Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 5:24
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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file Fe.rel-pbe-n-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 45 29 8 2477 1291 198
Max 46 30 9 2486 1316 205
Sum 1639 1069 313 89295 46937 7223
bravais-lattice index = 14
lattice parameter (alat) = 8.8050 a.u.
unit-cell volume = 982.4562 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 120.00
number of Kohn-Sham states= 144
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 307.0000 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)= 8.804989 celldm(2)= 1.000000 celldm(3)= 1.661866
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 1.661866 )
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 0.601733 )
PseudoPot. # 1 for Mo read from file:
/users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1229 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 Fe read from file:
/users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1f786298b0c3f78d6037ec413201e537
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1191 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
Mo 14.00 95.94000 Mo( 1.00)
Fe 8.00 55.84500 Fe( 1.00)
12 Sym. Ops., with inversion, found
(note: 12 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.2005777), wk = 0.0185185
k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1924501 0.2005777), wk = 0.0555556
k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3849002 0.2005777), wk = 0.0555556
k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5773503 0.2005777), wk = 0.0555556
k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.2886751 0.2005777), wk = 0.1111111
k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.4811252 0.2005777), wk = 0.1111111
k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.5773503 0.2005777), wk = 0.0370370
k( 15) = ( 0.0000000 0.1924501 -0.2005777), wk = 0.0555556
k( 16) = ( 0.0000000 0.3849002 -0.2005777), wk = 0.0555556
k( 17) = ( -0.1666667 0.4811252 -0.2005777), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556
k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556
k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556
k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556
k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556
k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111
k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111
k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185
k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556
k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556
k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111
Dense grid: 89295 G-vectors FFT dimensions: ( 50, 50, 81)
Smooth grid: 46937 G-vectors FFT dimensions: ( 40, 40, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.74 Mb ( 336, 144)
NL pseudopotentials 1.05 Mb ( 168, 408)
Each V/rho on FFT grid 0.11 Mb ( 7500)
Each G-vector array 0.02 Mb ( 2477)
G-vector shells 0.01 Mb ( 1210)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.95 Mb ( 336, 576)
Each subspace H/S matrix 0.32 Mb ( 144, 144)
Each <psi_i|beta_j> matrix 1.79 Mb ( 408, 2, 144)
Arrays for rho mixing 0.92 Mb ( 7500, 8)
Initial potential from superposition of free atoms
starting charge 119.99213, renormalised to 120.00000
Starting wfc are 224 randomized atomic wfcs
total cpu time spent up to now is 6.3 secs
per-process dynamical memory: 49.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
total cpu time spent up to now is 14.1 secs
total energy = -1047.31963848 Ry
Harris-Foulkes estimate = -1048.49204385 Ry
estimated scf accuracy < 1.51909400 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-03, avg # of iterations = 4.5
total cpu time spent up to now is 28.8 secs
total energy = -1044.24281317 Ry
Harris-Foulkes estimate = -1051.61041977 Ry
estimated scf accuracy < 46.19153327 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-03, avg # of iterations = 5.0
total cpu time spent up to now is 44.9 secs
total energy = -1047.35544773 Ry
Harris-Foulkes estimate = -1048.58525929 Ry
estimated scf accuracy < 7.33539482 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-03, avg # of iterations = 4.6
total cpu time spent up to now is 58.2 secs
total energy = -1046.94153871 Ry
Harris-Foulkes estimate = -1049.52164017 Ry
estimated scf accuracy < 33.57053067 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-03, avg # of iterations = 4.1
total cpu time spent up to now is 70.3 secs
total energy = -1048.13216680 Ry
Harris-Foulkes estimate = -1048.15225847 Ry
estimated scf accuracy < 0.22948540 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.91E-04, avg # of iterations = 1.1
total cpu time spent up to now is 76.5 secs
total energy = -1048.13348586 Ry
Harris-Foulkes estimate = -1048.13946683 Ry
estimated scf accuracy < 0.09991681 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.33E-05, avg # of iterations = 1.1
total cpu time spent up to now is 82.7 secs
total energy = -1048.13196037 Ry
Harris-Foulkes estimate = -1048.13856743 Ry
estimated scf accuracy < 0.06753113 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.63E-05, avg # of iterations = 1.3
total cpu time spent up to now is 89.0 secs
total energy = -1048.13265647 Ry
Harris-Foulkes estimate = -1048.13614708 Ry
estimated scf accuracy < 0.02022757 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-05, avg # of iterations = 2.3
total cpu time spent up to now is 95.8 secs
total energy = -1048.13458278 Ry
Harris-Foulkes estimate = -1048.13465201 Ry
estimated scf accuracy < 0.00029027 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-07, avg # of iterations = 5.1
total cpu time spent up to now is 111.7 secs
total energy = -1048.13530677 Ry
Harris-Foulkes estimate = -1048.13538613 Ry
estimated scf accuracy < 0.00085547 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-07, avg # of iterations = 1.6
total cpu time spent up to now is 118.2 secs
total energy = -1048.13527988 Ry
Harris-Foulkes estimate = -1048.13532689 Ry
estimated scf accuracy < 0.00029079 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-07, avg # of iterations = 1.6
total cpu time spent up to now is 124.7 secs
total energy = -1048.13530050 Ry
Harris-Foulkes estimate = -1048.13530182 Ry
estimated scf accuracy < 0.00000402 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.35E-09, avg # of iterations = 5.2
total cpu time spent up to now is 140.6 secs
total energy = -1048.13531029 Ry
Harris-Foulkes estimate = -1048.13531313 Ry
estimated scf accuracy < 0.00004268 Ry
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.35E-09, avg # of iterations = 2.8
total cpu time spent up to now is 148.1 secs
total energy = -1048.13531019 Ry
Harris-Foulkes estimate = -1048.13531114 Ry
estimated scf accuracy < 0.00001569 Ry
iteration # 15 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.35E-09, avg # of iterations = 1.5
total cpu time spent up to now is 154.5 secs
total energy = -1048.13530936 Ry
Harris-Foulkes estimate = -1048.13531051 Ry
estimated scf accuracy < 0.00000849 Ry
iteration # 16 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.35E-09, avg # of iterations = 4.1
total cpu time spent up to now is 163.6 secs
total energy = -1048.13531009 Ry
Harris-Foulkes estimate = -1048.13531031 Ry
estimated scf accuracy < 0.00000130 Ry
iteration # 17 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.09E-09, avg # of iterations = 1.6
total cpu time spent up to now is 170.2 secs
total energy = -1048.13531018 Ry
Harris-Foulkes estimate = -1048.13531021 Ry
estimated scf accuracy < 0.00000062 Ry
iteration # 18 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.20E-10, avg # of iterations = 2.8
total cpu time spent up to now is 177.3 secs
total energy = -1048.13531022 Ry
Harris-Foulkes estimate = -1048.13531022 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 19 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.55E-11, avg # of iterations = 4.8
total cpu time spent up to now is 187.7 secs
total energy = -1048.13531022 Ry
Harris-Foulkes estimate = -1048.13531024 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 20 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.55E-11, avg # of iterations = 1.4
total cpu time spent up to now is 194.1 secs
total energy = -1048.13531023 Ry
Harris-Foulkes estimate = -1048.13531023 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 21 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.85E-11, avg # of iterations = 1.1
total cpu time spent up to now is 200.2 secs
total energy = -1048.13531022 Ry
Harris-Foulkes estimate = -1048.13531023 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 22 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-11, avg # of iterations = 4.4
total cpu time spent up to now is 209.2 secs
total energy = -1048.13531023 Ry
Harris-Foulkes estimate = -1048.13531023 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 23 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.84E-12, avg # of iterations = 1.9
total cpu time spent up to now is 215.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5793 PWs) bands (ev):
-43.4710 -43.4710 -43.4291 -43.4291 -43.3881 -43.3881 -43.3444 -43.3444
-19.3521 -19.3521 -19.2732 -19.2732 -19.1742 -19.1742 -19.0757 -19.0757
-16.9113 -16.9113 -16.9028 -16.9028 -16.8594 -16.8594 -16.7726 -16.7726
-16.6481 -16.6481 -16.5782 -16.5782 -16.5328 -16.5328 -16.5237 -16.5237
9.2724 9.2724 11.4627 11.4627 12.0469 12.0469 12.6893 12.6893
13.0021 13.0021 13.0049 13.0049 13.0486 13.0486 13.1028 13.1028
13.1032 13.1032 13.2486 13.2486 13.8172 13.8172 13.8557 13.8557
14.3455 14.3455 14.3645 14.3645 14.4722 14.4722 14.5912 14.5912
14.5914 14.5914 14.6317 14.6317 14.6324 14.6324 14.8120 14.8120
14.8191 14.8191 14.8372 14.8372 14.8543 14.8543 15.1869 15.1869
15.2200 15.2200 15.8602 15.8602 15.9042 15.9042 15.9095 15.9095
15.9399 15.9399 15.9600 15.9600 16.2005 16.2005 16.5575 16.5575
16.6063 16.6063 16.6247 16.6247 16.6376 16.6376 16.7142 16.7142
16.8162 16.8162 16.8438 16.8438 16.8805 16.8805 16.8846 16.8846
16.9337 16.9337 17.1228 17.1228 17.1626 17.1626 17.2838 17.2838
17.3353 17.3353 17.5421 17.5421 17.6127 17.6127 17.6632 17.6632
18.1664 18.1664 18.2013 18.2013 18.3517 18.3517 18.3571 18.3571
18.7091 18.7091 18.7246 18.7246 18.9854 18.9855 18.9881 18.9881
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.6980 0.6980 0.0128 0.0128 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 0.0000 0.0000
k = 0.0000 0.0000 0.2006 ( 5835 PWs) bands (ev):
-43.4640 -43.4640 -43.4447 -43.4447 -43.3720 -43.3720 -43.3528 -43.3528
-19.3385 -19.3385 -19.3022 -19.3022 -19.1404 -19.1404 -19.0946 -19.0946
-16.8930 -16.8930 -16.8860 -16.8860 -16.8716 -16.8716 -16.8221 -16.8221
-16.6022 -16.6022 -16.5658 -16.5658 -16.5457 -16.5457 -16.5432 -16.5432
9.6096 9.6096 10.5200 10.5200 12.5413 12.5413 12.6536 12.6536
13.0022 13.0022 13.0748 13.0748 13.0778 13.0778 13.1319 13.1319
13.1338 13.1338 13.3095 13.3095 13.7985 13.7985 14.2025 14.2025
14.4184 14.4184 14.4427 14.4427 14.4796 14.4796 14.4920 14.4920
14.5911 14.5911 14.5950 14.5950 14.7023 14.7023 14.7054 14.7054
14.7169 14.7169 14.8596 14.8596 14.8602 14.8602 14.8793 14.8793
14.8976 14.8976 15.5009 15.5009 16.0478 16.0478 16.0634 16.0634
16.0661 16.0661 16.0798 16.0798 16.2380 16.2380 16.4482 16.4482
16.6199 16.6199 16.7017 16.7017 16.7233 16.7233 16.7773 16.7773
16.8451 16.8451 16.8569 16.8569 16.9007 16.9007 16.9222 16.9222
17.0392 17.0392 17.1911 17.1911 17.2201 17.2201 17.3044 17.3044
17.3158 17.3158 17.5962 17.5962 17.5967 17.5967 18.0790 18.0790
18.0805 18.0805 18.2911 18.2911 18.2982 18.2982 18.3121 18.3121
18.6951 18.6951 18.7448 18.7448 18.7686 18.7686 18.8909 18.8909
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 0.0415 0.0415 0.0401 0.0401 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 5861 PWs) bands (ev):
-43.4667 -43.4667 -43.4243 -43.4243 -43.3930 -43.3930 -43.3501 -43.3501
-19.3425 -19.3425 -19.2637 -19.2637 -19.1856 -19.1856 -19.0900 -19.0900
-16.9139 -16.9139 -16.8941 -16.8941 -16.8602 -16.8602 -16.7520 -16.7520
-16.6692 -16.6692 -16.5783 -16.5783 -16.5366 -16.5366 -16.5211 -16.5211
9.5856 9.5856 11.6261 11.6261 12.2241 12.2241 12.6718 12.6718
12.8297 12.8297 12.9296 12.9296 13.0220 13.0220 13.2492 13.2492
13.4333 13.4333 13.4955 13.4955 13.8729 13.8729 13.9860 13.9860
14.1393 14.1393 14.3323 14.3323 14.4178 14.4178 14.6245 14.6245
14.6794 14.6794 14.6905 14.6905 14.7142 14.7142 14.7259 14.7259
14.7751 14.7751 14.8508 14.8508 14.8840 14.8840 15.2323 15.2323
15.3406 15.3406 15.5279 15.5279 15.5878 15.5878 15.6502 15.6502
15.9355 15.9355 15.9621 15.9621 16.1251 16.1251 16.2473 16.2473
16.4402 16.4402 16.5350 16.5350 16.6033 16.6033 16.6849 16.6849
16.7177 16.7177 16.8164 16.8164 16.8345 16.8345 16.8838 16.8838
16.9435 16.9435 17.1924 17.1924 17.4047 17.4047 17.4935 17.4935
17.5474 17.5474 17.6100 17.6100 17.6522 17.6522 17.8910 17.8910
18.1017 18.1017 18.1819 18.1819 18.3413 18.3413 18.3551 18.3551
18.4981 18.4981 18.5400 18.5400 18.5646 18.5646 18.7418 18.7418
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 0.9880 0.9880
0.6110 0.6110 0.0155 0.0155 0.0007 0.0007 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1925 0.2006 ( 5848 PWs) bands (ev):
-43.4593 -43.4593 -43.4406 -43.4406 -43.3765 -43.3765 -43.3573 -43.3573
-19.3291 -19.3291 -19.2938 -19.2938 -19.1513 -19.1513 -19.1075 -19.1075
-16.9051 -16.9051 -16.8859 -16.8859 -16.8574 -16.8574 -16.8016 -16.8016
-16.6231 -16.6231 -16.5769 -16.5769 -16.5458 -16.5458 -16.5296 -16.5296
9.9103 9.9103 10.7749 10.7749 12.6642 12.6642 12.7722 12.7722
12.8166 12.8166 12.9703 12.9703 13.0789 13.0789 13.2119 13.2119
13.3793 13.3793 13.4353 13.4353 13.8079 13.8079 14.0920 14.0920
14.2787 14.2787 14.4015 14.4015 14.4517 14.4517 14.5601 14.5601
14.5830 14.5830 14.5950 14.5950 14.7368 14.7368 14.7870 14.7870
14.8281 14.8281 14.8738 14.8738 14.9082 14.9082 15.0172 15.0172
15.0761 15.0761 15.4351 15.4351 15.7752 15.7752 15.8245 15.8245
15.9532 15.9532 16.0292 16.0292 16.2026 16.2026 16.3394 16.3394
16.3966 16.3966 16.5534 16.5534 16.5853 16.5853 16.6484 16.6484
16.7102 16.7102 16.7534 16.7534 16.8388 16.8388 16.9329 16.9329
17.0384 17.0384 17.3373 17.3373 17.3552 17.3552 17.3868 17.3868
17.5517 17.5517 17.6331 17.6331 17.6970 17.6970 17.7538 17.7538
18.1075 18.1075 18.2489 18.2489 18.3210 18.3210 18.3488 18.3488
18.4908 18.4908 18.6208 18.6208 18.6323 18.6323 18.7311 18.7311
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
0.5329 0.5329 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 5881 PWs) bands (ev):
-43.4539 -43.4539 -43.4117 -43.4117 -43.4055 -43.4055 -43.3632 -43.3632
-19.3169 -19.3169 -19.2384 -19.2384 -19.2139 -19.2139 -19.1246 -19.1246
-16.9261 -16.9261 -16.8756 -16.8756 -16.8425 -16.8425 -16.7179 -16.7179
-16.7057 -16.7057 -16.5919 -16.5919 -16.5484 -16.5484 -16.5087 -16.5087
10.4490 10.4490 11.9827 11.9827 12.4547 12.4547 12.6671 12.6671
12.6762 12.6762 13.0912 13.0912 13.1015 13.1015 13.2171 13.2171
13.7290 13.7290 13.7842 13.7842 14.1271 14.1271 14.1348 14.1348
14.2428 14.2428 14.3018 14.3018 14.3582 14.3582 14.6014 14.6014
14.6508 14.6508 14.6897 14.6897 14.7510 14.7510 14.8183 14.8183
14.8604 14.8604 14.8713 14.8713 14.9442 14.9442 14.9584 14.9584
15.1170 15.1170 15.1773 15.1773 15.1931 15.1931 15.6137 15.6137
15.6965 15.6965 15.7471 15.7471 15.8186 15.8186 15.9414 15.9414
16.1560 16.1560 16.3225 16.3225 16.4620 16.4620 16.6309 16.6309
16.8154 16.8154 16.8635 16.8635 16.9162 16.9162 16.9878 16.9878
17.0698 17.0698 17.2844 17.2844 17.4116 17.4116 17.4853 17.4853
17.5439 17.5439 17.6376 17.6376 17.6607 17.6607 17.8824 17.8824
17.9535 17.9535 18.1981 18.1981 18.2398 18.2398 18.3364 18.3364
18.4643 18.4643 18.5278 18.5278 18.5957 18.5957 18.7522 18.7522
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 0.9934 0.9934
0.6700 0.6700 0.0021 0.0021 0.0004 0.0004 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.2006 ( 5859 PWs) bands (ev):
-43.4475 -43.4475 -43.4311 -43.4311 -43.3858 -43.3858 -43.3694 -43.3694
-19.3054 -19.3054 -19.2737 -19.2737 -19.1758 -19.1758 -19.1387 -19.1387
-16.9177 -16.9177 -16.8928 -16.8928 -16.8194 -16.8194 -16.7659 -16.7659
-16.6584 -16.6584 -16.6087 -16.6087 -16.5373 -16.5373 -16.5162 -16.5162
10.7332 10.7332 11.4429 11.4429 12.5087 12.5087 12.6454 12.6454
12.9410 12.9410 13.0191 13.0191 13.2974 13.2974 13.3246 13.3246
13.5046 13.5046 13.7871 13.7871 13.8147 13.8147 13.9410 13.9410
14.3391 14.3391 14.4167 14.4167 14.4488 14.4488 14.4579 14.4579
14.5881 14.5881 14.6795 14.6795 14.7039 14.7039 14.8468 14.8468
14.9015 14.9015 14.9108 14.9108 14.9339 14.9339 15.0541 15.0541
15.1795 15.1795 15.2334 15.2334 15.3081 15.3081 15.4381 15.4381
15.6759 15.6759 15.8797 15.8797 15.9642 15.9642 16.0396 16.0396
16.1400 16.1400 16.3882 16.3882 16.4523 16.4523 16.6270 16.6270
16.6805 16.6805 16.7195 16.7195 16.7941 16.7941 16.8476 16.8476
17.1171 17.1171 17.3613 17.3613 17.4175 17.4175 17.5481 17.5481
17.5564 17.5564 17.7102 17.7102 17.8465 17.8465 17.8797 17.8797
17.9465 17.9465 17.9726 17.9726 18.0650 18.0650 18.3376 18.3376
18.4457 18.4457 18.4680 18.4680 18.6339 18.6339 18.9698 18.9698
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 0.5982 0.5982
0.4466 0.4466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.0000 ( 5892 PWs) bands (ev):
-43.4434 -43.4434 -43.4159 -43.4159 -43.4015 -43.4015 -43.3737 -43.3737
-19.2962 -19.2962 -19.2385 -19.2385 -19.2145 -19.2145 -19.1507 -19.1507
-16.9326 -16.9326 -16.8677 -16.8677 -16.8236 -16.8236 -16.7344 -16.7344
-16.6935 -16.6935 -16.6029 -16.6029 -16.5553 -16.5553 -16.5022 -16.5022
11.4552 11.4552 11.7807 11.7807 12.3196 12.3196 12.3973 12.3973
12.8424 12.8424 13.2346 13.2346 13.2839 13.2839 13.2997 13.2997
13.4969 13.4969 14.0442 14.0442 14.1813 14.1813 14.2030 14.2030
14.4183 14.4183 14.4195 14.4195 14.4762 14.4762 14.5639 14.5639
14.6174 14.6174 14.6319 14.6319 14.6799 14.6799 14.7173 14.7173
14.7920 14.7920 14.8688 14.8688 14.9271 14.9271 15.0030 15.0030
15.2112 15.2112 15.2666 15.2666 15.3061 15.3061 15.3500 15.3500
15.4482 15.4482 15.4783 15.4783 15.5659 15.5659 15.7512 15.7512
15.7983 15.7983 15.9479 15.9479 16.6924 16.6924 16.7674 16.7674
17.0293 17.0293 17.0789 17.0789 17.0872 17.0872 17.1421 17.1421
17.1530 17.1530 17.3303 17.3303 17.3437 17.3437 17.3962 17.3962
17.4370 17.4370 17.4661 17.4661 17.5648 17.5648 17.6216 17.6216
18.0475 18.0475 18.1180 18.1180 18.1448 18.1448 18.2570 18.2570
18.3941 18.3941 18.4787 18.4787 18.5896 18.5896 18.6631 18.6631
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
0.9998 0.9998 0.9984 0.9984 0.3035 0.3035 0.0067 0.0067
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5774 0.2006 ( 5876 PWs) bands (ev):
-43.4389 -43.4389 -43.4269 -43.4269 -43.3902 -43.3902 -43.3781 -43.3781
-19.2872 -19.2872 -19.2632 -19.2632 -19.1881 -19.1881 -19.1611 -19.1611
-16.9233 -16.9233 -16.8943 -16.8943 -16.7954 -16.7954 -16.7483 -16.7483
-16.6771 -16.6771 -16.6285 -16.6285 -16.5349 -16.5349 -16.5105 -16.5105
11.6352 11.6352 11.9373 11.9373 12.1307 12.1307 12.4149 12.4149
13.0130 13.0130 13.0894 13.0894 13.1458 13.1458 13.1961 13.1961
13.5000 13.5000 14.0340 14.0340 14.0946 14.0946 14.1279 14.1279
14.3407 14.3407 14.4750 14.4750 14.5437 14.5437 14.5560 14.5560
14.5650 14.5650 14.5694 14.5694 14.6525 14.6525 14.6851 14.6851
14.7941 14.7941 14.8810 14.8810 14.9593 14.9593 15.0347 15.0347
15.0824 15.0824 15.1124 15.1124 15.1478 15.1478 15.3911 15.3911
15.5387 15.5387 15.5979 15.5979 15.6508 15.6508 15.7434 15.7434
16.1008 16.1008 16.3324 16.3324 16.5477 16.5477 16.6599 16.6599
16.7710 16.7710 16.8770 16.8770 16.9723 16.9723 17.0228 17.0228
17.2297 17.2297 17.3172 17.3172 17.3595 17.3595 17.4471 17.4471
17.4859 17.4859 17.6403 17.6403 17.6784 17.6784 17.7498 17.7498
17.9209 17.9209 18.0681 18.0681 18.1876 18.1876 18.3237 18.3237
18.5154 18.5154 18.5390 18.5390 18.7151 18.7151 18.8674 18.8674
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 0.9996 0.9996
0.9931 0.9931 0.0017 0.0017 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 0.0000 0.0000
k = 0.1667 0.2887-0.0000 ( 5870 PWs) bands (ev):
-43.4575 -43.4575 -43.4154 -43.4154 -43.4019 -43.4019 -43.3594 -43.3594
-19.3245 -19.3245 -19.2459 -19.2459 -19.2058 -19.2058 -19.1146 -19.1146
-16.9263 -16.9263 -16.8757 -16.8757 -16.8489 -16.8489 -16.7272 -16.7272
-16.6951 -16.6951 -16.5880 -16.5880 -16.5488 -16.5488 -16.5088 -16.5088
10.1743 10.1743 11.9050 11.9050 12.5291 12.5291 12.5346 12.5346
12.7488 12.7488 12.9526 12.9526 13.2056 13.2056 13.3792 13.3792
13.5978 13.5978 13.6253 13.6253 13.8948 13.8948 14.0650 14.0650
14.1046 14.1046 14.3605 14.3605 14.3950 14.3950 14.6047 14.6047
14.7357 14.7357 14.7565 14.7565 14.7763 14.7763 14.8081 14.8081
14.8176 14.8176 14.9826 14.9826 14.9972 14.9972 15.0090 15.0090
15.1634 15.1634 15.3198 15.3198 15.3663 15.3663 15.5308 15.5308
15.6500 15.6500 15.6895 15.6895 15.8788 15.8788 16.0919 16.0919
16.2119 16.2119 16.4037 16.4037 16.5997 16.5997 16.7004 16.7004
16.7229 16.7229 16.7899 16.7899 16.8549 16.8549 16.8924 16.8924
16.9353 16.9353 17.0753 17.0753 17.5425 17.5425 17.6227 17.6227
17.6663 17.6663 17.6781 17.6781 17.7323 17.7323 17.7666 17.7666
18.1385 18.1385 18.1666 18.1666 18.3065 18.3065 18.3714 18.3714
18.4399 18.4399 18.5057 18.5057 18.7101 18.7101 18.7661 18.7661
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 0.6916 0.6916 0.0061 0.0061
0.0003 0.0003 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 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2887 0.2006 ( 5863 PWs) bands (ev):
-43.4510 -43.4510 -43.4337 -43.4337 -43.3834 -43.3834 -43.3659 -43.3659
-19.3123 -19.3123 -19.2792 -19.2792 -19.1693 -19.1693 -19.1298 -19.1298
-16.9241 -16.9241 -16.8730 -16.8730 -16.8419 -16.8419 -16.7707 -16.7707
-16.6532 -16.6532 -16.5899 -16.5899 -16.5552 -16.5552 -16.5108 -16.5108
10.4729 10.4729 11.2403 11.2403 12.6619 12.6619 12.8303 12.8303
12.8993 12.8993 12.9084 12.9084 12.9443 12.9443 13.3844 13.3844
13.6547 13.6547 13.7385 13.7385 13.8130 13.8130 13.9643 13.9643
14.1905 14.1905 14.3646 14.3646 14.4076 14.4076 14.4889 14.4889
14.6475 14.6475 14.6661 14.6661 14.7556 14.7556 14.7890 14.7890
14.8156 14.8156 14.8307 14.8307 15.0437 15.0437 15.0642 15.0642
15.3073 15.3073 15.3346 15.3346 15.5148 15.5148 15.5420 15.5420
15.6919 15.6919 15.7846 15.7846 16.1160 16.1160 16.1350 16.1350
16.2371 16.2371 16.2614 16.2614 16.5182 16.5182 16.5939 16.5939
16.7017 16.7017 16.7429 16.7429 16.8072 16.8072 16.8370 16.8370
17.0030 17.0030 17.1763 17.1763 17.4504 17.4504 17.5318 17.5318
17.6138 17.6138 17.7547 17.7547 17.7854 17.7854 17.8372 17.8372
17.9318 17.9318 18.2373 18.2373 18.2519 18.2519 18.3602 18.3602
18.5087 18.5087 18.6268 18.6268 18.6973 18.6973 18.7997 18.7997
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 0.9995 0.9995 0.8310 0.8310
0.0117 0.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 5869 PWs) bands (ev):
-43.4433 -43.4433 -43.4156 -43.4156 -43.4015 -43.4015 -43.3736 -43.3736
-19.2963 -19.2963 -19.2389 -19.2389 -19.2140 -19.2140 -19.1504 -19.1504
-16.9404 -16.9404 -16.8543 -16.8543 -16.8289 -16.8289 -16.7245 -16.7245
-16.7022 -16.7022 -16.5998 -16.5998 -16.5665 -16.5665 -16.4951 -16.4951
11.1747 11.1747 12.1741 12.1741 12.3712 12.3712 12.5511 12.5511
12.8889 12.8889 13.0701 13.0701 13.1216 13.1216 13.2884 13.2884
13.3840 13.3840 13.8474 13.8474 14.2084 14.2084 14.2210 14.2210
14.2789 14.2789 14.3850 14.3850 14.4367 14.4367 14.6289 14.6289
14.6439 14.6439 14.7090 14.7090 14.7816 14.7816 14.8558 14.8558
14.8737 14.8737 14.8990 14.8990 15.0055 15.0055 15.0644 15.0644
15.1712 15.1712 15.2222 15.2222 15.2452 15.2452 15.4784 15.4784
15.5016 15.5016 15.5453 15.5453 15.5513 15.5513 15.7302 15.7302
15.8360 15.8360 15.8954 15.8954 16.5227 16.5227 16.6274 16.6274
16.7612 16.7612 16.8211 16.8211 16.9544 16.9544 17.1079 17.1079
17.2357 17.2357 17.3059 17.3059 17.3830 17.3830 17.4323 17.4323
17.5942 17.5942 17.6688 17.6688 17.7917 17.7917 17.8740 17.8740
18.0120 18.0120 18.1958 18.1958 18.2929 18.2929 18.3761 18.3761
18.4164 18.4164 18.6053 18.6053 18.6915 18.6915 18.7504 18.7504
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 0.9999 0.9999
0.0479 0.0479 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.4811 0.2006 ( 5871 PWs) bands (ev):
-43.4389 -43.4389 -43.4270 -43.4270 -43.3901 -43.3901 -43.3781 -43.3781
-19.2875 -19.2875 -19.2633 -19.2633 -19.1881 -19.1881 -19.1607 -19.1607
-16.9402 -16.9402 -16.8636 -16.8636 -16.8173 -16.8173 -16.7331 -16.7331
-16.6896 -16.6896 -16.6105 -16.6105 -16.5627 -16.5627 -16.4951 -16.4951
11.4083 11.4083 11.9369 11.9369 12.3971 12.3971 12.5991 12.5991
12.9704 12.9704 13.0215 13.0215 13.1016 13.1016 13.2218 13.2218
13.5298 13.5298 13.8318 13.8318 14.0315 14.0315 14.1794 14.1794
14.2813 14.2813 14.3556 14.3556 14.5108 14.5108 14.5455 14.5455
14.5886 14.5886 14.6322 14.6322 14.7223 14.7223 14.7891 14.7891
14.8211 14.8211 14.8863 14.8863 14.9993 14.9993 15.0228 15.0228
15.0918 15.0918 15.1463 15.1463 15.1926 15.1926 15.3817 15.3817
15.5883 15.5883 15.5968 15.5968 15.6763 15.6763 15.9363 15.9363
16.0717 16.0717 16.1996 16.1996 16.4518 16.4518 16.5224 16.5224
16.6547 16.6547 16.7504 16.7504 16.9692 16.9692 17.0269 17.0269
17.0878 17.0878 17.2918 17.2918 17.4882 17.4882 17.5395 17.5395
17.6293 17.6293 17.7100 17.7100 17.7593 17.7593 17.9158 17.9158
18.0026 18.0026 18.1225 18.1225 18.2159 18.2159 18.3396 18.3396
18.3637 18.3637 18.4836 18.4836 18.7226 18.7226 18.9073 18.9073
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 0.9919 0.9919 0.7372 0.7372
0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 ( 5886 PWs) bands (ev):
-43.4294 -43.4294 -43.4294 -43.4294 -43.3878 -43.3878 -43.3878 -43.3878
-19.2708 -19.2708 -19.2650 -19.2650 -19.1876 -19.1876 -19.1795 -19.1795
-16.9497 -16.9497 -16.8361 -16.8361 -16.8254 -16.8254 -16.7235 -16.7235
-16.7058 -16.7058 -16.5983 -16.5983 -16.5842 -16.5842 -16.4866 -16.4866
11.7886 11.7886 12.2698 12.2698 12.2931 12.2931 12.7104 12.7104
12.9476 12.9476 12.9665 12.9665 12.9708 12.9708 13.1895 13.1895
13.1925 13.1925 13.6200 13.6200 14.2608 14.2608 14.2624 14.2624
14.3942 14.3942 14.4603 14.4603 14.4810 14.4810 14.6374 14.6374
14.6460 14.6460 14.7527 14.7527 14.7858 14.7858 14.8753 14.8753
14.8914 14.8914 14.9865 14.9865 15.2005 15.2005 15.2698 15.2698
15.2722 15.2722 15.2873 15.2873 15.3302 15.3302 15.3445 15.3445
15.3475 15.3475 15.3774 15.3774 15.4975 15.4975 15.5030 15.5030
15.5692 15.5692 16.0321 16.0321 16.3894 16.3894 16.4457 16.4457
16.5030 16.5030 16.6737 16.6737 16.6907 16.6907 16.9614 16.9614
17.6009 17.6009 17.6030 17.6030 17.6303 17.6303 17.6437 17.6437
17.6739 17.6739 17.7622 17.7622 17.7919 17.7919 18.0256 18.0256
18.0835 18.0835 18.1219 18.1219 18.3233 18.3233 18.4148 18.4148
18.4980 18.4980 18.5210 18.5210 18.5406 18.5406 18.6341 18.6341
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
0.0298 0.0298 0.0257 0.0257 0.0035 0.0035 0.0013 0.0013
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.2006 ( 5886 PWs) bands (ev):
-43.4295 -43.4295 -43.4295 -43.4295 -43.3877 -43.3877 -43.3877 -43.3877
-19.2707 -19.2707 -19.2645 -19.2645 -19.1876 -19.1876 -19.1800 -19.1800
-16.9520 -16.9520 -16.8356 -16.8356 -16.8248 -16.8248 -16.7147 -16.7147
-16.7063 -16.7063 -16.6074 -16.6074 -16.5848 -16.5848 -16.4843 -16.4843
11.9267 11.9267 12.2899 12.2899 12.4701 12.4701 12.4951 12.4951
12.9128 12.9128 12.9196 12.9196 13.1205 13.1205 13.1236 13.1236
13.4387 13.4387 13.6789 13.6789 14.0850 14.0850 14.0866 14.0866
14.2909 14.2909 14.3989 14.3989 14.5238 14.5238 14.5360 14.5360
14.7248 14.7248 14.7259 14.7259 14.7690 14.7690 14.7726 14.7726
14.7898 14.7898 14.8038 14.8038 15.0291 15.0291 15.0327 15.0327
15.0874 15.0874 15.0881 15.0881 15.3158 15.3158 15.3254 15.3254
15.3296 15.3296 15.4540 15.4540 15.6911 15.6911 16.0284 16.0284
16.0406 16.0406 16.1958 16.1958 16.2887 16.2887 16.4390 16.4390
16.4493 16.4493 16.6781 16.6781 16.9337 16.9337 17.0009 17.0009
17.2511 17.2511 17.2649 17.2649 17.6868 17.6868 17.7037 17.7037
17.7571 17.7571 17.8055 17.8055 17.8076 17.8076 17.9050 17.9050
18.0874 18.0874 18.1231 18.1231 18.2599 18.2599 18.3544 18.3544
18.3714 18.3714 18.4704 18.4704 18.7595 18.7595 18.8060 18.8060
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 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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1925-0.2006 ( 5848 PWs) bands (ev):
-43.4593 -43.4593 -43.4406 -43.4406 -43.3765 -43.3765 -43.3573 -43.3573
-19.3291 -19.3291 -19.2938 -19.2938 -19.1513 -19.1513 -19.1075 -19.1075
-16.9051 -16.9051 -16.8859 -16.8859 -16.8574 -16.8574 -16.8016 -16.8016
-16.6231 -16.6231 -16.5769 -16.5769 -16.5458 -16.5458 -16.5296 -16.5296
9.9103 9.9103 10.7749 10.7749 12.6642 12.6642 12.7722 12.7722
12.8166 12.8166 12.9702 12.9702 13.0789 13.0789 13.2119 13.2119
13.3793 13.3793 13.4353 13.4353 13.8079 13.8079 14.0920 14.0920
14.2787 14.2787 14.4015 14.4015 14.4517 14.4517 14.5601 14.5601
14.5830 14.5830 14.5950 14.5950 14.7368 14.7368 14.7870 14.7870
14.8281 14.8281 14.8738 14.8738 14.9082 14.9082 15.0172 15.0172
15.0761 15.0761 15.4351 15.4351 15.7752 15.7752 15.8245 15.8245
15.9532 15.9532 16.0292 16.0292 16.2026 16.2026 16.3394 16.3394
16.3966 16.3966 16.5534 16.5534 16.5853 16.5853 16.6484 16.6484
16.7102 16.7102 16.7534 16.7534 16.8388 16.8388 16.9329 16.9329
17.0384 17.0384 17.3373 17.3373 17.3552 17.3552 17.3868 17.3868
17.5517 17.5517 17.6331 17.6331 17.6970 17.6970 17.7538 17.7538
18.1075 18.1075 18.2489 18.2489 18.3210 18.3210 18.3488 18.3488
18.4908 18.4908 18.6208 18.6208 18.6323 18.6323 18.7311 18.7311
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
0.5329 0.5329 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.3849-0.2006 ( 5859 PWs) bands (ev):
-43.4475 -43.4475 -43.4311 -43.4311 -43.3858 -43.3858 -43.3694 -43.3694
-19.3054 -19.3054 -19.2737 -19.2737 -19.1758 -19.1758 -19.1387 -19.1387
-16.9177 -16.9177 -16.8928 -16.8928 -16.8194 -16.8194 -16.7660 -16.7660
-16.6584 -16.6584 -16.6087 -16.6087 -16.5373 -16.5373 -16.5162 -16.5162
10.7332 10.7332 11.4429 11.4429 12.5087 12.5087 12.6454 12.6454
12.9410 12.9410 13.0191 13.0191 13.2974 13.2974 13.3246 13.3246
13.5046 13.5046 13.7871 13.7871 13.8147 13.8147 13.9410 13.9410
14.3391 14.3391 14.4167 14.4167 14.4488 14.4488 14.4579 14.4579
14.5881 14.5881 14.6795 14.6795 14.7039 14.7039 14.8468 14.8468
14.9015 14.9015 14.9108 14.9108 14.9339 14.9339 15.0541 15.0541
15.1795 15.1795 15.2334 15.2334 15.3081 15.3081 15.4381 15.4381
15.6759 15.6759 15.8797 15.8797 15.9642 15.9642 16.0396 16.0396
16.1400 16.1400 16.3882 16.3882 16.4523 16.4523 16.6270 16.6270
16.6805 16.6805 16.7195 16.7195 16.7941 16.7941 16.8476 16.8476
17.1171 17.1171 17.3613 17.3613 17.4175 17.4175 17.5481 17.5481
17.5564 17.5564 17.7102 17.7102 17.8465 17.8465 17.8797 17.8797
17.9466 17.9466 17.9726 17.9726 18.0650 18.0650 18.3376 18.3376
18.4457 18.4457 18.4680 18.4680 18.6339 18.6339 18.9698 18.9698
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 0.5982 0.5982
0.4466 0.4466 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.2006 ( 5871 PWs) bands (ev):
-43.4389 -43.4389 -43.4270 -43.4270 -43.3901 -43.3901 -43.3781 -43.3781
-19.2875 -19.2875 -19.2633 -19.2633 -19.1881 -19.1881 -19.1607 -19.1607
-16.9402 -16.9402 -16.8636 -16.8636 -16.8173 -16.8173 -16.7331 -16.7331
-16.6896 -16.6896 -16.6105 -16.6105 -16.5627 -16.5627 -16.4951 -16.4951
11.4083 11.4083 11.9369 11.9369 12.3971 12.3971 12.5991 12.5991
12.9704 12.9704 13.0215 13.0215 13.1016 13.1016 13.2218 13.2218
13.5298 13.5298 13.8318 13.8318 14.0315 14.0315 14.1794 14.1794
14.2814 14.2814 14.3556 14.3556 14.5108 14.5108 14.5455 14.5455
14.5886 14.5886 14.6322 14.6322 14.7223 14.7223 14.7891 14.7891
14.8211 14.8211 14.8863 14.8863 14.9993 14.9993 15.0228 15.0228
15.0918 15.0918 15.1463 15.1463 15.1926 15.1926 15.3817 15.3817
15.5883 15.5883 15.5968 15.5968 15.6763 15.6763 15.9363 15.9363
16.0717 16.0717 16.1996 16.1996 16.4518 16.4518 16.5224 16.5224
16.6547 16.6547 16.7504 16.7504 16.9692 16.9692 17.0269 17.0269
17.0878 17.0878 17.2918 17.2918 17.4882 17.4882 17.5395 17.5395
17.6293 17.6293 17.7100 17.7100 17.7593 17.7593 17.9158 17.9158
18.0026 18.0026 18.1225 18.1225 18.2159 18.2159 18.3396 18.3396
18.3637 18.3637 18.4836 18.4836 18.7226 18.7226 18.9073 18.9073
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 0.9919 0.9919 0.7372 0.7372
0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 17.5535 ev
! total energy = -1048.13531023 Ry
Harris-Foulkes estimate = -1048.13531023 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -23.60505767 Ry
hartree contribution = 133.98311018 Ry
xc contribution = -323.99922961 Ry
ewald contribution = -834.51290405 Ry
smearing contrib. (-TS) = -0.00122908 Ry
convergence has been achieved in 23 iterations
Writing output data file Fe2Mo.save
init_run : 3.97s CPU 4.18s WALL ( 1 calls)
electrons : 207.06s CPU 209.61s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.35s CPU 3.42s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 179.51s CPU 181.66s WALL ( 23 calls)
sum_band : 23.60s CPU 23.84s WALL ( 23 calls)
v_of_rho : 0.12s CPU 0.12s WALL ( 24 calls)
v_h : 0.02s CPU 0.01s WALL ( 24 calls)
v_xc : 0.10s CPU 0.11s WALL ( 24 calls)
newd : 3.82s CPU 3.86s WALL ( 24 calls)
mix_rho : 0.09s CPU 0.10s WALL ( 23 calls)
Called by c_bands:
init_us_2 : 0.43s CPU 0.43s WALL ( 799 calls)
cegterg : 171.40s CPU 173.20s WALL ( 391 calls)
Called by sum_band:
sum_band:bec : 5.68s CPU 5.72s WALL ( 391 calls)
addusdens : 1.60s CPU 1.63s WALL ( 23 calls)
Called by *egterg:
h_psi : 80.95s CPU 82.11s WALL ( 1530 calls)
s_psi : 20.19s CPU 20.16s WALL ( 1530 calls)
g_psi : 0.23s CPU 0.18s WALL ( 1122 calls)
cdiaghg : 51.71s CPU 52.35s WALL ( 1513 calls)
cegterg:over : 7.60s CPU 7.55s WALL ( 1122 calls)
cegterg:upda : 5.67s CPU 5.75s WALL ( 1122 calls)
cegterg:last : 2.94s CPU 2.98s WALL ( 419 calls)
cdiaghg:chol : 3.30s CPU 3.37s WALL ( 1513 calls)
cdiaghg:inve : 2.56s CPU 2.58s WALL ( 1513 calls)
cdiaghg:para : 4.68s CPU 4.64s WALL ( 3026 calls)
Called by h_psi:
h_psi:vloc : 52.24s CPU 53.21s WALL ( 1530 calls)
h_psi:vnl : 28.41s CPU 28.56s WALL ( 1530 calls)
add_vuspsi : 15.92s CPU 15.94s WALL ( 1530 calls)
General routines
calbec : 17.31s CPU 17.49s WALL ( 1921 calls)
fft : 0.24s CPU 0.24s WALL ( 728 calls)
ffts : 0.05s CPU 0.03s WALL ( 188 calls)
fftw : 57.88s CPU 58.89s WALL ( 699260 calls)
interpolate : 0.11s CPU 0.10s WALL ( 188 calls)
Parallel routines
fft_scatter : 22.18s CPU 22.86s WALL ( 700176 calls)
PWSCF : 3m35.32s CPU 3m39.75s WALL
This run was terminated on: 18: 9: 3 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=