Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:34:15
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 & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group 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 50 29 8 2864 1262 200
Max 51 30 9 2874 1283 209
Sum 1813 1069 313 103241 45813 7395
bravais-lattice index = 14
lattice parameter (alat) = 9.0660 a.u.
unit-cell volume = 1050.3569 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 74.00
number of Kohn-Sham states= 88
kinetic-energy cutoff = 47.0000 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)= 9.066019 celldm(2)= 1.000620 celldm(3)= 1.724012
celldm(4)= 0.287888 celldm(5)= 0.287210 celldm(6)= 0.499587
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.499897 0.866801 0.000000 )
a(3) = ( 0.495154 0.287383 1.626177 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.576715 -0.202571 )
b(2) = ( 0.000000 1.153668 -0.203879 )
b(3) = ( 0.000000 0.000000 0.614939 )
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 Fe read from file:
/users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1f786298b0c3f78d6037ec413201e537
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1191 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
S 6.00 32.06500 S( 1.00)
O 6.00 15.99940 O( 1.00)
Fe 8.00 55.84500 Fe( 1.00)
2 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inversion
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group C_i (-1)
there are 4 classes and 2 irreducible representations
the character table:
E -E i -i
G_2+ 1.00 -1.00 1.00 -1.00
G_2- 1.00 -1.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
i 2
inversion
-i -2
inversion E
Cartesian axes
number of k points= 56 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.2049798), wk = 0.0185185
k( 3) = ( 0.0000000 0.1922779 -0.0339799), wk = 0.0185185
k( 4) = ( 0.0000000 0.1922779 0.1709999), wk = 0.0185185
k( 5) = ( 0.0000000 0.1922779 -0.2389597), wk = 0.0185185
k( 6) = ( 0.0000000 0.3845559 -0.0679598), wk = 0.0185185
k( 7) = ( 0.0000000 0.3845559 0.1370200), wk = 0.0185185
k( 8) = ( 0.0000000 0.3845559 -0.2729396), wk = 0.0185185
k( 9) = ( 0.0000000 -0.5768338 0.1019397), wk = 0.0092593
k( 10) = ( 0.0000000 -0.5768338 0.3069195), wk = 0.0185185
k( 11) = ( 0.1666667 -0.0961192 -0.0337618), wk = 0.0185185
k( 12) = ( 0.1666667 -0.0961192 0.1712180), wk = 0.0185185
k( 13) = ( 0.1666667 -0.0961192 -0.2387416), wk = 0.0185185
k( 14) = ( 0.1666667 0.0961588 -0.0677417), wk = 0.0185185
k( 15) = ( 0.1666667 0.0961588 0.1372380), wk = 0.0185185
k( 16) = ( 0.1666667 0.0961588 -0.2727215), wk = 0.0185185
k( 17) = ( 0.1666667 0.2884367 -0.1017217), wk = 0.0185185
k( 18) = ( 0.1666667 0.2884367 0.1032581), wk = 0.0185185
k( 19) = ( 0.1666667 0.2884367 -0.3067015), wk = 0.0185185
k( 20) = ( 0.1666667 -0.6729530 0.0681779), wk = 0.0185185
k( 21) = ( 0.1666667 -0.6729530 0.2731577), wk = 0.0185185
k( 22) = ( 0.1666667 -0.6729530 -0.1368019), wk = 0.0185185
k( 23) = ( 0.1666667 -0.4806750 0.0341980), wk = 0.0185185
k( 24) = ( 0.1666667 -0.4806750 0.2391778), wk = 0.0185185
k( 25) = ( 0.1666667 -0.4806750 -0.1707818), wk = 0.0185185
k( 26) = ( 0.1666667 -0.2883971 0.0002181), wk = 0.0185185
k( 27) = ( 0.1666667 -0.2883971 0.2051979), wk = 0.0185185
k( 28) = ( 0.1666667 -0.2883971 -0.2047617), wk = 0.0185185
k( 29) = ( 0.3333333 -0.1922383 -0.0675237), wk = 0.0185185
k( 30) = ( 0.3333333 -0.1922383 0.1374561), wk = 0.0185185
k( 31) = ( 0.3333333 -0.1922383 -0.2725034), wk = 0.0185185
k( 32) = ( 0.3333333 0.0000396 -0.1015036), wk = 0.0185185
k( 33) = ( 0.3333333 0.0000396 0.1034762), wk = 0.0185185
k( 34) = ( 0.3333333 0.0000396 -0.3064834), wk = 0.0185185
k( 35) = ( 0.3333333 0.1923176 -0.1354835), wk = 0.0185185
k( 36) = ( 0.3333333 0.1923176 0.0694963), wk = 0.0185185
k( 37) = ( 0.3333333 0.1923176 -0.3404633), wk = 0.0185185
k( 38) = ( 0.3333333 -0.7690721 0.0344161), wk = 0.0185185
k( 39) = ( 0.3333333 -0.7690721 0.2393959), wk = 0.0185185
k( 40) = ( 0.3333333 -0.7690721 -0.1705637), wk = 0.0185185
k( 41) = ( 0.3333333 -0.5767942 0.0004362), wk = 0.0185185
k( 42) = ( 0.3333333 -0.5767942 0.2054160), wk = 0.0185185
k( 43) = ( 0.3333333 -0.5767942 -0.2045436), wk = 0.0185185
k( 44) = ( 0.3333333 -0.3845162 -0.0335437), wk = 0.0185185
k( 45) = ( 0.3333333 -0.3845162 0.1714360), wk = 0.0185185
k( 46) = ( 0.3333333 -0.3845162 -0.2385235), wk = 0.0185185
k( 47) = ( -0.5000000 0.2883575 0.1012855), wk = 0.0092593
k( 48) = ( -0.5000000 0.2883575 0.3062653), wk = 0.0185185
k( 49) = ( -0.5000000 0.4806354 0.0673056), wk = 0.0185185
k( 50) = ( -0.5000000 0.4806354 0.2722854), wk = 0.0185185
k( 51) = ( -0.5000000 0.4806354 -0.1376742), wk = 0.0185185
k( 52) = ( -0.5000000 0.6729133 0.0333257), wk = 0.0185185
k( 53) = ( -0.5000000 0.6729133 0.2383054), wk = 0.0185185
k( 54) = ( -0.5000000 0.6729133 -0.1716541), wk = 0.0185185
k( 55) = ( -0.5000000 -0.2884764 0.2032252), wk = 0.0092593
k( 56) = ( -0.5000000 -0.2884764 0.4082050), wk = 0.0185185
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185
k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185
k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185
k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185
k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185
k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593
k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185
k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185
k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0185185
k( 13) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0185185
k( 14) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185
k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185
k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185
k( 17) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185
k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185
k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185
k( 20) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185
k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185
k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185
k( 23) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0185185
k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185
k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185
k( 26) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0185185
k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185
k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185
k( 29) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185
k( 30) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0185185
k( 31) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0185185
k( 32) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185
k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185
k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185
k( 35) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185
k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185
k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185
k( 38) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185
k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185
k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185
k( 41) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0185185
k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185
k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185
k( 44) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0185185
k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185
k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185
k( 47) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0092593
k( 48) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0185185
k( 49) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0185185
k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185
k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185
k( 52) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0185185
k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185
k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185
k( 55) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593
k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185
Dense grid: 103241 G-vectors FFT dimensions: ( 54, 54, 90)
Smooth grid: 45813 G-vectors FFT dimensions: ( 40, 40, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.45 Mb ( 332, 88)
NL pseudopotentials 0.58 Mb ( 166, 228)
Each V/rho on FFT grid 0.13 Mb ( 8748)
Each G-vector array 0.02 Mb ( 2865)
G-vector shells 0.02 Mb ( 2823)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.78 Mb ( 332, 352)
Each subspace H/S matrix 0.12 Mb ( 88, 88)
Each <psi_i|beta_j> matrix 0.61 Mb ( 228, 2, 88)
Arrays for rho mixing 1.07 Mb ( 8748, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 73.99939, renormalised to 74.00000
Starting wfc are 106 randomized atomic wfcs
total cpu time spent up to now is 9.8 secs
per-process dynamical memory: 4.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.1
total cpu time spent up to now is 33.0 secs
total energy = -383.37266100 Ry
Harris-Foulkes estimate = -395.12203175 Ry
estimated scf accuracy < 13.83917949 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.0
total cpu time spent up to now is 59.2 secs
total energy = -378.35387018 Ry
Harris-Foulkes estimate = -430.92310283 Ry
estimated scf accuracy < 219.63182878 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.1
total cpu time spent up to now is 86.2 secs
total energy = -393.46723128 Ry
Harris-Foulkes estimate = -398.78865678 Ry
estimated scf accuracy < 33.52415579 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
total cpu time spent up to now is 106.6 secs
total energy = -393.01318916 Ry
Harris-Foulkes estimate = -394.90838654 Ry
estimated scf accuracy < 14.07926424 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.4
total cpu time spent up to now is 120.8 secs
total energy = -392.77403265 Ry
Harris-Foulkes estimate = -394.62953267 Ry
estimated scf accuracy < 16.36998287 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.2
total cpu time spent up to now is 134.7 secs
total energy = -393.40616046 Ry
Harris-Foulkes estimate = -394.56945243 Ry
estimated scf accuracy < 10.41160122 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 1.4
total cpu time spent up to now is 149.1 secs
total energy = -394.00544037 Ry
Harris-Foulkes estimate = -394.04415059 Ry
estimated scf accuracy < 4.33724527 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.86E-03, avg # of iterations = 1.3
total cpu time spent up to now is 163.5 secs
total energy = -393.96866231 Ry
Harris-Foulkes estimate = -394.03247117 Ry
estimated scf accuracy < 3.81942319 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.16E-03, avg # of iterations = 1.0
total cpu time spent up to now is 177.5 secs
total energy = -393.83700114 Ry
Harris-Foulkes estimate = -393.99262897 Ry
estimated scf accuracy < 3.24183729 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.38E-03, avg # of iterations = 1.1
total cpu time spent up to now is 192.6 secs
total energy = -393.87924489 Ry
Harris-Foulkes estimate = -393.97252159 Ry
estimated scf accuracy < 3.80833452 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.38E-03, avg # of iterations = 1.0
total cpu time spent up to now is 206.6 secs
total energy = -393.90071125 Ry
Harris-Foulkes estimate = -393.94275290 Ry
estimated scf accuracy < 0.54466694 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.36E-04, avg # of iterations = 1.1
total cpu time spent up to now is 220.8 secs
total energy = -393.91477426 Ry
Harris-Foulkes estimate = -393.98948754 Ry
estimated scf accuracy < 4.24683886 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.36E-04, avg # of iterations = 1.0
total cpu time spent up to now is 234.8 secs
total energy = -393.93428112 Ry
Harris-Foulkes estimate = -393.93985298 Ry
estimated scf accuracy < 0.10706261 Ry
iteration # 14 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.45E-04, avg # of iterations = 6.5
total cpu time spent up to now is 254.0 secs
total energy = -393.93407088 Ry
Harris-Foulkes estimate = -393.94134938 Ry
estimated scf accuracy < 0.38692877 Ry
iteration # 15 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.45E-04, avg # of iterations = 1.2
total cpu time spent up to now is 268.2 secs
total energy = -393.93808530 Ry
Harris-Foulkes estimate = -393.93899846 Ry
estimated scf accuracy < 0.04587254 Ry
iteration # 16 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 6.20E-05, avg # of iterations = 9.3
total cpu time spent up to now is 290.5 secs
total energy = -393.93858258 Ry
Harris-Foulkes estimate = -393.93983191 Ry
estimated scf accuracy < 0.07107211 Ry
iteration # 17 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.20E-05, avg # of iterations = 1.5
total cpu time spent up to now is 304.7 secs
total energy = -393.93676423 Ry
Harris-Foulkes estimate = -393.93915659 Ry
estimated scf accuracy < 0.02315100 Ry
iteration # 18 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 3.13E-05, avg # of iterations = 4.6
total cpu time spent up to now is 321.4 secs
total energy = -393.93808857 Ry
Harris-Foulkes estimate = -393.94017588 Ry
estimated scf accuracy < 0.13083663 Ry
iteration # 19 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.13E-05, avg # of iterations = 1.0
total cpu time spent up to now is 335.5 secs
total energy = -393.93825523 Ry
Harris-Foulkes estimate = -393.93889153 Ry
estimated scf accuracy < 0.01831605 Ry
iteration # 20 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-05, avg # of iterations = 1.0
total cpu time spent up to now is 349.6 secs
total energy = -393.93840822 Ry
Harris-Foulkes estimate = -393.93857076 Ry
estimated scf accuracy < 0.02394003 Ry
iteration # 21 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-05, avg # of iterations = 1.0
total cpu time spent up to now is 363.9 secs
total energy = -393.93792752 Ry
Harris-Foulkes estimate = -393.93848481 Ry
estimated scf accuracy < 0.01936248 Ry
iteration # 22 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-05, avg # of iterations = 1.0
total cpu time spent up to now is 378.0 secs
total energy = -393.93820583 Ry
Harris-Foulkes estimate = -393.93839495 Ry
estimated scf accuracy < 0.00500074 Ry
iteration # 23 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.76E-06, avg # of iterations = 4.1
total cpu time spent up to now is 394.1 secs
total energy = -393.93815931 Ry
Harris-Foulkes estimate = -393.93842324 Ry
estimated scf accuracy < 0.00746863 Ry
iteration # 24 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 6.76E-06, avg # of iterations = 1.5
total cpu time spent up to now is 407.1 secs
total energy = -393.93820208 Ry
Harris-Foulkes estimate = -393.93838415 Ry
estimated scf accuracy < 0.00156204 Ry
iteration # 25 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
ethr = 2.11E-06, avg # of iterations = 9.0
total cpu time spent up to now is 429.0 secs
total energy = -393.93829222 Ry
Harris-Foulkes estimate = -393.93831051 Ry
estimated scf accuracy < 0.00066233 Ry
iteration # 26 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 8.95E-07, avg # of iterations = 1.7
total cpu time spent up to now is 443.7 secs
total energy = -393.93830091 Ry
Harris-Foulkes estimate = -393.93830504 Ry
estimated scf accuracy < 0.00005290 Ry
iteration # 27 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 7.15E-08, avg # of iterations = 2.8
total cpu time spent up to now is 460.0 secs
total energy = -393.93830460 Ry
Harris-Foulkes estimate = -393.93831023 Ry
estimated scf accuracy < 0.00029263 Ry
iteration # 28 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.15E-08, avg # of iterations = 1.0
total cpu time spent up to now is 474.2 secs
total energy = -393.93830760 Ry
Harris-Foulkes estimate = -393.93830853 Ry
estimated scf accuracy < 0.00000652 Ry
iteration # 29 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 8.80E-09, avg # of iterations = 3.6
total cpu time spent up to now is 492.8 secs
total energy = -393.93830878 Ry
Harris-Foulkes estimate = -393.93830928 Ry
estimated scf accuracy < 0.00002039 Ry
iteration # 30 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.80E-09, avg # of iterations = 1.0
total cpu time spent up to now is 506.5 secs
total energy = -393.93830901 Ry
Harris-Foulkes estimate = -393.93830910 Ry
estimated scf accuracy < 0.00000094 Ry
iteration # 31 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 2.7
total cpu time spent up to now is 523.8 secs
total energy = -393.93830906 Ry
Harris-Foulkes estimate = -393.93830922 Ry
estimated scf accuracy < 0.00000219 Ry
iteration # 32 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.27E-09, avg # of iterations = 1.0
total cpu time spent up to now is 537.8 secs
total energy = -393.93830915 Ry
Harris-Foulkes estimate = -393.93830917 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 33 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.08E-10, avg # of iterations = 1.0
total cpu time spent up to now is 551.9 secs
total energy = -393.93830915 Ry
Harris-Foulkes estimate = -393.93830918 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 34 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.74E-10, avg # of iterations = 1.0
total cpu time spent up to now is 566.1 secs
total energy = -393.93830916 Ry
Harris-Foulkes estimate = -393.93830917 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 35 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-10, avg # of iterations = 2.5
total cpu time spent up to now is 582.0 secs
total energy = -393.93830916 Ry
Harris-Foulkes estimate = -393.93830918 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 36 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-10, avg # of iterations = 1.0
total cpu time spent up to now is 596.1 secs
total energy = -393.93830917 Ry
Harris-Foulkes estimate = -393.93830918 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 37 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.40E-11, avg # of iterations = 3.6
total cpu time spent up to now is 615.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5685 PWs) bands (ev):
-21.8922 -21.8922 -21.7501 -21.7501 -17.5891 -17.5891 -17.4997 -17.4997
-17.4587 -17.4587 -17.4076 -17.4076 -17.3117 -17.3117 -17.1574 -17.1574
-12.9259 -12.9259 -8.0258 -8.0258 -7.1682 -7.1682 -5.3733 -5.3733
-5.3523 -5.3523 -5.2266 -5.2266 -5.1873 -5.1873 -3.9455 -3.9455
-3.5501 -3.5501 -2.3323 -2.3323 -2.2978 -2.2978 -1.9405 -1.9405
-1.1807 -1.1807 -1.0466 -1.0466 -0.8001 -0.8001 -0.7473 -0.7473
-0.5357 -0.5357 -0.4037 -0.4037 -0.2917 -0.2917 0.0019 0.0019
0.4723 0.4723 1.1000 1.1000 1.2221 1.2221 1.2706 1.2706
1.3266 1.3266 1.7784 1.7784 1.8028 1.8028 1.8805 1.8805
2.0837 2.0837 2.1617 2.1617 2.2275 2.2275 3.4496 3.4496
3.5360 3.5360 8.8364 8.8364 10.3927 10.3927 11.0431 11.0433
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
0.9995 0.9995 0.8622 0.8622 0.0471 0.0471 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 0.2050 ( 5683 PWs) bands (ev):
-21.8859 -21.8859 -21.7571 -21.7571 -17.5764 -17.5764 -17.5079 -17.5079
-17.4581 -17.4581 -17.4081 -17.4081 -17.2888 -17.2888 -17.1852 -17.1852
-12.9255 -12.9255 -7.9962 -7.9962 -7.2029 -7.2029 -5.3705 -5.3705
-5.3478 -5.3478 -5.2287 -5.2287 -5.1923 -5.1923 -3.9172 -3.9172
-3.6532 -3.6532 -2.3242 -2.3242 -2.2948 -2.2948 -1.6967 -1.6967
-1.2285 -1.2285 -1.0740 -1.0740 -0.7642 -0.7642 -0.6891 -0.6891
-0.6329 -0.6329 -0.4546 -0.4546 -0.3305 -0.3305 -0.0159 -0.0159
0.4428 0.4428 1.1219 1.1219 1.2232 1.2232 1.3001 1.3001
1.3291 1.3291 1.7646 1.7646 1.7843 1.7843 1.8776 1.8776
2.0777 2.0777 2.1554 2.1554 2.1976 2.1976 3.4789 3.4789
3.5629 3.5629 9.1567 9.1567 10.1199 10.1199 10.9940 10.9940
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
0.9997 0.9997 0.9086 0.9086 0.3089 0.3089 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1923-0.0340 ( 5683 PWs) bands (ev):
-21.8665 -21.8665 -21.7451 -21.7451 -17.6032 -17.6032 -17.5618 -17.5618
-17.4729 -17.4729 -17.4142 -17.4142 -17.2979 -17.2979 -17.1639 -17.1639
-12.9276 -12.9276 -7.8530 -7.8530 -7.1531 -7.1531 -5.3701 -5.3701
-5.3341 -5.3341 -5.2307 -5.2307 -5.1135 -5.1135 -3.8584 -3.8584
-3.5921 -3.5921 -2.3115 -2.3115 -2.2339 -2.2339 -1.9589 -1.9589
-1.2073 -1.2073 -1.1242 -1.1242 -0.9504 -0.9504 -0.8167 -0.8167
-0.6861 -0.6861 -0.4849 -0.4849 -0.3682 -0.3682 0.2375 0.2375
0.4074 0.4074 0.9401 0.9401 1.1380 1.1380 1.1504 1.1504
1.3632 1.3632 1.7910 1.7910 1.9135 1.9135 1.9818 1.9818
2.1021 2.1021 2.1803 2.1803 2.2476 2.2476 3.4432 3.4432
3.5454 3.5454 9.2446 9.2446 10.6441 10.6441 11.0222 11.0223
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
0.9980 0.9980 0.6138 0.6138 0.0112 0.0112 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1923 0.1710 ( 5703 PWs) bands (ev):
-21.8628 -21.8628 -21.7491 -21.7491 -17.6073 -17.6073 -17.5596 -17.5596
-17.4728 -17.4728 -17.4143 -17.4143 -17.2673 -17.2673 -17.1927 -17.1927
-12.9275 -12.9275 -7.8350 -7.8350 -7.1749 -7.1749 -5.3733 -5.3733
-5.3281 -5.3281 -5.2269 -5.2269 -5.1205 -5.1205 -3.8551 -3.8551
-3.6336 -3.6336 -2.2978 -2.2978 -2.2231 -2.2231 -1.8455 -1.8455
-1.2509 -1.2509 -1.1156 -1.1156 -0.9539 -0.9539 -0.7414 -0.7414
-0.7045 -0.7045 -0.5414 -0.5414 -0.4188 -0.4188 0.2035 0.2035
0.3967 0.3967 0.8700 0.8700 1.1582 1.1582 1.2548 1.2548
1.3552 1.3552 1.7649 1.7649 1.9203 1.9203 1.9861 1.9861
2.0981 2.0981 2.1686 2.1686 2.2468 2.2468 3.4506 3.4506
3.5572 3.5572 9.4240 9.4240 10.5185 10.5185 10.9450 10.9451
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
0.9985 0.9985 0.7892 0.7892 0.0119 0.0119 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1923-0.2390 ( 5712 PWs) bands (ev):
-21.8597 -21.8597 -21.7525 -21.7525 -17.5945 -17.5945 -17.5640 -17.5640
-17.4724 -17.4724 -17.4153 -17.4153 -17.2842 -17.2842 -17.1838 -17.1838
-12.9274 -12.9274 -7.8191 -7.8191 -7.1928 -7.1928 -5.3700 -5.3700
-5.3290 -5.3290 -5.2304 -5.2304 -5.1174 -5.1174 -3.8148 -3.8148
-3.7075 -3.7075 -2.3049 -2.3049 -2.2291 -2.2291 -1.7158 -1.7158
-1.2668 -1.2668 -1.1416 -1.1416 -0.9225 -0.9225 -0.7587 -0.7587
-0.6776 -0.6776 -0.5916 -0.5916 -0.4509 -0.4509 0.2107 0.2107
0.3602 0.3602 0.9513 0.9513 1.0882 1.0882 1.2235 1.2235
1.3423 1.3423 1.7962 1.7962 1.9438 1.9438 2.0371 2.0371
2.1055 2.1055 2.1725 2.1725 2.1915 2.1915 3.4559 3.4559
3.5484 3.5484 9.6051 9.6051 10.3398 10.3398 10.9362 10.9362
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
0.9974 0.9974 0.7379 0.7379 0.4106 0.4106 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3846-0.0680 ( 5718 PWs) bands (ev):
-21.8089 -21.8089 -21.7399 -21.7399 -17.6932 -17.6932 -17.6176 -17.6176
-17.4999 -17.4999 -17.4269 -17.4269 -17.2785 -17.2785 -17.1771 -17.1771
-12.9314 -12.9314 -7.4626 -7.4626 -7.0888 -7.0888 -5.6707 -5.6707
-5.2631 -5.2631 -5.0422 -5.0422 -4.9264 -4.9264 -3.7341 -3.7341
-3.5915 -3.5915 -2.3811 -2.3811 -2.0561 -2.0561 -1.9019 -1.9019
-1.4551 -1.4551 -1.2831 -1.2831 -1.0883 -1.0883 -1.0119 -1.0119
-0.9245 -0.9245 -0.6804 -0.6804 -0.4862 -0.4862 0.2144 0.2144
0.4838 0.4838 0.8114 0.8114 1.0273 1.0273 1.1302 1.1302
1.4255 1.4255 1.7492 1.7492 2.0457 2.0457 2.1207 2.1207
2.1553 2.1553 2.2225 2.2225 2.2635 2.2635 3.4655 3.4655
3.5690 3.5690 10.1664 10.1664 10.8312 10.8312 11.0244 11.0244
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 0.9922 0.9922
0.9088 0.9088 0.0666 0.0666 0.0035 0.0035 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3846 0.1370 ( 5716 PWs) bands (ev):
-21.8092 -21.8092 -21.7396 -21.7396 -17.6942 -17.6942 -17.6237 -17.6237
-17.5004 -17.5004 -17.4263 -17.4263 -17.2509 -17.2509 -17.1977 -17.1977
-12.9314 -12.9314 -7.4515 -7.4515 -7.1062 -7.1062 -5.6674 -5.6674
-5.2616 -5.2616 -5.0471 -5.0471 -4.9322 -4.9322 -3.6941 -3.6941
-3.6288 -3.6288 -2.3154 -2.3154 -2.0118 -2.0118 -1.9900 -1.9900
-1.4479 -1.4479 -1.2073 -1.2073 -1.1161 -1.1161 -1.0341 -1.0341
-0.8401 -0.8401 -0.7709 -0.7709 -0.5743 -0.5743 0.2580 0.2580
0.4590 0.4590 0.7750 0.7750 1.1076 1.1076 1.1995 1.1995
1.3319 1.3319 1.7737 1.7737 2.0084 2.0084 2.0849 2.0849
2.1511 2.1511 2.2334 2.2334 2.3000 2.3000 3.4735 3.4735
3.5785 3.5785 10.1813 10.1813 10.7741 10.7741 11.0226 11.0226
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 0.9994 0.9994
0.9317 0.9317 0.0310 0.0310 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3846-0.2729 ( 5713 PWs) bands (ev):
-21.8044 -21.8044 -21.7446 -21.7446 -17.6962 -17.6962 -17.6154 -17.6154
-17.4999 -17.4999 -17.4272 -17.4272 -17.2645 -17.2645 -17.1900 -17.1900
-12.9314 -12.9314 -7.4315 -7.4315 -7.1273 -7.1273 -5.6670 -5.6670
-5.2606 -5.2606 -5.0446 -5.0446 -4.9269 -4.9269 -3.7300 -3.7300
-3.6308 -3.6308 -2.3313 -2.3313 -2.0394 -2.0394 -1.8507 -1.8507
-1.4687 -1.4687 -1.2354 -1.2354 -1.1468 -1.1468 -0.9728 -0.9728
-0.8355 -0.8355 -0.7790 -0.7790 -0.5853 -0.5853 0.2347 0.2347
0.3989 0.3989 0.7899 0.7899 1.0553 1.0553 1.2526 1.2526
1.3396 1.3396 1.7920 1.7920 2.0310 2.0310 2.1333 2.1333
2.1639 2.1639 2.2084 2.2084 2.2636 2.2636 3.4749 3.4749
3.5583 3.5583 10.3660 10.3660 10.7462 10.7462 10.9598 10.9598
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 0.9804 0.9804
0.8417 0.8417 0.1678 0.1678 0.0035 0.0035 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5768 0.1019 ( 5726 PWs) bands (ev):
-21.7673 -21.7673 -21.7493 -21.7493 -17.7517 -17.7517 -17.6312 -17.6312
-17.5125 -17.5125 -17.4338 -17.4338 -17.2694 -17.2694 -17.1844 -17.1844
-12.9334 -12.9334 -7.2807 -7.2807 -6.9640 -6.9640 -5.8899 -5.8899
-5.2183 -5.2183 -4.9656 -4.9656 -4.8077 -4.8077 -3.7441 -3.7441
-3.5022 -3.5022 -2.4316 -2.4316 -1.9111 -1.9111 -1.8468 -1.8468
-1.7799 -1.7799 -1.2433 -1.2433 -1.1659 -1.1659 -1.1505 -1.1505
-1.0551 -1.0551 -0.7007 -0.7007 -0.5533 -0.5533 0.1129 0.1129
0.3875 0.3875 0.9049 0.9049 1.0155 1.0155 1.2602 1.2602
1.4545 1.4545 1.7105 1.7105 1.9447 1.9447 2.1346 2.1346
2.1924 2.1924 2.2619 2.2619 2.3167 2.3167 3.4933 3.4933
3.6099 3.6099 10.6235 10.6237 10.8134 10.8134 11.1537 11.1543
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 0.9786 0.9786
0.3952 0.3952 0.0039 0.0039 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5768 0.3069 ( 5733 PWs) bands (ev):
-21.7710 -21.7710 -21.7455 -21.7455 -17.7508 -17.7508 -17.6389 -17.6389
-17.5129 -17.5129 -17.4331 -17.4331 -17.2504 -17.2504 -17.1966 -17.1966
-12.9335 -12.9335 -7.2574 -7.2574 -6.9977 -6.9977 -5.8833 -5.8833
-5.2176 -5.2176 -4.9766 -4.9766 -4.8146 -4.8146 -3.6791 -3.6791
-3.5566 -3.5566 -2.3535 -2.3535 -1.9511 -1.9511 -1.9102 -1.9102
-1.7258 -1.7258 -1.2118 -1.2118 -1.1122 -1.1122 -1.0943 -1.0943
-0.9719 -0.9719 -0.8790 -0.8790 -0.7007 -0.7007 0.2035 0.2035
0.3646 0.3646 0.8904 0.8904 1.0632 1.0632 1.2470 1.2470
1.3327 1.3327 1.7753 1.7753 2.0255 2.0255 2.1608 2.1608
2.1907 2.1907 2.2370 2.2370 2.2927 2.2927 3.4901 3.4901
3.6095 3.6095 10.6292 10.6292 10.7417 10.7417 11.1529 11.1532
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 0.8697 0.8697
0.4247 0.4247 0.0241 0.0241 0.0004 0.0004 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0961-0.0338 ( 5687 PWs) bands (ev):
-21.8665 -21.8665 -21.7449 -21.7449 -17.6158 -17.6158 -17.5192 -17.5192
-17.4790 -17.4790 -17.4555 -17.4555 -17.2850 -17.2850 -17.1601 -17.1601
-12.9271 -12.9271 -7.8543 -7.8543 -7.1508 -7.1508 -5.3673 -5.3673
-5.3403 -5.3403 -5.2042 -5.2042 -5.1311 -5.1311 -3.8580 -3.8580
-3.5947 -3.5947 -2.3424 -2.3424 -2.2043 -2.2043 -1.9666 -1.9666
-1.2580 -1.2580 -1.0877 -1.0877 -0.9048 -0.9048 -0.8091 -0.8091
-0.6847 -0.6847 -0.5086 -0.5086 -0.3762 -0.3762 0.2245 0.2245
0.4153 0.4153 0.9640 0.9640 1.1238 1.1238 1.1672 1.1672
1.2936 1.2936 1.7886 1.7886 1.9294 1.9294 1.9943 1.9943
2.1004 2.1004 2.2038 2.2038 2.2388 2.2388 3.4644 3.4644
3.5273 3.5273 9.2389 9.2389 10.6080 10.6080 10.9819 10.9821
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
0.9982 0.9982 0.2199 0.2199 0.0211 0.0211 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0961 0.1712 ( 5695 PWs) bands (ev):
-21.8622 -21.8622 -21.7496 -21.7496 -17.6069 -17.6069 -17.5258 -17.5258
-17.4781 -17.4781 -17.4560 -17.4560 -17.2761 -17.2761 -17.1718 -17.1718
-12.9270 -12.9270 -7.8330 -7.8330 -7.1772 -7.1772 -5.3641 -5.3641
-5.3428 -5.3428 -5.1965 -5.1965 -5.1357 -5.1357 -3.8404 -3.8404
-3.6588 -3.6588 -2.3318 -2.3318 -2.2068 -2.2068 -1.8179 -1.8179
-1.2917 -1.2917 -1.0628 -1.0628 -0.9381 -0.9381 -0.7996 -0.7996
-0.7247 -0.7247 -0.5219 -0.5219 -0.3936 -0.3936 0.1819 0.1819
0.4159 0.4159 0.9171 0.9171 1.1528 1.1528 1.2287 1.2287
1.3107 1.3107 1.7721 1.7721 1.9309 1.9309 1.9949 1.9949
2.1004 2.1004 2.1807 2.1807 2.2281 2.2281 3.4622 3.4622
3.5471 3.5471 9.4462 9.4462 10.4587 10.4587 10.9729 10.9729
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
0.9982 0.9982 0.6068 0.6068 0.0452 0.0452 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0961-0.2387 ( 5713 PWs) bands (ev):
-21.8601 -21.8601 -21.7518 -21.7518 -17.6089 -17.6089 -17.5234 -17.5234
-17.4780 -17.4780 -17.4577 -17.4577 -17.2560 -17.2560 -17.1907 -17.1907
-12.9269 -12.9269 -7.8247 -7.8247 -7.1869 -7.1869 -5.3649 -5.3649
-5.3375 -5.3375 -5.1999 -5.1999 -5.1358 -5.1358 -3.8367 -3.8367
-3.6834 -3.6834 -2.3214 -2.3214 -2.2115 -2.2115 -1.7226 -1.7226
-1.3373 -1.3373 -1.1217 -1.1217 -0.8765 -0.8765 -0.7803 -0.7803
-0.6781 -0.6781 -0.5736 -0.5736 -0.4431 -0.4431 0.1811 0.1811
0.3860 0.3860 0.9789 0.9789 1.0947 1.0947 1.2016 1.2016
1.3061 1.3061 1.7978 1.7978 1.9430 1.9430 2.0430 2.0430
2.1034 2.1034 2.1650 2.1650 2.2124 2.2124 3.4664 3.4664
3.5408 3.5408 9.5820 9.5820 10.3329 10.3329 10.9066 10.9066
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
0.9978 0.9978 0.8301 0.8301 0.1306 0.1306 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.0962-0.0677 ( 5692 PWs) bands (ev):
-21.8659 -21.8659 -21.7457 -21.7457 -17.6152 -17.6152 -17.5437 -17.5437
-17.4732 -17.4732 -17.4347 -17.4347 -17.2851 -17.2851 -17.1616 -17.1616
-12.9270 -12.9270 -7.8568 -7.8568 -7.1606 -7.1606 -5.3810 -5.3810
-5.3404 -5.3404 -5.1919 -5.1919 -5.1190 -5.1190 -3.8508 -3.8508
-3.6127 -3.6127 -2.3322 -2.3322 -2.2007 -2.2007 -1.9463 -1.9463
-1.1920 -1.1920 -1.1513 -1.1513 -0.9096 -0.9096 -0.7917 -0.7917
-0.6659 -0.6659 -0.5212 -0.5212 -0.4250 -0.4250 0.2175 0.2175
0.4004 0.4004 0.9969 0.9969 1.0874 1.0874 1.2407 1.2407
1.2850 1.2850 1.7842 1.7842 1.9058 1.9058 1.9743 1.9743
2.0976 2.0976 2.1871 2.1871 2.2648 2.2648 3.4594 3.4594
3.5403 3.5403 9.2493 9.2493 10.5387 10.5387 10.9405 10.9406
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
0.9986 0.9986 0.4913 0.4913 0.0032 0.0032 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.0962 0.1372 ( 5698 PWs) bands (ev):
-21.8639 -21.8639 -21.7479 -21.7479 -17.6187 -17.6187 -17.5411 -17.5411
-17.4733 -17.4733 -17.4350 -17.4350 -17.2652 -17.2652 -17.1802 -17.1802
-12.9270 -12.9270 -7.8492 -7.8492 -7.1689 -7.1689 -5.3807 -5.3807
-5.3414 -5.3414 -5.1948 -5.1948 -5.1157 -5.1157 -3.8597 -3.8597
-3.6196 -3.6196 -2.3304 -2.3304 -2.2082 -2.2082 -1.8814 -1.8814
-1.2491 -1.2491 -1.1282 -1.1282 -0.8514 -0.8514 -0.7931 -0.7931
-0.6363 -0.6363 -0.5872 -0.5872 -0.4428 -0.4428 0.2240 0.2240
0.3530 0.3530 0.9774 0.9774 1.0845 1.0845 1.2339 1.2339
1.2992 1.2992 1.8066 1.8066 1.9358 1.9358 2.0150 2.0150
2.1071 2.1071 2.1919 2.1919 2.2116 2.2116 3.4433 3.4433
3.5411 3.5411 9.3395 9.3395 10.5018 10.5018 10.9979 10.9979
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
0.9971 0.9971 0.4036 0.4036 0.1371 0.1371 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.0962-0.2727 ( 5709 PWs) bands (ev):
-21.8594 -21.8594 -21.7528 -21.7528 -17.6082 -17.6082 -17.5474 -17.5474
-17.4731 -17.4731 -17.4352 -17.4352 -17.2596 -17.2596 -17.1900 -17.1900
-12.9268 -12.9268 -7.8267 -7.8267 -7.1967 -7.1967 -5.3808 -5.3808
-5.3376 -5.3376 -5.1887 -5.1887 -5.1239 -5.1239 -3.8239 -3.8239
-3.6999 -3.6999 -2.3181 -2.3181 -2.2010 -2.2010 -1.7058 -1.7058
-1.2419 -1.2419 -1.1787 -1.1787 -0.9424 -0.9424 -0.7555 -0.7555
-0.6537 -0.6537 -0.6136 -0.6136 -0.4546 -0.4546 0.1857 0.1857
0.3748 0.3748 0.9864 0.9864 1.0936 1.0936 1.1910 1.1910
1.3523 1.3523 1.7842 1.7842 1.9254 1.9254 2.0294 2.0294
2.1052 2.1052 2.1560 2.1560 2.2285 2.2285 3.4720 3.4720
3.5437 3.5437 9.6118 9.6118 10.2282 10.2282 10.9476 10.9476
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
0.9975 0.9975 0.9043 0.9043 0.0441 0.0441 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2884-0.1017 ( 5714 PWs) bands (ev):
-21.8242 -21.8242 -21.7405 -21.7405 -17.6746 -17.6746 -17.6038 -17.6038
-17.4874 -17.4874 -17.4356 -17.4356 -17.2747 -17.2747 -17.1715 -17.1715
-12.9299 -12.9299 -7.5601 -7.5601 -7.1362 -7.1362 -5.5763 -5.5763
-5.2298 -5.2298 -5.1551 -5.1551 -4.9606 -4.9606 -3.7102 -3.7102
-3.6614 -3.6614 -2.3303 -2.3303 -2.1016 -2.1016 -1.9320 -1.9320
-1.2957 -1.2957 -1.2219 -1.2219 -1.1072 -1.1072 -1.0260 -1.0260
-0.7981 -0.7981 -0.6121 -0.6121 -0.5088 -0.5088 0.2230 0.2230
0.4817 0.4817 0.8861 0.8861 1.0072 1.0072 1.1038 1.1038
1.2657 1.2657 1.9178 1.9178 1.9625 1.9625 2.0800 2.0800
2.1445 2.1445 2.2286 2.2286 2.2668 2.2668 3.4492 3.4492
3.5732 3.5732 9.9124 9.9124 10.7727 10.7727 10.9465 10.9465
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 0.9996 0.9996
0.9566 0.9566 0.0436 0.0436 0.0028 0.0028 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2884 0.1033 ( 5714 PWs) bands (ev):
-21.8250 -21.8250 -21.7397 -21.7397 -17.6782 -17.6782 -17.6051 -17.6051
-17.4879 -17.4879 -17.4352 -17.4352 -17.2511 -17.2511 -17.1900 -17.1900
-12.9299 -12.9299 -7.5701 -7.5701 -7.1266 -7.1266 -5.5813 -5.5813
-5.2296 -5.2296 -5.1449 -5.1449 -4.9592 -4.9592 -3.7528 -3.7528
-3.6112 -3.6112 -2.2937 -2.2937 -2.1879 -2.1879 -1.8996 -1.8996
-1.3194 -1.3194 -1.2625 -1.2625 -1.1303 -1.1303 -0.9270 -0.9270
-0.7784 -0.7784 -0.6704 -0.6704 -0.4856 -0.4856 0.2543 0.2543
0.4321 0.4321 0.8266 0.8266 1.0075 1.0075 1.1851 1.1851
1.2997 1.2997 1.9344 1.9344 1.9948 1.9948 2.0400 2.0400
2.1226 2.1226 2.1857 2.1857 2.3119 2.3119 3.4338 3.4338
3.5661 3.5661 9.8515 9.8515 10.8846 10.8846 10.9932 10.9933
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
0.9910 0.9910 0.5168 0.5168 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.2884-0.3067 ( 5720 PWs) bands (ev):
-21.8199 -21.8199 -21.7451 -21.7451 -17.6795 -17.6795 -17.5992 -17.5992
-17.4878 -17.4878 -17.4353 -17.4353 -17.2548 -17.2548 -17.1909 -17.1909
-12.9298 -12.9298 -7.5408 -7.5408 -7.1606 -7.1606 -5.5776 -5.5776
-5.2254 -5.2254 -5.1514 -5.1514 -4.9622 -4.9622 -3.7479 -3.7479
-3.6525 -3.6525 -2.2981 -2.2981 -2.1185 -2.1185 -1.8103 -1.8103
-1.3420 -1.3420 -1.1860 -1.1860 -1.1339 -1.1339 -1.0633 -1.0633
-0.7831 -0.7831 -0.6668 -0.6668 -0.4998 -0.4998 0.1875 0.1875
0.4596 0.4596 0.8254 0.8254 0.9660 0.9660 1.2094 1.2094
1.3371 1.3371 1.9068 1.9068 2.0006 2.0006 2.0861 2.0861
2.1263 2.1263 2.1769 2.1769 2.2899 2.2899 3.4492 3.4492
3.5603 3.5603 10.0860 10.0860 10.6694 10.6694 10.9734 10.9734
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 0.9994 0.9994
0.9882 0.9882 0.6711 0.6711 0.0005 0.0005 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.6730 0.0682 ( 5724 PWs) bands (ev):
-21.7735 -21.7735 -21.7430 -21.7430 -17.7532 -17.7532 -17.6234 -17.6234
-17.5115 -17.5115 -17.4510 -17.4510 -17.2641 -17.2641 -17.1800 -17.1800
-12.9329 -12.9329 -7.2148 -7.2148 -7.0390 -7.0390 -5.8667 -5.8667
-5.1536 -5.1536 -5.0389 -5.0389 -4.8450 -4.8450 -3.7009 -3.7009
-3.5392 -3.5392 -2.3847 -2.3847 -2.0703 -2.0703 -1.9301 -1.9301
-1.6699 -1.6699 -1.2098 -1.2098 -1.1769 -1.1769 -1.0207 -1.0207
-0.9531 -0.9531 -0.7374 -0.7374 -0.5740 -0.5740 0.1770 0.1770
0.3801 0.3801 0.7959 0.7959 1.0339 1.0339 1.1486 1.1486
1.2632 1.2632 1.9297 1.9297 2.0388 2.0388 2.1338 2.1338
2.1749 2.1749 2.2505 2.2505 2.3051 2.3051 3.4881 3.4881
3.5972 3.5972 10.5363 10.5363 10.9013 10.9013 10.9820 10.9820
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 0.9797 0.9797
0.7033 0.7033 0.0090 0.0090 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.6730 0.2732 ( 5715 PWs) bands (ev):
-21.7767 -21.7767 -21.7397 -21.7397 -17.7511 -17.7511 -17.6307 -17.6307
-17.5116 -17.5116 -17.4508 -17.4508 -17.2475 -17.2475 -17.1913 -17.1913
-12.9329 -12.9329 -7.2175 -7.2175 -7.0408 -7.0408 -5.8658 -5.8658
-5.1503 -5.1503 -5.0411 -5.0411 -4.8426 -4.8426 -3.6372 -3.6372
-3.5927 -3.5927 -2.3547 -2.3547 -2.1421 -2.1421 -1.9250 -1.9250
-1.6479 -1.6479 -1.2980 -1.2980 -1.0857 -1.0857 -0.9824 -0.9824
-0.9074 -0.9074 -0.7397 -0.7397 -0.6847 -0.6847 0.2398 0.2398
0.3320 0.3320 0.7704 0.7704 1.0217 1.0217 1.1819 1.1819
1.2727 1.2727 2.0083 2.0083 2.0622 2.0622 2.0937 2.0937
2.1734 2.1734 2.1996 2.1996 2.3248 2.3248 3.4700 3.4700
3.5962 3.5962 10.4807 10.4807 10.9144 10.9144 11.0217 11.0218
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 0.9999 0.9999 0.9989 0.9989
0.7246 0.7246 0.2773 0.2773 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 = 0.1667-0.6730-0.1368 ( 5727 PWs) bands (ev):
-21.7738 -21.7738 -21.7427 -21.7427 -17.7529 -17.7529 -17.6289 -17.6289
-17.5119 -17.5119 -17.4502 -17.4502 -17.2464 -17.2464 -17.1925 -17.1925
-12.9329 -12.9329 -7.1932 -7.1932 -7.0693 -7.0693 -5.8612 -5.8612
-5.1490 -5.1490 -5.0437 -5.0437 -4.8470 -4.8470 -3.6813 -3.6813
-3.5599 -3.5599 -2.2993 -2.2993 -2.1316 -2.1316 -1.9639 -1.9639
-1.6119 -1.6119 -1.1930 -1.1930 -1.1345 -1.1345 -1.0470 -1.0470
-0.9704 -0.9704 -0.7822 -0.7822 -0.6321 -0.6321 0.2395 0.2395
0.3234 0.3234 0.7773 0.7773 1.0124 1.0124 1.1915 1.1915
1.3441 1.3441 1.9308 1.9308 2.0131 2.0131 2.1107 2.1107
2.1670 2.1670 2.2212 2.2212 2.3509 2.3509 3.4811 3.4811
3.5962 3.5962 10.4709 10.4709 10.9014 10.9014 11.0720 11.0721
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 0.9962 0.9962
0.8084 0.8084 0.0728 0.0728 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 = 0.1667-0.4807 0.0342 ( 5720 PWs) bands (ev):
-21.7753 -21.7753 -21.7410 -21.7410 -17.7474 -17.7474 -17.6209 -17.6209
-17.5164 -17.5164 -17.4568 -17.4568 -17.2642 -17.2642 -17.1785 -17.1785
-12.9329 -12.9329 -7.2130 -7.2130 -7.0257 -7.0257 -5.8757 -5.8757
-5.1664 -5.1664 -4.9523 -4.9523 -4.9210 -4.9210 -3.7077 -3.7077
-3.5249 -3.5249 -2.3375 -2.3375 -2.1972 -2.1972 -1.9164 -1.9164
-1.6180 -1.6180 -1.2418 -1.2418 -1.1231 -1.1231 -1.0587 -1.0587
-0.9371 -0.9371 -0.8285 -0.8285 -0.5190 -0.5190 0.2152 0.2152
0.4924 0.4924 0.6770 0.6770 1.0329 1.0329 1.1510 1.1510
1.2580 1.2580 1.9319 1.9319 2.0514 2.0514 2.1625 2.1625
2.1852 2.1852 2.2335 2.2335 2.2874 2.2874 3.5058 3.5058
3.5713 3.5713 10.6584 10.6584 10.7157 10.7157 11.0426 11.0426
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 0.8547 0.8547
0.5258 0.5258 0.0309 0.0309 0.0006 0.0006 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.4807 0.2392 ( 5715 PWs) bands (ev):
-21.7722 -21.7722 -21.7442 -21.7442 -17.7486 -17.7486 -17.6205 -17.6205
-17.5162 -17.5162 -17.4578 -17.4578 -17.2572 -17.2572 -17.1837 -17.1837
-12.9329 -12.9329 -7.1988 -7.1988 -7.0461 -7.0461 -5.8717 -5.8717
-5.1630 -5.1630 -4.9475 -4.9475 -4.9238 -4.9238 -3.7015 -3.7015
-3.5479 -3.5479 -2.3282 -2.3282 -2.1372 -2.1372 -1.9764 -1.9764
-1.6032 -1.6032 -1.2063 -1.2063 -1.1607 -1.1607 -1.0902 -1.0902
-0.8827 -0.8827 -0.7772 -0.7772 -0.5847 -0.5847 0.1609 0.1609
0.4554 0.4554 0.6663 0.6663 1.0080 1.0080 1.2563 1.2563
1.3262 1.3262 1.9460 1.9460 2.0042 2.0042 2.0904 2.0904
2.1701 2.1701 2.2421 2.2421 2.3372 2.3372 3.4972 3.4972
3.5761 3.5761 10.5974 10.5974 10.9004 10.9004 11.0184 11.0184
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 0.9992 0.9992
0.7709 0.7709 0.0166 0.0166 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 = 0.1667-0.4807-0.1708 ( 5728 PWs) bands (ev):
-21.7756 -21.7756 -21.7407 -21.7407 -17.7468 -17.7468 -17.6271 -17.6271
-17.5169 -17.5169 -17.4563 -17.4563 -17.2434 -17.2434 -17.1936 -17.1936
-12.9330 -12.9330 -7.1891 -7.1891 -7.0558 -7.0558 -5.8717 -5.8717
-5.1641 -5.1641 -4.9582 -4.9582 -4.9282 -4.9282 -3.6345 -3.6345
-3.5976 -3.5976 -2.2893 -2.2893 -2.1540 -2.1540 -1.9907 -1.9907
-1.5766 -1.5766 -1.2453 -1.2453 -1.1260 -1.1260 -1.0244 -1.0244
-1.0133 -1.0133 -0.7783 -0.7783 -0.5752 -0.5752 0.2022 0.2022
0.4700 0.4700 0.6887 0.6887 1.0803 1.0803 1.1548 1.1548
1.2444 1.2444 1.9272 1.9272 2.0610 2.0610 2.1216 2.1216
2.1682 2.1682 2.2359 2.2359 2.3183 2.3183 3.5041 3.5041
3.5866 3.5866 10.6175 10.6175 10.7732 10.7732 11.0060 11.0060
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 0.9999 0.9999 0.9916 0.9916
0.7941 0.7941 0.0261 0.0261 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2884 0.0002 ( 5708 PWs) bands (ev):
-21.8258 -21.8258 -21.7386 -21.7386 -17.6648 -17.6648 -17.5912 -17.5912
-17.4979 -17.4979 -17.4528 -17.4528 -17.2747 -17.2747 -17.1685 -17.1685
-12.9299 -12.9299 -7.5563 -7.5563 -7.1148 -7.1148 -5.5715 -5.5715
-5.2229 -5.2229 -5.1753 -5.1753 -4.9700 -4.9700 -3.7414 -3.7414
-3.6109 -3.6109 -2.3280 -2.3280 -2.1778 -2.1778 -1.9188 -1.9188
-1.3931 -1.3931 -1.2442 -1.2442 -1.0875 -1.0875 -0.9398 -0.9398
-0.7848 -0.7848 -0.6805 -0.6805 -0.4231 -0.4231 0.3154 0.3154
0.4585 0.4585 0.8256 0.8256 1.0669 1.0669 1.0890 1.0890
1.2220 1.2220 1.9060 1.9060 1.9965 1.9965 2.0701 2.0701
2.1325 2.1325 2.2229 2.2229 2.2847 2.2847 3.4823 3.4823
3.5369 3.5369 9.8937 9.8937 10.8373 10.8373 10.9168 10.9170
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 0.9998 0.9998
0.9817 0.9817 0.0648 0.0648 0.0007 0.0007 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2884 0.2052 ( 5714 PWs) bands (ev):
-21.8208 -21.8208 -21.7439 -21.7439 -17.6658 -17.6658 -17.5860 -17.5860
-17.4961 -17.4961 -17.4562 -17.4562 -17.2715 -17.2715 -17.1742 -17.1742
-12.9299 -12.9299 -7.5302 -7.5302 -7.1478 -7.1478 -5.5695 -5.5695
-5.2177 -5.2177 -5.1695 -5.1695 -4.9705 -4.9705 -3.7361 -3.7361
-3.6658 -3.6658 -2.2962 -2.2962 -2.1805 -2.1805 -1.7981 -1.7981
-1.4346 -1.4346 -1.2254 -1.2254 -1.0848 -1.0848 -0.9401 -0.9401
-0.8134 -0.8134 -0.6874 -0.6874 -0.4726 -0.4726 0.2868 0.2868
0.4067 0.4067 0.7965 0.7965 0.9761 0.9761 1.2171 1.2171
1.3258 1.3258 1.9328 1.9328 1.9990 1.9990 2.0597 2.0597
2.1201 2.1201 2.1777 2.1777 2.2996 2.2996 3.4701 3.4701
3.5334 3.5334 10.1132 10.1132 10.7822 10.7823 10.8422 10.8422
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 0.9999 0.9999
0.9925 0.9925 0.6580 0.6580 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2884-0.2048 ( 5715 PWs) bands (ev):
-21.8217 -21.8217 -21.7429 -21.7429 -17.6690 -17.6690 -17.5873 -17.5873
-17.4978 -17.4978 -17.4548 -17.4548 -17.2481 -17.2481 -17.1928 -17.1928
-12.9299 -12.9299 -7.5353 -7.5353 -7.1407 -7.1407 -5.5685 -5.5685
-5.2166 -5.2166 -5.1774 -5.1774 -4.9743 -4.9743 -3.7242 -3.7242
-3.6676 -3.6676 -2.3172 -2.3172 -2.0992 -2.0992 -1.8877 -1.8877
-1.4140 -1.4140 -1.2178 -1.2178 -1.0986 -1.0986 -0.9633 -0.9633
-0.8210 -0.8210 -0.6266 -0.6266 -0.4586 -0.4586 0.2303 0.2303
0.4596 0.4596 0.7700 0.7700 1.0415 1.0415 1.2114 1.2114
1.2454 1.2454 1.9030 1.9030 1.9506 1.9506 2.1056 2.1056
2.1439 2.1439 2.2139 2.2139 2.2691 2.2691 3.4814 3.4814
3.5471 3.5471 10.1109 10.1109 10.7180 10.7180 10.8567 10.8567
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 0.9974 0.9974
0.9586 0.9586 0.1187 0.1187 0.0023 0.0023 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1922-0.0675 ( 5719 PWs) bands (ev):
-21.8092 -21.8092 -21.7389 -21.7389 -17.7052 -17.7052 -17.5537 -17.5537
-17.5160 -17.5160 -17.4958 -17.4958 -17.2559 -17.2559 -17.1688 -17.1688
-12.9300 -12.9300 -7.4668 -7.4668 -7.0851 -7.0851 -5.6522 -5.6522
-5.2839 -5.2839 -5.0228 -5.0228 -4.9205 -4.9205 -3.6924 -3.6924
-3.6400 -3.6400 -2.3918 -2.3918 -2.0619 -2.0619 -1.9136 -1.9136
-1.4954 -1.4954 -1.2933 -1.2933 -1.0839 -1.0839 -0.9663 -0.9663
-0.9224 -0.9224 -0.6155 -0.6155 -0.5394 -0.5394 0.2430 0.2430
0.4762 0.4762 0.8179 0.8179 0.9811 0.9811 1.1467 1.1467
1.3702 1.3702 1.7378 1.7378 2.0502 2.0502 2.1195 2.1195
2.1631 2.1631 2.2305 2.2305 2.2911 2.2911 3.5029 3.5029
3.5451 3.5451 10.1587 10.1587 10.7227 10.7227 10.9976 10.9976
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 0.9928 0.9928
0.8496 0.8496 0.0381 0.0381 0.0005 0.0005 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1922 0.1375 ( 5714 PWs) bands (ev):
-21.8081 -21.8081 -21.7401 -21.7401 -17.7048 -17.7048 -17.5558 -17.5558
-17.5172 -17.5172 -17.4923 -17.4923 -17.2615 -17.2615 -17.1635 -17.1635
-12.9300 -12.9300 -7.4524 -7.4524 -7.1059 -7.1059 -5.6441 -5.6441
-5.2826 -5.2826 -5.0277 -5.0277 -4.9279 -4.9279 -3.6747 -3.6747
-3.6603 -3.6603 -2.3656 -2.3656 -2.0179 -2.0179 -1.9497 -1.9497
-1.4921 -1.4921 -1.2071 -1.2071 -1.1130 -1.1130 -0.9872 -0.9872
-0.8449 -0.8449 -0.7229 -0.7229 -0.6153 -0.6153 0.2199 0.2199
0.5123 0.5123 0.7853 0.7853 1.0874 1.0874 1.2120 1.2120
1.2621 1.2621 1.7507 1.7507 2.0241 2.0241 2.0944 2.0944
2.1606 2.1606 2.2448 2.2448 2.3098 2.3098 3.5084 3.5084
3.5471 3.5471 10.2020 10.2020 10.7804 10.7804 10.9487 10.9487
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 0.9989 0.9989
0.8713 0.8713 0.0137 0.0137 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1922-0.2725 ( 5708 PWs) bands (ev):
-21.8051 -21.8051 -21.7432 -21.7432 -17.7069 -17.7069 -17.5527 -17.5527
-17.5158 -17.5158 -17.4966 -17.4966 -17.2406 -17.2406 -17.1824 -17.1824
-12.9300 -12.9300 -7.4491 -7.4491 -7.1108 -7.1108 -5.6449 -5.6449
-5.2802 -5.2802 -5.0263 -5.0263 -4.9206 -4.9206 -3.7122 -3.7122
-3.6523 -3.6523 -2.3402 -2.3402 -2.0608 -2.0608 -1.8325 -1.8325
-1.5374 -1.5374 -1.2534 -1.2534 -1.0930 -1.0930 -1.0110 -1.0110
-0.7978 -0.7978 -0.7450 -0.7450 -0.6163 -0.6163 0.2425 0.2425
0.4272 0.4272 0.8127 0.8127 1.0191 1.0191 1.2059 1.2059
1.3522 1.3522 1.7649 1.7649 2.0291 2.0291 2.1421 2.1421
2.1754 2.1754 2.2388 2.2388 2.2667 2.2667 3.4880 3.4880
3.5424 3.5424 10.3190 10.3190 10.7384 10.7384 10.9503 10.9503
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 0.9635 0.9635
0.6950 0.6950 0.0211 0.0211 0.0028 0.0028 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.0000-0.1015 ( 5711 PWs) bands (ev):
-21.8244 -21.8244 -21.7399 -21.7399 -17.6848 -17.6848 -17.5519 -17.5519
-17.5046 -17.5046 -17.4849 -17.4849 -17.2557 -17.2557 -17.1670 -17.1670
-12.9289 -12.9289 -7.5689 -7.5689 -7.1289 -7.1289 -5.5706 -5.5706
-5.2129 -5.2129 -5.1610 -5.1610 -4.9517 -4.9517 -3.7247 -3.7247
-3.6535 -3.6535 -2.3370 -2.3370 -2.1695 -2.1695 -1.8676 -1.8676
-1.3598 -1.3598 -1.3102 -1.3102 -1.0340 -1.0340 -0.8995 -0.8995
-0.7720 -0.7720 -0.6697 -0.6697 -0.5676 -0.5676 0.3431 0.3431
0.4054 0.4054 0.8803 0.8803 0.9207 0.9207 1.0974 1.0974
1.3581 1.3581 1.9100 1.9100 2.0048 2.0048 2.0490 2.0490
2.1237 2.1237 2.1927 2.1927 2.3273 2.3273 3.4568 3.4568
3.5490 3.5490 9.8551 9.8551 10.5665 10.5665 10.9823 10.9823
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
0.9903 0.9903 0.3903 0.3903 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 0.1035 ( 5709 PWs) bands (ev):
-21.8243 -21.8243 -21.7399 -21.7399 -17.6857 -17.6857 -17.5495 -17.5495
-17.5046 -17.5046 -17.4860 -17.4860 -17.2560 -17.2560 -17.1671 -17.1671
-12.9289 -12.9289 -7.5667 -7.5667 -7.1289 -7.1289 -5.5681 -5.5681
-5.2149 -5.2149 -5.1701 -5.1701 -4.9518 -4.9518 -3.7237 -3.7237
-3.6494 -3.6494 -2.3580 -2.3580 -2.1082 -2.1082 -1.9432 -1.9432
-1.3441 -1.3441 -1.2615 -1.2615 -1.0382 -1.0382 -0.9233 -0.9233
-0.7403 -0.7403 -0.6733 -0.6733 -0.5575 -0.5575 0.2539 0.2539
0.4622 0.4622 0.8401 0.8401 0.9912 0.9912 1.1499 1.1499
1.2346 1.2346 1.9076 1.9076 1.9526 1.9526 2.1069 2.1069
2.1444 2.1444 2.2364 2.2364 2.2827 2.2827 3.4686 3.4686
3.5497 3.5497 9.8584 9.8584 10.6655 10.6655 10.9956 10.9957
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 0.9972 0.9972
0.9571 0.9571 0.0251 0.0251 0.0009 0.0009 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.0000-0.3065 ( 5716 PWs) bands (ev):
-21.8202 -21.8202 -21.7443 -21.7443 -17.6846 -17.6846 -17.5551 -17.5551
-17.5033 -17.5033 -17.4842 -17.4842 -17.2334 -17.2334 -17.1881 -17.1881
-12.9289 -12.9289 -7.5499 -7.5499 -7.1537 -7.1537 -5.5660 -5.5660
-5.2096 -5.2096 -5.1667 -5.1667 -4.9526 -4.9526 -3.7196 -3.7196
-3.6864 -3.6864 -2.3122 -2.3122 -2.1082 -2.1082 -1.8129 -1.8129
-1.4245 -1.4245 -1.2303 -1.2303 -1.0582 -1.0582 -1.0145 -1.0145
-0.7503 -0.7503 -0.6888 -0.6888 -0.5494 -0.5494 0.2638 0.2638
0.4274 0.4274 0.8254 0.8254 0.9461 0.9461 1.1819 1.1819
1.3654 1.3654 1.8753 1.8753 1.9929 1.9929 2.0958 2.0958
2.1225 2.1225 2.1954 2.1954 2.3036 2.3036 3.4693 3.4693
3.5454 3.5454 10.0526 10.0526 10.5090 10.5090 10.9743 10.9744
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 0.9987 0.9987
0.9911 0.9911 0.3431 0.3431 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.1923-0.1355 ( 5721 PWs) bands (ev):
-21.8087 -21.8087 -21.7398 -21.7398 -17.7170 -17.7170 -17.5901 -17.5901
-17.4989 -17.4989 -17.4634 -17.4634 -17.2511 -17.2511 -17.1712 -17.1712
-12.9299 -12.9299 -7.4788 -7.4788 -7.1183 -7.1183 -5.6484 -5.6484
-5.2648 -5.2648 -5.0274 -5.0274 -4.9107 -4.9107 -3.6877 -3.6877
-3.6462 -3.6462 -2.3428 -2.3428 -1.9880 -1.9880 -1.9491 -1.9491
-1.4238 -1.4238 -1.1891 -1.1891 -1.1662 -1.1662 -1.0379 -1.0379
-0.8357 -0.8357 -0.7735 -0.7735 -0.5978 -0.5978 0.1541 0.1541
0.5796 0.5796 0.7940 0.7940 1.0632 1.0632 1.1547 1.1547
1.3331 1.3331 1.7814 1.7814 1.9946 1.9946 2.0912 2.0912
2.1461 2.1461 2.2544 2.2544 2.3180 2.3180 3.4585 3.4585
3.5928 3.5928 10.0607 10.0607 10.4896 10.4896 11.0147 11.0147
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 0.9991 0.9991
0.9514 0.9514 0.0068 0.0068 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.1923 0.0695 ( 5724 PWs) bands (ev):
-21.8097 -21.8097 -21.7388 -21.7388 -17.7176 -17.7176 -17.5885 -17.5885
-17.4991 -17.4991 -17.4645 -17.4645 -17.2435 -17.2435 -17.1787 -17.1787
-12.9298 -12.9298 -7.4934 -7.4934 -7.0971 -7.0971 -5.6558 -5.6558
-5.2652 -5.2652 -5.0237 -5.0237 -4.9009 -4.9009 -3.6978 -3.6978
-3.6374 -3.6374 -2.3782 -2.3782 -2.0386 -2.0386 -1.9329 -1.9329
-1.4323 -1.4323 -1.2733 -1.2733 -1.0955 -1.0955 -1.0205 -1.0205
-0.8487 -0.8487 -0.6731 -0.6731 -0.5478 -0.5478 0.1128 0.1128
0.5331 0.5331 0.8257 0.8257 0.9900 0.9900 1.2323 1.2323
1.3069 1.3069 1.7543 1.7543 2.0303 2.0303 2.1190 2.1190
2.1635 2.1635 2.2324 2.2324 2.3070 2.3070 3.4464 3.4464
3.5862 3.5862 9.9845 9.9845 10.6462 10.6462 11.0070 11.0070
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 0.9931 0.9931
0.8456 0.8456 0.0334 0.0334 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.1923-0.3405 ( 5715 PWs) bands (ev):
-21.8056 -21.8056 -21.7430 -21.7430 -17.7200 -17.7200 -17.5864 -17.5864
-17.4982 -17.4982 -17.4651 -17.4651 -17.2302 -17.2302 -17.1916 -17.1916
-12.9299 -12.9299 -7.4753 -7.4753 -7.1222 -7.1222 -5.6517 -5.6517
-5.2665 -5.2665 -5.0250 -5.0250 -4.9015 -4.9015 -3.7256 -3.7256
-3.6286 -3.6286 -2.3346 -2.3346 -2.0211 -2.0211 -1.8453 -1.8453
-1.4652 -1.4652 -1.2859 -1.2859 -1.1053 -1.1053 -0.9881 -0.9881
-0.8547 -0.8547 -0.7696 -0.7696 -0.6029 -0.6029 0.1565 0.1565
0.4866 0.4866 0.8094 0.8094 1.0021 1.0021 1.2060 1.2060
1.3957 1.3957 1.7889 1.7889 2.0319 2.0319 2.1102 2.1102
2.1676 2.1676 2.2258 2.2258 2.2875 2.2875 3.4431 3.4431
3.5824 3.5824 10.1016 10.1016 10.5947 10.5948 11.0020 11.0021
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 0.9964 0.9964
0.8019 0.8019 0.0530 0.0530 0.0006 0.0006 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.7691 0.0344 ( 5724 PWs) bands (ev):
-21.7756 -21.7756 -21.7406 -21.7406 -17.7666 -17.7666 -17.6100 -17.6100
-17.5023 -17.5023 -17.4794 -17.4794 -17.2476 -17.2476 -17.1760 -17.1760
-12.9319 -12.9319 -7.2259 -7.2259 -7.0659 -7.0659 -5.8463 -5.8463
-5.1733 -5.1733 -4.9570 -4.9570 -4.8932 -4.8932 -3.6818 -3.6818
-3.5487 -3.5487 -2.3002 -2.3002 -2.1358 -2.1358 -1.9424 -1.9424
-1.5535 -1.5535 -1.2628 -1.2628 -1.1485 -1.1485 -1.0696 -1.0696
-0.9822 -0.9822 -0.7802 -0.7802 -0.6020 -0.6020 0.1164 0.1164
0.5862 0.5862 0.6875 0.6875 1.0464 1.0464 1.0880 1.0880
1.2875 1.2875 1.9286 1.9286 2.0644 2.0644 2.1108 2.1108
2.1893 2.1893 2.2287 2.2287 2.3363 2.3363 3.4632 3.4632
3.6221 3.6221 10.3498 10.3498 10.6890 10.6890 11.1081 11.1083
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 0.9999 0.9999 0.9962 0.9962
0.4509 0.4509 0.0435 0.0435 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 = 0.3333-0.7691 0.2394 ( 5713 PWs) bands (ev):
-21.7768 -21.7768 -21.7394 -21.7394 -17.7632 -17.7632 -17.6138 -17.6138
-17.5033 -17.5033 -17.4791 -17.4791 -17.2377 -17.2377 -17.1851 -17.1851
-12.9319 -12.9319 -7.2397 -7.2397 -7.0481 -7.0481 -5.8532 -5.8532
-5.1731 -5.1731 -4.9459 -4.9459 -4.8841 -4.8841 -3.6442 -3.6442
-3.5997 -3.5997 -2.3240 -2.3240 -2.1962 -2.1962 -1.8880 -1.8880
-1.5953 -1.5953 -1.3289 -1.3289 -1.0902 -1.0902 -1.0563 -1.0563
-0.8883 -0.8883 -0.7960 -0.7960 -0.5751 -0.5751 0.1146 0.1146
0.5523 0.5523 0.6634 0.6634 0.9845 0.9845 1.1724 1.1724
1.2904 1.2904 1.9158 1.9158 2.0469 2.0469 2.1567 2.1567
2.1835 2.1835 2.2498 2.2498 2.3091 2.3091 3.4548 3.4548
3.6188 3.6188 10.3655 10.3655 10.6945 10.6945 11.1156 11.1159
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 0.8998 0.8998
0.5570 0.5570 0.0095 0.0095 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.7691-0.1706 ( 5721 PWs) bands (ev):
-21.7742 -21.7742 -21.7420 -21.7420 -17.7656 -17.7656 -17.6116 -17.6116
-17.5025 -17.5025 -17.4797 -17.4797 -17.2356 -17.2356 -17.1869 -17.1869
-12.9319 -12.9319 -7.2432 -7.2432 -7.0490 -7.0490 -5.8485 -5.8485
-5.1705 -5.1705 -4.9454 -4.9454 -4.8869 -4.8869 -3.7000 -3.7000
-3.5440 -3.5440 -2.3285 -2.3285 -2.1393 -2.1393 -1.9364 -1.9364
-1.5779 -1.5779 -1.2953 -1.2953 -1.1869 -1.1869 -1.0066 -1.0066
-0.9176 -0.9176 -0.7593 -0.7593 -0.5982 -0.5982 0.0689 0.0689
0.5530 0.5530 0.6687 0.6687 0.9731 0.9731 1.2106 1.2106
1.3898 1.3898 1.9413 1.9413 1.9936 1.9936 2.0778 2.0778
2.1723 2.1723 2.2429 2.2429 2.3617 2.3617 3.4427 3.4427
3.6178 3.6178 10.3001 10.3001 10.8066 10.8066 11.1087 11.1113
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 0.9997 0.9997
0.7415 0.7415 0.0157 0.0157 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 = 0.3333-0.5768 0.0004 ( 5730 PWs) bands (ev):
-21.7510 -21.7510 -21.7486 -21.7486 -17.7817 -17.7817 -17.6070 -17.6070
-17.5190 -17.5190 -17.4969 -17.4969 -17.2475 -17.2475 -17.1774 -17.1774
-12.9329 -12.9329 -7.0381 -7.0381 -7.0210 -7.0210 -5.9955 -5.9955
-5.0206 -5.0206 -4.9933 -4.9933 -4.9477 -4.9477 -3.6271 -3.6271
-3.5483 -3.5483 -2.2601 -2.2601 -2.2465 -2.2465 -2.1617 -2.1617
-1.6179 -1.6179 -1.1993 -1.1993 -1.1493 -1.1493 -0.9807 -0.9807
-0.9015 -0.9015 -0.7599 -0.7599 -0.6600 -0.6600 0.2957 0.2957
0.3551 0.3551 0.5170 0.5170 1.0502 1.0502 1.1375 1.1375
1.2513 1.2513 2.0128 2.0128 2.1049 2.1049 2.1399 2.1399
2.1885 2.1885 2.2061 2.2061 2.3524 2.3524 3.5045 3.5045
3.5854 3.5854 10.4397 10.4397 10.9491 10.9491 11.0611 11.0612
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 0.9975 0.9975 0.9686 0.9686
0.4659 0.4659 0.1922 0.1922 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 = 0.3333-0.5768 0.2054 ( 5739 PWs) bands (ev):
-21.7515 -21.7515 -21.7482 -21.7482 -17.7812 -17.7812 -17.6075 -17.6075
-17.5183 -17.5183 -17.4984 -17.4984 -17.2453 -17.2453 -17.1788 -17.1788
-12.9329 -12.9329 -7.0412 -7.0412 -7.0172 -7.0172 -5.9984 -5.9984
-5.0231 -5.0231 -4.9904 -4.9904 -4.9426 -4.9426 -3.6244 -3.6244
-3.5565 -3.5565 -2.2828 -2.2828 -2.2511 -2.2511 -2.1363 -2.1363
-1.6190 -1.6190 -1.2551 -1.2551 -1.1137 -1.1137 -0.9430 -0.9430
-0.8698 -0.8698 -0.7673 -0.7673 -0.6693 -0.6693 0.2981 0.2981
0.3496 0.3496 0.4571 0.4571 1.0333 1.0333 1.1749 1.1749
1.2717 1.2717 2.0203 2.0203 2.0952 2.0952 2.1292 2.1292
2.1867 2.1867 2.2060 2.2060 2.3548 2.3548 3.5144 3.5144
3.5845 3.5845 10.5259 10.5259 10.8659 10.8661 11.0226 11.0231
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 0.9988 0.9988 0.9855 0.9855
0.4975 0.4975 0.1933 0.1933 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 = 0.3333-0.5768-0.2045 ( 5733 PWs) bands (ev):
-21.7504 -21.7504 -21.7493 -21.7493 -17.7793 -17.7793 -17.6107 -17.6107
-17.5192 -17.5192 -17.4972 -17.4972 -17.2409 -17.2409 -17.1821 -17.1821
-12.9329 -12.9329 -7.0342 -7.0342 -7.0248 -7.0248 -5.9972 -5.9972
-5.0144 -5.0144 -4.9935 -4.9935 -4.9459 -4.9459 -3.6212 -3.6212
-3.5623 -3.5623 -2.2950 -2.2950 -2.2459 -2.2459 -2.1453 -2.1453
-1.6055 -1.6055 -1.2207 -1.2207 -1.1828 -1.1828 -0.9420 -0.9420
-0.8252 -0.8252 -0.7732 -0.7732 -0.6706 -0.6706 0.2948 0.2948
0.3495 0.3495 0.4689 0.4689 1.0573 1.0573 1.1303 1.1303
1.2872 1.2872 2.0430 2.0430 2.0872 2.0872 2.1354 2.1354
2.1809 2.1809 2.1975 2.1975 2.3540 2.3540 3.4953 3.4953
3.5884 3.5884 10.4691 10.4691 10.9160 10.9161 11.0499 11.0500
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 0.9993 0.9993 0.9774 0.9774
0.6036 0.6036 0.3096 0.3096 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 = 0.3333-0.3845-0.0335 ( 5720 PWs) bands (ev):
-21.7759 -21.7759 -21.7400 -21.7400 -17.7512 -17.7512 -17.5915 -17.5915
-17.5245 -17.5245 -17.4928 -17.4928 -17.2513 -17.2513 -17.1743 -17.1743
-12.9320 -12.9320 -7.2100 -7.2100 -7.0330 -7.0330 -5.8547 -5.8547
-5.1783 -5.1783 -5.0244 -5.0244 -4.8392 -4.8392 -3.6312 -3.6312
-3.6019 -3.6019 -2.3882 -2.3882 -2.1018 -2.1018 -1.9569 -1.9569
-1.7172 -1.7172 -1.2081 -1.2081 -1.1536 -1.1536 -1.0337 -1.0337
-0.8970 -0.8970 -0.7087 -0.7087 -0.6120 -0.6120 0.2143 0.2143
0.4361 0.4361 0.7462 0.7462 0.9966 0.9966 1.1552 1.1552
1.2269 1.2269 1.9353 1.9353 2.0789 2.0789 2.1229 2.1229
2.1779 2.1779 2.2366 2.2366 2.3298 2.3298 3.5193 3.5193
3.5600 3.5600 10.5980 10.5980 10.7267 10.7267 11.0383 11.0383
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 0.9996 0.9996 0.9908 0.9908
0.6544 0.6544 0.0247 0.0247 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 = 0.3333-0.3845 0.1714 ( 5726 PWs) bands (ev):
-21.7746 -21.7746 -21.7412 -21.7412 -17.7539 -17.7539 -17.5879 -17.5879
-17.5236 -17.5236 -17.4944 -17.4944 -17.2564 -17.2564 -17.1690 -17.1690
-12.9320 -12.9320 -7.1975 -7.1975 -7.0531 -7.0531 -5.8465 -5.8465
-5.1733 -5.1733 -5.0288 -5.0288 -4.8427 -4.8427 -3.6747 -3.6747
-3.5658 -3.5658 -2.3282 -2.3282 -2.1460 -2.1460 -1.9788 -1.9788
-1.6563 -1.6563 -1.2115 -1.2115 -1.0700 -1.0700 -1.0448 -1.0448
-0.8939 -0.8939 -0.8153 -0.8153 -0.6567 -0.6567 0.2499 0.2499
0.3666 0.3666 0.7318 0.7318 0.9940 0.9940 1.2095 1.2095
1.3069 1.3069 1.9339 1.9339 2.0520 2.0520 2.0854 2.0854
2.1726 2.1726 2.2216 2.2216 2.3668 2.3668 3.5204 3.5204
3.5570 3.5570 10.5628 10.5628 10.8015 10.8015 10.9823 10.9824
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 0.9999 0.9999 0.9994 0.9994
0.7363 0.7363 0.0707 0.0707 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 = 0.3333-0.3845-0.2385 ( 5719 PWs) bands (ev):
-21.7733 -21.7733 -21.7427 -21.7427 -17.7529 -17.7529 -17.5901 -17.5901
-17.5225 -17.5225 -17.4962 -17.4962 -17.2433 -17.2433 -17.1804 -17.1804
-12.9320 -12.9320 -7.2094 -7.2094 -7.0363 -7.0363 -5.8514 -5.8514
-5.1756 -5.1756 -5.0265 -5.0265 -4.8388 -4.8388 -3.6684 -3.6684
-3.5850 -3.5850 -2.3535 -2.3535 -2.0736 -2.0736 -2.0068 -2.0068
-1.6786 -1.6786 -1.2282 -1.2282 -1.0793 -1.0793 -1.0484 -1.0484
-0.9778 -0.9778 -0.6976 -0.6976 -0.5989 -0.5989 0.2279 0.2279
0.3461 0.3461 0.7408 0.7408 1.0546 1.0546 1.1296 1.1296
1.3195 1.3195 1.8759 1.8759 2.0252 2.0252 2.1337 2.1337
2.1759 2.1759 2.2549 2.2549 2.3444 2.3444 3.5333 3.5333
3.5557 3.5557 10.5593 10.5594 10.8568 10.8568 11.0216 11.0216
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 0.9800 0.9800
0.6870 0.6870 0.0066 0.0066 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 0.2884 0.1013 ( 5724 PWs) bands (ev):
-21.7696 -21.7696 -21.7462 -21.7462 -17.7592 -17.7592 -17.5667 -17.5667
-17.5338 -17.5338 -17.5071 -17.5071 -17.2431 -17.2431 -17.1755 -17.1755
-12.9315 -12.9315 -7.2782 -7.2782 -6.9733 -6.9733 -5.8622 -5.8622
-5.2439 -5.2439 -4.9522 -4.9522 -4.7855 -4.7855 -3.6827 -3.6827
-3.5735 -3.5735 -2.4217 -2.4217 -1.9626 -1.9626 -1.8398 -1.8398
-1.8343 -1.8343 -1.2169 -1.2169 -1.1807 -1.1807 -1.1219 -1.1219
-1.0459 -1.0459 -0.6527 -0.6527 -0.5935 -0.5935 0.1455 0.1455
0.3993 0.3993 0.8951 0.8951 0.9788 0.9788 1.2153 1.2153
1.4499 1.4499 1.6924 1.6924 1.9665 1.9665 2.1373 2.1373
2.1938 2.1938 2.2701 2.2701 2.3429 2.3429 3.5159 3.5159
3.5952 3.5952 10.5715 10.5717 10.8867 10.8867 11.0389 11.0389
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 0.9740 0.9740
0.3707 0.3707 0.0022 0.0022 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 0.2884 0.3063 ( 5732 PWs) bands (ev):
-21.7711 -21.7711 -21.7445 -21.7445 -17.7618 -17.7618 -17.5662 -17.5662
-17.5357 -17.5357 -17.5041 -17.5041 -17.2490 -17.2490 -17.1683 -17.1683
-12.9316 -12.9316 -7.2713 -7.2713 -6.9875 -6.9875 -5.8531 -5.8531
-5.2410 -5.2410 -4.9635 -4.9635 -4.7976 -4.7976 -3.6810 -3.6810
-3.5600 -3.5600 -2.3813 -2.3813 -1.9673 -1.9673 -1.9201 -1.9201
-1.7537 -1.7537 -1.2269 -1.2269 -1.0971 -1.0971 -1.0461 -1.0461
-0.9917 -0.9917 -0.8212 -0.8212 -0.7385 -0.7385 0.1805 0.1805
0.4198 0.4198 0.8923 0.8923 1.0411 1.0411 1.1886 1.1886
1.3431 1.3431 1.7400 1.7400 2.0256 2.0256 2.1727 2.1727
2.1912 2.1912 2.2562 2.2562 2.3208 2.3208 3.5083 3.5083
3.5950 3.5950 10.5403 10.5404 10.8329 10.8330 11.0165 11.0166
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 0.7351 0.7351
0.4168 0.4168 0.0059 0.0059 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.4806 0.0673 ( 5723 PWs) bands (ev):
-21.7747 -21.7747 -21.7411 -21.7411 -17.7585 -17.7585 -17.5719 -17.5719
-17.5290 -17.5290 -17.5083 -17.5083 -17.2419 -17.2419 -17.1754 -17.1754
-12.9314 -12.9314 -7.2226 -7.2226 -7.0386 -7.0386 -5.8512 -5.8512
-5.1796 -5.1796 -4.9443 -4.9443 -4.8900 -4.8900 -3.6609 -3.6609
-3.5897 -3.5897 -2.3397 -2.3397 -2.1970 -2.1970 -1.9192 -1.9192
-1.6396 -1.6396 -1.2902 -1.2902 -1.0893 -1.0893 -1.0082 -1.0082
-0.9565 -0.9565 -0.7358 -0.7358 -0.6205 -0.6205 0.2236 0.2236
0.5181 0.5181 0.6241 0.6241 0.9499 0.9499 1.1410 1.1410
1.3954 1.3954 1.9232 1.9232 2.0305 2.0305 2.1193 2.1193
2.1818 2.1818 2.2349 2.2349 2.3464 2.3464 3.4812 3.4812
3.5823 3.5823 10.3985 10.3985 10.8067 10.8068 11.0986 11.0988
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 0.9929 0.9929
0.5879 0.5879 0.0279 0.0279 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 0.4806 0.2723 ( 5713 PWs) bands (ev):
-21.7760 -21.7760 -21.7397 -21.7397 -17.7583 -17.7583 -17.5711 -17.5711
-17.5290 -17.5290 -17.5092 -17.5092 -17.2494 -17.2494 -17.1680 -17.1680
-12.9315 -12.9315 -7.2179 -7.2179 -7.0407 -7.0407 -5.8517 -5.8517
-5.1806 -5.1806 -4.9528 -4.9528 -4.8943 -4.8943 -3.6748 -3.6748
-3.5641 -3.5641 -2.3560 -2.3560 -2.1858 -2.1858 -1.9268 -1.9268
-1.6136 -1.6136 -1.2446 -1.2446 -1.1852 -1.1852 -0.9941 -0.9941
-0.8589 -0.8589 -0.7784 -0.7784 -0.6345 -0.6345 0.2159 0.2159
0.5047 0.5047 0.6560 0.6560 1.0302 1.0302 1.0995 1.0995
1.2675 1.2675 1.8922 1.8922 2.0911 2.0911 2.1355 2.1355
2.1977 2.1977 2.2498 2.2498 2.3069 2.3069 3.5073 3.5073
3.5821 3.5821 10.4468 10.4468 10.7583 10.7583 11.0365 11.0365
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 0.9991 0.9991 0.9771 0.9771
0.3060 0.3060 0.0095 0.0095 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.4806-0.1377 ( 5727 PWs) bands (ev):
-21.7743 -21.7743 -21.7414 -21.7414 -17.7607 -17.7607 -17.5729 -17.5729
-17.5284 -17.5284 -17.5068 -17.5068 -17.2413 -17.2413 -17.1746 -17.1746
-12.9315 -12.9315 -7.2164 -7.2164 -7.0495 -7.0495 -5.8456 -5.8456
-5.1760 -5.1760 -4.9547 -4.9547 -4.8999 -4.8999 -3.6623 -3.6623
-3.5781 -3.5781 -2.3132 -2.3132 -2.1299 -2.1299 -1.9896 -1.9896
-1.6141 -1.6141 -1.2176 -1.2176 -1.1401 -1.1401 -1.0450 -1.0450
-0.9330 -0.9330 -0.7737 -0.7737 -0.6488 -0.6488 0.1705 0.1705
0.5362 0.5362 0.6408 0.6408 0.9921 0.9921 1.1710 1.1710
1.3590 1.3590 1.8942 1.8942 2.0324 2.0324 2.1148 2.1148
2.1665 2.1665 2.2434 2.2434 2.3627 2.3627 3.4998 3.4998
3.5854 3.5854 10.4136 10.4136 10.8372 10.8373 11.0152 11.0153
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 0.9949 0.9949
0.8146 0.8146 0.0152 0.0152 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 0.6729 0.0333 ( 5725 PWs) bands (ev):
-21.7760 -21.7760 -21.7399 -21.7399 -17.7677 -17.7677 -17.5930 -17.5930
-17.5166 -17.5166 -17.4910 -17.4910 -17.2381 -17.2381 -17.1762 -17.1762
-12.9314 -12.9314 -7.2377 -7.2377 -7.0598 -7.0598 -5.8323 -5.8323
-5.1517 -5.1517 -5.0369 -5.0369 -4.8232 -4.8232 -3.6631 -3.6631
-3.5743 -3.5743 -2.3325 -2.3325 -2.1160 -2.1160 -1.9510 -1.9510
-1.6228 -1.6228 -1.3024 -1.3024 -1.0713 -1.0713 -1.0224 -1.0224
-0.8833 -0.8833 -0.7959 -0.7959 -0.7102 -0.7102 0.1888 0.1888
0.4194 0.4194 0.7702 0.7702 0.9951 0.9951 1.1037 1.1037
1.3881 1.3881 1.9605 1.9605 2.0153 2.0153 2.0885 2.0885
2.1768 2.1768 2.2262 2.2262 2.3691 2.3691 3.4571 3.4571
3.6091 3.6091 10.2419 10.2419 10.6271 10.6271 11.1347 11.1349
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 0.9993 0.9993
0.6736 0.6736 0.0518 0.0518 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 0.6729 0.2383 ( 5717 PWs) bands (ev):
-21.7763 -21.7763 -21.7397 -21.7397 -17.7650 -17.7650 -17.5924 -17.5924
-17.5175 -17.5175 -17.4921 -17.4921 -17.2409 -17.2409 -17.1749 -17.1749
-12.9314 -12.9314 -7.2421 -7.2421 -7.0476 -7.0476 -5.8409 -5.8409
-5.1499 -5.1499 -5.0341 -5.0341 -4.8175 -4.8175 -3.6618 -3.6618
-3.5833 -3.5833 -2.3998 -2.3998 -2.1107 -2.1107 -1.9155 -1.9155
-1.6794 -1.6794 -1.2204 -1.2204 -1.1794 -1.1794 -0.9857 -0.9857
-0.8444 -0.8444 -0.7242 -0.7242 -0.6695 -0.6695 0.1252 0.1252
0.4298 0.4298 0.7728 0.7728 1.0088 1.0088 1.1089 1.1089
1.2902 1.2902 1.9414 1.9414 2.0812 2.0812 2.1045 2.1045
2.1827 2.1827 2.2297 2.2297 2.3456 2.3456 3.4562 3.4562
3.6106 3.6106 10.2827 10.2827 10.6249 10.6249 11.1448 11.1448
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 0.9996 0.9996 0.9976 0.9976
0.5711 0.5711 0.0404 0.0404 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 0.6729-0.1717 ( 5720 PWs) bands (ev):
-21.7746 -21.7746 -21.7414 -21.7414 -17.7676 -17.7676 -17.5921 -17.5921
-17.5175 -17.5175 -17.4911 -17.4911 -17.2310 -17.2310 -17.1833 -17.1833
-12.9314 -12.9314 -7.2359 -7.2359 -7.0578 -7.0578 -5.8382 -5.8382
-5.1559 -5.1559 -5.0332 -5.0332 -4.8202 -4.8202 -3.6388 -3.6388
-3.6099 -3.6099 -2.3387 -2.3387 -2.0730 -2.0730 -1.9590 -1.9590
-1.6574 -1.6574 -1.2667 -1.2667 -1.0804 -1.0804 -1.0400 -1.0400
-0.9067 -0.9067 -0.8141 -0.8141 -0.6171 -0.6171 0.1876 0.1876
0.3579 0.3579 0.7792 0.7792 0.9840 0.9840 1.1403 1.1403
1.3648 1.3648 1.9119 1.9119 2.0265 2.0265 2.0946 2.0946
2.1792 2.1792 2.2586 2.2586 2.3567 2.3567 3.4728 3.4728
3.6131 3.6131 10.2703 10.2703 10.6784 10.6784 11.1279 11.1283
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 0.9988 0.9988
0.6320 0.6320 0.0050 0.0050 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 =-0.5000-0.2885 0.2032 ( 5746 PWs) bands (ev):
-21.7731 -21.7731 -21.7429 -21.7429 -17.7778 -17.7778 -17.6024 -17.6024
-17.5129 -17.5129 -17.4747 -17.4747 -17.2355 -17.2355 -17.1772 -17.1772
-12.9315 -12.9315 -7.3025 -7.3025 -7.0203 -7.0203 -5.8383 -5.8383
-5.2223 -5.2223 -4.9640 -4.9640 -4.7839 -4.7839 -3.6981 -3.6981
-3.5312 -3.5312 -2.3428 -2.3428 -1.9167 -1.9167 -1.8979 -1.8979
-1.7070 -1.7070 -1.2525 -1.2525 -1.1512 -1.1512 -1.0322 -1.0322
-0.9971 -0.9971 -0.8946 -0.8946 -0.7570 -0.7570 0.1045 0.1045
0.5116 0.5116 0.8728 0.8728 1.0818 1.0818 1.0951 1.0951
1.3960 1.3960 1.7819 1.7819 2.0469 2.0469 2.1477 2.1477
2.1802 2.1802 2.2605 2.2605 2.3194 2.3194 3.4470 3.4470
3.6424 3.6424 10.2245 10.2245 10.5846 10.5846 11.2622 11.2627
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 0.9457 0.9457
0.6148 0.6148 0.0043 0.0043 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.2885 0.4082 ( 5720 PWs) bands (ev):
-21.7717 -21.7717 -21.7444 -21.7444 -17.7748 -17.7748 -17.6034 -17.6034
-17.5128 -17.5128 -17.4758 -17.4758 -17.2294 -17.2294 -17.1847 -17.1847
-12.9314 -12.9314 -7.3104 -7.3104 -7.0057 -7.0057 -5.8464 -5.8464
-5.2196 -5.2196 -4.9565 -4.9565 -4.7709 -4.7709 -3.6851 -3.6851
-3.5682 -3.5682 -2.3915 -2.3915 -1.9190 -1.9190 -1.8657 -1.8657
-1.7436 -1.7436 -1.2844 -1.2844 -1.2171 -1.2171 -1.0820 -1.0820
-0.9417 -0.9417 -0.7471 -0.7471 -0.6549 -0.6549 0.0285 0.0285
0.4692 0.4692 0.8879 0.8879 0.9969 0.9969 1.2820 1.2820
1.3783 1.3783 1.7375 1.7375 1.9668 1.9668 2.1304 2.1304
2.1981 2.1981 2.2552 2.2552 2.3604 2.3604 3.4517 3.4517
3.6458 3.6458 10.2659 10.2659 10.5849 10.5849 11.2290 11.2290
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 0.9842 0.9842
0.3013 0.3013 0.0064 0.0064 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 2.1866 ev
! total energy = -393.93830918 Ry
Harris-Foulkes estimate = -393.93830918 Ry
estimated scf accuracy < 2.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -219.77409103 Ry
hartree contribution = 149.91438161 Ry
xc contribution = -108.07284474 Ry
ewald contribution = -216.00417173 Ry
smearing contrib. (-TS) = -0.00158329 Ry
convergence has been achieved in 37 iterations
Writing output data file FeS2O9.save
init_run : 13.08s CPU 6.97s WALL ( 1 calls)
electrons : 1120.26s CPU 605.70s WALL ( 1 calls)
Called by init_run:
wfcinit : 11.65s CPU 6.07s WALL ( 1 calls)
potinit : 0.18s CPU 0.15s WALL ( 1 calls)
Called by electrons:
c_bands : 918.45s CPU 498.63s WALL ( 37 calls)
sum_band : 189.30s CPU 99.66s WALL ( 37 calls)
v_of_rho : 0.49s CPU 0.26s WALL ( 38 calls)
v_h : 0.04s CPU 0.02s WALL ( 38 calls)
v_xc : 0.45s CPU 0.24s WALL ( 38 calls)
newd : 11.37s CPU 6.79s WALL ( 38 calls)
mix_rho : 0.44s CPU 0.22s WALL ( 37 calls)
Called by c_bands:
init_us_2 : 3.77s CPU 2.01s WALL ( 4200 calls)
cegterg : 884.69s CPU 481.37s WALL ( 2072 calls)
Called by sum_band:
sum_band:bec : 30.94s CPU 15.68s WALL ( 2072 calls)
addusdens : 6.27s CPU 4.20s WALL ( 37 calls)
Called by *egterg:
h_psi : 548.28s CPU 292.79s WALL ( 7453 calls)
s_psi : 49.72s CPU 25.84s WALL ( 7453 calls)
g_psi : 0.89s CPU 0.46s WALL ( 5325 calls)
cdiaghg : 187.00s CPU 108.38s WALL ( 7397 calls)
cegterg:over : 37.94s CPU 20.37s WALL ( 5325 calls)
cegterg:upda : 22.70s CPU 12.62s WALL ( 5325 calls)
cegterg:last : 11.90s CPU 7.10s WALL ( 2184 calls)
cdiaghg:chol : 10.68s CPU 6.21s WALL ( 7397 calls)
cdiaghg:inve : 6.30s CPU 3.77s WALL ( 7397 calls)
cdiaghg:para : 11.98s CPU 7.14s WALL ( 14794 calls)
Called by h_psi:
h_psi:vloc : 435.19s CPU 234.03s WALL ( 7453 calls)
h_psi:vnl : 110.86s CPU 57.70s WALL ( 7453 calls)
add_vuspsi : 62.48s CPU 32.32s WALL ( 7453 calls)
General routines
calbec : 69.85s CPU 36.43s WALL ( 9525 calls)
fft : 1.55s CPU 0.79s WALL ( 1162 calls)
ffts : 0.16s CPU 0.09s WALL ( 300 calls)
fftw : 519.90s CPU 278.66s WALL ( 2015488 calls)
interpolate : 0.46s CPU 0.24s WALL ( 300 calls)
Parallel routines
fft_scatter : 255.54s CPU 136.82s WALL ( 2016950 calls)
PWSCF : 19m 0.84s CPU 10m28.06s WALL
This run was terminated on: 0:44:44 4Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=