Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:16:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 58 58 16 1767 1767 265
Max 61 61 17 1768 1768 269
Sum 2107 2107 595 63615 63615 9577
bravais-lattice index = 14
lattice parameter (alat) = 8.6054 a.u.
unit-cell volume = 450.6030 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 46.00
number of Kohn-Sham states= 56
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.605373 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for In read from file:
/users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf
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 1241 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 Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Rh read from file:
/users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c
Pseudo is Ultrasoft + core correction, Zval = 17.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1233 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
In 13.00 114.81800 In( 1.00)
Li 3.00 6.94100 Li( 1.00)
Rh 17.00 102.90550 Rh( 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 )
( 1 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) = ( -1 1 0 )
( -1 0 0 )
( -1 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) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 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) = ( 0 -1 0 )
( -1 0 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) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -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 )
( -1 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) = ( 1 -1 0 )
( 1 0 0 )
( 1 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) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -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) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309
k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927
k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927
k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927
k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927
k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927
k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927
k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927
k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927
k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927
k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927
k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927
k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927
k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927
k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927
k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927
k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927
k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927
k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927
k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927
k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927
k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927
k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854
k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927
k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854
k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854
k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854
k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854
k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854
k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854
k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854
k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854
k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854
k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854
k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854
k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854
k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927
k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854
k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854
k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927
k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309
k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927
k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927
k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927
k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927
k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927
k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927
k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927
k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927
k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927
k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927
k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927
k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927
k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927
k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927
k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927
k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927
k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927
k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927
k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927
k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927
k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927
k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854
k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927
k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854
k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854
k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854
k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854
k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854
k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854
k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854
k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854
k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854
k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854
k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854
k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854
k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927
k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854
k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854
k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927
k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854
Dense grid: 63615 G-vectors FFT dimensions: ( 60, 60, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.39 Mb ( 460, 56)
NL pseudopotentials 0.41 Mb ( 230, 116)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.01 Mb ( 1768)
G-vector shells 0.00 Mb ( 433)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.57 Mb ( 460, 224)
Each subspace H/S matrix 0.05 Mb ( 56, 56)
Each <psi_i|beta_j> matrix 0.20 Mb ( 116, 2, 56)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Initial potential from superposition of free atoms
starting charge 45.98904, renormalised to 46.00000
Starting wfc are 66 randomized atomic wfcs
total cpu time spent up to now is 5.4 secs
per-process dynamical memory: 50.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.5
total cpu time spent up to now is 13.5 secs
total energy = -521.25393892 Ry
Harris-Foulkes estimate = -521.96794909 Ry
estimated scf accuracy < 0.83301133 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-03, avg # of iterations = 3.6
total cpu time spent up to now is 23.6 secs
total energy = -520.49796029 Ry
Harris-Foulkes estimate = -523.11375695 Ry
estimated scf accuracy < 9.65349252 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-03, avg # of iterations = 3.1
total cpu time spent up to now is 32.5 secs
total energy = -521.80480241 Ry
Harris-Foulkes estimate = -521.81624390 Ry
estimated scf accuracy < 0.04294883 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.34E-05, avg # of iterations = 1.6
total cpu time spent up to now is 39.1 secs
total energy = -521.80556157 Ry
Harris-Foulkes estimate = -521.80850460 Ry
estimated scf accuracy < 0.00736057 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 2.9
total cpu time spent up to now is 47.0 secs
total energy = -521.80729836 Ry
Harris-Foulkes estimate = -521.80751174 Ry
estimated scf accuracy < 0.00068983 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-06, avg # of iterations = 2.1
total cpu time spent up to now is 54.2 secs
total energy = -521.80737760 Ry
Harris-Foulkes estimate = -521.80738824 Ry
estimated scf accuracy < 0.00002609 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.67E-08, avg # of iterations = 3.0
total cpu time spent up to now is 62.7 secs
total energy = -521.80738583 Ry
Harris-Foulkes estimate = -521.80738716 Ry
estimated scf accuracy < 0.00000387 Ry
iteration # 8 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.41E-09, avg # of iterations = 2.0
total cpu time spent up to now is 70.0 secs
total energy = -521.80738661 Ry
Harris-Foulkes estimate = -521.80738662 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 9 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-10, avg # of iterations = 3.2
total cpu time spent up to now is 79.5 secs
total energy = -521.80738662 Ry
Harris-Foulkes estimate = -521.80738663 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.46E-11, avg # of iterations = 2.0
total cpu time spent up to now is 86.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7823 PWs) bands (ev):
-64.2011 -64.2011 -34.8284 -34.8284 -32.8797 -32.8797 -30.9354 -30.9354
-30.9354 -30.9354 -1.4464 -1.4464 -1.4464 -1.4464 -1.3720 -1.3720
-1.3720 -1.3720 -0.6897 -0.6897 -0.5761 -0.5761 -0.5761 -0.5761
-0.3476 -0.3476 -0.2758 -0.2758 -0.2758 -0.2758 4.0849 4.0849
10.3640 10.3640 10.3934 10.3934 10.3934 10.3934 11.8696 11.8696
11.8696 11.8696 14.2755 14.2755 16.8284 16.8285 16.9251 16.9251
16.9251 16.9251 17.3075 17.3075 17.5469 17.5469 17.5469 17.5469
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 0.0000 0.0000 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 0.1750 ( 7934 PWs) bands (ev):
-64.2011 -64.2011 -34.8284 -34.8284 -32.8797 -32.8797 -30.9355 -30.9355
-30.9354 -30.9354 -1.4322 -1.4322 -1.4285 -1.4285 -1.3684 -1.3684
-1.3652 -1.3652 -0.6746 -0.6746 -0.5727 -0.5727 -0.5718 -0.5718
-0.3603 -0.3603 -0.3057 -0.3057 -0.3020 -0.3020 4.3143 4.3143
9.8727 9.8727 10.4731 10.4731 10.4795 10.4795 11.7642 11.7642
11.8049 11.8049 14.3374 14.3374 15.6033 15.6033 16.4149 16.4149
16.4860 16.4860 17.2100 17.2100 17.5832 17.5832 17.6751 17.6751
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 0.0000 0.0000 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 0.3499 ( 7955 PWs) bands (ev):
-64.2011 -64.2011 -34.8285 -34.8285 -32.8797 -32.8797 -30.9359 -30.9359
-30.9354 -30.9354 -1.3982 -1.3982 -1.3865 -1.3865 -1.3573 -1.3573
-1.3504 -1.3504 -0.6279 -0.6279 -0.5630 -0.5630 -0.5552 -0.5552
-0.4012 -0.4012 -0.3820 -0.3820 -0.3689 -0.3689 4.9837 4.9837
8.7895 8.7895 10.6032 10.6032 10.6828 10.6828 11.6407 11.6407
11.7745 11.7745 12.9827 12.9827 15.5452 15.5452 15.8010 15.8010
15.9234 15.9234 16.9793 16.9793 17.1250 17.1250 17.6461 17.6461
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 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 0.5249 ( 7966 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9362 -30.9362
-30.9355 -30.9355 -1.3673 -1.3673 -1.3582 -1.3582 -1.3406 -1.3406
-1.3375 -1.3375 -0.5572 -0.5572 -0.5358 -0.5358 -0.5179 -0.5179
-0.4717 -0.4717 -0.4652 -0.4652 -0.4479 -0.4479 5.9800 5.9800
7.5561 7.5561 10.6250 10.6250 10.7443 10.7443 11.6905 11.6905
11.9266 11.9266 12.0574 12.0574 14.8330 14.8330 15.1872 15.1872
16.3724 16.3724 16.8672 16.8672 16.8678 16.8678 17.5918 17.5918
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 7934 PWs) bands (ev):
-64.2011 -64.2011 -34.8284 -34.8284 -32.8797 -32.8797 -30.9355 -30.9355
-30.9354 -30.9354 -1.4322 -1.4322 -1.4285 -1.4285 -1.3684 -1.3684
-1.3652 -1.3652 -0.6746 -0.6746 -0.5727 -0.5727 -0.5718 -0.5718
-0.3603 -0.3603 -0.3057 -0.3057 -0.3020 -0.3020 4.3143 4.3143
9.8727 9.8727 10.4731 10.4731 10.4795 10.4795 11.7642 11.7642
11.8049 11.8049 14.3374 14.3374 15.6033 15.6033 16.4149 16.4149
16.4860 16.4860 17.2100 17.2100 17.5832 17.5832 17.6751 17.6751
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1166 ( 7919 PWs) bands (ev):
-64.2011 -64.2011 -34.8284 -34.8284 -32.8797 -32.8797 -30.9355 -30.9355
-30.9354 -30.9354 -1.4420 -1.4420 -1.4118 -1.4118 -1.3689 -1.3689
-1.3634 -1.3634 -0.6708 -0.6708 -0.5765 -0.5765 -0.5644 -0.5644
-0.3623 -0.3623 -0.3449 -0.3449 -0.2766 -0.2766 4.3931 4.3931
9.9326 9.9326 10.4110 10.4110 10.4293 10.4293 11.6107 11.6107
11.8676 11.8676 14.6192 14.6192 15.3201 15.3201 15.3220 15.3220
16.3514 16.3514 17.1881 17.1881 17.9524 17.9524 18.0983 18.0983
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 7941 PWs) bands (ev):
-64.2011 -64.2011 -34.8285 -34.8285 -32.8797 -32.8797 -30.9358 -30.9358
-30.9355 -30.9355 -1.4243 -1.4243 -1.3785 -1.3785 -1.3613 -1.3613
-1.3542 -1.3542 -0.6376 -0.6376 -0.5754 -0.5754 -0.5451 -0.5451
-0.4184 -0.4184 -0.3878 -0.3878 -0.3044 -0.3044 4.9237 4.9237
9.1844 9.1844 10.5250 10.5250 10.6177 10.6177 11.3773 11.3773
11.8492 11.8492 13.4292 13.4292 14.4976 14.4976 15.0446 15.0446
15.5948 15.5948 17.6391 17.6391 18.2645 18.2645 18.4876 18.4876
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 7970 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9361 -30.9361
-30.9356 -30.9356 -1.3915 -1.3915 -1.3605 -1.3605 -1.3475 -1.3475
-1.3370 -1.3370 -0.5790 -0.5790 -0.5676 -0.5676 -0.5099 -0.5099
-0.4897 -0.4897 -0.4387 -0.4387 -0.3737 -0.3737 5.8434 5.8434
8.0717 8.0717 10.5659 10.5659 10.6978 10.6978 11.4837 11.4837
11.8653 11.8653 12.1362 12.1362 14.0144 14.0144 14.2588 14.2588
15.9687 15.9687 17.9319 17.9319 18.1015 18.1015 18.9964 18.9964
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 7925 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9356 -30.9356 -1.3736 -1.3736 -1.3648 -1.3648 -1.3342 -1.3342
-1.3334 -1.3334 -0.5545 -0.5545 -0.5434 -0.5434 -0.5165 -0.5165
-0.4908 -0.4908 -0.4463 -0.4463 -0.4411 -0.4411 6.4934 6.4934
7.3577 7.3577 10.4187 10.4187 10.7944 10.7944 11.5519 11.5519
11.8115 11.8115 11.9940 11.9940 13.5801 13.5801 14.3538 14.3538
16.2697 16.2697 17.6343 17.6343 17.7956 17.7956 19.2684 19.2684
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 0.9992 0.9992 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 7945 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9360 -30.9360
-30.9355 -30.9355 -1.3985 -1.3985 -1.3599 -1.3599 -1.3523 -1.3523
-1.3426 -1.3426 -0.5979 -0.5979 -0.5664 -0.5664 -0.5282 -0.5282
-0.4572 -0.4572 -0.4229 -0.4229 -0.3680 -0.3680 5.4970 5.4970
8.4243 8.4243 10.3469 10.3469 10.9135 10.9135 11.4437 11.4437
11.8974 11.8974 12.4684 12.4684 13.6409 13.6409 15.3299 15.3299
16.5099 16.5099 17.0006 17.0006 17.6332 17.6332 19.4224 19.4224
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 0.9326 0.9326 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 7924 PWs) bands (ev):
-64.2011 -64.2011 -34.8285 -34.8285 -32.8797 -32.8797 -30.9357 -30.9357
-30.9354 -30.9354 -1.4239 -1.4239 -1.3937 -1.3937 -1.3638 -1.3638
-1.3563 -1.3563 -0.6497 -0.6497 -0.5722 -0.5722 -0.5583 -0.5583
-0.3802 -0.3802 -0.3746 -0.3746 -0.3133 -0.3133 4.6940 4.6940
9.3626 9.3626 10.3680 10.3680 10.7198 10.7198 11.5412 11.5412
11.8301 11.8301 14.0083 14.0083 14.1921 14.1921 16.0884 16.0884
16.5256 16.5256 17.0028 17.0028 17.7851 17.7851 18.0752 18.0752
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 7955 PWs) bands (ev):
-64.2011 -64.2011 -34.8285 -34.8285 -32.8797 -32.8797 -30.9359 -30.9359
-30.9354 -30.9354 -1.3982 -1.3982 -1.3865 -1.3865 -1.3573 -1.3573
-1.3504 -1.3504 -0.6279 -0.6279 -0.5630 -0.5630 -0.5552 -0.5552
-0.4012 -0.4012 -0.3820 -0.3820 -0.3689 -0.3689 4.9837 4.9837
8.7895 8.7895 10.6032 10.6032 10.6828 10.6828 11.6407 11.6407
11.7745 11.7745 12.9827 12.9827 15.5452 15.5452 15.8010 15.8010
15.9234 15.9234 16.9793 16.9793 17.1250 17.1250 17.6461 17.6461
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 7941 PWs) bands (ev):
-64.2011 -64.2011 -34.8285 -34.8285 -32.8797 -32.8797 -30.9358 -30.9358
-30.9355 -30.9355 -1.4243 -1.4243 -1.3785 -1.3785 -1.3613 -1.3613
-1.3542 -1.3542 -0.6376 -0.6376 -0.5754 -0.5754 -0.5451 -0.5451
-0.4184 -0.4184 -0.3878 -0.3878 -0.3044 -0.3044 4.9237 4.9237
9.1844 9.1844 10.5250 10.5250 10.6177 10.6177 11.3773 11.3773
11.8492 11.8492 13.4292 13.4292 14.4976 14.4976 15.0446 15.0446
15.5948 15.5948 17.6391 17.6391 18.2645 18.2645 18.4876 18.4876
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 7976 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8797 -32.8797 -30.9360 -30.9360
-30.9356 -30.9356 -1.4329 -1.4329 -1.3742 -1.3742 -1.3619 -1.3619
-1.3443 -1.3443 -0.6244 -0.6244 -0.5823 -0.5823 -0.5216 -0.5216
-0.4778 -0.4778 -0.3891 -0.3891 -0.2759 -0.2759 5.3166 5.3166
9.2406 9.2406 10.6025 10.6025 10.6047 10.6047 10.8477 10.8477
11.8697 11.8697 13.4584 13.4584 13.5356 13.5356 13.8004 13.8004
14.9771 14.9771 17.3533 17.3533 19.3635 19.3635 19.6113 19.6113
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 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 7971 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9357 -30.9357 -1.4178 -1.4178 -1.3714 -1.3714 -1.3636 -1.3636
-1.3271 -1.3271 -0.5913 -0.5913 -0.5837 -0.5837 -0.5299 -0.5299
-0.4879 -0.4879 -0.4128 -0.4128 -0.3014 -0.3014 6.1172 6.1172
8.6555 8.6555 10.1475 10.1475 10.8091 10.8091 10.9568 10.9568
11.8508 11.8508 12.2022 12.2022 12.9500 12.9500 13.2704 13.2704
15.4535 15.4535 17.8714 17.8714 19.7696 19.7696 20.0131 20.0131
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 7978 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9358 -30.9358 -1.3945 -1.3945 -1.3794 -1.3794 -1.3435 -1.3435
-1.3249 -1.3249 -0.5851 -0.5851 -0.5587 -0.5587 -0.5392 -0.5392
-0.4576 -0.4576 -0.4436 -0.4436 -0.3661 -0.3661 7.1099 7.1099
7.6762 7.6762 9.7054 9.7054 10.9470 10.9470 11.0531 11.0531
11.6774 11.6774 11.9743 11.9743 12.7724 12.7724 13.2060 13.2060
15.9707 15.9707 19.0127 19.0127 19.4369 19.4369 19.6714 19.6714
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 7946 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9361 -30.9361
-30.9357 -30.9357 -1.3949 -1.3949 -1.3653 -1.3653 -1.3379 -1.3379
-1.3320 -1.3320 -0.5771 -0.5771 -0.5625 -0.5625 -0.5056 -0.5056
-0.4958 -0.4958 -0.4281 -0.4281 -0.3962 -0.3962 6.4110 6.4110
8.0331 8.0331 9.8595 9.8595 11.0992 11.0992 11.3432 11.3432
11.4820 11.4820 12.2674 12.2674 12.5516 12.5516 14.1345 14.1345
16.3147 16.3147 18.1030 18.1030 19.0557 19.0557 20.1785 20.1785
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 7945 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9360 -30.9360
-30.9355 -30.9355 -1.3985 -1.3985 -1.3599 -1.3599 -1.3523 -1.3523
-1.3426 -1.3426 -0.5979 -0.5979 -0.5664 -0.5664 -0.5282 -0.5282
-0.4572 -0.4572 -0.4229 -0.4229 -0.3680 -0.3680 5.4970 5.4970
8.4243 8.4243 10.3469 10.3469 10.9135 10.9135 11.4437 11.4437
11.8974 11.8974 12.4684 12.4684 13.6409 13.6409 15.3299 15.3299
16.5099 16.5099 17.0006 17.0006 17.6332 17.6332 19.4224 19.4224
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 0.9326 0.9326 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 7966 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9362 -30.9362
-30.9355 -30.9355 -1.3673 -1.3673 -1.3582 -1.3582 -1.3406 -1.3406
-1.3375 -1.3375 -0.5572 -0.5572 -0.5358 -0.5358 -0.5179 -0.5179
-0.4717 -0.4717 -0.4652 -0.4652 -0.4479 -0.4479 5.9800 5.9800
7.5561 7.5561 10.6250 10.6250 10.7443 10.7443 11.6905 11.6905
11.9266 11.9266 12.0574 12.0574 14.8330 14.8330 15.1872 15.1872
16.3724 16.3724 16.8672 16.8672 16.8678 16.8678 17.5918 17.5918
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 7970 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9361 -30.9361
-30.9356 -30.9356 -1.3915 -1.3915 -1.3605 -1.3605 -1.3475 -1.3475
-1.3370 -1.3370 -0.5790 -0.5790 -0.5676 -0.5676 -0.5099 -0.5099
-0.4897 -0.4897 -0.4387 -0.4387 -0.3737 -0.3737 5.8434 5.8434
8.0717 8.0717 10.5659 10.5659 10.6978 10.6978 11.4837 11.4837
11.8653 11.8653 12.1362 12.1362 14.0144 14.0144 14.2588 14.2588
15.9687 15.9687 17.9319 17.9319 18.1015 18.1015 18.9964 18.9964
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 7971 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9357 -30.9357 -1.4178 -1.4178 -1.3714 -1.3714 -1.3636 -1.3636
-1.3271 -1.3271 -0.5913 -0.5913 -0.5837 -0.5837 -0.5299 -0.5299
-0.4879 -0.4879 -0.4128 -0.4128 -0.3014 -0.3014 6.1172 6.1172
8.6555 8.6555 10.1475 10.1475 10.8091 10.8091 10.9568 10.9568
11.8508 11.8508 12.2022 12.2022 12.9500 12.9500 13.2704 13.2704
15.4535 15.4535 17.8714 17.8714 19.7696 19.7696 20.0131 20.0131
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 7952 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9363 -30.9363
-30.9357 -30.9357 -1.4263 -1.4263 -1.3845 -1.3845 -1.3723 -1.3723
-1.3186 -1.3186 -0.5921 -0.5921 -0.5843 -0.5843 -0.5567 -0.5567
-0.4708 -0.4708 -0.4037 -0.4037 -0.2722 -0.2722 6.7434 6.7434
8.8428 8.8428 9.2403 9.2403 11.0817 11.0817 11.1432 11.1432
11.8534 11.8534 12.0734 12.0734 12.2029 12.2029 12.4966 12.4966
15.1073 15.1073 17.5017 17.5017 21.4714 21.4714 21.7947 21.7947
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 7986 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9363 -30.9363
-30.9358 -30.9358 -1.4160 -1.4160 -1.3884 -1.3884 -1.3629 -1.3629
-1.3177 -1.3177 -0.5943 -0.5943 -0.5667 -0.5667 -0.5650 -0.5650
-0.4552 -0.4552 -0.4202 -0.4202 -0.2980 -0.2980 7.3141 7.3141
8.4383 8.4383 8.8824 8.8824 11.0455 11.0455 11.2034 11.2034
11.6590 11.6590 11.8564 11.8564 12.3118 12.3118 12.5522 12.5522
15.4613 15.4613 17.8990 17.8990 21.1445 21.1445 21.6025 21.6025
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 7978 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9358 -30.9358 -1.3945 -1.3945 -1.3794 -1.3794 -1.3435 -1.3435
-1.3249 -1.3249 -0.5851 -0.5851 -0.5587 -0.5587 -0.5392 -0.5392
-0.4576 -0.4576 -0.4436 -0.4436 -0.3661 -0.3661 7.1099 7.1099
7.6762 7.6762 9.7054 9.7054 10.9470 10.9470 11.0531 11.0531
11.6774 11.6774 11.9743 11.9743 12.7724 12.7724 13.2060 13.2060
15.9707 15.9707 19.0127 19.0127 19.4369 19.4369 19.6714 19.6714
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 7925 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9356 -30.9356 -1.3736 -1.3736 -1.3648 -1.3648 -1.3342 -1.3342
-1.3334 -1.3334 -0.5545 -0.5545 -0.5434 -0.5434 -0.5165 -0.5165
-0.4908 -0.4908 -0.4463 -0.4463 -0.4411 -0.4411 6.4934 6.4934
7.3577 7.3577 10.4187 10.4187 10.7944 10.7944 11.5519 11.5519
11.8115 11.8115 11.9940 11.9940 13.5801 13.5801 14.3538 14.3538
16.2697 16.2697 17.6343 17.6343 17.7956 17.7956 19.2684 19.2684
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 0.9992 0.9992 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 7941 PWs) bands (ev):
-64.2011 -64.2011 -34.8285 -34.8285 -32.8797 -32.8797 -30.9358 -30.9358
-30.9355 -30.9355 -1.4243 -1.4243 -1.3785 -1.3785 -1.3613 -1.3613
-1.3542 -1.3542 -0.6376 -0.6376 -0.5754 -0.5754 -0.5451 -0.5451
-0.4184 -0.4184 -0.3878 -0.3878 -0.3044 -0.3044 4.9237 4.9237
9.1844 9.1844 10.5250 10.5250 10.6177 10.6177 11.3773 11.3773
11.8492 11.8492 13.4292 13.4292 14.4976 14.4976 15.0446 15.0446
15.5948 15.5948 17.6391 17.6391 18.2645 18.2645 18.4876 18.4876
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 7924 PWs) bands (ev):
-64.2011 -64.2011 -34.8285 -34.8285 -32.8797 -32.8797 -30.9357 -30.9357
-30.9354 -30.9354 -1.4239 -1.4239 -1.3937 -1.3937 -1.3638 -1.3638
-1.3563 -1.3563 -0.6497 -0.6497 -0.5722 -0.5722 -0.5583 -0.5583
-0.3802 -0.3802 -0.3746 -0.3746 -0.3133 -0.3133 4.6940 4.6940
9.3626 9.3626 10.3680 10.3680 10.7198 10.7198 11.5412 11.5412
11.8301 11.8301 14.0083 14.0083 14.1921 14.1921 16.0884 16.0884
16.5256 16.5256 17.0028 17.0028 17.7851 17.7851 18.0752 18.0752
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 7965 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9360 -30.9360
-30.9356 -30.9356 -1.4131 -1.4131 -1.3623 -1.3623 -1.3579 -1.3579
-1.3391 -1.3391 -0.6020 -0.6020 -0.5774 -0.5774 -0.5152 -0.5152
-0.4855 -0.4855 -0.4123 -0.4123 -0.3253 -0.3253 5.5934 5.5934
8.7069 8.7069 10.2971 10.2971 10.9642 10.9642 11.0634 11.0634
11.8917 11.8917 12.6057 12.6057 13.0871 13.0871 14.3912 14.3912
16.0773 16.0773 17.8856 17.8856 18.2514 18.2514 19.2926 19.2926
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 7949 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9357 -30.9357 -1.3938 -1.3938 -1.3705 -1.3705 -1.3408 -1.3408
-1.3289 -1.3289 -0.5791 -0.5791 -0.5618 -0.5618 -0.5195 -0.5195
-0.4860 -0.4860 -0.4333 -0.4333 -0.3808 -0.3808 6.5995 6.5995
7.8699 7.8699 10.1427 10.1427 10.6209 10.6209 11.3213 11.3213
11.7162 11.7162 12.0345 12.0345 12.7559 12.7559 13.7041 13.7041
16.7666 16.7666 17.4270 17.4270 19.3523 19.3523 19.9303 19.9303
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 0.1175 0.1175
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 7970 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9361 -30.9361
-30.9356 -30.9356 -1.3915 -1.3915 -1.3605 -1.3605 -1.3475 -1.3475
-1.3370 -1.3370 -0.5790 -0.5790 -0.5676 -0.5676 -0.5099 -0.5099
-0.4897 -0.4897 -0.4387 -0.4387 -0.3737 -0.3737 5.8434 5.8434
8.0717 8.0717 10.5659 10.5659 10.6978 10.6978 11.4837 11.4837
11.8653 11.8653 12.1362 12.1362 14.0144 14.0144 14.2588 14.2588
15.9687 15.9687 17.9319 17.9319 18.1015 18.1015 18.9964 18.9964
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 7945 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9360 -30.9360
-30.9355 -30.9355 -1.3985 -1.3985 -1.3599 -1.3599 -1.3523 -1.3523
-1.3426 -1.3426 -0.5979 -0.5979 -0.5664 -0.5664 -0.5282 -0.5282
-0.4572 -0.4572 -0.4229 -0.4229 -0.3680 -0.3680 5.4970 5.4970
8.4243 8.4243 10.3469 10.3469 10.9135 10.9135 11.4437 11.4437
11.8974 11.8974 12.4684 12.4684 13.6409 13.6409 15.3299 15.3299
16.5099 16.5099 17.0006 17.0006 17.6332 17.6332 19.4224 19.4224
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 0.9326 0.9326 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 7965 PWs) bands (ev):
-64.2011 -64.2011 -34.8286 -34.8286 -32.8796 -32.8796 -30.9360 -30.9360
-30.9356 -30.9356 -1.4131 -1.4131 -1.3623 -1.3623 -1.3579 -1.3579
-1.3391 -1.3391 -0.6020 -0.6020 -0.5774 -0.5774 -0.5152 -0.5152
-0.4855 -0.4855 -0.4123 -0.4123 -0.3253 -0.3253 5.5934 5.5934
8.7069 8.7069 10.2971 10.2971 10.9642 10.9642 11.0634 11.0634
11.8917 11.8917 12.6057 12.6057 13.0871 13.0871 14.3912 14.3912
16.0773 16.0773 17.8856 17.8856 18.2514 18.2514 19.2925 19.2926
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 7971 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9357 -30.9357 -1.4178 -1.4178 -1.3714 -1.3714 -1.3636 -1.3636
-1.3271 -1.3271 -0.5913 -0.5913 -0.5837 -0.5837 -0.5299 -0.5299
-0.4879 -0.4879 -0.4128 -0.4128 -0.3014 -0.3014 6.1172 6.1172
8.6555 8.6555 10.1475 10.1475 10.8091 10.8091 10.9568 10.9568
11.8508 11.8508 12.2022 12.2022 12.9500 12.9500 13.2704 13.2704
15.4535 15.4535 17.8714 17.8714 19.7696 19.7696 20.0131 20.0131
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 7960 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9363 -30.9363
-30.9358 -30.9358 -1.4105 -1.4105 -1.3823 -1.3823 -1.3552 -1.3552
-1.3213 -1.3213 -0.5927 -0.5927 -0.5694 -0.5694 -0.5470 -0.5470
-0.4637 -0.4637 -0.4241 -0.4241 -0.3215 -0.3215 6.9656 6.9656
8.3563 8.3563 9.4835 9.4835 10.4351 10.4351 11.3712 11.3712
11.7255 11.7255 12.0589 12.0589 12.1696 12.1696 13.0466 13.0466
15.9508 15.9508 18.2073 18.2073 19.3313 19.3313 21.5514 21.5514
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 7979 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9358 -30.9358 -1.3999 -1.3999 -1.3829 -1.3829 -1.3382 -1.3382
-1.3276 -1.3276 -0.5907 -0.5907 -0.5713 -0.5713 -0.5166 -0.5166
-0.4820 -0.4820 -0.4068 -0.4068 -0.3756 -0.3756 7.6016 7.6016
7.6831 7.6831 9.4648 9.4648 10.1660 10.1660 11.5083 11.5083
11.6304 11.6304 11.9753 11.9753 12.2859 12.2859 13.1420 13.1420
16.7367 16.7367 18.2481 18.2481 19.2343 19.2343 20.5910 20.5910
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 7949 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9357 -30.9357 -1.3938 -1.3938 -1.3705 -1.3705 -1.3408 -1.3408
-1.3289 -1.3289 -0.5791 -0.5791 -0.5618 -0.5618 -0.5195 -0.5195
-0.4860 -0.4860 -0.4333 -0.4333 -0.3808 -0.3808 6.5995 6.5995
7.8699 7.8699 10.1427 10.1427 10.6209 10.6209 11.3213 11.3213
11.7162 11.7162 12.0345 12.0345 12.7559 12.7559 13.7041 13.7041
16.7666 16.7666 17.4270 17.4270 19.3523 19.3523 19.9303 19.9303
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 0.1174 0.1174
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 7925 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9356 -30.9356 -1.3736 -1.3736 -1.3648 -1.3648 -1.3342 -1.3342
-1.3334 -1.3334 -0.5545 -0.5545 -0.5434 -0.5434 -0.5165 -0.5165
-0.4908 -0.4908 -0.4463 -0.4463 -0.4411 -0.4411 6.4934 6.4934
7.3577 7.3577 10.4187 10.4187 10.7944 10.7944 11.5519 11.5519
11.8115 11.8115 11.9940 11.9940 13.5801 13.5801 14.3538 14.3538
16.2697 16.2697 17.6343 17.6343 17.7956 17.7956 19.2684 19.2684
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 0.9992 0.9992 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 7949 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9357 -30.9357 -1.3938 -1.3938 -1.3705 -1.3705 -1.3408 -1.3408
-1.3289 -1.3289 -0.5791 -0.5791 -0.5618 -0.5618 -0.5195 -0.5195
-0.4860 -0.4860 -0.4333 -0.4333 -0.3808 -0.3808 6.5995 6.5995
7.8699 7.8699 10.1427 10.1427 10.6209 10.6209 11.3213 11.3213
11.7162 11.7162 12.0345 12.0345 12.7559 12.7559 13.7041 13.7041
16.7666 16.7666 17.4270 17.4270 19.3523 19.3523 19.9303 19.9303
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 0.1175 0.1175
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 7960 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9363 -30.9363
-30.9358 -30.9358 -1.4105 -1.4105 -1.3823 -1.3823 -1.3552 -1.3552
-1.3213 -1.3213 -0.5927 -0.5927 -0.5694 -0.5694 -0.5470 -0.5470
-0.4637 -0.4637 -0.4241 -0.4241 -0.3215 -0.3215 6.9656 6.9656
8.3563 8.3563 9.4835 9.4835 10.4351 10.4351 11.3712 11.3712
11.7255 11.7255 12.0589 12.0589 12.1696 12.1696 13.0466 13.0466
15.9508 15.9508 18.2073 18.2073 19.3313 19.3313 21.5514 21.5514
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 7986 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9363 -30.9363
-30.9358 -30.9358 -1.4160 -1.4160 -1.3884 -1.3884 -1.3629 -1.3629
-1.3177 -1.3177 -0.5943 -0.5943 -0.5667 -0.5667 -0.5650 -0.5650
-0.4552 -0.4552 -0.4202 -0.4202 -0.2980 -0.2980 7.3141 7.3141
8.4383 8.4383 8.8824 8.8824 11.0455 11.0455 11.2034 11.2034
11.6590 11.6590 11.8564 11.8564 12.3118 12.3118 12.5522 12.5522
15.4613 15.4613 17.8990 17.8990 21.1445 21.1445 21.6025 21.6025
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 7978 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9358 -30.9358 -1.3945 -1.3945 -1.3794 -1.3794 -1.3435 -1.3435
-1.3249 -1.3249 -0.5851 -0.5851 -0.5587 -0.5587 -0.5392 -0.5392
-0.4576 -0.4576 -0.4436 -0.4436 -0.3661 -0.3661 7.1099 7.1099
7.6762 7.6762 9.7054 9.7054 10.9470 10.9470 11.0531 11.0531
11.6774 11.6774 11.9743 11.9743 12.7724 12.7724 13.2060 13.2060
15.9707 15.9707 19.0127 19.0127 19.4369 19.4369 19.6714 19.6714
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 7949 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9357 -30.9357 -1.3938 -1.3938 -1.3705 -1.3705 -1.3408 -1.3408
-1.3289 -1.3289 -0.5791 -0.5791 -0.5618 -0.5618 -0.5195 -0.5195
-0.4860 -0.4860 -0.4333 -0.4333 -0.3808 -0.3808 6.5995 6.5995
7.8699 7.8699 10.1427 10.1427 10.6209 10.6209 11.3213 11.3213
11.7162 11.7162 12.0345 12.0345 12.7559 12.7559 13.7041 13.7041
16.7666 16.7666 17.4270 17.4270 19.3523 19.3523 19.9303 19.9303
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 0.1175 0.1175
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 7946 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9361 -30.9361
-30.9357 -30.9357 -1.3949 -1.3949 -1.3653 -1.3653 -1.3379 -1.3379
-1.3320 -1.3320 -0.5771 -0.5771 -0.5625 -0.5625 -0.5056 -0.5056
-0.4958 -0.4958 -0.4281 -0.4281 -0.3962 -0.3962 6.4110 6.4110
8.0331 8.0331 9.8595 9.8595 11.0992 11.0992 11.3432 11.3432
11.4821 11.4821 12.2674 12.2674 12.5516 12.5516 14.1345 14.1345
16.3147 16.3147 18.1030 18.1030 19.0557 19.0557 20.1785 20.1785
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 7979 PWs) bands (ev):
-64.2011 -64.2011 -34.8287 -34.8287 -32.8796 -32.8796 -30.9362 -30.9362
-30.9358 -30.9358 -1.3999 -1.3999 -1.3829 -1.3829 -1.3382 -1.3382
-1.3276 -1.3276 -0.5907 -0.5907 -0.5713 -0.5713 -0.5166 -0.5166
-0.4820 -0.4820 -0.4068 -0.4068 -0.3756 -0.3756 7.6016 7.6016
7.6831 7.6831 9.4648 9.4648 10.1660 10.1660 11.5083 11.5083
11.6304 11.6304 11.9753 11.9753 12.2859 12.2859 13.1420 13.1420
16.7367 16.7367 18.2481 18.2481 19.2343 19.2343 20.5910 20.5910
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 13.6766 ev
! total energy = -521.80738663 Ry
Harris-Foulkes estimate = -521.80738663 Ry
estimated scf accuracy < 1.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -163.41211728 Ry
hartree contribution = 115.14382592 Ry
xc contribution = -126.00195167 Ry
ewald contribution = -347.53700679 Ry
smearing contrib. (-TS) = -0.00013682 Ry
convergence has been achieved in 10 iterations
Writing output data file LiIn2Rh.save
init_run : 2.91s CPU 3.03s WALL ( 1 calls)
electrons : 80.25s CPU 81.51s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.64s CPU 2.71s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 67.36s CPU 68.24s WALL ( 10 calls)
sum_band : 12.11s CPU 12.28s WALL ( 10 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls)
v_h : 0.00s CPU 0.00s WALL ( 11 calls)
v_xc : 0.04s CPU 0.05s WALL ( 11 calls)
newd : 0.74s CPU 0.75s WALL ( 11 calls)
mix_rho : 0.04s CPU 0.03s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.23s CPU 0.28s WALL ( 924 calls)
cegterg : 64.24s CPU 64.88s WALL ( 440 calls)
Called by sum_band:
sum_band:bec : 1.47s CPU 1.47s WALL ( 440 calls)
addusdens : 0.46s CPU 0.47s WALL ( 10 calls)
Called by *egterg:
h_psi : 49.16s CPU 49.80s WALL ( 1669 calls)
s_psi : 1.64s CPU 1.74s WALL ( 1669 calls)
g_psi : 0.10s CPU 0.11s WALL ( 1185 calls)
cdiaghg : 8.87s CPU 9.12s WALL ( 1625 calls)
cegterg:over : 2.00s CPU 1.90s WALL ( 1185 calls)
cegterg:upda : 1.85s CPU 1.69s WALL ( 1185 calls)
cegterg:last : 0.62s CPU 0.60s WALL ( 440 calls)
cdiaghg:chol : 0.52s CPU 0.54s WALL ( 1625 calls)
cdiaghg:inve : 0.22s CPU 0.32s WALL ( 1625 calls)
cdiaghg:para : 0.55s CPU 0.53s WALL ( 3250 calls)
Called by h_psi:
h_psi:vloc : 45.08s CPU 45.66s WALL ( 1669 calls)
h_psi:vnl : 3.91s CPU 3.96s WALL ( 1669 calls)
add_vuspsi : 1.80s CPU 1.93s WALL ( 1669 calls)
General routines
calbec : 2.78s CPU 2.72s WALL ( 2109 calls)
fft : 0.09s CPU 0.10s WALL ( 205 calls)
fftw : 51.00s CPU 51.85s WALL ( 305032 calls)
Parallel routines
fft_scatter : 16.30s CPU 16.82s WALL ( 305237 calls)
PWSCF : 1m28.40s CPU 1m31.69s WALL
This run was terminated on: 19:17:51 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=