 7.9637 7.9637 8.0311 8.0311
8.2694 8.2694 8.4770 8.4770 8.6683 8.6683 9.1982 9.1982
9.4994 9.4994 9.7598 9.7598 9.9176 9.9176 10.3179 10.3179
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 0.9736 0.9736 0.2059 0.2059
0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849-0.0000 ( 14920 PWs) bands (ev):
-70.5271 -70.5271 -70.5261 -70.5261 -40.3098 -40.3098 -40.3073 -40.3073
-39.1318 -39.1318 -39.1277 -39.1277 -39.0809 -39.0809 -39.0797 -39.0797
-8.5872 -8.5872 -8.5429 -8.5429 -8.4805 -8.4805 -8.4531 -8.4531
-8.1749 -8.1749 -8.0740 -8.0740 -8.0334 -8.0334 -8.0013 -8.0013
-7.9885 -7.9885 -7.9788 -7.9788 -5.9821 -5.9821 -5.8508 -5.8508
-5.5854 -5.5854 -5.0150 -5.0150 -4.9496 -4.9496 0.2784 0.2784
0.4103 0.4103 2.1677 2.1677 2.6994 2.6994 2.8237 2.8237
2.9584 2.9584 3.0484 3.0484 3.1973 3.1973 3.5774 3.5774
4.0744 4.0744 4.4066 4.4066 4.4359 4.4359 4.8399 4.8399
4.8661 4.8661 5.0793 5.0793 7.2153 7.2153 7.3428 7.3428
7.8228 7.8228 7.9155 7.9155 7.9662 7.9662 8.1348 8.1348
8.1863 8.1863 8.6677 8.6677 8.7470 8.7470 8.9640 8.9640
9.8847 9.8847 10.0648 10.0648 10.8096 10.8096 11.1086 11.1086
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9992 0.9992 0.9683 0.9683 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.3849 0.0814 ( 14924 PWs) bands (ev):
-70.5272 -70.5272 -70.5262 -70.5262 -40.3098 -40.3098 -40.3073 -40.3073
-39.1318 -39.1318 -39.1278 -39.1278 -39.0809 -39.0809 -39.0797 -39.0797
-8.5872 -8.5872 -8.5429 -8.5429 -8.4805 -8.4805 -8.4531 -8.4531
-8.1749 -8.1749 -8.0740 -8.0740 -8.0334 -8.0334 -8.0013 -8.0013
-7.9885 -7.9885 -7.9788 -7.9788 -5.9784 -5.9784 -5.8587 -5.8587
-5.5787 -5.5787 -5.0267 -5.0267 -4.9404 -4.9404 0.2718 0.2718
0.4190 0.4190 2.1824 2.1824 2.6300 2.6300 2.7738 2.7738
2.9670 2.9670 3.1284 3.1284 3.2846 3.2846 3.5222 3.5222
4.0820 4.0820 4.2788 4.2788 4.5721 4.5721 4.8063 4.8063
4.9046 4.9046 5.0294 5.0294 7.2394 7.2394 7.3458 7.3458
7.8210 7.8210 7.8981 7.8981 7.9612 7.9612 8.1161 8.1161
8.1843 8.1843 8.6566 8.6566 8.7574 8.7574 9.0615 9.0615
9.7426 9.7426 10.1018 10.1018 10.8831 10.8831 11.0347 11.0347
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9998 0.9780 0.9780 0.0005 0.0005
0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.5132-0.0000 ( 14926 PWs) bands (ev):
-70.5269 -70.5269 -70.5264 -70.5264 -40.3096 -40.3096 -40.3083 -40.3083
-39.1310 -39.1310 -39.1290 -39.1290 -39.0814 -39.0814 -39.0807 -39.0807
-8.5970 -8.5970 -8.5546 -8.5546 -8.4796 -8.4796 -8.4475 -8.4475
-8.1821 -8.1821 -8.0744 -8.0744 -8.0375 -8.0375 -8.0005 -8.0005
-7.9878 -7.9878 -7.9749 -7.9749 -5.6252 -5.6252 -5.5506 -5.5506
-5.3969 -5.3969 -4.9627 -4.9627 -4.9488 -4.9488 -0.0473 -0.0473
0.0285 0.0285 2.0061 2.0061 2.3396 2.3396 2.4740 2.4740
2.8676 2.8676 3.0738 3.0738 3.2176 3.2176 3.5491 3.5491
3.7690 3.7690 4.1447 4.1447 4.2749 4.2749 4.6823 4.6823
4.7520 4.7520 4.8709 4.8709 7.1777 7.1777 7.5615 7.5615
7.7695 7.7695 7.8594 7.8594 7.9269 7.9269 8.2004 8.2004
8.2795 8.2795 8.5350 8.5350 8.7292 8.7292 8.9835 8.9835
9.7897 9.7897 10.0573 10.0573 10.5205 10.5205 10.9860 10.9860
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 0.9982 0.9982 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 = 0.2222 0.5132 0.0814 ( 14933 PWs) bands (ev):
-70.5275 -70.5275 -70.5263 -70.5263 -40.3096 -40.3096 -40.3083 -40.3083
-39.1310 -39.1310 -39.1290 -39.1290 -39.0814 -39.0814 -39.0807 -39.0807
-8.5970 -8.5970 -8.5546 -8.5546 -8.4796 -8.4796 -8.4475 -8.4475
-8.1821 -8.1821 -8.0744 -8.0744 -8.0375 -8.0375 -8.0005 -8.0005
-7.9878 -7.9878 -7.9749 -7.9749 -5.6247 -5.6247 -5.5515 -5.5515
-5.3965 -5.3965 -4.9628 -4.9628 -4.9487 -4.9487 -0.0566 -0.0566
0.0389 0.0389 2.0050 2.0050 2.3149 2.3149 2.4989 2.4989
2.8346 2.8346 3.1052 3.1052 3.2583 3.2583 3.5524 3.5524
3.7289 3.7289 4.1063 4.1063 4.2883 4.2883 4.7056 4.7056
4.7582 4.7582 4.8629 4.8629 7.1885 7.1885 7.5628 7.5628
7.7681 7.7681 7.8419 7.8419 7.9284 7.9284 8.1993 8.1993
8.2607 8.2607 8.5621 8.5621 8.7578 8.7578 8.9613 8.9613
9.8392 9.8392 9.9130 9.9130 10.6516 10.6516 10.8869 10.8869
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 0.9980 0.9980 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 14964 PWs) bands (ev):
-70.5278 -70.5278 -70.5278 -70.5278 -40.3091 -40.3091 -40.3091 -40.3091
-39.1302 -39.1302 -39.1299 -39.1299 -39.0816 -39.0816 -39.0812 -39.0812
-8.6020 -8.6020 -8.5557 -8.5557 -8.4798 -8.4798 -8.4418 -8.4418
-8.1915 -8.1915 -8.0665 -8.0665 -8.0445 -8.0445 -7.9989 -7.9989
-7.9876 -7.9876 -7.9748 -7.9748 -5.4666 -5.4666 -5.4573 -5.4573
-5.3358 -5.3358 -4.9515 -4.9515 -4.9498 -4.9498 -0.0421 -0.0421
-0.0247 -0.0247 1.9893 1.9893 2.1960 2.1960 2.3395 2.3395
2.3527 2.3527 3.2642 3.2642 3.3626 3.3626 3.3814 3.3814
3.9280 3.9280 3.9338 3.9338 3.9624 3.9624 4.6665 4.6665
4.6986 4.6986 4.7213 4.7213 7.4687 7.4687 7.4892 7.4892
7.6457 7.6457 7.8519 7.8519 7.9023 7.9023 8.2417 8.2417
8.4426 8.4426 8.4958 8.4958 8.5335 8.5335 8.9521 8.9521
9.9664 9.9664 9.9825 9.9825 10.3822 10.3822 11.3569 11.3569
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 0.9997 0.9997 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.0814 ( 14943 PWs) bands (ev):
-70.5271 -70.5271 -70.5271 -70.5271 -40.3091 -40.3091 -40.3091 -40.3091
-39.1302 -39.1302 -39.1299 -39.1299 -39.0816 -39.0816 -39.0812 -39.0812
-8.6020 -8.6020 -8.5557 -8.5557 -8.4798 -8.4798 -8.4418 -8.4418
-8.1915 -8.1915 -8.0664 -8.0664 -8.0445 -8.0445 -7.9989 -7.9989
-7.9876 -7.9876 -7.9748 -7.9748 -5.4666 -5.4666 -5.4573 -5.4573
-5.3357 -5.3357 -4.9515 -4.9515 -4.9498 -4.9498 -0.0418 -0.0418
-0.0244 -0.0244 1.9840 1.9840 2.2051 2.2051 2.3283 2.3283
2.3407 2.3407 3.2492 3.2492 3.4679 3.4679 3.4819 3.4819
3.7910 3.7910 3.8078 3.8078 3.9793 3.9793 4.6556 4.6556
4.7459 4.7459 4.7673 4.7673 7.4635 7.4635 7.4840 7.4840
7.6526 7.6526 7.8554 7.8554 7.9056 7.9056 8.2340 8.2340
8.4747 8.4747 8.5178 8.5178 8.5552 8.5552 8.8950 8.8950
9.9151 9.9151 9.9312 9.9312 10.5714 10.5714 11.1551 11.1551
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 0.9996 0.9996 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.1283-0.0814 ( 14853 PWs) bands (ev):
-70.5253 -70.5253 -70.5242 -70.5242 -40.3094 -40.3094 -40.3041 -40.3041
-39.1331 -39.1331 -39.1245 -39.1245 -39.0779 -39.0779 -39.0753 -39.0753
-8.5301 -8.5301 -8.4951 -8.4951 -8.4744 -8.4744 -8.4725 -8.4725
-8.1205 -8.1205 -8.0598 -8.0598 -8.0188 -8.0188 -8.0050 -8.0050
-7.9836 -7.9836 -7.9813 -7.9813 -7.0887 -7.0887 -6.9082 -6.9082
-6.2887 -6.2887 -5.4419 -5.4419 -5.0937 -5.0937 0.8239 0.8239
1.3552 1.3552 2.9366 2.9366 3.7146 3.7146 4.0044 4.0044
4.0439 4.0439 4.1989 4.1989 4.6268 4.6268 4.6688 4.6688
4.7542 4.7542 5.0863 5.0863 5.4626 5.4626 5.6393 5.6393
5.7540 5.7540 6.0744 6.0744 7.1108 7.1108 7.3436 7.3436
7.4886 7.4886 7.7196 7.7196 7.7772 7.7772 8.0696 8.0696
8.1229 8.1229 8.3313 8.3313 8.7342 8.7342 8.9173 8.9173
9.4197 9.4197 9.7560 9.7560 11.0934 11.0934 11.3744 11.3744
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 0.0151 0.0151
0.0003 0.0003 0.0000 0.0000 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 0.2566-0.0814 ( 14840 PWs) bands (ev):
-70.5244 -70.5244 -70.5242 -70.5242 -40.3096 -40.3096 -40.3052 -40.3052
-39.1328 -39.1328 -39.1256 -39.1256 -39.0790 -39.0790 -39.0769 -39.0769
-8.5559 -8.5559 -8.5070 -8.5070 -8.4768 -8.4768 -8.4704 -8.4704
-8.1473 -8.1473 -8.0707 -8.0707 -8.0215 -8.0215 -8.0049 -8.0049
-7.9898 -7.9898 -7.9832 -7.9832 -6.7165 -6.7165 -6.5532 -6.5532
-6.0416 -6.0416 -5.2819 -5.2819 -5.0229 -5.0229 0.9443 0.9443
1.1040 1.1040 2.7570 2.7570 2.8439 2.8439 3.0971 3.0971
3.5558 3.5558 3.9847 3.9847 4.2600 4.2600 4.3974 4.3974
4.4101 4.4101 4.6152 4.6152 5.0862 5.0862 5.3494 5.3494
5.3918 5.3918 5.6756 5.6756 6.9390 6.9390 7.5331 7.5331
7.6401 7.6401 7.8095 7.8095 7.9940 7.9940 8.0226 8.0226
8.2479 8.2479 8.3833 8.3833 8.9103 8.9103 9.1332 9.1332
9.3674 9.3674 9.6573 9.6573 10.6011 10.6011 11.1379 11.1379
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 0.7994 0.7994 0.3265 0.3265
0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0814 ( 14880 PWs) bands (ev):
-70.5259 -70.5259 -70.5250 -70.5250 -40.3098 -40.3098 -40.3066 -40.3066
-39.1322 -39.1322 -39.1270 -39.1270 -39.0803 -39.0803 -39.0788 -39.0788
-8.5737 -8.5737 -8.5379 -8.5379 -8.4749 -8.4749 -8.4693 -8.4693
-8.1473 -8.1473 -8.0940 -8.0940 -8.0194 -8.0194 -8.0099 -8.0099
-7.9864 -7.9864 -7.9790 -7.9790 -6.2252 -6.2252 -6.0875 -6.0875
-5.7225 -5.7225 -5.1020 -5.1020 -4.9653 -4.9653 0.4161 0.4161
0.5715 0.5715 2.1441 2.1441 2.4194 2.4194 2.9154 2.9154
3.1964 3.1964 3.8725 3.8725 3.9224 3.9224 3.9660 3.9660
4.0667 4.0667 4.3782 4.3782 4.7184 4.7184 4.9905 4.9905
5.2717 5.2717 5.4196 5.4196 6.7212 6.7212 7.6443 7.6443
7.6799 7.6799 7.9206 7.9206 7.9898 7.9898 8.0387 8.0387
8.2751 8.2751 8.4650 8.4650 8.6480 8.6480 8.9111 8.9111
9.4381 9.4381 9.6286 9.6286 10.0695 10.0695 10.7868 10.7868
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9989 0.9989 0.8440 0.8440 0.1291 0.1291
0.0000 0.0000 0.0000 0.0000 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 0.5132-0.0814 ( 14886 PWs) bands (ev):
-70.5268 -70.5268 -70.5243 -70.5243 -40.3097 -40.3097 -40.3077 -40.3077
-39.1315 -39.1315 -39.1283 -39.1283 -39.0811 -39.0811 -39.0800 -39.0800
-8.5781 -8.5781 -8.5654 -8.5654 -8.4721 -8.4721 -8.4699 -8.4699
-8.1335 -8.1335 -8.1152 -8.1152 -8.0174 -8.0174 -8.0144 -8.0144
-7.9800 -7.9800 -7.9768 -7.9768 -5.8109 -5.8109 -5.7105 -5.7105
-5.4787 -5.4787 -5.0075 -5.0075 -4.9727 -4.9727 -0.1721 -0.1721
-0.0345 -0.0345 1.7019 1.7019 2.5645 2.5645 2.7824 2.7824
3.2732 3.2732 3.6182 3.6182 3.6777 3.6777 3.8443 3.8443
3.9351 3.9351 4.2295 4.2295 4.3712 4.3712 4.9149 4.9149
5.1976 5.1976 5.3018 5.3018 6.5616 6.5616 7.7344 7.7344
7.7659 7.7659 7.8886 7.8886 7.9465 7.9465 8.0089 8.0089
8.2127 8.2127 8.3565 8.3565 8.4800 8.4800 8.9848 8.9848
9.5513 9.5513 9.6372 9.6372 9.7059 9.7059 10.3192 10.3192
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.9924 0.9924 0.5713 0.5713
0.0000 0.0000 0.0000 0.0000 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 =-0.1111 0.3208-0.0814 ( 14899 PWs) bands (ev):
-70.5263 -70.5263 -70.5259 -70.5259 -40.3098 -40.3098 -40.3061 -40.3061
-39.1324 -39.1324 -39.1265 -39.1265 -39.0799 -39.0799 -39.0782 -39.0782
-8.5710 -8.5710 -8.5239 -8.5239 -8.4802 -8.4802 -8.4625 -8.4625
-8.1599 -8.1599 -8.0753 -8.0753 -8.0256 -8.0256 -8.0042 -8.0042
-7.9888 -7.9888 -7.9825 -7.9825 -6.4005 -6.4005 -6.2525 -6.2525
-5.8344 -5.8344 -5.1589 -5.1589 -4.9764 -4.9764 0.7363 0.7363
0.8303 0.8303 2.4354 2.4354 2.5249 2.5249 2.9984 2.9984
3.3302 3.3302 3.6840 3.6840 3.7959 3.7959 3.8865 3.8865
4.2866 4.2866 4.3799 4.3799 4.9001 4.9001 5.0783 5.0783
5.2095 5.2095 5.3375 5.3375 7.0393 7.0393 7.4161 7.4161
7.7405 7.7405 7.9295 7.9295 8.0112 8.0112 8.0547 8.0547
8.1581 8.1581 8.5910 8.5910 8.8428 8.8428 9.2408 9.2408
9.4087 9.4087 9.8098 9.8098 10.5465 10.5465 11.1240 11.1240
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9978 0.9978 0.5291 0.5291 0.0439 0.0439
0.0000 0.0000 0.0000 0.0000 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 =-0.1111 0.4491-0.0814 ( 14909 PWs) bands (ev):
-70.5267 -70.5267 -70.5258 -70.5258 -40.3098 -40.3098 -40.3074 -40.3074
-39.1317 -39.1317 -39.1279 -39.1279 -39.0809 -39.0809 -39.0798 -39.0798
-8.5843 -8.5843 -8.5502 -8.5502 -8.4782 -8.4782 -8.4599 -8.4599
-8.1599 -8.1599 -8.0894 -8.0894 -8.0262 -8.0262 -8.0060 -8.0060
-7.9860 -7.9860 -7.9767 -7.9767 -5.9296 -5.9296 -5.8153 -5.8153
-5.5484 -5.5484 -5.0215 -5.0215 -4.9517 -4.9517 0.0855 0.0855
0.2358 0.2358 1.9491 1.9491 2.5588 2.5588 2.7865 2.7865
3.2232 3.2232 3.3607 3.3607 3.5095 3.5095 3.6595 3.6595
3.9360 3.9360 4.3352 4.3352 4.4503 4.4503 4.9050 4.9050
5.0417 5.0417 5.1452 5.1452 6.8632 6.8632 7.5969 7.5969
7.7937 7.7937 7.8951 7.8951 7.9572 7.9572 8.0354 8.0354
8.2569 8.2569 8.5136 8.5136 8.8010 8.8010 9.1928 9.1928
9.3285 9.3285 9.8581 9.8581 10.0472 10.0472 10.6399 10.6399
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9998 0.9998 0.9834 0.9834 0.1592 0.1592
0.0000 0.0000 0.0000 0.0000 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 =-0.2222 0.5132-0.0814 ( 14933 PWs) bands (ev):
-70.5274 -70.5274 -70.5263 -70.5263 -40.3096 -40.3096 -40.3083 -40.3083
-39.1310 -39.1310 -39.1290 -39.1290 -39.0814 -39.0814 -39.0807 -39.0807
-8.5970 -8.5970 -8.5546 -8.5546 -8.4796 -8.4796 -8.4475 -8.4475
-8.1821 -8.1821 -8.0744 -8.0744 -8.0375 -8.0375 -8.0005 -8.0005
-7.9878 -7.9878 -7.9749 -7.9749 -5.6243 -5.6243 -5.5521 -5.5521
-5.3961 -5.3961 -4.9641 -4.9641 -4.9476 -4.9476 -0.0551 -0.0551
0.0374 0.0374 1.9999 1.9999 2.3219 2.3219 2.4975 2.4975
2.8347 2.8347 3.0758 3.0758 3.3589 3.3589 3.4334 3.4334
3.8491 3.8491 4.0296 4.0296 4.2647 4.2647 4.7147 4.7147
4.7317 4.7317 4.9101 4.9101 7.1860 7.1860 7.5678 7.5678
7.7656 7.7656 7.8442 7.8442 7.9249 7.9249 8.1977 8.1977
8.2635 8.2635 8.5419 8.5419 8.7554 8.7554 9.0228 9.0228
9.7154 9.7154 9.9921 9.9921 10.6336 10.6336 10.8644 10.8644
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 0.9984 0.9984 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 8.0128 ev
! total energy = -856.51587978 Ry
Harris-Foulkes estimate = -856.51587978 Ry
estimated scf accuracy < 7.1E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -689.97535377 Ry
hartree contribution = 391.86768076 Ry
xc contribution = -157.61955093 Ry
ewald contribution = -400.78778220 Ry
smearing contrib. (-TS) = -0.00087364 Ry
convergence has been achieved in 16 iterations
Writing output data file Mn2Ga2S5.save
init_run : 6.08s CPU 6.19s WALL ( 1 calls)
electrons : 295.83s CPU 298.02s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.67s CPU 5.73s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 250.30s CPU 252.20s WALL ( 17 calls)
sum_band : 42.84s CPU 43.09s WALL ( 17 calls)
v_of_rho : 0.12s CPU 0.11s WALL ( 17 calls)
v_h : 0.00s CPU 0.01s WALL ( 17 calls)
v_xc : 0.11s CPU 0.10s WALL ( 17 calls)
newd : 2.55s CPU 2.59s WALL ( 17 calls)
mix_rho : 0.12s CPU 0.12s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 1.43s CPU 1.44s WALL ( 1085 calls)
cegterg : 229.52s CPU 231.20s WALL ( 527 calls)
Called by sum_band:
sum_band:bec : 4.37s CPU 4.34s WALL ( 527 calls)
addusdens : 1.57s CPU 1.59s WALL ( 17 calls)
Called by *egterg:
h_psi : 162.57s CPU 164.03s WALL ( 1873 calls)
s_psi : 13.56s CPU 13.51s WALL ( 1873 calls)
g_psi : 0.36s CPU 0.39s WALL ( 1315 calls)
cdiaghg : 25.41s CPU 25.77s WALL ( 1811 calls)
cegterg:over : 10.08s CPU 10.07s WALL ( 1315 calls)
cegterg:upda : 8.43s CPU 8.53s WALL ( 1315 calls)
cegterg:last : 3.90s CPU 3.95s WALL ( 527 calls)
cdiaghg:chol : 1.53s CPU 1.54s WALL ( 1811 calls)
cdiaghg:inve : 1.14s CPU 1.14s WALL ( 1811 calls)
cdiaghg:para : 1.85s CPU 1.95s WALL ( 3622 calls)
Called by h_psi:
h_psi:vloc : 130.75s CPU 132.03s WALL ( 1873 calls)
h_psi:vnl : 31.13s CPU 31.27s WALL ( 1873 calls)
add_vuspsi : 16.69s CPU 16.78s WALL ( 1873 calls)
General routines
calbec : 20.35s CPU 20.47s WALL ( 2400 calls)
fft : 0.13s CPU 0.15s WALL ( 325 calls)
fftw : 150.35s CPU 151.65s WALL ( 628740 calls)
Parallel routines
fft_scatter : 45.36s CPU 45.99s WALL ( 629065 calls)
PWSCF : 5m10.43s CPU 5m15.41s WALL
This run was terminated on: 18:32:15 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=