Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:25:46
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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 72 44 12 3588 1736 261
Max 73 45 13 3595 1756 266
Sum 2615 1613 459 129301 62763 9491
bravais-lattice index = 14
lattice parameter (alat) = 11.0870 a.u.
unit-cell volume = 1313.3144 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 68.00
number of Kohn-Sham states= 82
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 324.0000 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)= 11.087022 celldm(2)= 0.824953 celldm(3)= 1.222431
celldm(4)= 0.294708 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 0.824953 0.000000 )
a(3) = ( 0.000000 0.360259 1.168139 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.212190 -0.373845 )
b(3) = ( 0.000000 0.000000 0.856062 )
PseudoPot. # 1 for S read from file:
/users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 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 Rb read from file:
/users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 948b8f0a9070089a35782939cf30e963
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1219 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. # 4 for F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
O 6.00 15.99940 O( 1.00)
Rb 9.00 85.46780 Rb( 1.00)
F 7.00 18.99840 F( 1.00)
4 Sym. Ops., with inversion, found ( 2 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 2) = ( 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 = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 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 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 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
C2 2
180 deg rotation - cart. axis [1,0,0]
-C2 -2
180 deg rotation - cart. axis [1,0,0] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [1,0,0]
-s_h -4
inv. 180 deg rotation - cart. axis [1,0,0] E
Cartesian axes
number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333
k( 2) = ( 0.0000000 0.0000000 0.2140156), wk = 0.0166667
k( 3) = ( 0.0000000 0.0000000 -0.4280311), wk = 0.0083333
k( 4) = ( 0.0000000 0.2020317 -0.0623075), wk = 0.0166667
k( 5) = ( 0.0000000 0.2020317 0.1517081), wk = 0.0166667
k( 6) = ( 0.0000000 0.2020317 -0.4903386), wk = 0.0166667
k( 7) = ( 0.0000000 0.2020317 -0.2763230), wk = 0.0166667
k( 8) = ( 0.0000000 0.4040634 -0.1246150), wk = 0.0166667
k( 9) = ( 0.0000000 0.4040634 0.0894006), wk = 0.0166667
k( 10) = ( 0.0000000 0.4040634 -0.5526461), wk = 0.0166667
k( 11) = ( 0.0000000 0.4040634 -0.3386305), wk = 0.0166667
k( 12) = ( 0.0000000 -0.6060950 0.1869225), wk = 0.0083333
k( 13) = ( 0.0000000 -0.6060950 0.4009380), wk = 0.0166667
k( 14) = ( 0.0000000 -0.6060950 -0.2411087), wk = 0.0083333
k( 15) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0166667
k( 16) = ( 0.2000000 -0.0000000 0.2140156), wk = 0.0333333
k( 17) = ( 0.2000000 -0.0000000 -0.4280311), wk = 0.0166667
k( 18) = ( 0.2000000 0.2020317 -0.0623075), wk = 0.0333333
k( 19) = ( 0.2000000 0.2020317 0.1517081), wk = 0.0333333
k( 20) = ( 0.2000000 0.2020317 -0.4903386), wk = 0.0333333
k( 21) = ( 0.2000000 0.2020317 -0.2763230), wk = 0.0333333
k( 22) = ( 0.2000000 0.4040634 -0.1246150), wk = 0.0333333
k( 23) = ( 0.2000000 0.4040634 0.0894006), wk = 0.0333333
k( 24) = ( 0.2000000 0.4040634 -0.5526461), wk = 0.0333333
k( 25) = ( 0.2000000 0.4040634 -0.3386305), wk = 0.0333333
k( 26) = ( 0.2000000 -0.6060950 0.1869225), wk = 0.0166667
k( 27) = ( 0.2000000 -0.6060950 0.4009380), wk = 0.0333333
k( 28) = ( 0.2000000 -0.6060950 -0.2411087), wk = 0.0166667
k( 29) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0166667
k( 30) = ( 0.4000000 -0.0000000 0.2140156), wk = 0.0333333
k( 31) = ( 0.4000000 -0.0000000 -0.4280311), wk = 0.0166667
k( 32) = ( 0.4000000 0.2020317 -0.0623075), wk = 0.0333333
k( 33) = ( 0.4000000 0.2020317 0.1517081), wk = 0.0333333
k( 34) = ( 0.4000000 0.2020317 -0.4903386), wk = 0.0333333
k( 35) = ( 0.4000000 0.2020317 -0.2763230), wk = 0.0333333
k( 36) = ( 0.4000000 0.4040634 -0.1246150), wk = 0.0333333
k( 37) = ( 0.4000000 0.4040634 0.0894006), wk = 0.0333333
k( 38) = ( 0.4000000 0.4040634 -0.5526461), wk = 0.0333333
k( 39) = ( 0.4000000 0.4040634 -0.3386305), wk = 0.0333333
k( 40) = ( 0.4000000 -0.6060950 0.1869225), wk = 0.0166667
k( 41) = ( 0.4000000 -0.6060950 0.4009380), wk = 0.0333333
k( 42) = ( 0.4000000 -0.6060950 -0.2411087), wk = 0.0166667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333
k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0166667
k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0166667
k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0166667
k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0166667
k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0166667
k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0166667
k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0166667
k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0166667
k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0083333
k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0166667
k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0083333
k( 15) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0166667
k( 16) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0333333
k( 17) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0166667
k( 18) = ( 0.2000000 0.1666667 -0.0000000), wk = 0.0333333
k( 19) = ( 0.2000000 0.1666667 0.2500000), wk = 0.0333333
k( 20) = ( 0.2000000 0.1666667 -0.5000000), wk = 0.0333333
k( 21) = ( 0.2000000 0.1666667 -0.2500000), wk = 0.0333333
k( 22) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0333333
k( 23) = ( 0.2000000 0.3333333 0.2500000), wk = 0.0333333
k( 24) = ( 0.2000000 0.3333333 -0.5000000), wk = 0.0333333
k( 25) = ( 0.2000000 0.3333333 -0.2500000), wk = 0.0333333
k( 26) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0166667
k( 27) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0333333
k( 28) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0166667
k( 29) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0166667
k( 30) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0333333
k( 31) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0166667
k( 32) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0333333
k( 33) = ( 0.4000000 0.1666667 0.2500000), wk = 0.0333333
k( 34) = ( 0.4000000 0.1666667 -0.5000000), wk = 0.0333333
k( 35) = ( 0.4000000 0.1666667 -0.2500000), wk = 0.0333333
k( 36) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0333333
k( 37) = ( 0.4000000 0.3333333 0.2500000), wk = 0.0333333
k( 38) = ( 0.4000000 0.3333333 -0.5000000), wk = 0.0333333
k( 39) = ( 0.4000000 0.3333333 -0.2500000), wk = 0.0333333
k( 40) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0166667
k( 41) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0333333
k( 42) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0166667
Dense grid: 129301 G-vectors FFT dimensions: ( 64, 54, 80)
Smooth grid: 62763 G-vectors FFT dimensions: ( 50, 45, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.58 Mb ( 466, 82)
NL pseudopotentials 0.78 Mb ( 233, 220)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.03 Mb ( 3589)
G-vector shells 0.03 Mb ( 3466)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.33 Mb ( 466, 328)
Each subspace H/S matrix 0.10 Mb ( 82, 82)
Each <psi_i|beta_j> matrix 0.55 Mb ( 220, 2, 82)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 67.95423, renormalised to 68.00000
Starting wfc are 96 randomized atomic wfcs
total cpu time spent up to now is 6.8 secs
per-process dynamical memory: 72.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.6
total cpu time spent up to now is 22.0 secs
total energy = -386.56035066 Ry
Harris-Foulkes estimate = -388.22194940 Ry
estimated scf accuracy < 2.17207484 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-03, avg # of iterations = 4.0
total cpu time spent up to now is 37.4 secs
total energy = -386.36688252 Ry
Harris-Foulkes estimate = -388.87492034 Ry
estimated scf accuracy < 6.26748891 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-03, avg # of iterations = 3.1
total cpu time spent up to now is 50.0 secs
total energy = -387.63074439 Ry
Harris-Foulkes estimate = -387.70366016 Ry
estimated scf accuracy < 0.19607835 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-04, avg # of iterations = 2.3
total cpu time spent up to now is 60.4 secs
total energy = -387.65148633 Ry
Harris-Foulkes estimate = -387.66132108 Ry
estimated scf accuracy < 0.02518941 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-05, avg # of iterations = 4.8
total cpu time spent up to now is 73.5 secs
total energy = -387.65597776 Ry
Harris-Foulkes estimate = -387.65666738 Ry
estimated scf accuracy < 0.00170741 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.51E-06, avg # of iterations = 4.9
total cpu time spent up to now is 88.4 secs
total energy = -387.65643030 Ry
Harris-Foulkes estimate = -387.65663225 Ry
estimated scf accuracy < 0.00056718 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.34E-07, avg # of iterations = 1.0
total cpu time spent up to now is 96.8 secs
total energy = -387.65645938 Ry
Harris-Foulkes estimate = -387.65648403 Ry
estimated scf accuracy < 0.00006158 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.06E-08, avg # of iterations = 4.0
total cpu time spent up to now is 110.9 secs
total energy = -387.65649629 Ry
Harris-Foulkes estimate = -387.65650244 Ry
estimated scf accuracy < 0.00001895 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.79E-08, avg # of iterations = 1.0
total cpu time spent up to now is 119.2 secs
total energy = -387.65649557 Ry
Harris-Foulkes estimate = -387.65649742 Ry
estimated scf accuracy < 0.00000408 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.01E-09, avg # of iterations = 3.1
total cpu time spent up to now is 131.6 secs
total energy = -387.65649791 Ry
Harris-Foulkes estimate = -387.65649867 Ry
estimated scf accuracy < 0.00000218 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.20E-09, avg # of iterations = 1.0
total cpu time spent up to now is 140.0 secs
total energy = -387.65649784 Ry
Harris-Foulkes estimate = -387.65649804 Ry
estimated scf accuracy < 0.00000044 Ry
iteration # 12 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.45E-10, avg # of iterations = 3.0
total cpu time spent up to now is 152.4 secs
total energy = -387.65649813 Ry
Harris-Foulkes estimate = -387.65649819 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 13 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.17E-10, avg # of iterations = 1.0
total cpu time spent up to now is 160.8 secs
total energy = -387.65649812 Ry
Harris-Foulkes estimate = -387.65649814 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 14 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 3.0
total cpu time spent up to now is 172.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7831 PWs) bands (ev):
-23.1158 -23.1158 -23.0853 -23.0853 -21.9221 -21.9221 -21.9181 -21.9181
-17.8860 -17.8860 -17.8694 -17.8694 -15.6425 -15.6425 -15.5977 -15.5977
-8.0673 -8.0673 -7.9875 -7.9875 -6.7359 -6.7359 -6.6402 -6.6402
-6.0006 -6.0006 -5.8218 -5.8218 -5.8056 -5.8056 -5.7434 -5.7434
-4.6115 -4.6115 -4.5370 -4.5370 -3.8111 -3.8111 -3.7592 -3.7592
-3.5494 -3.5494 -3.5080 -3.5080 -1.7020 -1.7020 -1.6665 -1.6665
-1.5032 -1.5032 -1.3656 -1.3656 -0.0335 -0.0335 0.0861 0.0861
0.8259 0.8259 1.0399 1.0399 1.6262 1.6262 1.7954 1.7954
1.8534 1.8534 1.9600 1.9600 7.8981 7.8981 8.0781 8.0781
8.1305 8.1305 8.3569 8.3569 9.5371 9.5371 9.7013 9.7013
10.0437 10.0437
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 0.0000 0.0000 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 0.2140 ( 7831 PWs) bands (ev):
-23.1141 -23.1141 -23.0858 -23.0858 -21.9287 -21.9287 -21.9138 -21.9138
-17.8837 -17.8837 -17.8698 -17.8698 -15.6360 -15.6360 -15.6042 -15.6042
-8.0699 -8.0699 -8.0143 -8.0143 -6.7016 -6.7016 -6.6362 -6.6362
-5.9445 -5.9445 -5.8143 -5.8143 -5.7982 -5.7982 -5.7496 -5.7496
-4.6541 -4.6541 -4.5876 -4.5876 -3.8390 -3.8390 -3.7232 -3.7232
-3.5605 -3.5605 -3.5224 -3.5224 -1.7134 -1.7134 -1.6657 -1.6657
-1.5020 -1.5020 -1.3363 -1.3363 -0.0321 -0.0321 0.0498 0.0498
0.8493 0.8493 1.0181 1.0181 1.6482 1.6482 1.8071 1.8071
1.8254 1.8254 2.0526 2.0526 7.9263 7.9263 7.9616 7.9616
8.1770 8.1770 8.4269 8.4269 9.3030 9.3030 9.7423 9.7423
9.7798 9.7798
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 0.0000 0.0000 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 0.0000-0.4280 ( 7848 PWs) bands (ev):
-23.1123 -23.1123 -23.0864 -23.0864 -21.9328 -21.9328 -21.9120 -21.9120
-17.8811 -17.8811 -17.8705 -17.8705 -15.6221 -15.6221 -15.6182 -15.6182
-8.0579 -8.0579 -8.0550 -8.0550 -6.6576 -6.6576 -6.6448 -6.6448
-5.8454 -5.8454 -5.8311 -5.8311 -5.8000 -5.8000 -5.7572 -5.7572
-4.6960 -4.6960 -4.6473 -4.6473 -3.8657 -3.8657 -3.6689 -3.6689
-3.5898 -3.5898 -3.5351 -3.5351 -1.7238 -1.7238 -1.6660 -1.6660
-1.4999 -1.4999 -1.3092 -1.3092 -0.0354 -0.0354 0.0224 0.0224
0.8808 0.8808 0.9883 0.9883 1.6805 1.6805 1.7838 1.7838
1.8165 1.8165 2.1468 2.1468 7.8983 7.8983 7.9506 7.9506
8.2021 8.2021 8.5449 8.5449 8.9576 8.9576 9.6261 9.6261
10.0084 10.0084
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 0.0000 0.0000 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 0.2020-0.0623 ( 7839 PWs) bands (ev):
-23.1107 -23.1107 -23.0845 -23.0845 -21.9228 -21.9228 -21.9169 -21.9169
-17.8932 -17.8932 -17.8778 -17.8778 -15.6385 -15.6385 -15.5985 -15.5985
-8.1019 -8.1019 -8.0450 -8.0450 -6.7169 -6.7169 -6.6449 -6.6449
-5.9733 -5.9733 -5.8393 -5.8393 -5.8111 -5.8111 -5.7758 -5.7758
-4.5103 -4.5103 -4.4797 -4.4797 -3.7944 -3.7944 -3.7272 -3.7272
-3.5616 -3.5616 -3.5068 -3.5068 -1.7206 -1.7206 -1.7018 -1.7018
-1.4616 -1.4616 -1.3127 -1.3127 -0.1058 -0.1058 -0.0052 -0.0052
0.8920 0.8920 1.0704 1.0704 1.6316 1.6316 1.8345 1.8345
1.8522 1.8522 1.9756 1.9756 7.7166 7.7166 7.8759 7.8759
7.8924 7.8924 8.7634 8.7634 9.5357 9.5357 9.6394 9.6394
9.9573 9.9573
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 0.0000 0.0000 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 0.2020 0.1517 ( 7827 PWs) bands (ev):
-23.1108 -23.1108 -23.0848 -23.0848 -21.9245 -21.9245 -21.9144 -21.9144
-17.8934 -17.8934 -17.8790 -17.8790 -15.6364 -15.6364 -15.6006 -15.6006
-8.0883 -8.0883 -8.0304 -8.0304 -6.7258 -6.7258 -6.6527 -6.6527
-5.9778 -5.9778 -5.8582 -5.8582 -5.8154 -5.8154 -5.7782 -5.7782
-4.5089 -4.5089 -4.4655 -4.4655 -3.8002 -3.8002 -3.7095 -3.7095
-3.5547 -3.5547 -3.5175 -3.5175 -1.7308 -1.7308 -1.6877 -1.6877
-1.4945 -1.4945 -1.3384 -1.3384 -0.0986 -0.0986 0.0355 0.0355
0.8891 0.8891 1.0752 1.0752 1.6301 1.6301 1.8038 1.8038
1.8345 1.8345 2.0570 2.0570 7.7182 7.7182 7.8761 7.8761
7.8933 7.8933 8.4825 8.4825 9.6397 9.6397 9.7283 9.7283
9.8620 9.8620
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 0.0000 0.0000 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 0.2020-0.4903 ( 7840 PWs) bands (ev):
-23.1084 -23.1084 -23.0855 -23.0855 -21.9301 -21.9301 -21.9120 -21.9120
-17.8902 -17.8902 -17.8794 -17.8794 -15.6239 -15.6239 -15.6132 -15.6132
-8.0934 -8.0934 -8.0669 -8.0669 -6.6819 -6.6819 -6.6510 -6.6510
-5.8867 -5.8867 -5.8475 -5.8475 -5.8332 -5.8332 -5.7703 -5.7703
-4.5762 -4.5762 -4.5267 -4.5267 -3.8265 -3.8265 -3.6495 -3.6495
-3.5773 -3.5773 -3.5397 -3.5397 -1.7506 -1.7506 -1.6834 -1.6834
-1.4947 -1.4947 -1.2969 -1.2969 -0.1029 -0.1029 0.0005 0.0005
0.9271 0.9271 1.0388 1.0388 1.6618 1.6618 1.7926 1.7926
1.8236 1.8236 2.1553 2.1553 7.6475 7.6475 7.9186 7.9186
7.9492 7.9492 8.4983 8.4983 9.2774 9.2774 9.5581 9.5581
10.0577 10.0578
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 0.0000 0.0000 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 0.2020-0.2763 ( 7846 PWs) bands (ev):
-23.1084 -23.1084 -23.0852 -23.0852 -21.9295 -21.9295 -21.9134 -21.9134
-17.8901 -17.8901 -17.8781 -17.8781 -15.6289 -15.6289 -15.6081 -15.6081
-8.1057 -8.1057 -8.0818 -8.0818 -6.6745 -6.6745 -6.6434 -6.6434
-5.8964 -5.8964 -5.8267 -5.8267 -5.7991 -5.7991 -5.7831 -5.7831
-4.5755 -4.5755 -4.5443 -4.5443 -3.8204 -3.8204 -3.6810 -3.6810
-3.5673 -3.5673 -3.5317 -3.5317 -1.7464 -1.7464 -1.6915 -1.6915
-1.4632 -1.4632 -1.2704 -1.2704 -0.1205 -0.1205 -0.0299 -0.0299
0.9326 0.9326 1.0314 1.0314 1.6632 1.6632 1.7943 1.7943
1.8624 1.8624 2.0806 2.0806 7.6337 7.6337 7.9258 7.9258
7.9557 7.9557 8.8042 8.8042 9.2198 9.2198 9.7107 9.7107
9.7460 9.7460
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 0.0000 0.0000 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 0.4041-0.1246 ( 7862 PWs) bands (ev):
-23.0991 -23.0991 -23.0841 -23.0841 -21.9224 -21.9224 -21.9163 -21.9163
-17.9074 -17.9074 -17.8947 -17.8947 -15.6295 -15.6295 -15.6012 -15.6012
-8.1737 -8.1737 -8.1445 -8.1445 -6.6916 -6.6916 -6.6573 -6.6573
-5.9425 -5.9425 -5.8619 -5.8619 -5.8177 -5.8177 -5.7966 -5.7966
-4.4282 -4.4282 -4.3089 -4.3089 -3.7341 -3.7341 -3.6560 -3.6560
-3.5985 -3.5985 -3.4883 -3.4883 -1.7977 -1.7977 -1.7369 -1.7369
-1.3570 -1.3570 -1.1971 -1.1971 -0.2938 -0.2938 -0.1474 -0.1474
1.0274 1.0274 1.1397 1.1397 1.6367 1.6367 1.7913 1.7913
1.9357 1.9357 2.0129 2.0129 7.1914 7.1914 7.4565 7.4565
7.8733 7.8733 9.3560 9.3560 9.5187 9.5187 9.7343 9.7343
9.7775 9.7775
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 0.0000 0.0000 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 0.4041 0.0894 ( 7856 PWs) bands (ev):
-23.1006 -23.1006 -23.0842 -23.0842 -21.9211 -21.9211 -21.9145 -21.9145
-17.9091 -17.9091 -17.8968 -17.8968 -15.6310 -15.6310 -15.5997 -15.5997
-8.1435 -8.1435 -8.1153 -8.1153 -6.7167 -6.7167 -6.6721 -6.6721
-5.9675 -5.9675 -5.8768 -5.8768 -5.8432 -5.8432 -5.8272 -5.8272
-4.3614 -4.3614 -4.2758 -4.2758 -3.7411 -3.7411 -3.6513 -3.6513
-3.5774 -3.5774 -3.5041 -3.5041 -1.7609 -1.7609 -1.7562 -1.7562
-1.4002 -1.4002 -1.2632 -1.2632 -0.2583 -0.2583 -0.1042 -0.1042
1.0139 1.0139 1.1528 1.1528 1.6197 1.6197 1.8110 1.8110
1.8550 1.8550 2.0978 2.0978 7.1941 7.1941 7.4433 7.4433
7.8305 7.8305 9.0744 9.0744 9.5424 9.5424 9.6254 9.6254
10.0477 10.0477
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 0.0000 0.0000 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 0.4041-0.5526 ( 7847 PWs) bands (ev):
-23.0993 -23.0993 -23.0849 -23.0849 -21.9246 -21.9246 -21.9119 -21.9119
-17.9076 -17.9076 -17.8980 -17.8980 -15.6241 -15.6241 -15.6067 -15.6067
-8.1421 -8.1421 -8.1170 -8.1170 -6.7048 -6.7048 -6.6764 -6.6764
-5.9332 -5.9332 -5.8879 -5.8879 -5.8669 -5.8669 -5.8076 -5.8076
-4.3915 -4.3915 -4.2918 -4.2918 -3.7514 -3.7514 -3.6029 -3.6029
-3.5725 -3.5725 -3.5390 -3.5390 -1.7887 -1.7887 -1.7332 -1.7332
-1.4354 -1.4354 -1.2577 -1.2577 -0.2403 -0.2403 -0.1004 -0.1004
1.0407 1.0407 1.1261 1.1261 1.6300 1.6300 1.7969 1.7969
1.8454 1.8454 2.1768 2.1768 7.1474 7.1474 7.4713 7.4713
7.8517 7.8517 8.9530 8.9530 9.3478 9.3478 9.4422 9.4422
10.3739 10.3739
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 0.0000 0.0000 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 0.4041-0.3386 ( 7839 PWs) bands (ev):
-23.0978 -23.0978 -23.0850 -23.0850 -21.9261 -21.9261 -21.9135 -21.9135
-17.9059 -17.9059 -17.8958 -17.8958 -15.6211 -15.6211 -15.6097 -15.6097
-8.1711 -8.1711 -8.1475 -8.1475 -6.6756 -6.6756 -6.6665 -6.6665
-5.9116 -5.9116 -5.8779 -5.8779 -5.8219 -5.8219 -5.7851 -5.7851
-4.4597 -4.4597 -4.3260 -4.3260 -3.7460 -3.7460 -3.6200 -3.6200
-3.5862 -3.5862 -3.5160 -3.5160 -1.8111 -1.8111 -1.7283 -1.7283
-1.3937 -1.3937 -1.1944 -1.1944 -0.2706 -0.2706 -0.1441 -0.1441
1.0690 1.0690 1.0984 1.0984 1.6499 1.6499 1.7743 1.7743
1.8999 1.8999 2.1165 2.1165 7.1425 7.1425 7.4890 7.4890
7.8874 7.8874 9.1568 9.1568 9.3354 9.3354 9.5883 9.5883
10.0868 10.0868
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 0.0000 0.0000 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 = 0.0000-0.6061 0.1869 ( 7848 PWs) bands (ev):
-23.0899 -23.0899 -23.0874 -23.0874 -21.9215 -21.9215 -21.9168 -21.9168
-17.9144 -17.9144 -17.9032 -17.9032 -15.6238 -15.6238 -15.6037 -15.6037
-8.2124 -8.2124 -8.1864 -8.1864 -6.6807 -6.6807 -6.6668 -6.6668
-5.9403 -5.9403 -5.8873 -5.8873 -5.8015 -5.8015 -5.7865 -5.7865
-4.4127 -4.4127 -4.2271 -4.2271 -3.6901 -3.6901 -3.6159 -3.6159
-3.6151 -3.6151 -3.4785 -3.4785 -1.8427 -1.8427 -1.7506 -1.7506
-1.2857 -1.2857 -1.1348 -1.1348 -0.3934 -0.3934 -0.2256 -0.2256
1.0968 1.0968 1.1807 1.1807 1.6352 1.6352 1.7659 1.7659
1.9695 1.9695 2.0322 2.0322 6.9554 6.9554 7.2509 7.2509
7.8696 7.8696 9.3552 9.3552 9.6573 9.6573 9.6813 9.6813
10.1507 10.1507
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 0.0000 0.0000 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 = 0.0000-0.6061 0.4009 ( 7849 PWs) bands (ev):
-23.0914 -23.0914 -23.0869 -23.0869 -21.9219 -21.9219 -21.9141 -21.9141
-17.9152 -17.9152 -17.9054 -17.9054 -15.6238 -15.6238 -15.6038 -15.6038
-8.1883 -8.1883 -8.1669 -8.1669 -6.6923 -6.6923 -6.6804 -6.6804
-5.9455 -5.9455 -5.8911 -5.8911 -5.8380 -5.8380 -5.8136 -5.8136
-4.3623 -4.3623 -4.2067 -4.2067 -3.7027 -3.7027 -3.6053 -3.6053
-3.5914 -3.5914 -3.5012 -3.5012 -1.8222 -1.8222 -1.7573 -1.7573
-1.3260 -1.3260 -1.1894 -1.1894 -0.3492 -0.3492 -0.2049 -0.2049
1.1063 1.1063 1.1686 1.1686 1.6245 1.6245 1.7800 1.7800
1.8962 1.8962 2.1293 2.1293 6.9445 6.9445 7.2493 7.2493
7.8349 7.8349 9.2696 9.2696 9.5511 9.5511 9.5928 9.5928
10.2195 10.2195
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 0.0000 0.0000 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 = 0.0000-0.6061-0.2411 ( 7864 PWs) bands (ev):
-23.0926 -23.0926 -23.0868 -23.0868 -21.9219 -21.9219 -21.9118 -21.9118
-17.9159 -17.9159 -17.9076 -17.9076 -15.6237 -15.6237 -15.6039 -15.6039
-8.1593 -8.1593 -8.1509 -8.1509 -6.7057 -6.7057 -6.6944 -6.6944
-5.9495 -5.9495 -5.8986 -5.8986 -5.8693 -5.8693 -5.8405 -5.8405
-4.3106 -4.3106 -4.1892 -4.1892 -3.7127 -3.7127 -3.5798 -3.5798
-3.5695 -3.5695 -3.5393 -3.5393 -1.7872 -1.7872 -1.7787 -1.7787
-1.3585 -1.3585 -1.2453 -1.2453 -0.3308 -0.3308 -0.1652 -0.1652
1.1235 1.1235 1.1488 1.1488 1.6156 1.6156 1.7923 1.7923
1.8594 1.8594 2.1902 2.1902 6.9358 6.9358 7.2447 7.2447
7.8115 7.8115 9.2274 9.2274 9.3933 9.3933 9.4408 9.4408
10.5452 10.5452
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 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 7853 PWs) bands (ev):
-23.1117 -23.1117 -23.0870 -23.0870 -21.9234 -21.9234 -21.9201 -21.9201
-17.8838 -17.8838 -17.8704 -17.8704 -15.6402 -15.6402 -15.6040 -15.6040
-8.0656 -8.0656 -8.0013 -8.0013 -6.7201 -6.7201 -6.6427 -6.6427
-5.9795 -5.9795 -5.8372 -5.8372 -5.7952 -5.7952 -5.7438 -5.7438
-4.5857 -4.5857 -4.5259 -4.5259 -3.7773 -3.7773 -3.7424 -3.7424
-3.5524 -3.5524 -3.5174 -3.5174 -1.7834 -1.7834 -1.7603 -1.7603
-1.4291 -1.4291 -1.3093 -1.3093 -0.0674 -0.0674 0.0326 0.0326
0.9128 0.9128 1.0826 1.0826 1.4863 1.4863 1.6465 1.6465
1.8985 1.8985 1.9869 1.9869 7.8665 7.8665 8.0915 8.0915
8.2730 8.2730 8.4841 8.4841 9.8089 9.8089 9.8516 9.8516
9.9229 9.9229
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 0.0000 0.0000 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 = 0.2000-0.0000 0.2140 ( 7841 PWs) bands (ev):
-23.1102 -23.1102 -23.0872 -23.0872 -21.9290 -21.9290 -21.9169 -21.9169
-17.8818 -17.8818 -17.8705 -17.8705 -15.6350 -15.6350 -15.6093 -15.6093
-8.0703 -8.0703 -8.0255 -8.0255 -6.6889 -6.6889 -6.6355 -6.6355
-5.9269 -5.9269 -5.8207 -5.8207 -5.7918 -5.7918 -5.7490 -5.7490
-4.6321 -4.6321 -4.5798 -4.5798 -3.7979 -3.7979 -3.7154 -3.7154
-3.5634 -3.5634 -3.5264 -3.5264 -1.7994 -1.7994 -1.7525 -1.7525
-1.4205 -1.4205 -1.2879 -1.2879 -0.0674 -0.0674 -0.0048 -0.0048
0.9338 0.9338 1.0646 1.0646 1.4926 1.4926 1.6543 1.6543
1.8889 1.8889 2.0809 2.0809 7.8169 7.8169 8.1217 8.1217
8.2458 8.2458 8.5851 8.5851 9.4592 9.4592 9.6076 9.6076
10.0616 10.0616
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 0.0000 0.0000 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 = 0.2000-0.0000-0.4280 ( 7860 PWs) bands (ev):
-23.1086 -23.1086 -23.0876 -23.0876 -21.9325 -21.9325 -21.9157 -21.9157
-17.8795 -17.8795 -17.8709 -17.8709 -15.6238 -15.6238 -15.6206 -15.6206
-8.0635 -8.0635 -8.0601 -8.0601 -6.6516 -6.6516 -6.6373 -6.6373
-5.8437 -5.8437 -5.8223 -5.8223 -5.7899 -5.7899 -5.7565 -5.7565
-4.6785 -4.6785 -4.6428 -4.6428 -3.8190 -3.8190 -3.6764 -3.6764
-3.5840 -3.5840 -3.5346 -3.5346 -1.8110 -1.8110 -1.7494 -1.7494
-1.4127 -1.4127 -1.2668 -1.2668 -0.0649 -0.0649 -0.0409 -0.0409
0.9633 0.9633 1.0376 1.0376 1.5110 1.5110 1.6320 1.6320
1.9098 1.9098 2.1595 2.1595 7.7706 7.7706 8.1651 8.1651
8.2049 8.2049 8.8681 8.8681 9.0113 9.0113 9.4513 9.4513
10.2644 10.2644
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 0.0000 0.0000 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 = 0.2000 0.2020-0.0623 ( 7841 PWs) bands (ev):
-23.1071 -23.1071 -23.0858 -23.0858 -21.9237 -21.9237 -21.9190 -21.9190
-17.8904 -17.8904 -17.8779 -17.8779 -15.6386 -15.6386 -15.6062 -15.6062
-8.0955 -8.0955 -8.0487 -8.0487 -6.7037 -6.7037 -6.6452 -6.6452
-5.9520 -5.9520 -5.8372 -5.8372 -5.8108 -5.8108 -5.7712 -5.7712
-4.5047 -4.5047 -4.4822 -4.4822 -3.7671 -3.7671 -3.7246 -3.7246
-3.5564 -3.5564 -3.5177 -3.5177 -1.7865 -1.7865 -1.7702 -1.7702
-1.3997 -1.3997 -1.2748 -1.2748 -0.1102 -0.1102 -0.0373 -0.0373
0.9382 0.9382 1.0939 1.0939 1.5003 1.5003 1.6568 1.6568
1.9349 1.9349 2.0145 2.0145 7.6803 7.6803 7.8596 7.8596
8.0452 8.0452 8.8332 8.8332 9.6674 9.6674 9.8217 9.8217
9.9822 9.9822
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 0.0000 0.0000 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 = 0.2000 0.2020 0.1517 ( 7852 PWs) bands (ev):
-23.1072 -23.1072 -23.0861 -23.0861 -21.9251 -21.9251 -21.9168 -21.9168
-17.8907 -17.8907 -17.8790 -17.8790 -15.6370 -15.6370 -15.6079 -15.6079
-8.0814 -8.0814 -8.0342 -8.0342 -6.7134 -6.7134 -6.6535 -6.6535
-5.9599 -5.9599 -5.8512 -5.8512 -5.8164 -5.8164 -5.7717 -5.7717
-4.5011 -4.5011 -4.4702 -4.4702 -3.7705 -3.7705 -3.7100 -3.7100
-3.5674 -3.5674 -3.5145 -3.5145 -1.7978 -1.7978 -1.7569 -1.7569
-1.4230 -1.4230 -1.3025 -1.3025 -0.1111 -0.1111 0.0047 0.0047
0.9364 0.9364 1.0895 1.0895 1.4929 1.4929 1.6782 1.6782
1.9045 1.9045 2.0777 2.0777 7.6506 7.6506 7.8480 7.8480
8.0494 8.0494 8.6488 8.6488 9.5545 9.5545 9.8454 9.8454
10.1075 10.1075
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 0.0000 0.0000 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 = 0.2000 0.2020-0.4903 ( 7843 PWs) bands (ev):
-23.1051 -23.1051 -23.0865 -23.0865 -21.9299 -21.9299 -21.9152 -21.9152
-17.8878 -17.8878 -17.8791 -17.8791 -15.6268 -15.6268 -15.6182 -15.6182
-8.0890 -8.0890 -8.0676 -8.0676 -6.6736 -6.6736 -6.6468 -6.6468
-5.8799 -5.8799 -5.8354 -5.8354 -5.8183 -5.8183 -5.7711 -5.7711
-4.5700 -4.5700 -4.5355 -4.5355 -3.7909 -3.7909 -3.6712 -3.6712
-3.5853 -3.5853 -3.5244 -3.5244 -1.8194 -1.8194 -1.7485 -1.7485
-1.4152 -1.4152 -1.2678 -1.2678 -0.1201 -0.1201 -0.0303 -0.0303
0.9738 0.9738 1.0566 1.0566 1.5122 1.5122 1.6549 1.6549
1.9233 1.9233 2.1694 2.1694 7.6031 7.6031 7.8801 7.8801
8.0526 8.0526 8.7857 8.7857 9.2778 9.2778 9.5609 9.5609
10.2567 10.2567
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 0.0000 0.0000 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 = 0.2000 0.2020-0.2763 ( 7857 PWs) bands (ev):
-23.1050 -23.1050 -23.0862 -23.0862 -21.9294 -21.9294 -21.9164 -21.9164
-17.8876 -17.8876 -17.8779 -17.8779 -15.6309 -15.6309 -15.6141 -15.6141
-8.1023 -8.1023 -8.0821 -8.0821 -6.6652 -6.6652 -6.6391 -6.6391
-5.8778 -5.8778 -5.8233 -5.8233 -5.7955 -5.7955 -5.7778 -5.7778
-4.5717 -4.5717 -4.5509 -4.5509 -3.7851 -3.7851 -3.6976 -3.6976
-3.5589 -3.5589 -3.5332 -3.5332 -1.8154 -1.8154 -1.7550 -1.7550
-1.3913 -1.3913 -1.2404 -1.2404 -0.1269 -0.1269 -0.0651 -0.0651
0.9746 0.9746 1.0612 1.0612 1.5188 1.5188 1.6436 1.6436
1.9331 1.9331 2.1179 2.1179 7.6186 7.6186 7.9115 7.9115
8.0507 8.0507 9.0301 9.0301 9.2653 9.2653 9.6305 9.6305
9.9910 9.9910
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 0.0000 0.0000 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 = 0.2000 0.4041-0.1246 ( 7848 PWs) bands (ev):
-23.0968 -23.0968 -23.0846 -23.0846 -21.9230 -21.9230 -21.9180 -21.9180
-17.9034 -17.9034 -17.8930 -17.8930 -15.6345 -15.6345 -15.6116 -15.6116
-8.1554 -8.1554 -8.1306 -8.1306 -6.6844 -6.6844 -6.6547 -6.6547
-5.9198 -5.9198 -5.8510 -5.8510 -5.8147 -5.8147 -5.7960 -5.7960
-4.4249 -4.4249 -4.3358 -4.3358 -3.7343 -3.7343 -3.7021 -3.7021
-3.5563 -3.5563 -3.5160 -3.5160 -1.8237 -1.8237 -1.7666 -1.7666
-1.3212 -1.3212 -1.1898 -1.1898 -0.2512 -0.2512 -0.1389 -0.1389
1.0072 1.0072 1.1073 1.1073 1.5311 1.5311 1.6611 1.6611
2.0092 2.0092 2.0650 2.0650 7.2100 7.2100 7.4293 7.4293
7.9659 7.9659 9.2788 9.2788 9.5424 9.5424 9.9148 9.9148
9.9809 9.9809
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 0.0000 0.0000 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 = 0.2000 0.4041 0.0894 ( 7833 PWs) bands (ev):
-23.0981 -23.0981 -23.0848 -23.0848 -21.9217 -21.9217 -21.9163 -21.9163
-17.9051 -17.9051 -17.8951 -17.8951 -15.6357 -15.6357 -15.6104 -15.6104
-8.1246 -8.1246 -8.1004 -8.1004 -6.7100 -6.7100 -6.6719 -6.6719
-5.9514 -5.9514 -5.8629 -5.8629 -5.8454 -5.8454 -5.8149 -5.8149
-4.3635 -4.3635 -4.3002 -4.3002 -3.7342 -3.7342 -3.6901 -3.6901
-3.5720 -3.5720 -3.5102 -3.5102 -1.7938 -1.7938 -1.7813 -1.7813
-1.3627 -1.3627 -1.2524 -1.2524 -0.2156 -0.2156 -0.0982 -0.0982
0.9917 0.9917 1.1112 1.1112 1.5200 1.5200 1.6894 1.6894
1.9607 1.9607 2.1209 2.1209 7.1855 7.1855 7.4044 7.4044
7.9502 7.9502 9.0809 9.0809 9.5073 9.5073 9.7343 9.7343
10.3341 10.3341
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 0.0000 0.0000 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 = 0.2000 0.4041-0.5526 ( 7846 PWs) bands (ev):
-23.0971 -23.0971 -23.0854 -23.0854 -21.9246 -21.9246 -21.9142 -21.9142
-17.9039 -17.9039 -17.8960 -17.8960 -15.6302 -15.6302 -15.6160 -15.6160
-8.1229 -8.1229 -8.1022 -8.1022 -6.7005 -6.7005 -6.6741 -6.6741
-5.9254 -5.9254 -5.8694 -5.8694 -5.8552 -5.8552 -5.8039 -5.8039
-4.3903 -4.3903 -4.3197 -4.3197 -3.7374 -3.7374 -3.6682 -3.6682
-3.5855 -3.5855 -3.5119 -3.5119 -1.8111 -1.8111 -1.7680 -1.7680
-1.3868 -1.3868 -1.2509 -1.2509 -0.2111 -0.2111 -0.0883 -0.0883
1.0147 1.0147 1.0852 1.0852 1.5275 1.5275 1.6880 1.6880
1.9534 1.9534 2.1946 2.1946 7.1411 7.1411 7.4120 7.4120
7.9696 7.9696 9.0191 9.0191 9.3836 9.3836 9.5626 9.5626
10.4964 10.4964
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 0.0000 0.0000 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 = 0.2000 0.4041-0.3386 ( 7842 PWs) bands (ev):
-23.0956 -23.0956 -23.0853 -23.0853 -21.9260 -21.9260 -21.9159 -21.9159
-17.9021 -17.9021 -17.8939 -17.8939 -15.6277 -15.6277 -15.6185 -15.6185
-8.1525 -8.1525 -8.1334 -8.1334 -6.6726 -6.6726 -6.6601 -6.6601
-5.8934 -5.8934 -5.8637 -5.8637 -5.8165 -5.8165 -5.7840 -5.7840
-4.4537 -4.4537 -4.3559 -4.3559 -3.7348 -3.7348 -3.6913 -3.6913
-3.5511 -3.5511 -3.5274 -3.5274 -1.8327 -1.8327 -1.7616 -1.7616
-1.3467 -1.3467 -1.1905 -1.1905 -0.2435 -0.2435 -0.1284 -0.1284
1.0416 1.0416 1.0693 1.0693 1.5406 1.5406 1.6588 1.6588
1.9830 1.9830 2.1559 2.1559 7.1621 7.1621 7.4413 7.4413
7.9805 7.9805 9.2297 9.2297 9.4409 9.4409 9.5920 9.5920
10.2409 10.2409
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 0.0000 0.0000 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 = 0.2000-0.6061 0.1869 ( 7848 PWs) bands (ev):
-23.0888 -23.0888 -23.0868 -23.0868 -21.9220 -21.9220 -21.9182 -21.9182
-17.9098 -17.9098 -17.9007 -17.9007 -15.6315 -15.6315 -15.6152 -15.6152
-8.1861 -8.1861 -8.1657 -8.1657 -6.6785 -6.6785 -6.6619 -6.6619
-5.9198 -5.9198 -5.8726 -5.8726 -5.8059 -5.8059 -5.7813 -5.7813
-4.3976 -4.3976 -4.2606 -4.2606 -3.7182 -3.7182 -3.6888 -3.6888
-3.5425 -3.5425 -3.5250 -3.5250 -1.8405 -1.8405 -1.7690 -1.7690
-1.2677 -1.2677 -1.1392 -1.1392 -0.3363 -0.3363 -0.1893 -0.1893
1.0506 1.0506 1.1074 1.1074 1.5483 1.5483 1.6596 1.6596
2.0433 2.0433 2.0893 2.0893 6.9865 6.9865 7.2261 7.2261
7.9564 7.9564 9.3127 9.3127 9.5900 9.5900 9.9039 9.9039
10.2479 10.2479
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 0.0000 0.0000 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 = 0.2000-0.6061 0.4009 ( 7838 PWs) bands (ev):
-23.0902 -23.0902 -23.0866 -23.0866 -21.9221 -21.9221 -21.9158 -21.9158
-17.9107 -17.9107 -17.9027 -17.9027 -15.6315 -15.6315 -15.6153 -15.6153
-8.1620 -8.1620 -8.1447 -8.1447 -6.6925 -6.6925 -6.6756 -6.6756
-5.9295 -5.9295 -5.8787 -5.8787 -5.8323 -5.8323 -5.8085 -5.8085
-4.3518 -4.3518 -4.2395 -4.2395 -3.7114 -3.7114 -3.6858 -3.6858
-3.5578 -3.5578 -3.5201 -3.5201 -1.8241 -1.8241 -1.7738 -1.7738
-1.3062 -1.3062 -1.1898 -1.1898 -0.2934 -0.2934 -0.1708 -0.1708
1.0497 1.0497 1.0992 1.0992 1.5428 1.5428 1.6794 1.6794
1.9956 1.9956 2.1617 2.1617 6.9609 6.9609 7.2095 7.2095
7.9414 7.9414 9.2780 9.2780 9.4400 9.4400 9.7797 9.7797
10.3710 10.3710
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 0.0000 0.0000 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 = 0.2000-0.6061-0.2411 ( 7842 PWs) bands (ev):
-23.0913 -23.0913 -23.0866 -23.0866 -21.9219 -21.9219 -21.9137 -21.9137
-17.9116 -17.9116 -17.9048 -17.9048 -15.6314 -15.6314 -15.6153 -15.6153
-8.1343 -8.1343 -8.1259 -8.1259 -6.7080 -6.7080 -6.6899 -6.6899
-5.9433 -5.9433 -5.8840 -5.8840 -5.8601 -5.8601 -5.8283 -5.8283
-4.3051 -4.3051 -4.2212 -4.2212 -3.7104 -3.7104 -3.6698 -3.6698
-3.5837 -3.5837 -3.5112 -3.5112 -1.7966 -1.7966 -1.7899 -1.7899
-1.3389 -1.3389 -1.2407 -1.2407 -0.2712 -0.2712 -0.1375 -0.1375
1.0499 1.0499 1.0898 1.0898 1.5392 1.5392 1.7000 1.7000
1.9698 1.9698 2.2100 2.2100 6.9336 6.9336 7.1934 7.1934
7.9355 7.9355 9.1702 9.1702 9.3966 9.3966 9.6304 9.6304
10.4779 10.4779
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 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 7853 PWs) bands (ev):
-23.1020 -23.1020 -23.0925 -23.0925 -21.9251 -21.9251 -21.9238 -21.9238
-17.8787 -17.8787 -17.8735 -17.8735 -15.6323 -15.6323 -15.6185 -15.6185
-8.0551 -8.0551 -8.0308 -8.0308 -6.6863 -6.6863 -6.6567 -6.6567
-5.9312 -5.9312 -5.8783 -5.8783 -5.7706 -5.7706 -5.7495 -5.7495
-4.5370 -4.5370 -4.5153 -4.5153 -3.7145 -3.7145 -3.6983 -3.6983
-3.5633 -3.5633 -3.5429 -3.5429 -1.8856 -1.8856 -1.8780 -1.8780
-1.3235 -1.3235 -1.2693 -1.2693 -0.1010 -0.1010 -0.0574 -0.0574
1.0452 1.0452 1.1150 1.1150 1.3443 1.3443 1.4193 1.4193
1.9506 1.9506 1.9887 1.9887 7.9363 7.9363 8.0421 8.0421
8.4722 8.4722 8.6357 8.6357 9.8107 9.8107 10.1687 10.1687
10.4946 10.4947
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 0.0000 0.0000 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 = 0.4000-0.0000 0.2140 ( 7845 PWs) bands (ev):
-23.1010 -23.1010 -23.0922 -23.0922 -21.9279 -21.9279 -21.9233 -21.9233
-17.8772 -17.8772 -17.8729 -17.8729 -15.6304 -15.6304 -15.6206 -15.6206
-8.0654 -8.0654 -8.0482 -8.0482 -6.6627 -6.6627 -6.6418 -6.6418
-5.8884 -5.8884 -5.8485 -5.8485 -5.7706 -5.7706 -5.7515 -5.7515
-4.5917 -4.5917 -4.5728 -4.5728 -3.7148 -3.7148 -3.6938 -3.6938
-3.5703 -3.5703 -3.5472 -3.5472 -1.8956 -1.8956 -1.8753 -1.8753
-1.3076 -1.3076 -1.2528 -1.2528 -0.1127 -0.1127 -0.0852 -0.0852
1.0537 1.0537 1.1044 1.1044 1.3471 1.3471 1.4144 1.4144
1.9848 1.9848 2.0609 2.0609 7.8858 7.8858 8.0340 8.0340
8.4468 8.4468 8.6591 8.6591 9.7248 9.7248 10.0222 10.0222
10.5965 10.5965
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 0.0000 0.0000 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 = 0.4000-0.0000-0.4280 ( 7854 PWs) bands (ev):
-23.1000 -23.1000 -23.0920 -23.0920 -21.9300 -21.9300 -21.9235 -21.9235
-17.8757 -17.8757 -17.8725 -17.8725 -15.6262 -15.6262 -15.6250 -15.6250
-8.0710 -8.0710 -8.0692 -8.0692 -6.6380 -6.6380 -6.6308 -6.6308
-5.8339 -5.8339 -5.8229 -5.8229 -5.7671 -5.7671 -5.7537 -5.7537
-4.6486 -4.6486 -4.6375 -4.6375 -3.7221 -3.7221 -3.6819 -3.6819
-3.5772 -3.5772 -3.5504 -3.5504 -1.9029 -1.9029 -1.8753 -1.8753
-1.2927 -1.2927 -1.2367 -1.2367 -0.1192 -0.1192 -0.1155 -0.1155
1.0713 1.0713 1.0847 1.0847 1.3560 1.3560 1.4032 1.4032
2.0270 2.0270 2.1237 2.1237 7.8411 7.8411 8.0277 8.0277
8.4117 8.4117 8.6869 8.6869 9.7370 9.7370 9.8836 9.8836
10.5925 10.5925
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 0.0000 0.0000 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 = 0.4000 0.2020-0.0623 ( 7842 PWs) bands (ev):
-23.0986 -23.0986 -23.0905 -23.0905 -21.9247 -21.9247 -21.9228 -21.9228
-17.8843 -17.8843 -17.8795 -17.8795 -15.6350 -15.6350 -15.6226 -15.6226
-8.0790 -8.0790 -8.0607 -8.0607 -6.6758 -6.6758 -6.6531 -6.6531
-5.9050 -5.9050 -5.8599 -5.8599 -5.7903 -5.7903 -5.7697 -5.7697
-4.4959 -4.4959 -4.4859 -4.4859 -3.7223 -3.7223 -3.6953 -3.6953
-3.5678 -3.5678 -3.5376 -3.5376 -1.8728 -1.8728 -1.8622 -1.8622
-1.3024 -1.3024 -1.2489 -1.2489 -0.1121 -0.1121 -0.0869 -0.0869
1.0165 1.0165 1.0844 1.0844 1.3754 1.3754 1.4437 1.4437
1.9968 1.9968 2.0321 2.0321 7.7170 7.7170 7.7967 7.7967
8.3340 8.3340 8.6935 8.6935 9.8818 9.8818 10.1255 10.1255
10.5399 10.5399
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 0.0000 0.0000 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 = 0.4000 0.2020 0.1517 ( 7838 PWs) bands (ev):
-23.0988 -23.0988 -23.0907 -23.0907 -21.9249 -21.9249 -21.9217 -21.9217
-17.8849 -17.8849 -17.8804 -17.8804 -15.6344 -15.6344 -15.6233 -15.6233
-8.0642 -8.0642 -8.0460 -8.0460 -6.6861 -6.6861 -6.6628 -6.6628
-5.9183 -5.9183 -5.8740 -5.8740 -5.7900 -5.7900 -5.7670 -5.7670
-4.4898 -4.4898 -4.4760 -4.4760 -3.7174 -3.7174 -3.6981 -3.6981
-3.5761 -3.5761 -3.5363 -3.5363 -1.8733 -1.8733 -1.8568 -1.8568
-1.3217 -1.3217 -1.2725 -1.2725 -0.1112 -0.1112 -0.0604 -0.0604
1.0105 1.0105 1.0653 1.0653 1.3891 1.3891 1.4627 1.4627
2.0060 2.0060 2.0683 2.0683 7.6578 7.6578 7.7549 7.7549
8.3302 8.3302 8.6324 8.6324 9.8275 9.8275 10.2976 10.2976
10.3201 10.3202
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 0.0000 0.0000 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 = 0.4000 0.2020-0.4903 ( 7827 PWs) bands (ev):
-23.0975 -23.0975 -23.0903 -23.0903 -21.9277 -21.9277 -21.9221 -21.9221
-17.8828 -17.8828 -17.8795 -17.8795 -15.6306 -15.6306 -15.6273 -15.6273
-8.0794 -8.0794 -8.0713 -8.0713 -6.6563 -6.6563 -6.6450 -6.6450
-5.8597 -5.8597 -5.8378 -5.8378 -5.7844 -5.7844 -5.7687 -5.7687
-4.5612 -4.5612 -4.5492 -4.5492 -3.7175 -3.7175 -3.6895 -3.6895
-3.5857 -3.5857 -3.5416 -3.5416 -1.8863 -1.8863 -1.8542 -1.8542
-1.3016 -1.3016 -1.2467 -1.2467 -0.1314 -0.1314 -0.0907 -0.0907
1.0378 1.0378 1.0560 1.0560 1.3843 1.3843 1.4403 1.4403
2.0525 2.0525 2.1444 2.1444 7.6297 7.6297 7.7553 7.7553
8.2969 8.2969 8.6437 8.6437 9.8023 9.8023 10.1574 10.1574
10.4998 10.4998
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 0.0000 0.0000 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 = 0.4000 0.2020-0.2763 ( 7817 PWs) bands (ev):
-23.0973 -23.0973 -23.0901 -23.0901 -21.9278 -21.9278 -21.9228 -21.9228
-17.8823 -17.8823 -17.8786 -17.8786 -15.6321 -15.6321 -15.6257 -15.6257
-8.0938 -8.0938 -8.0853 -8.0853 -6.6472 -6.6472 -6.6360 -6.6360
-5.8434 -5.8434 -5.8237 -5.8237 -5.7848 -5.7848 -5.7719 -5.7719
-4.5673 -4.5673 -4.5606 -4.5606 -3.7161 -3.7161 -3.6955 -3.6955
-3.5743 -3.5743 -3.5436 -3.5436 -1.8878 -1.8878 -1.8579 -1.8579
-1.2816 -1.2816 -1.2230 -1.2230 -0.1349 -0.1349 -0.1161 -0.1161
1.0370 1.0370 1.0808 1.0808 1.3705 1.3705 1.4251 1.4251
2.0365 2.0365 2.1125 2.1125 7.6802 7.6802 7.8048 7.8048
8.3027 8.3027 8.6921 8.6921 9.9080 9.9080 10.0755 10.0755
10.4725 10.4725
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 0.0000 0.0000 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 = 0.4000 0.4041-0.1246 ( 7828 PWs) bands (ev):
-23.0915 -23.0915 -23.0869 -23.0869 -21.9233 -21.9233 -21.9214 -21.9214
-17.8956 -17.8956 -17.8916 -17.8916 -15.6399 -15.6399 -15.6311 -15.6311
-8.1222 -8.1222 -8.1118 -8.1118 -6.6679 -6.6679 -6.6552 -6.6552
-5.8720 -5.8720 -5.8410 -5.8410 -5.8078 -5.8078 -5.7976 -5.7976
-4.4172 -4.4172 -4.3869 -4.3869 -3.7424 -3.7424 -3.7021 -3.7021
-3.5790 -3.5790 -3.5353 -3.5353 -1.8483 -1.8483 -1.8218 -1.8218
-1.2522 -1.2522 -1.1992 -1.1992 -0.1690 -0.1690 -0.1291 -0.1291
0.9803 0.9803 1.0279 1.0279 1.4254 1.4254 1.4830 1.4830
2.0870 2.0870 2.1122 2.1122 7.2695 7.2695 7.3555 7.3555
8.2622 8.2622 8.7511 8.7511 9.9347 9.9347 10.1833 10.1833
10.5069 10.5069
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 0.0000 0.0000 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 = 0.4000 0.4041 0.0894 ( 7824 PWs) bands (ev):
-23.0925 -23.0925 -23.0874 -23.0874 -21.9218 -21.9218 -21.9198 -21.9198
-17.8975 -17.8975 -17.8936 -17.8936 -15.6404 -15.6404 -15.6307 -15.6307
-8.0904 -8.0904 -8.0802 -8.0802 -6.6932 -6.6932 -6.6774 -6.6774
-5.9144 -5.9144 -5.8758 -5.8758 -5.8186 -5.8186 -5.7981 -5.7981
-4.3675 -4.3675 -4.3441 -4.3441 -3.7360 -3.7360 -3.7039 -3.7039
-3.5876 -3.5876 -3.5302 -3.5302 -1.8337 -1.8337 -1.8241 -1.8241
-1.2959 -1.2959 -1.2515 -1.2515 -0.1344 -0.1344 -0.0924 -0.0924
0.9635 0.9635 1.0117 1.0117 1.4425 1.4425 1.5133 1.5133
2.0775 2.0775 2.1305 2.1305 7.2129 7.2129 7.3047 7.3047
8.2692 8.2692 8.7112 8.7112 9.8245 9.8245 10.0920 10.0920
10.3444 10.3444
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 0.0000 0.0000 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 = 0.4000 0.4041-0.5526 ( 7843 PWs) bands (ev):
-23.0920 -23.0920 -23.0875 -23.0875 -21.9232 -21.9232 -21.9192 -21.9192
-17.8968 -17.8968 -17.8938 -17.8938 -15.6383 -15.6383 -15.6329 -15.6329
-8.0890 -8.0890 -8.0809 -8.0809 -6.6879 -6.6879 -6.6760 -6.6760
-5.9009 -5.9009 -5.8740 -5.8740 -5.8133 -5.8133 -5.7950 -5.7950
-4.3909 -4.3909 -4.3684 -4.3684 -3.7235 -3.7235 -3.7041 -3.7041
-3.5995 -3.5995 -3.5337 -3.5337 -1.8372 -1.8372 -1.8217 -1.8217
-1.3049 -1.3049 -1.2550 -1.2550 -0.1419 -0.1419 -0.0861 -0.0861
0.9796 0.9796 1.0036 1.0036 1.4405 1.4405 1.5065 1.5065
2.1019 2.1019 2.1864 2.1864 7.1731 7.1731 7.2822 7.2822
8.2699 8.2699 8.6760 8.6760 9.8281 9.8281 10.1084 10.1084
10.3265 10.3265
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 0.0000 0.0000 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 = 0.4000 0.4041-0.3386 ( 7826 PWs) bands (ev):
-23.0909 -23.0909 -23.0870 -23.0870 -21.9247 -21.9247 -21.9209 -21.9209
-17.8950 -17.8950 -17.8918 -17.8918 -15.6374 -15.6374 -15.6338 -15.6338
-8.1203 -8.1203 -8.1129 -8.1129 -6.6623 -6.6623 -6.6551 -6.6551
-5.8600 -5.8600 -5.8453 -5.8453 -5.8009 -5.8009 -5.7849 -5.7849
-4.4429 -4.4429 -4.4117 -4.4117 -3.7306 -3.7306 -3.7046 -3.7046
-3.5874 -3.5874 -3.5387 -3.5387 -1.8503 -1.8503 -1.8210 -1.8210
-1.2624 -1.2624 -1.2038 -1.2038 -0.1750 -0.1750 -0.1216 -0.1216
0.9972 0.9972 1.0166 1.0166 1.4255 1.4255 1.4773 1.4773
2.1055 2.1055 2.1718 2.1718 7.2288 7.2288 7.3362 7.3362
8.2576 8.2576 8.7117 8.7117 10.0657 10.0657 10.0792 10.0792
10.4342 10.4342
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 0.0000 0.0000 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 = 0.4000-0.6061 0.1869 ( 7836 PWs) bands (ev):
-23.0869 -23.0869 -23.0861 -23.0861 -21.9224 -21.9224 -21.9210 -21.9210
-17.9012 -17.9012 -17.8977 -17.8977 -15.6420 -15.6420 -15.6358 -15.6358
-8.1414 -8.1414 -8.1341 -8.1341 -6.6689 -6.6689 -6.6602 -6.6602
-5.8767 -5.8767 -5.8554 -5.8554 -5.7996 -5.7996 -5.7857 -5.7857
-4.3694 -4.3694 -4.3246 -4.3246 -3.7558 -3.7558 -3.7140 -3.7140
-3.5815 -3.5815 -3.5420 -3.5420 -1.8297 -1.8297 -1.8041 -1.8041
-1.2218 -1.2218 -1.1691 -1.1691 -0.2113 -0.2113 -0.1466 -0.1466
0.9785 0.9785 0.9905 0.9905 1.4484 1.4484 1.4991 1.4991
2.1305 2.1305 2.1489 2.1489 7.0651 7.0651 7.1569 7.1569
8.2544 8.2544 8.7651 8.7651 9.9692 9.9692 10.2676 10.2676
10.4761 10.4761
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 0.0000 0.0000 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 = 0.4000-0.6061 0.4009 ( 7831 PWs) bands (ev):
-23.0878 -23.0878 -23.0864 -23.0864 -21.9217 -21.9217 -21.9193 -21.9193
-17.9025 -17.9025 -17.8994 -17.8994 -15.6420 -15.6420 -15.6358 -15.6358
-8.1173 -8.1173 -8.1107 -8.1107 -6.6850 -6.6850 -6.6756 -6.6756
-5.8963 -5.8963 -5.8710 -5.8710 -5.8149 -5.8149 -5.7997 -5.7997
-4.3352 -4.3352 -4.2997 -4.2997 -3.7458 -3.7458 -3.7143 -3.7143
-3.5930 -3.5930 -3.5386 -3.5386 -1.8216 -1.8216 -1.8034 -1.8034
-1.2598 -1.2598 -1.2118 -1.2118 -0.1766 -0.1766 -0.1246 -0.1246
0.9653 0.9653 0.9854 0.9854 1.4575 1.4575 1.5179 1.5179
2.1253 2.1253 2.1823 2.1823 7.0189 7.0189 7.1152 7.1152
8.2588 8.2588 8.7506 8.7506 9.8363 9.8363 10.1056 10.1056
10.3421 10.3421
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 0.0000 0.0000 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 = 0.4000-0.6061-0.2411 ( 7850 PWs) bands (ev):
-23.0885 -23.0885 -23.0867 -23.0867 -21.9209 -21.9209 -21.9178 -21.9178
-17.9037 -17.9037 -17.9011 -17.9011 -15.6420 -15.6420 -15.6358 -15.6358
-8.0914 -8.0914 -8.0873 -8.0873 -6.7024 -6.7024 -6.6920 -6.6920
-5.9207 -5.9207 -5.8929 -5.8929 -5.8218 -5.8218 -5.8083 -5.8083
-4.3014 -4.3014 -4.2772 -4.2772 -3.7336 -3.7336 -3.7151 -3.7151
-3.6052 -3.6052 -3.5347 -3.5347 -1.8103 -1.8103 -1.8061 -1.8061
-1.2950 -1.2950 -1.2535 -1.2535 -0.1505 -0.1505 -0.0990 -0.0990
0.9547 0.9547 0.9785 0.9785 1.4684 1.4684 1.5370 1.5370
2.1258 2.1258 2.2080 2.2080 6.9688 6.9688 7.0733 7.0733
8.2701 8.2701 8.7304 8.7304 9.7548 9.7548 9.9936 9.9936
10.3537 10.3537
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 0.0000 0.0000 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 6.4029 ev
! total energy = -387.65649814 Ry
Harris-Foulkes estimate = -387.65649814 Ry
estimated scf accuracy < 1.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -188.28663984 Ry
hartree contribution = 124.79706199 Ry
xc contribution = -98.27000602 Ry
ewald contribution = -225.89691427 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 14 iterations
Writing output data file RbSO2F.save
init_run : 3.92s CPU 4.18s WALL ( 1 calls)
electrons : 162.02s CPU 165.40s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.24s CPU 3.30s WALL ( 1 calls)
potinit : 0.12s CPU 0.12s WALL ( 1 calls)
Called by electrons:
c_bands : 138.30s CPU 139.98s WALL ( 14 calls)
sum_band : 21.38s CPU 22.24s WALL ( 14 calls)
v_of_rho : 0.10s CPU 0.11s WALL ( 15 calls)
v_h : 0.00s CPU 0.01s WALL ( 15 calls)
v_xc : 0.10s CPU 0.10s WALL ( 15 calls)
newd : 2.19s CPU 3.03s WALL ( 15 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.65s CPU 0.64s WALL ( 1218 calls)
cegterg : 131.54s CPU 132.92s WALL ( 588 calls)
Called by sum_band:
sum_band:bec : 3.10s CPU 3.17s WALL ( 588 calls)
addusdens : 1.55s CPU 2.24s WALL ( 14 calls)
Called by *egterg:
h_psi : 83.35s CPU 84.24s WALL ( 2348 calls)
s_psi : 6.52s CPU 6.54s WALL ( 2348 calls)
g_psi : 0.20s CPU 0.23s WALL ( 1718 calls)
cdiaghg : 26.75s CPU 27.01s WALL ( 2306 calls)
cegterg:over : 5.90s CPU 5.97s WALL ( 1718 calls)
cegterg:upda : 4.78s CPU 4.92s WALL ( 1718 calls)
cegterg:last : 1.66s CPU 1.75s WALL ( 588 calls)
cdiaghg:chol : 1.61s CPU 1.61s WALL ( 2306 calls)
cdiaghg:inve : 1.17s CPU 1.12s WALL ( 2306 calls)
cdiaghg:para : 1.89s CPU 2.03s WALL ( 4612 calls)
Called by h_psi:
h_psi:vloc : 68.78s CPU 69.53s WALL ( 2348 calls)
h_psi:vnl : 14.15s CPU 14.31s WALL ( 2348 calls)
add_vuspsi : 7.29s CPU 7.40s WALL ( 2348 calls)
General routines
calbec : 9.39s CPU 9.36s WALL ( 2936 calls)
fft : 0.31s CPU 0.30s WALL ( 449 calls)
ffts : 0.02s CPU 0.03s WALL ( 116 calls)
fftw : 75.69s CPU 76.45s WALL ( 626144 calls)
interpolate : 0.09s CPU 0.09s WALL ( 116 calls)
Parallel routines
fft_scatter : 25.39s CPU 26.14s WALL ( 626709 calls)
PWSCF : 2m52.53s CPU 2m58.41s WALL
This run was terminated on: 18:28:45 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=