Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:15
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 54 23 6 3792 1033 154
Max 55 24 7 3797 1065 163
Sum 3929 1657 469 273201 75689 11405
bravais-lattice index = 14
lattice parameter (alat) = 8.2619 a.u.
unit-cell volume = 1794.7604 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 132.00
number of Kohn-Sham states= 158
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 433.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.261882 celldm(2)= 1.665142 celldm(3)= 1.911253
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.665142 0.000000 )
a(3) = ( 0.000000 0.000000 1.911253 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.600549 -0.000000 )
b(3) = ( 0.000000 0.000000 0.523217 )
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 Ca read from file:
/users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 60bd286d514994a6a955285ae841e6ef
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1169 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Pt read from file:
/users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1277 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
In 13.00 114.81800 In( 1.00)
Ca 10.00 40.07800 Ca( 1.00)
Pt 10.00 195.08400 Pt( 1.00)
8 Sym. Ops., with inversion, found ( 6 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.8325709 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9556267 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.8325709 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9556267 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.8325709 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9556267 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.8325709 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9556267 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
C2' -C2' 3 -3
180 deg rotation - cart. axis [0,1,0]
C2'' -C2'' 4 -4
180 deg rotation - cart. axis [1,0,0]
i 5
inversion
-i -5
inversion E
s_v -s_v 6 -6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v'-s_v' 7 -7
inv. 180 deg rotation - cart. axis [0,1,0]
s_v''-s_v' 8 -8
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 2) = ( 0.0000000 0.0000000 0.1744056), wk = 0.0370370
k( 3) = ( 0.0000000 0.2001832 -0.0000000), wk = 0.0370370
k( 4) = ( 0.0000000 0.2001832 0.1744056), wk = 0.0740741
k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370
k( 6) = ( 0.1666667 -0.0000000 0.1744056), wk = 0.0740741
k( 7) = ( 0.1666667 0.2001832 -0.0000000), wk = 0.0740741
k( 8) = ( 0.1666667 0.2001832 0.1744056), wk = 0.1481481
k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370
k( 10) = ( 0.3333333 -0.0000000 0.1744056), wk = 0.0740741
k( 11) = ( 0.3333333 0.2001832 -0.0000000), wk = 0.0740741
k( 12) = ( 0.3333333 0.2001832 0.1744056), wk = 0.1481481
k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185
k( 14) = ( -0.5000000 0.0000000 0.1744056), wk = 0.0370370
k( 15) = ( -0.5000000 0.2001832 0.0000000), wk = 0.0370370
k( 16) = ( -0.5000000 0.2001832 0.1744056), wk = 0.0740741
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370
k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741
k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741
k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481
k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370
k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741
k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741
k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481
k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185
k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370
k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370
k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741
Dense grid: 273201 G-vectors FFT dimensions: ( 60, 96, 108)
Smooth grid: 75689 G-vectors FFT dimensions: ( 36, 60, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.68 Mb ( 280, 158)
NL pseudopotentials 0.87 Mb ( 140, 408)
Each V/rho on FFT grid 0.18 Mb ( 11520)
Each G-vector array 0.03 Mb ( 3795)
G-vector shells 0.01 Mb ( 1925)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.70 Mb ( 280, 632)
Each subspace H/S matrix 0.17 Mb ( 105, 105)
Each <psi_i|beta_j> matrix 1.97 Mb ( 408, 2, 158)
Arrays for rho mixing 1.41 Mb ( 11520, 8)
Initial potential from superposition of free atoms
starting charge 131.96816, renormalised to 132.00000
Starting wfc are 208 randomized atomic wfcs
total cpu time spent up to now is 10.1 secs
per-process dynamical memory: 60.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.11E-04, avg # of iterations = 8.0
total cpu time spent up to now is 51.9 secs
total energy = -1122.10646365 Ry
Harris-Foulkes estimate = -1122.49450633 Ry
estimated scf accuracy < 0.55228101 Ry
iteration # 2 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.18E-04, avg # of iterations = 5.7
total cpu time spent up to now is 72.4 secs
total energy = -1122.12298393 Ry
Harris-Foulkes estimate = -1122.69978155 Ry
estimated scf accuracy < 1.37005018 Ry
iteration # 3 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.18E-04, avg # of iterations = 4.2
total cpu time spent up to now is 85.3 secs
total energy = -1122.35308896 Ry
Harris-Foulkes estimate = -1122.36331787 Ry
estimated scf accuracy < 0.01904262 Ry
iteration # 4 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 1.44E-05, avg # of iterations = 8.0
total cpu time spent up to now is 106.8 secs
total energy = -1122.37041434 Ry
Harris-Foulkes estimate = -1122.37370211 Ry
estimated scf accuracy < 0.00640871 Ry
iteration # 5 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 4.86E-06, avg # of iterations = 9.8
total cpu time spent up to now is 125.9 secs
total energy = -1122.37153926 Ry
Harris-Foulkes estimate = -1122.37220657 Ry
estimated scf accuracy < 0.00162852 Ry
iteration # 6 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.23E-06, avg # of iterations = 6.1
total cpu time spent up to now is 140.3 secs
total energy = -1122.37177979 Ry
Harris-Foulkes estimate = -1122.37182370 Ry
estimated scf accuracy < 0.00010119 Ry
iteration # 7 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.67E-08, avg # of iterations = 5.0
total cpu time spent up to now is 159.4 secs
total energy = -1122.37183304 Ry
Harris-Foulkes estimate = -1122.37184078 Ry
estimated scf accuracy < 0.00002315 Ry
iteration # 8 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.75E-08, avg # of iterations = 2.0
total cpu time spent up to now is 168.7 secs
total energy = -1122.37183395 Ry
Harris-Foulkes estimate = -1122.37183545 Ry
estimated scf accuracy < 0.00000335 Ry
iteration # 9 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.54E-09, avg # of iterations = 4.9
total cpu time spent up to now is 184.7 secs
total energy = -1122.37183566 Ry
Harris-Foulkes estimate = -1122.37183605 Ry
estimated scf accuracy < 0.00000115 Ry
iteration # 10 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.69E-10, avg # of iterations = 2.0
total cpu time spent up to now is 193.9 secs
total energy = -1122.37183573 Ry
Harris-Foulkes estimate = -1122.37183578 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 11 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.93E-11, avg # of iterations = 5.2
total cpu time spent up to now is 212.6 secs
total energy = -1122.37183581 Ry
Harris-Foulkes estimate = -1122.37183582 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 12 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.52E-11, avg # of iterations = 1.0
total cpu time spent up to now is 221.2 secs
total energy = -1122.37183581 Ry
Harris-Foulkes estimate = -1122.37183581 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 13 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.10E-12, avg # of iterations = 4.0
total cpu time spent up to now is 235.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9459 PWs) bands (ev):
-29.3769 -29.3769 -29.3698 -29.3698 -29.3673 -29.3673 -29.3607 -29.3607
-10.6987 -10.6987 -10.6801 -10.6801 -10.6692 -10.6692 -10.6373 -10.6373
-10.3469 -10.3469 -10.3329 -10.3329 -10.3173 -10.3173 -10.2944 -10.2944
-10.2748 -10.2748 -10.2592 -10.2592 -10.2463 -10.2463 -10.2364 -10.2364
-3.4436 -3.4436 -3.4350 -3.4350 -3.4200 -3.4200 -3.4093 -3.4093
-3.3948 -3.3948 -3.3894 -3.3894 -3.3803 -3.3803 -3.3784 -3.3784
-2.6494 -2.6494 -2.6236 -2.6236 -2.6188 -2.6188 -2.6156 -2.6156
-2.5594 -2.5594 -2.5469 -2.5469 -2.5233 -2.5233 -2.5119 -2.5119
-2.5081 -2.5081 -2.5061 -2.5061 -2.4731 -2.4731 -2.4699 -2.4699
2.7926 2.7926 4.0961 4.0961 5.2101 5.2101 5.8682 5.8682
6.4978 6.4978 7.2328 7.2328 7.2876 7.2876 7.3509 7.3509
7.5714 7.5714 7.7171 7.7171 7.7324 7.7324 8.0653 8.0653
8.0793 8.0793 8.1059 8.1059 8.1895 8.1895 8.3970 8.3970
8.4886 8.4886 8.6719 8.6719 8.7857 8.7857 8.8127 8.8127
8.9302 8.9302 9.0140 9.0140 9.1923 9.1923 9.2411 9.2411
9.2416 9.2416 9.3745 9.3745 9.6637 9.6637 10.8356 10.8356
11.2939 11.2939 11.8283 11.8283 12.4645 12.4645 12.5582 12.5582
12.8969 12.8969 13.2969 13.2969 13.6213 13.6213 13.7534 13.7534
14.0106 14.0106 14.2820 14.2820 14.6843 14.6843 14.8906 14.8906
14.9102 14.9102 14.9843 14.9844 15.3043 15.3068
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.1744 ( 9410 PWs) bands (ev):
-29.3757 -29.3757 -29.3728 -29.3728 -29.3645 -29.3645 -29.3617 -29.3617
-10.6961 -10.6961 -10.6884 -10.6884 -10.6573 -10.6573 -10.6432 -10.6432
-10.3441 -10.3441 -10.3374 -10.3374 -10.3109 -10.3109 -10.3001 -10.3001
-10.2708 -10.2708 -10.2635 -10.2635 -10.2429 -10.2429 -10.2383 -10.2383
-3.4419 -3.4419 -3.4376 -3.4376 -3.4148 -3.4148 -3.4092 -3.4092
-3.3947 -3.3947 -3.3890 -3.3890 -3.3826 -3.3826 -3.3800 -3.3800
-2.6442 -2.6442 -2.6326 -2.6326 -2.6153 -2.6153 -2.6144 -2.6144
-2.5565 -2.5565 -2.5503 -2.5503 -2.5205 -2.5205 -2.5130 -2.5130
-2.5088 -2.5088 -2.5056 -2.5056 -2.4728 -2.4728 -2.4712 -2.4712
3.0317 3.0317 3.6432 3.6432 5.3894 5.3894 5.7834 5.7834
6.7541 6.7541 7.1574 7.1574 7.3101 7.3101 7.4197 7.4197
7.4715 7.4715 7.6168 7.6168 7.7390 7.7390 7.7947 7.7947
8.0580 8.0580 8.1729 8.1729 8.2160 8.2160 8.3339 8.3339
8.5831 8.5831 8.7124 8.7124 8.7499 8.7499 8.7632 8.7632
8.8289 8.8289 8.9829 8.9829 9.1610 9.1610 9.2256 9.2256
9.3808 9.3808 9.9091 9.9091 10.1581 10.1581 10.5139 10.5139
11.3621 11.3621 12.1101 12.1101 12.2953 12.2953 12.5203 12.5203
12.5432 12.5432 12.9462 12.9462 13.4458 13.4458 13.8667 13.8667
13.9170 13.9170 14.1058 14.1058 14.4313 14.4313 14.6078 14.6078
14.7005 14.7005 14.8206 14.8206 15.1487 15.1487
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.7414 0.7414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2002-0.0000 ( 9442 PWs) bands (ev):
-29.3751 -29.3751 -29.3716 -29.3716 -29.3657 -29.3657 -29.3624 -29.3624
-10.6936 -10.6936 -10.6846 -10.6846 -10.6602 -10.6602 -10.6447 -10.6447
-10.3404 -10.3404 -10.3346 -10.3346 -10.3040 -10.3040 -10.2924 -10.2924
-10.2761 -10.2761 -10.2627 -10.2627 -10.2548 -10.2548 -10.2461 -10.2461
-3.4428 -3.4428 -3.4392 -3.4392 -3.4135 -3.4135 -3.4089 -3.4089
-3.3936 -3.3936 -3.3904 -3.3904 -3.3817 -3.3817 -3.3800 -3.3800
-2.6440 -2.6440 -2.6321 -2.6321 -2.6163 -2.6163 -2.6148 -2.6148
-2.5580 -2.5580 -2.5519 -2.5519 -2.5196 -2.5196 -2.5124 -2.5124
-2.5062 -2.5062 -2.5049 -2.5049 -2.4728 -2.4728 -2.4711 -2.4711
3.0812 3.0812 3.7414 3.7414 5.3499 5.3499 5.8043 5.8043
6.4541 6.4541 7.0346 7.0346 7.2983 7.2983 7.3946 7.3946
7.4351 7.4351 7.5206 7.5206 7.7528 7.7528 7.8998 7.8998
8.0238 8.0238 8.1095 8.1095 8.1603 8.1603 8.2394 8.2394
8.5902 8.5902 8.6682 8.6682 8.7470 8.7470 8.7792 8.7792
8.8517 8.8517 8.9897 8.9897 9.1743 9.1743 9.1937 9.1937
9.2963 9.2963 9.3680 9.3680 10.6896 10.6896 11.6087 11.6087
11.8368 11.8368 11.9085 11.9085 12.4125 12.4125 12.7673 12.7673
13.1167 13.1167 13.3561 13.3561 13.4753 13.4753 13.7121 13.7121
13.7937 13.7937 14.0177 14.0177 14.2309 14.2309 14.3905 14.3905
14.6189 14.6189 14.7160 14.7160 14.8619 14.8619
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2002 0.1744 ( 9434 PWs) bands (ev):
-29.3744 -29.3744 -29.3727 -29.3727 -29.3646 -29.3646 -29.3630 -29.3630
-10.6916 -10.6916 -10.6872 -10.6872 -10.6559 -10.6559 -10.6482 -10.6482
-10.3387 -10.3387 -10.3357 -10.3357 -10.3014 -10.3014 -10.2954 -10.2954
-10.2742 -10.2742 -10.2681 -10.2681 -10.2507 -10.2507 -10.2471 -10.2471
-3.4411 -3.4411 -3.4389 -3.4389 -3.4134 -3.4134 -3.4103 -3.4103
-3.3918 -3.3918 -3.3879 -3.3879 -3.3844 -3.3844 -3.3820 -3.3820
-2.6403 -2.6403 -2.6340 -2.6340 -2.6166 -2.6166 -2.6152 -2.6152
-2.5564 -2.5564 -2.5534 -2.5534 -2.5175 -2.5175 -2.5133 -2.5133
-2.5072 -2.5072 -2.5057 -2.5057 -2.4726 -2.4726 -2.4717 -2.4717
3.2719 3.2719 3.6352 3.6352 5.1322 5.1322 5.4316 5.4316
6.8256 6.8256 7.0599 7.0599 7.3144 7.3144 7.3543 7.3543
7.4778 7.4778 7.5809 7.5809 7.6799 7.6799 7.7288 7.7288
8.1307 8.1307 8.1743 8.1743 8.2830 8.2830 8.3572 8.3572
8.5959 8.5959 8.6469 8.6469 8.7351 8.7351 8.7643 8.7643
8.8847 8.8847 9.0118 9.0118 9.1246 9.1246 9.2337 9.2337
9.5209 9.5209 9.8903 9.8903 10.4411 10.4411 11.2644 11.2644
11.6098 11.6098 11.9281 11.9281 12.0927 12.0927 12.1876 12.1876
12.9898 12.9898 13.2962 13.2962 13.5072 13.5072 13.7935 13.7935
13.8694 13.8694 13.9655 13.9655 14.4736 14.4736 14.5471 14.5471
14.6409 14.6409 14.7057 14.7057 15.1460 15.1461
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 9442 PWs) bands (ev):
-29.3759 -29.3759 -29.3690 -29.3690 -29.3676 -29.3676 -29.3611 -29.3611
-10.6978 -10.6978 -10.6792 -10.6792 -10.6721 -10.6721 -10.6425 -10.6425
-10.3448 -10.3448 -10.3377 -10.3377 -10.3129 -10.3129 -10.3005 -10.3005
-10.2766 -10.2766 -10.2679 -10.2679 -10.2460 -10.2460 -10.2389 -10.2389
-3.4408 -3.4408 -3.4327 -3.4327 -3.4173 -3.4173 -3.4087 -3.4087
-3.3931 -3.3931 -3.3883 -3.3883 -3.3817 -3.3817 -3.3758 -3.3758
-2.6434 -2.6434 -2.6208 -2.6208 -2.6134 -2.6134 -2.6101 -2.6101
-2.5572 -2.5572 -2.5473 -2.5473 -2.5329 -2.5329 -2.5267 -2.5267
-2.4999 -2.4999 -2.4949 -2.4949 -2.4791 -2.4791 -2.4772 -2.4772
3.0306 3.0306 4.2797 4.2797 5.3213 5.3213 5.8270 5.8270
6.7855 6.7855 7.1835 7.1835 7.3338 7.3338 7.3995 7.3995
7.6359 7.6359 7.6935 7.6935 7.7570 7.7570 7.8539 7.8539
8.0893 8.0893 8.1547 8.1547 8.2386 8.2386 8.3900 8.3900
8.5313 8.5313 8.6770 8.6770 8.7743 8.7743 8.8176 8.8176
8.8397 8.8397 9.0314 9.0314 9.1324 9.1324 9.1889 9.1889
9.3384 9.3384 9.4096 9.4096 9.8483 9.8483 10.8393 10.8393
10.9867 10.9867 11.1207 11.1207 11.8293 11.8293 12.1088 12.1088
12.3477 12.3477 13.1967 13.1967 13.4700 13.4700 13.7502 13.7502
13.9640 13.9640 14.0389 14.0389 14.3509 14.3509 14.4830 14.4830
14.8478 14.8478 15.0421 15.0421 15.1657 15.1658
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.1667-0.0000 0.1744 ( 9467 PWs) bands (ev):
-29.3749 -29.3749 -29.3721 -29.3721 -29.3646 -29.3646 -29.3621 -29.3621
-10.6953 -10.6953 -10.6880 -10.6880 -10.6606 -10.6606 -10.6478 -10.6478
-10.3431 -10.3431 -10.3388 -10.3388 -10.3107 -10.3107 -10.3043 -10.3043
-10.2756 -10.2756 -10.2683 -10.2683 -10.2447 -10.2447 -10.2400 -10.2400
-3.4392 -3.4392 -3.4347 -3.4347 -3.4141 -3.4141 -3.4086 -3.4086
-3.3931 -3.3931 -3.3881 -3.3881 -3.3821 -3.3821 -3.3787 -3.3787
-2.6384 -2.6384 -2.6270 -2.6270 -2.6123 -2.6123 -2.6097 -2.6097
-2.5548 -2.5548 -2.5497 -2.5497 -2.5311 -2.5311 -2.5275 -2.5275
-2.5021 -2.5021 -2.4931 -2.4931 -2.4809 -2.4809 -2.4766 -2.4766
3.2604 3.2604 3.8464 3.8464 5.4777 5.4777 5.7964 5.7964
6.9797 6.9797 7.2220 7.2220 7.3181 7.3181 7.4141 7.4141
7.5126 7.5126 7.6088 7.6088 7.6949 7.6949 7.8360 7.8360
7.9498 7.9498 8.1712 8.1712 8.2746 8.2746 8.3819 8.3819
8.5579 8.5579 8.6776 8.6776 8.7319 8.7319 8.7821 8.7821
8.8508 8.8508 8.9656 8.9656 9.0868 9.0868 9.1835 9.1835
9.5418 9.5418 10.0502 10.0502 10.1723 10.1723 10.3603 10.3603
11.1218 11.1218 11.2480 11.2480 11.6934 11.6934 11.9888 11.9888
12.4153 12.4153 12.7089 12.7089 13.2058 13.2058 13.4762 13.4762
13.9806 13.9806 14.1294 14.1294 14.2377 14.2377 14.5950 14.5950
14.6640 14.6640 15.0490 15.0490 15.3911 15.3914
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2002-0.0000 ( 9453 PWs) bands (ev):
-29.3742 -29.3742 -29.3707 -29.3707 -29.3660 -29.3660 -29.3627 -29.3627
-10.6928 -10.6928 -10.6835 -10.6835 -10.6638 -10.6638 -10.6493 -10.6493
-10.3388 -10.3388 -10.3359 -10.3359 -10.3046 -10.3046 -10.2990 -10.2990
-10.2768 -10.2768 -10.2663 -10.2663 -10.2574 -10.2574 -10.2493 -10.2493
-3.4393 -3.4393 -3.4357 -3.4357 -3.4140 -3.4140 -3.4069 -3.4069
-3.3929 -3.3929 -3.3887 -3.3887 -3.3833 -3.3833 -3.3767 -3.3767
-2.6388 -2.6388 -2.6254 -2.6254 -2.6143 -2.6143 -2.6085 -2.6085
-2.5562 -2.5562 -2.5508 -2.5508 -2.5301 -2.5301 -2.5267 -2.5267
-2.4989 -2.4989 -2.4932 -2.4932 -2.4827 -2.4827 -2.4762 -2.4762
3.3053 3.3053 3.9324 3.9324 5.4915 5.4915 5.8450 5.8450
6.6266 6.6266 7.0695 7.0695 7.2333 7.2333 7.4025 7.4025
7.4721 7.4721 7.5823 7.5823 7.7531 7.7531 7.8047 7.8047
7.9464 7.9464 8.0779 8.0779 8.2269 8.2269 8.3243 8.3243
8.5511 8.5511 8.6827 8.6827 8.7544 8.7544 8.7935 8.7935
8.9006 8.9006 9.0594 9.0594 9.1058 9.1058 9.1835 9.1835
9.3158 9.3158 9.4295 9.4295 10.7267 10.7267 10.9308 10.9308
11.3848 11.3848 11.6598 11.6598 12.0765 12.0765 12.4413 12.4413
12.5920 12.5920 12.7080 12.7080 13.0498 13.0498 13.4576 13.4576
13.9325 13.9325 14.0054 14.0054 14.0199 14.0199 14.6100 14.6100
14.7249 14.7249 15.0123 15.0123 15.3282 15.3283
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.3515 0.3515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2002 0.1744 ( 9452 PWs) bands (ev):
-29.3735 -29.3735 -29.3719 -29.3719 -29.3649 -29.3649 -29.3634 -29.3634
-10.6909 -10.6909 -10.6864 -10.6864 -10.6596 -10.6596 -10.6525 -10.6525
-10.3381 -10.3381 -10.3362 -10.3362 -10.3032 -10.3032 -10.3000 -10.3000
-10.2769 -10.2769 -10.2697 -10.2697 -10.2543 -10.2543 -10.2497 -10.2497
-3.4379 -3.4379 -3.4356 -3.4356 -3.4131 -3.4131 -3.4091 -3.4091
-3.3905 -3.3905 -3.3874 -3.3874 -3.3841 -3.3841 -3.3799 -3.3799
-2.6351 -2.6351 -2.6281 -2.6281 -2.6130 -2.6130 -2.6099 -2.6099
-2.5547 -2.5547 -2.5519 -2.5519 -2.5295 -2.5295 -2.5276 -2.5276
-2.4989 -2.4989 -2.4937 -2.4937 -2.4817 -2.4817 -2.4776 -2.4776
3.4859 3.4859 3.8290 3.8290 5.2878 5.2878 5.5524 5.5524
6.8718 6.8718 7.0462 7.0462 7.3103 7.3103 7.3889 7.3889
7.5164 7.5164 7.5887 7.5887 7.6838 7.6838 7.7194 7.7194
8.0882 8.0882 8.1997 8.1997 8.2926 8.2926 8.3941 8.3941
8.5405 8.5405 8.6581 8.6581 8.7464 8.7464 8.8108 8.8108
8.9225 8.9225 9.0144 9.0144 9.1255 9.1255 9.2301 9.2301
9.5165 9.5165 9.7920 9.7920 10.2811 10.2811 10.9724 10.9724
11.3471 11.3471 11.5602 11.5602 11.7145 11.7145 12.1239 12.1239
12.4654 12.4654 12.9513 12.9513 13.0667 13.0667 13.4160 13.4160
13.8877 13.8877 14.0336 14.0336 14.1829 14.1829 14.5865 14.5865
14.8155 14.8155 14.9968 14.9968 15.2090 15.2090
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.8966 0.8966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 9444 PWs) bands (ev):
-29.3735 -29.3735 -29.3687 -29.3687 -29.3669 -29.3669 -29.3623 -29.3623
-10.6948 -10.6948 -10.6799 -10.6799 -10.6757 -10.6757 -10.6551 -10.6551
-10.3422 -10.3422 -10.3404 -10.3404 -10.3116 -10.3116 -10.3078 -10.3078
-10.2857 -10.2857 -10.2808 -10.2808 -10.2468 -10.2468 -10.2428 -10.2428
-3.4322 -3.4322 -3.4257 -3.4257 -3.4160 -3.4160 -3.4091 -3.4091
-3.3925 -3.3925 -3.3869 -3.3869 -3.3791 -3.3791 -3.3734 -3.3734
-2.6254 -2.6254 -2.6086 -2.6086 -2.6029 -2.6029 -2.5948 -2.5948
-2.5652 -2.5652 -2.5577 -2.5577 -2.5470 -2.5470 -2.5424 -2.5424
-2.4927 -2.4927 -2.4908 -2.4908 -2.4859 -2.4859 -2.4821 -2.4821
3.7045 3.7045 4.7794 4.7794 5.4962 5.4962 5.5318 5.5318
7.0021 7.0021 7.2117 7.2117 7.4859 7.4859 7.5142 7.5142
7.6524 7.6524 7.6920 7.6920 7.7423 7.7423 7.8667 7.8667
8.0274 8.0274 8.1866 8.1866 8.3110 8.3110 8.4102 8.4102
8.5509 8.5509 8.7007 8.7007 8.7299 8.7299 8.8516 8.8516
8.8750 8.8750 8.9296 8.9296 9.0293 9.0293 9.1409 9.1409
9.5061 9.5061 9.5899 9.5899 10.0183 10.0183 10.3436 10.3436
10.4000 10.4000 10.8213 10.8213 11.2237 11.2237 11.4167 11.4167
11.6230 11.6230 12.0893 12.0893 12.6438 12.6438 13.0217 13.0217
13.7001 13.7001 14.0432 14.0432 14.2064 14.2064 14.5192 14.5192
14.6845 14.6845 15.2264 15.2264 15.3688 15.3689
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0495 0.0495
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333-0.0000 0.1744 ( 9470 PWs) bands (ev):
-29.3727 -29.3727 -29.3707 -29.3707 -29.3649 -29.3649 -29.3630 -29.3630
-10.6927 -10.6927 -10.6869 -10.6869 -10.6675 -10.6675 -10.6588 -10.6588
-10.3407 -10.3407 -10.3392 -10.3392 -10.3144 -10.3144 -10.3104 -10.3104
-10.2858 -10.2858 -10.2779 -10.2779 -10.2464 -10.2464 -10.2431 -10.2431
-3.4312 -3.4312 -3.4267 -3.4267 -3.4151 -3.4151 -3.4093 -3.4093
-3.3902 -3.3902 -3.3859 -3.3859 -3.3798 -3.3798 -3.3770 -3.3770
-2.6214 -2.6214 -2.6119 -2.6119 -2.6016 -2.6016 -2.5972 -2.5972
-2.5632 -2.5632 -2.5594 -2.5594 -2.5459 -2.5459 -2.5429 -2.5429
-2.4942 -2.4942 -2.4917 -2.4917 -2.4850 -2.4850 -2.4811 -2.4811
3.8991 3.8991 4.3927 4.3927 5.5902 5.5902 5.6360 5.6360
7.0159 7.0159 7.0860 7.0860 7.5063 7.5063 7.5287 7.5287
7.5864 7.5864 7.6888 7.6888 7.7423 7.7423 7.8255 7.8255
7.9832 7.9832 8.1511 8.1511 8.3925 8.3925 8.4262 8.4262
8.5834 8.5834 8.6567 8.6567 8.7446 8.7446 8.7642 8.7642
8.9516 8.9516 8.9980 8.9980 9.1158 9.1158 9.2126 9.2126
9.5691 9.5691 9.8560 9.8560 9.9893 9.9893 10.0772 10.0772
10.6531 10.6531 10.7475 10.7475 10.8968 10.8968 11.2475 11.2475
11.9716 11.9716 12.4239 12.4239 12.5945 12.5945 12.8950 12.8950
13.6018 13.6018 13.8661 13.8661 14.1515 14.1515 14.4672 14.4672
14.5420 14.5420 15.0942 15.0942 15.3874 15.3880
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2002-0.0000 ( 9462 PWs) bands (ev):
-29.3718 -29.3718 -29.3685 -29.3685 -29.3671 -29.3671 -29.3639 -29.3639
-10.6897 -10.6897 -10.6802 -10.6802 -10.6727 -10.6727 -10.6606 -10.6606
-10.3365 -10.3365 -10.3338 -10.3338 -10.3135 -10.3135 -10.3076 -10.3076
-10.2816 -10.2816 -10.2735 -10.2735 -10.2598 -10.2598 -10.2545 -10.2545
-3.4303 -3.4303 -3.4270 -3.4270 -3.4151 -3.4151 -3.4085 -3.4085
-3.3909 -3.3909 -3.3855 -3.3855 -3.3817 -3.3817 -3.3750 -3.3750
-2.6224 -2.6224 -2.6100 -2.6100 -2.6017 -2.6017 -2.5959 -2.5959
-2.5653 -2.5653 -2.5579 -2.5579 -2.5455 -2.5455 -2.5420 -2.5420
-2.4964 -2.4964 -2.4886 -2.4886 -2.4868 -2.4868 -2.4827 -2.4827
3.9388 3.9388 4.4681 4.4681 5.6104 5.6104 5.6673 5.6673
6.9119 6.9119 7.0391 7.0391 7.2734 7.2734 7.3659 7.3659
7.5741 7.5741 7.6630 7.6630 7.7236 7.7236 7.8605 7.8605
7.8994 7.8994 8.0272 8.0272 8.3207 8.3207 8.4478 8.4478
8.5827 8.5827 8.7027 8.7027 8.7699 8.7699 8.8555 8.8555
8.9876 8.9876 9.0199 9.0199 9.1150 9.1150 9.1533 9.1533
9.4783 9.4783 9.7408 9.7408 10.0173 10.0173 10.2631 10.2631
10.8892 10.8892 10.9863 10.9863 11.2768 11.2768 11.5114 11.5114
11.7469 11.7469 12.2854 12.2854 12.6033 12.6033 13.0594 13.0594
13.7881 13.7881 13.8860 13.8860 13.9386 13.9386 14.5036 14.5036
15.0968 15.0968 15.1770 15.1770 15.3365 15.3366
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2002 0.1744 ( 9467 PWs) bands (ev):
-29.3713 -29.3713 -29.3699 -29.3699 -29.3658 -29.3658 -29.3644 -29.3644
-10.6881 -10.6881 -10.6839 -10.6839 -10.6685 -10.6685 -10.6630 -10.6630
-10.3362 -10.3362 -10.3349 -10.3349 -10.3116 -10.3116 -10.3078 -10.3078
-10.2824 -10.2824 -10.2749 -10.2749 -10.2584 -10.2584 -10.2544 -10.2544
-3.4295 -3.4295 -3.4272 -3.4272 -3.4141 -3.4141 -3.4100 -3.4100
-3.3880 -3.3880 -3.3852 -3.3852 -3.3817 -3.3817 -3.3781 -3.3781
-2.6192 -2.6192 -2.6126 -2.6126 -2.6003 -2.6003 -2.5972 -2.5972
-2.5634 -2.5634 -2.5596 -2.5596 -2.5451 -2.5451 -2.5432 -2.5432
-2.4938 -2.4938 -2.4901 -2.4901 -2.4866 -2.4866 -2.4837 -2.4837
4.0850 4.0850 4.3676 4.3676 5.4827 5.4827 5.6135 5.6135
6.9161 6.9161 6.9384 6.9384 7.3372 7.3372 7.3695 7.3695
7.6203 7.6203 7.6797 7.6797 7.7331 7.7331 7.8118 7.8118
8.0376 8.0376 8.1509 8.1509 8.3132 8.3132 8.3737 8.3737
8.6046 8.6046 8.7107 8.7107 8.7977 8.7977 8.8695 8.8695
8.9763 8.9763 9.0836 9.0836 9.1184 9.1184 9.1962 9.1962
9.4242 9.4242 9.6269 9.6269 9.8244 9.8244 10.1923 10.1923
10.7646 10.7646 11.2551 11.2551 11.4055 11.4055 11.6811 11.6811
11.8310 11.8310 12.4021 12.4021 12.7901 12.7901 13.0878 13.0878
13.6525 13.6525 13.8257 13.8257 13.8885 13.8885 14.0741 14.0741
15.0922 15.0922 15.1581 15.1581 15.2284 15.2285
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.1059 0.1059 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.0000 ( 9466 PWs) bands (ev):
-29.3708 -29.3708 -29.3708 -29.3708 -29.3644 -29.3644 -29.3644 -29.3644
-10.6886 -10.6886 -10.6886 -10.6886 -10.6679 -10.6679 -10.6679 -10.6679
-10.3406 -10.3406 -10.3406 -10.3406 -10.3120 -10.3120 -10.3120 -10.3120
-10.2884 -10.2884 -10.2884 -10.2884 -10.2459 -10.2459 -10.2459 -10.2459
-3.4213 -3.4213 -3.4213 -3.4213 -3.4166 -3.4166 -3.4166 -3.4166
-3.3897 -3.3897 -3.3897 -3.3897 -3.3745 -3.3745 -3.3745 -3.3745
-2.6018 -2.6018 -2.6018 -2.6018 -2.5928 -2.5928 -2.5928 -2.5928
-2.5686 -2.5686 -2.5686 -2.5686 -2.5592 -2.5592 -2.5592 -2.5592
-2.4893 -2.4893 -2.4893 -2.4893 -2.4841 -2.4841 -2.4841 -2.4841
4.6584 4.6584 4.6584 4.6584 5.3713 5.3713 5.3713 5.3713
6.9477 6.9477 6.9477 6.9477 7.5331 7.5331 7.5331 7.5331
7.6835 7.6835 7.6835 7.6835 7.8607 7.8607 7.8607 7.8607
8.2231 8.2231 8.2231 8.2231 8.5420 8.5420 8.5420 8.5420
8.6158 8.6158 8.6158 8.6158 8.7861 8.7861 8.7861 8.7861
9.0800 9.0800 9.0800 9.0800 9.2177 9.2177 9.2177 9.2177
9.4212 9.4212 9.4212 9.4212 9.8131 9.8131 9.8131 9.8131
10.5195 10.5195 10.5195 10.5195 10.7399 10.7399 10.7399 10.7399
11.8942 11.8942 11.8942 11.8942 12.3149 12.3149 12.3149 12.3149
13.7838 13.7838 13.7838 13.7838 14.4335 14.4335 14.4335 14.4335
15.0164 15.0164 15.0165 15.0165 15.2614 15.2614
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0000 0.1744 ( 9456 PWs) bands (ev):
-29.3708 -29.3708 -29.3708 -29.3708 -29.3644 -29.3644 -29.3644 -29.3644
-10.6884 -10.6884 -10.6883 -10.6883 -10.6684 -10.6684 -10.6683 -10.6683
-10.3388 -10.3388 -10.3379 -10.3379 -10.3177 -10.3177 -10.3156 -10.3156
-10.2868 -10.2868 -10.2851 -10.2851 -10.2461 -10.2461 -10.2455 -10.2455
-3.4221 -3.4221 -3.4213 -3.4213 -3.4166 -3.4166 -3.4158 -3.4158
-3.3874 -3.3874 -3.3859 -3.3859 -3.3780 -3.3780 -3.3767 -3.3767
-2.6013 -2.6013 -2.5995 -2.5995 -2.5942 -2.5942 -2.5935 -2.5935
-2.5700 -2.5700 -2.5681 -2.5681 -2.5588 -2.5588 -2.5586 -2.5586
-2.4921 -2.4921 -2.4897 -2.4897 -2.4833 -2.4833 -2.4816 -2.4816
4.6906 4.6906 4.6913 4.6913 5.3489 5.3489 5.3515 5.3515
6.8219 6.8219 6.8339 6.8339 7.5090 7.5090 7.5534 7.5534
7.6851 7.6851 7.7283 7.7283 7.8844 7.8844 7.9767 7.9767
8.1563 8.1563 8.1605 8.1605 8.5432 8.5432 8.5739 8.5739
8.6530 8.6530 8.7097 8.7097 8.7335 8.7335 8.8772 8.8772
9.0789 9.0789 9.1359 9.1359 9.2299 9.2299 9.2357 9.2357
9.3408 9.3408 9.3522 9.3522 9.7964 9.7964 9.8213 9.8213
10.3209 10.3209 10.4458 10.4458 10.8220 10.8220 10.9980 10.9980
12.0499 12.0499 12.1040 12.1040 12.3471 12.3471 12.4636 12.4636
13.5440 13.5440 13.5666 13.5666 14.2969 14.2969 14.3436 14.3436
14.8904 14.8905 14.9092 14.9092 15.5414 15.5416
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2002 0.0000 ( 9478 PWs) bands (ev):
-29.3692 -29.3692 -29.3692 -29.3692 -29.3660 -29.3660 -29.3660 -29.3660
-10.6829 -10.6829 -10.6829 -10.6829 -10.6724 -10.6724 -10.6724 -10.6724
-10.3321 -10.3321 -10.3321 -10.3321 -10.3176 -10.3176 -10.3176 -10.3176
-10.2801 -10.2801 -10.2801 -10.2801 -10.2585 -10.2585 -10.2585 -10.2585
-3.4203 -3.4203 -3.4203 -3.4203 -3.4168 -3.4168 -3.4168 -3.4168
-3.3869 -3.3869 -3.3869 -3.3869 -3.3773 -3.3773 -3.3773 -3.3773
-2.6004 -2.6004 -2.6004 -2.6004 -2.5934 -2.5934 -2.5934 -2.5934
-2.5661 -2.5661 -2.5661 -2.5661 -2.5604 -2.5604 -2.5604 -2.5604
-2.4911 -2.4911 -2.4911 -2.4911 -2.4842 -2.4842 -2.4842 -2.4842
4.8346 4.8346 4.8346 4.8346 5.1985 5.1985 5.1985 5.1985
7.0403 7.0403 7.0403 7.0403 7.2907 7.2907 7.2907 7.2907
7.6641 7.6641 7.6641 7.6641 7.8107 7.8107 7.8107 7.8107
8.1877 8.1877 8.1877 8.1877 8.3473 8.3473 8.3473 8.3473
8.7229 8.7229 8.7229 8.7229 8.8244 8.8244 8.8244 8.8244
9.1729 9.1729 9.1729 9.1729 9.2170 9.2170 9.2170 9.2170
9.6185 9.6185 9.6185 9.6185 9.7209 9.7209 9.7209 9.7209
10.3919 10.3919 10.3919 10.3919 10.9128 10.9128 10.9128 10.9128
12.0571 12.0571 12.0571 12.0571 12.5898 12.5898 12.5898 12.5898
13.7848 13.7848 13.7848 13.7848 14.0606 14.0606 14.0606 14.0606
15.3374 15.3374 15.3376 15.3376 15.4993 15.4993
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.2002 0.1744 ( 9476 PWs) bands (ev):
-29.3692 -29.3692 -29.3692 -29.3692 -29.3660 -29.3660 -29.3660 -29.3660
-10.6831 -10.6831 -10.6829 -10.6829 -10.6727 -10.6727 -10.6724 -10.6724
-10.3333 -10.3333 -10.3330 -10.3330 -10.3164 -10.3164 -10.3161 -10.3161
-10.2810 -10.2810 -10.2809 -10.2809 -10.2579 -10.2579 -10.2578 -10.2578
-3.4203 -3.4203 -3.4202 -3.4202 -3.4170 -3.4170 -3.4163 -3.4163
-3.3856 -3.3856 -3.3844 -3.3844 -3.3802 -3.3802 -3.3784 -3.3784
-2.5991 -2.5991 -2.5981 -2.5981 -2.5947 -2.5947 -2.5938 -2.5938
-2.5677 -2.5677 -2.5672 -2.5672 -2.5605 -2.5605 -2.5597 -2.5597
-2.4910 -2.4910 -2.4892 -2.4892 -2.4855 -2.4855 -2.4840 -2.4840
4.8525 4.8525 4.8527 4.8527 5.1873 5.1873 5.1884 5.1884
6.9832 6.9832 6.9919 6.9919 7.3229 7.3229 7.3466 7.3466
7.6748 7.6748 7.7164 7.7164 7.8593 7.8593 7.9279 7.9279
8.1082 8.1082 8.1225 8.1225 8.2669 8.2669 8.2750 8.2750
8.7195 8.7195 8.7476 8.7476 8.8123 8.8123 8.9014 8.9014
9.1004 9.1004 9.1282 9.1282 9.1966 9.1966 9.2036 9.2036
9.3310 9.3310 9.3867 9.3867 9.5871 9.5871 9.6014 9.6014
10.7692 10.7692 10.8013 10.8013 11.2032 11.2032 11.2520 11.2520
12.2199 12.2199 12.2400 12.2400 12.6260 12.6260 12.6577 12.6577
13.6153 13.6153 13.6350 13.6350 13.9251 13.9251 13.9666 13.9666
15.0492 15.0492 15.0918 15.0919 15.3416 15.3436
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 11.3765 ev
! total energy = -1122.37183581 Ry
Harris-Foulkes estimate = -1122.37183581 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -222.43282224 Ry
hartree contribution = 211.38796950 Ry
xc contribution = -328.64241020 Ry
ewald contribution = -782.68421858 Ry
smearing contrib. (-TS) = -0.00035430 Ry
convergence has been achieved in 13 iterations
Writing output data file CaInPt.save
init_run : 4.40s CPU 4.59s WALL ( 1 calls)
electrons : 220.67s CPU 225.26s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.74s CPU 3.79s WALL ( 1 calls)
potinit : 0.08s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 197.50s CPU 199.32s WALL ( 14 calls)
sum_band : 19.99s CPU 21.41s WALL ( 14 calls)
v_of_rho : 0.17s CPU 0.17s WALL ( 14 calls)
v_h : 0.02s CPU 0.01s WALL ( 14 calls)
v_xc : 0.15s CPU 0.16s WALL ( 14 calls)
newd : 2.99s CPU 4.39s WALL ( 14 calls)
mix_rho : 0.10s CPU 0.10s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.20s CPU 0.21s WALL ( 464 calls)
cegterg : 192.71s CPU 194.32s WALL ( 224 calls)
Called by sum_band:
sum_band:bec : 3.40s CPU 3.36s WALL ( 224 calls)
addusdens : 1.58s CPU 2.76s WALL ( 14 calls)
Called by *egterg:
h_psi : 84.46s CPU 85.99s WALL ( 1436 calls)
s_psi : 13.42s CPU 13.42s WALL ( 1436 calls)
g_psi : 0.16s CPU 0.12s WALL ( 1196 calls)
cdiaghg : 77.09s CPU 77.33s WALL ( 1404 calls)
cegterg:over : 9.06s CPU 9.13s WALL ( 1196 calls)
cegterg:upda : 5.75s CPU 5.76s WALL ( 1196 calls)
cegterg:last : 2.15s CPU 2.15s WALL ( 240 calls)
cdiaghg:chol : 3.65s CPU 3.68s WALL ( 1404 calls)
cdiaghg:inve : 3.02s CPU 2.97s WALL ( 1404 calls)
cdiaghg:para : 6.12s CPU 6.22s WALL ( 2808 calls)
Called by h_psi:
h_psi:vloc : 63.52s CPU 65.11s WALL ( 1436 calls)
h_psi:vnl : 20.77s CPU 20.71s WALL ( 1436 calls)
add_vuspsi : 10.84s CPU 10.92s WALL ( 1436 calls)
General routines
calbec : 13.00s CPU 12.91s WALL ( 1660 calls)
fft : 0.52s CPU 0.52s WALL ( 428 calls)
ffts : 0.04s CPU 0.04s WALL ( 112 calls)
fftw : 70.40s CPU 71.88s WALL ( 498832 calls)
interpolate : 0.12s CPU 0.13s WALL ( 112 calls)
Parallel routines
fft_scatter : 52.75s CPU 53.95s WALL ( 499372 calls)
PWSCF : 3m54.00s CPU 4m 3.49s WALL
This run was terminated on: 5:52:18 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=