Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4:32
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 54 44 13 2248 1680 265
Max 55 45 14 2253 1701 267
Sum 1945 1611 477 81007 60939 9553
bravais-lattice index = 14
lattice parameter (alat) = 8.7018 a.u.
unit-cell volume = 822.9286 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 56.00
number of Kohn-Sham states= 68
kinetic-energy cutoff = 67.0000 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)= 8.701782 celldm(2)= 1.000000 celldm(3)= 1.402020
celldm(4)= 0.324434 celldm(5)= 0.324434 celldm(6)= 0.021428
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.021428 0.999770 0.000000 )
a(3) = ( 0.454863 0.445219 1.249215 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.021433 -0.356481 )
b(2) = ( 0.000000 1.000230 -0.356481 )
b(3) = ( 0.000000 0.000000 0.800502 )
PseudoPot. # 1 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. # 2 for Cl read from file:
/users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1157 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1121 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
Cl 7.00 35.45300 Cl( 1.00)
Na 9.00 22.98980 Na( 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= 51 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2001256), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 -0.4002512), wk = 0.0100000
k( 4) = ( 0.0000000 0.2000459 -0.0712961), wk = 0.0200000
k( 5) = ( 0.0000000 0.2000459 0.1288295), wk = 0.0200000
k( 6) = ( 0.0000000 0.2000459 -0.4715473), wk = 0.0200000
k( 7) = ( 0.0000000 0.2000459 -0.2714217), wk = 0.0200000
k( 8) = ( 0.0000000 0.4000919 -0.1425922), wk = 0.0200000
k( 9) = ( 0.0000000 0.4000919 0.0575334), wk = 0.0200000
k( 10) = ( 0.0000000 0.4000919 -0.5428434), wk = 0.0200000
k( 11) = ( 0.0000000 0.4000919 -0.3427178), wk = 0.0200000
k( 12) = ( 0.2000000 -0.0042866 -0.0712961), wk = 0.0200000
k( 13) = ( 0.2000000 -0.0042866 0.1288295), wk = 0.0200000
k( 14) = ( 0.2000000 -0.0042866 -0.4715473), wk = 0.0200000
k( 15) = ( 0.2000000 -0.0042866 -0.2714217), wk = 0.0200000
k( 16) = ( 0.2000000 0.1957593 -0.1425922), wk = 0.0200000
k( 17) = ( 0.2000000 0.1957593 0.0575334), wk = 0.0200000
k( 18) = ( 0.2000000 0.1957593 -0.5428434), wk = 0.0200000
k( 19) = ( 0.2000000 0.1957593 -0.3427178), wk = 0.0200000
k( 20) = ( 0.2000000 0.3958053 -0.2138884), wk = 0.0200000
k( 21) = ( 0.2000000 0.3958053 -0.0137628), wk = 0.0200000
k( 22) = ( 0.2000000 0.3958053 -0.6141396), wk = 0.0200000
k( 23) = ( 0.2000000 0.3958053 -0.4140140), wk = 0.0200000
k( 24) = ( 0.2000000 -0.4043785 0.0712961), wk = 0.0200000
k( 25) = ( 0.2000000 -0.4043785 0.2714217), wk = 0.0200000
k( 26) = ( 0.2000000 -0.4043785 -0.3289551), wk = 0.0200000
k( 27) = ( 0.2000000 -0.4043785 -0.1288295), wk = 0.0200000
k( 28) = ( 0.2000000 -0.2043325 -0.0000000), wk = 0.0200000
k( 29) = ( 0.2000000 -0.2043325 0.2001256), wk = 0.0200000
k( 30) = ( 0.2000000 -0.2043325 -0.4002512), wk = 0.0200000
k( 31) = ( 0.2000000 -0.2043325 -0.2001256), wk = 0.0200000
k( 32) = ( 0.4000000 -0.0085732 -0.1425922), wk = 0.0200000
k( 33) = ( 0.4000000 -0.0085732 0.0575334), wk = 0.0200000
k( 34) = ( 0.4000000 -0.0085732 -0.5428434), wk = 0.0200000
k( 35) = ( 0.4000000 -0.0085732 -0.3427178), wk = 0.0200000
k( 36) = ( 0.4000000 0.1914727 -0.2138884), wk = 0.0200000
k( 37) = ( 0.4000000 0.1914727 -0.0137628), wk = 0.0200000
k( 38) = ( 0.4000000 0.1914727 -0.6141396), wk = 0.0200000
k( 39) = ( 0.4000000 0.1914727 -0.4140140), wk = 0.0200000
k( 40) = ( 0.4000000 0.3915187 -0.2851845), wk = 0.0200000
k( 41) = ( 0.4000000 0.3915187 -0.0850589), wk = 0.0200000
k( 42) = ( 0.4000000 0.3915187 -0.6854357), wk = 0.0200000
k( 43) = ( 0.4000000 0.3915187 -0.4853101), wk = 0.0200000
k( 44) = ( 0.4000000 -0.4086650 -0.0000000), wk = 0.0200000
k( 45) = ( 0.4000000 -0.4086650 0.2001256), wk = 0.0200000
k( 46) = ( 0.4000000 -0.4086650 -0.4002512), wk = 0.0200000
k( 47) = ( 0.4000000 -0.4086650 -0.2001256), wk = 0.0200000
k( 48) = ( 0.4000000 -0.2086191 -0.0712961), wk = 0.0200000
k( 49) = ( 0.4000000 -0.2086191 0.1288295), wk = 0.0200000
k( 50) = ( 0.4000000 -0.2086191 -0.4715473), wk = 0.0200000
k( 51) = ( 0.4000000 -0.2086191 -0.2714217), wk = 0.0200000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000
k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000
k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000
k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000
k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000
k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000
k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000
k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000
k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000
k( 12) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000
k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0200000
k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000
k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0200000
k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000
k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000
k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000
k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000
k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000
k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000
k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000
k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000
k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000
k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000
k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000
k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000
k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000
k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000
k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000
k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000
k( 32) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000
k( 33) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0200000
k( 34) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000
k( 35) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0200000
k( 36) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000
k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000
k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000
k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000
k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000
k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000
k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000
k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000
k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000
k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000
k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000
k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000
k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000
k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000
k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000
k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000
Dense grid: 81007 G-vectors FFT dimensions: ( 50, 50, 72)
Smooth grid: 60939 G-vectors FFT dimensions: ( 45, 45, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.45 Mb ( 432, 68)
NL pseudopotentials 0.50 Mb ( 216, 152)
Each V/rho on FFT grid 0.08 Mb ( 5000)
Each G-vector array 0.02 Mb ( 2249)
G-vector shells 0.02 Mb ( 2198)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.79 Mb ( 432, 272)
Each subspace H/S matrix 0.07 Mb ( 68, 68)
Each <psi_i|beta_j> matrix 0.32 Mb ( 152, 2, 68)
Arrays for rho mixing 0.61 Mb ( 5000, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 55.98740, renormalised to 56.00000
Starting wfc are 68 randomized atomic wfcs
total cpu time spent up to now is 5.0 secs
per-process dynamical memory: 52.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.5
total cpu time spent up to now is 16.1 secs
total energy = -392.28236043 Ry
Harris-Foulkes estimate = -393.72510767 Ry
estimated scf accuracy < 1.89033760 Ry
iteration # 2 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-03, avg # of iterations = 4.1
total cpu time spent up to now is 29.0 secs
total energy = -392.50086232 Ry
Harris-Foulkes estimate = -394.19920541 Ry
estimated scf accuracy < 3.93065936 Ry
iteration # 3 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.38E-03, avg # of iterations = 5.8
total cpu time spent up to now is 40.9 secs
total energy = -393.24073385 Ry
Harris-Foulkes estimate = -393.24491230 Ry
estimated scf accuracy < 0.01387371 Ry
iteration # 4 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.48E-05, avg # of iterations = 6.2
total cpu time spent up to now is 56.2 secs
total energy = -393.27699442 Ry
Harris-Foulkes estimate = -393.27980700 Ry
estimated scf accuracy < 0.00737920 Ry
iteration # 5 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-05, avg # of iterations = 1.0
total cpu time spent up to now is 63.4 secs
total energy = -393.27717685 Ry
Harris-Foulkes estimate = -393.27755893 Ry
estimated scf accuracy < 0.00099585 Ry
iteration # 6 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.78E-06, avg # of iterations = 4.3
total cpu time spent up to now is 76.0 secs
total energy = -393.27794773 Ry
Harris-Foulkes estimate = -393.27801529 Ry
estimated scf accuracy < 0.00027067 Ry
iteration # 7 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.83E-07, avg # of iterations = 1.0
total cpu time spent up to now is 83.1 secs
total energy = -393.27791010 Ry
Harris-Foulkes estimate = -393.27795461 Ry
estimated scf accuracy < 0.00011923 Ry
iteration # 8 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-07, avg # of iterations = 3.0
total cpu time spent up to now is 93.2 secs
total energy = -393.27794287 Ry
Harris-Foulkes estimate = -393.27794383 Ry
estimated scf accuracy < 0.00000210 Ry
iteration # 9 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.74E-09, avg # of iterations = 3.1
total cpu time spent up to now is 103.3 secs
total energy = -393.27794349 Ry
Harris-Foulkes estimate = -393.27794361 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 10 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-10, avg # of iterations = 3.0
total cpu time spent up to now is 114.3 secs
total energy = -393.27794343 Ry
Harris-Foulkes estimate = -393.27794391 Ry
estimated scf accuracy < 0.00000134 Ry
iteration # 11 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.20E-10, avg # of iterations = 4.1
total cpu time spent up to now is 124.3 secs
total energy = -393.27794350 Ry
Harris-Foulkes estimate = -393.27794355 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 12 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.27E-10, avg # of iterations = 3.2
total cpu time spent up to now is 133.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7621 PWs) bands (ev):
-46.4630 -46.4630 -46.4612 -46.4612 -19.2715 -19.2715 -19.1283 -19.1283
-18.5344 -18.5344 -18.5077 -18.5077 -18.3689 -18.3689 -18.3411 -18.3411
-18.3389 -18.3389 -18.3217 -18.3217 -15.7081 -15.7081 -15.7072 -15.7072
-9.1107 -9.1107 -8.9734 -8.9734 -3.8140 -3.8140 -3.7790 -3.7790
-3.4781 -3.4781 -3.2117 -3.2117 -3.1987 -3.1987 -1.8856 -1.8856
0.5539 0.5539 0.6405 0.6405 0.8148 0.8148 0.9839 0.9839
1.3320 1.3320 1.4597 1.4597 3.5486 3.5486 3.7641 3.7641
7.4198 7.4198 7.8786 7.8786 8.5034 8.5034 8.6995 8.6995
9.4835 9.4835 12.4207 12.4207
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2001 ( 7618 PWs) bands (ev):
-46.4627 -46.4627 -46.4615 -46.4615 -19.2616 -19.2616 -19.1626 -19.1626
-18.5247 -18.5247 -18.5059 -18.5059 -18.3594 -18.3594 -18.3441 -18.3441
-18.3270 -18.3270 -18.3131 -18.3131 -15.7186 -15.7186 -15.7178 -15.7178
-9.0847 -9.0847 -8.9877 -8.9877 -3.7753 -3.7753 -3.7279 -3.7279
-3.5243 -3.5243 -3.3559 -3.3559 -2.9717 -2.9717 -2.1019 -2.1019
0.6571 0.6571 0.6985 0.6985 0.9077 0.9077 0.9834 0.9834
1.2447 1.2447 1.3735 1.3735 3.5592 3.5592 3.7096 3.7096
7.6713 7.6713 7.9282 7.9282 8.4241 8.4241 8.4640 8.4640
9.8131 9.8131 11.4920 11.4920
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.4003 ( 7618 PWs) bands (ev):
-46.4621 -46.4621 -46.4621 -46.4621 -19.2236 -19.2236 -19.2236 -19.2236
-18.5107 -18.5107 -18.5107 -18.5107 -18.3493 -18.3493 -18.3493 -18.3493
-18.3085 -18.3085 -18.3085 -18.3085 -15.7288 -15.7288 -15.7288 -15.7288
-9.0304 -9.0304 -9.0304 -9.0304 -3.6915 -3.6915 -3.6915 -3.6915
-3.5188 -3.5188 -3.5188 -3.5188 -2.5612 -2.5612 -2.5612 -2.5612
0.7735 0.7735 0.7735 0.7735 1.0398 1.0398 1.0398 1.0398
1.1577 1.1577 1.1577 1.1577 3.6122 3.6122 3.6122 3.6122
8.1140 8.1140 8.1140 8.1140 8.1523 8.1523 8.1523 8.1523
10.5052 10.5052 10.5052 10.5052
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000-0.0713 ( 7630 PWs) bands (ev):
-46.4628 -46.4628 -46.4613 -46.4613 -19.2651 -19.2651 -19.1480 -19.1480
-18.5276 -18.5276 -18.5012 -18.5012 -18.3623 -18.3623 -18.3421 -18.3421
-18.3255 -18.3255 -18.3156 -18.3156 -15.7245 -15.7245 -15.7193 -15.7193
-9.1685 -9.1685 -9.0539 -9.0539 -3.8180 -3.8180 -3.6718 -3.6718
-3.3619 -3.3619 -3.1924 -3.1924 -2.9818 -2.9818 -2.0504 -2.0504
0.5272 0.5272 0.5774 0.5774 0.9482 0.9482 1.0677 1.0677
1.2765 1.2765 1.4466 1.4466 3.5403 3.5403 3.7594 3.7594
7.4251 7.4251 7.7184 7.7184 8.1556 8.1556 8.5121 8.5121
9.8019 9.8019 12.1148 12.1148
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000 0.1288 ( 7623 PWs) bands (ev):
-46.4628 -46.4628 -46.4614 -46.4614 -19.2754 -19.2754 -19.1599 -19.1599
-18.5189 -18.5189 -18.4973 -18.4973 -18.3509 -18.3509 -18.3391 -18.3391
-18.3245 -18.3245 -18.3065 -18.3065 -15.7547 -15.7547 -15.7102 -15.7102
-9.1212 -9.1212 -9.0877 -9.0877 -3.7806 -3.7806 -3.6405 -3.6405
-3.4353 -3.4353 -3.2929 -3.2929 -2.9872 -2.9872 -1.9394 -1.9394
0.5650 0.5650 0.6152 0.6152 0.8978 0.8978 1.1891 1.1891
1.2668 1.2668 1.3548 1.3548 3.5068 3.5068 3.7371 3.7371
7.4776 7.4776 7.8195 7.8195 8.0365 8.0365 8.4032 8.4032
9.9182 9.9182 11.6335 11.6335
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000-0.4715 ( 7615 PWs) bands (ev):
-46.4623 -46.4623 -46.4618 -46.4618 -19.2536 -19.2536 -19.2045 -19.2045
-18.5091 -18.5091 -18.4991 -18.4991 -18.3469 -18.3469 -18.3406 -18.3406
-18.3073 -18.3073 -18.2970 -18.2970 -15.7743 -15.7743 -15.7119 -15.7119
-9.1388 -9.1388 -9.0573 -9.0573 -3.7246 -3.7246 -3.6321 -3.6321
-3.5227 -3.5227 -3.2286 -3.2286 -2.8274 -2.8274 -2.2395 -2.2395
0.6800 0.6800 0.7901 0.7901 0.8207 0.8207 1.0624 1.0624
1.2471 1.2471 1.3775 1.3775 3.5411 3.5411 3.6579 3.6579
7.6630 7.6630 7.9250 7.9250 8.0833 8.0833 8.1743 8.1743
10.4401 10.4401 10.7894 10.7894
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2000-0.2714 ( 7624 PWs) bands (ev):
-46.4625 -46.4625 -46.4617 -46.4617 -19.2423 -19.2423 -19.1947 -19.1947
-18.5187 -18.5187 -18.5000 -18.5000 -18.3552 -18.3552 -18.3422 -18.3422
-18.3134 -18.3134 -18.3065 -18.3065 -15.7544 -15.7544 -15.7107 -15.7107
-9.1730 -9.1730 -9.0367 -9.0367 -3.7748 -3.7748 -3.6769 -3.6769
-3.4341 -3.4341 -3.1195 -3.1195 -2.7179 -2.7179 -2.4499 -2.4499
0.6017 0.6017 0.7230 0.7230 0.9481 0.9481 1.0552 1.0552
1.1146 1.1146 1.4879 1.4879 3.5827 3.5827 3.6721 3.6721
7.5736 7.5736 7.8126 7.8126 8.1452 8.1452 8.3783 8.3783
10.1303 10.1303 11.4531 11.4531
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4001-0.1426 ( 7624 PWs) bands (ev):
-46.4626 -46.4626 -46.4615 -46.4615 -19.2468 -19.2468 -19.1869 -19.1869
-18.5169 -18.5169 -18.4936 -18.4936 -18.3571 -18.3571 -18.3348 -18.3348
-18.3145 -18.3145 -18.2951 -18.2951 -15.7497 -15.7497 -15.7415 -15.7415
-9.2507 -9.2507 -9.1821 -9.1821 -3.8277 -3.8277 -3.5411 -3.5411
-3.0664 -3.0664 -3.0069 -3.0069 -2.7533 -2.7533 -2.4365 -2.4365
0.5087 0.5087 0.6911 0.6911 1.0441 1.0441 1.0840 1.0840
1.2254 1.2254 1.4154 1.4154 3.5894 3.5894 3.7557 3.7557
7.2071 7.2071 7.3041 7.3041 7.8592 7.8592 8.2648 8.2648
10.4985 10.4985 11.5213 11.5213
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4001 0.0575 ( 7633 PWs) bands (ev):
-46.4626 -46.4626 -46.4615 -46.4615 -19.2724 -19.2724 -19.1820 -19.1820
-18.5091 -18.5091 -18.4900 -18.4900 -18.3480 -18.3480 -18.3325 -18.3325
-18.3073 -18.3073 -18.2890 -18.2890 -15.7923 -15.7923 -15.7202 -15.7202
-9.2433 -9.2433 -9.1741 -9.1741 -3.7882 -3.7882 -3.5594 -3.5594
-3.2654 -3.2654 -3.0019 -3.0019 -2.9197 -2.9197 -2.0590 -2.0590
0.5311 0.5311 0.6924 0.6924 0.9048 0.9048 1.1207 1.1207
1.3368 1.3368 1.4270 1.4270 3.5366 3.5366 3.7476 3.7476
7.0957 7.0957 7.3937 7.3937 7.8486 7.8486 8.2447 8.2447
10.1242 10.1242 11.6226 11.6226
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4001-0.5428 ( 7636 PWs) bands (ev):
-46.4625 -46.4625 -46.4617 -46.4617 -19.2768 -19.2768 -19.1984 -19.1984
-18.4999 -18.4999 -18.4909 -18.4909 -18.3410 -18.3410 -18.3344 -18.3344
-18.2931 -18.2931 -18.2807 -18.2807 -15.8181 -15.8181 -15.7161 -15.7161
-9.2614 -9.2614 -9.1414 -9.1414 -3.7146 -3.7146 -3.6275 -3.6275
-3.3040 -3.3040 -3.0925 -3.0925 -2.8475 -2.8475 -2.0223 -2.0223
0.6255 0.6255 0.6814 0.6814 0.8394 0.8394 1.0547 1.0547
1.3677 1.3677 1.5053 1.5053 3.5311 3.5311 3.6972 3.6972
7.0723 7.0723 7.4707 7.4707 7.9091 7.9091 8.1294 8.1294
10.1689 10.1689 11.4739 11.4739
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4001-0.3427 ( 7620 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2475 -19.2475 -19.2077 -19.2077
-18.5090 -18.5090 -18.4913 -18.4913 -18.3496 -18.3496 -18.3348 -18.3348
-18.3029 -18.3029 -18.2876 -18.2876 -15.7924 -15.7924 -15.7203 -15.7203
-9.2686 -9.2686 -9.1495 -9.1495 -3.7878 -3.7878 -3.5713 -3.5713
-3.1756 -3.1756 -2.9626 -2.9626 -2.8043 -2.8043 -2.3455 -2.3455
0.5483 0.5483 0.7575 0.7575 0.8984 0.8984 1.0682 1.0682
1.2577 1.2577 1.5007 1.5007 3.5835 3.5835 3.7064 3.7064
7.1072 7.1072 7.4575 7.4575 7.9123 7.9123 8.1580 8.1580
10.6767 10.6767 11.1540 11.1540
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0043-0.0713 ( 7630 PWs) bands (ev):
-46.4628 -46.4628 -46.4613 -46.4613 -19.2651 -19.2651 -19.1480 -19.1480
-18.5276 -18.5276 -18.5012 -18.5012 -18.3623 -18.3623 -18.3421 -18.3421
-18.3255 -18.3255 -18.3156 -18.3156 -15.7245 -15.7245 -15.7193 -15.7193
-9.1685 -9.1685 -9.0539 -9.0539 -3.8180 -3.8180 -3.6718 -3.6718
-3.3619 -3.3619 -3.1924 -3.1924 -2.9818 -2.9818 -2.0504 -2.0504
0.5272 0.5272 0.5774 0.5774 0.9482 0.9482 1.0677 1.0677
1.2765 1.2765 1.4466 1.4466 3.5403 3.5403 3.7594 3.7594
7.4251 7.4251 7.7184 7.7184 8.1556 8.1556 8.5121 8.5121
9.8019 9.8019 12.1149 12.1149
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0043 0.1288 ( 7623 PWs) bands (ev):
-46.4628 -46.4628 -46.4614 -46.4614 -19.2754 -19.2754 -19.1599 -19.1599
-18.5189 -18.5189 -18.4973 -18.4973 -18.3509 -18.3509 -18.3391 -18.3391
-18.3245 -18.3245 -18.3065 -18.3065 -15.7547 -15.7547 -15.7102 -15.7102
-9.1212 -9.1212 -9.0877 -9.0877 -3.7806 -3.7806 -3.6405 -3.6405
-3.4353 -3.4353 -3.2929 -3.2929 -2.9872 -2.9872 -1.9394 -1.9394
0.5650 0.5650 0.6152 0.6152 0.8978 0.8978 1.1891 1.1891
1.2668 1.2668 1.3548 1.3548 3.5068 3.5068 3.7371 3.7371
7.4776 7.4776 7.8195 7.8195 8.0365 8.0365 8.4032 8.4032
9.9182 9.9182 11.6335 11.6335
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0043-0.4715 ( 7615 PWs) bands (ev):
-46.4623 -46.4623 -46.4618 -46.4618 -19.2536 -19.2536 -19.2045 -19.2045
-18.5091 -18.5091 -18.4991 -18.4991 -18.3469 -18.3469 -18.3406 -18.3406
-18.3073 -18.3073 -18.2970 -18.2970 -15.7743 -15.7743 -15.7119 -15.7119
-9.1388 -9.1388 -9.0573 -9.0573 -3.7246 -3.7246 -3.6321 -3.6321
-3.5227 -3.5227 -3.2286 -3.2286 -2.8274 -2.8274 -2.2395 -2.2395
0.6800 0.6800 0.7901 0.7901 0.8207 0.8207 1.0624 1.0624
1.2471 1.2471 1.3775 1.3775 3.5411 3.5411 3.6579 3.6579
7.6630 7.6630 7.9250 7.9250 8.0834 8.0834 8.1743 8.1743
10.4401 10.4401 10.7894 10.7894
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0043-0.2714 ( 7624 PWs) bands (ev):
-46.4625 -46.4625 -46.4617 -46.4617 -19.2423 -19.2423 -19.1947 -19.1947
-18.5187 -18.5187 -18.5000 -18.5000 -18.3552 -18.3552 -18.3422 -18.3422
-18.3134 -18.3134 -18.3065 -18.3065 -15.7544 -15.7544 -15.7107 -15.7107
-9.1730 -9.1730 -9.0367 -9.0367 -3.7748 -3.7748 -3.6769 -3.6769
-3.4341 -3.4341 -3.1195 -3.1195 -2.7179 -2.7179 -2.4499 -2.4499
0.6017 0.6017 0.7230 0.7230 0.9481 0.9481 1.0552 1.0552
1.1146 1.1146 1.4879 1.4879 3.5827 3.5827 3.6721 3.6721
7.5736 7.5736 7.8126 7.8126 8.1452 8.1452 8.3783 8.3783
10.1303 10.1303 11.4531 11.4531
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1958-0.1426 ( 7616 PWs) bands (ev):
-46.4627 -46.4627 -46.4615 -46.4615 -19.2431 -19.2431 -19.1845 -19.1845
-18.5275 -18.5275 -18.4879 -18.4879 -18.3599 -18.3599 -18.3433 -18.3433
-18.3128 -18.3128 -18.2993 -18.2993 -15.7461 -15.7461 -15.7341 -15.7341
-9.2233 -9.2233 -9.1236 -9.1236 -3.7739 -3.7739 -3.5904 -3.5904
-3.1637 -3.1637 -3.1155 -3.1155 -2.7983 -2.7983 -2.3574 -2.3574
0.4538 0.4538 0.5545 0.5545 1.0647 1.0647 1.1466 1.1466
1.2578 1.2578 1.3820 1.3820 3.6459 3.6459 3.6603 3.6603
7.4430 7.4430 7.7675 7.7675 7.8646 7.8646 8.1686 8.1686
10.1881 10.1881 12.0542 12.0542
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1958 0.0575 ( 7617 PWs) bands (ev):
-46.4628 -46.4628 -46.4614 -46.4614 -19.2722 -19.2722 -19.1753 -19.1753
-18.5216 -18.5216 -18.4820 -18.4820 -18.3551 -18.3551 -18.3380 -18.3380
-18.3068 -18.3068 -18.2924 -18.2924 -15.7816 -15.7816 -15.7196 -15.7196
-9.1768 -9.1768 -9.1545 -9.1545 -3.7070 -3.7070 -3.5970 -3.5970
-3.3999 -3.3999 -3.1079 -3.1079 -2.9321 -2.9321 -2.0183 -2.0183
0.5050 0.5050 0.5564 0.5564 0.9128 0.9128 1.1996 1.1996
1.3188 1.3188 1.3990 1.3990 3.5690 3.5690 3.6898 3.6898
7.5859 7.5859 7.6629 7.6629 7.8930 7.8930 7.9177 7.9177
10.1749 10.1749 12.0754 12.0754
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1958-0.5428 ( 7599 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2741 -19.2741 -19.1952 -19.1952
-18.5140 -18.5140 -18.4815 -18.4815 -18.3501 -18.3501 -18.3327 -18.3327
-18.2983 -18.2983 -18.2819 -18.2819 -15.8113 -15.8113 -15.7113 -15.7113
-9.2253 -9.2253 -9.0934 -9.0934 -3.7263 -3.7263 -3.6447 -3.6447
-3.3769 -3.3769 -3.0823 -3.0823 -2.9125 -2.9125 -2.0280 -2.0280
0.4831 0.4831 0.7334 0.7334 0.7835 0.7835 1.0748 1.0748
1.3869 1.3869 1.5093 1.5093 3.4991 3.4991 3.6788 3.6788
7.4223 7.4223 7.7657 7.7657 7.8205 7.8205 8.0327 8.0327
10.4811 10.4811 11.1622 11.1622
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1958-0.3427 ( 7629 PWs) bands (ev):
-46.4622 -46.4622 -46.4619 -46.4619 -19.2336 -19.2336 -19.2166 -19.2166
-18.5196 -18.5196 -18.4859 -18.4859 -18.3520 -18.3520 -18.3393 -18.3393
-18.3061 -18.3061 -18.2902 -18.2902 -15.7903 -15.7903 -15.7113 -15.7113
-9.2489 -9.2489 -9.0853 -9.0853 -3.7853 -3.7853 -3.6239 -3.6239
-3.2292 -3.2292 -3.0360 -3.0360 -2.7285 -2.7285 -2.4057 -2.4057
0.4558 0.4558 0.6323 0.6323 0.9629 0.9629 1.0876 1.0876
1.2913 1.2913 1.5098 1.5098 3.5420 3.5420 3.6825 3.6825
7.3560 7.3560 7.7972 7.7972 7.8194 7.8194 8.2479 8.2479
10.5300 10.5300 11.2581 11.2581
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3958-0.2139 ( 7617 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2251 -19.2251 -19.1924 -19.1924
-18.5272 -18.5272 -18.4845 -18.4845 -18.3596 -18.3596 -18.3428 -18.3428
-18.3119 -18.3119 -18.2905 -18.2905 -15.7618 -15.7618 -15.7422 -15.7422
-9.3126 -9.3126 -9.2477 -9.2477 -3.6819 -3.6819 -3.4424 -3.4424
-3.0200 -3.0200 -2.9454 -2.9454 -2.7329 -2.7329 -2.4977 -2.4977
0.3819 0.3819 0.6919 0.6919 1.0297 1.0297 1.1610 1.1610
1.3008 1.3008 1.4572 1.4572 3.5754 3.5754 3.7776 3.7776
7.0390 7.0390 7.1618 7.1618 7.8070 7.8070 7.9162 7.9162
11.0695 11.0695 11.5240 11.5240
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3958-0.0138 ( 7621 PWs) bands (ev):
-46.4625 -46.4625 -46.4615 -46.4615 -19.2426 -19.2426 -19.1946 -19.1946
-18.5220 -18.5220 -18.4788 -18.4788 -18.3576 -18.3576 -18.3384 -18.3384
-18.3023 -18.3023 -18.2831 -18.2831 -15.7914 -15.7914 -15.7339 -15.7339
-9.2981 -9.2981 -9.2445 -9.2445 -3.5973 -3.5973 -3.5147 -3.5147
-3.1479 -3.1479 -2.9589 -2.9589 -2.8009 -2.8009 -2.3247 -2.3247
0.4604 0.4604 0.7617 0.7617 0.8987 0.8987 1.1889 1.1889
1.2031 1.2031 1.5391 1.5391 3.6513 3.6513 3.6894 3.6894
7.0859 7.0859 7.2744 7.2744 7.7413 7.7413 7.8074 7.8074
10.6467 10.6467 11.7777 11.7777
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3958-0.6141 ( 7623 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2690 -19.2690 -19.1893 -19.1893
-18.5149 -18.5149 -18.4756 -18.4756 -18.3531 -18.3531 -18.3308 -18.3308
-18.2942 -18.2942 -18.2769 -18.2769 -15.8238 -15.8238 -15.7231 -15.7231
-9.3252 -9.3252 -9.2027 -9.2027 -3.6788 -3.6788 -3.4965 -3.4965
-3.2094 -3.2094 -3.0359 -3.0359 -2.8271 -2.8271 -2.0469 -2.0469
0.5091 0.5091 0.6752 0.6752 0.8629 0.8629 1.1221 1.1221
1.3857 1.3857 1.5499 1.5499 3.5453 3.5453 3.7029 3.7029
6.9882 6.9882 7.3835 7.3835 7.6496 7.6496 7.7962 7.7962
10.4429 10.4429 11.7745 11.7745
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3958-0.4140 ( 7618 PWs) bands (ev):
-46.4623 -46.4623 -46.4618 -46.4618 -19.2558 -19.2558 -19.1835 -19.1835
-18.5196 -18.5196 -18.4798 -18.4798 -18.3536 -18.3536 -18.3347 -18.3347
-18.3059 -18.3059 -18.2854 -18.2854 -15.8050 -15.8050 -15.7204 -15.7204
-9.3366 -9.3366 -9.2091 -9.2091 -3.7296 -3.7296 -3.4563 -3.4563
-3.1193 -3.1193 -2.9763 -2.9763 -2.8593 -2.8593 -2.1309 -2.1309
0.4090 0.4090 0.6466 0.6466 0.9493 0.9493 1.1819 1.1819
1.4069 1.4069 1.4828 1.4828 3.5031 3.5031 3.7585 3.7585
6.9440 6.9440 7.2354 7.2354 7.7200 7.7200 7.9341 7.9341
10.7269 10.7269 11.4642 11.4642
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4044 0.0713 ( 7611 PWs) bands (ev):
-46.4625 -46.4625 -46.4616 -46.4616 -19.2477 -19.2477 -19.1486 -19.1486
-18.5251 -18.5251 -18.4985 -18.4985 -18.3594 -18.3594 -18.3434 -18.3434
-18.3228 -18.3228 -18.3029 -18.3029 -15.7510 -15.7510 -15.7303 -15.7303
-9.3185 -9.3185 -9.2567 -9.2567 -3.6259 -3.6259 -3.4755 -3.4755
-3.1768 -3.1768 -2.9700 -2.9700 -2.8629 -2.8629 -2.1732 -2.1732
0.3349 0.3349 0.8191 0.8191 0.9790 0.9790 1.1055 1.1055
1.3360 1.3360 1.5114 1.5114 3.4887 3.4887 3.8484 3.8484
6.8720 6.8720 7.1412 7.1412 7.7708 7.7708 7.9478 7.9478
10.6609 10.6609 11.8127 11.8127
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4044 0.2714 ( 7612 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2293 -19.2293 -19.1891 -19.1891
-18.5185 -18.5185 -18.4940 -18.4940 -18.3559 -18.3559 -18.3417 -18.3417
-18.3107 -18.3107 -18.2952 -18.2952 -15.7672 -15.7672 -15.7357 -15.7357
-9.3144 -9.3144 -9.2434 -9.2434 -3.5610 -3.5610 -3.4744 -3.4744
-3.2476 -3.2476 -2.9180 -2.9180 -2.6342 -2.6342 -2.5450 -2.5450
0.4977 0.4977 0.8623 0.8623 0.9680 0.9680 1.0203 1.0203
1.2322 1.2322 1.5418 1.5418 3.5812 3.5812 3.7551 3.7551
7.0037 7.0037 7.2746 7.2746 7.7214 7.7214 7.8663 7.8663
11.0875 11.0875 11.5646 11.5646
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4044-0.3290 ( 7611 PWs) bands (ev):
-46.4623 -46.4623 -46.4618 -46.4618 -19.2449 -19.2449 -19.1950 -19.1950
-18.5107 -18.5107 -18.4901 -18.4901 -18.3515 -18.3515 -18.3355 -18.3355
-18.3006 -18.3006 -18.2909 -18.2909 -15.7938 -15.7938 -15.7308 -15.7308
-9.3069 -9.3069 -9.2348 -9.2348 -3.6227 -3.6227 -3.4469 -3.4469
-3.2090 -3.2090 -3.0029 -3.0029 -2.8466 -2.8466 -2.2546 -2.2546
0.6417 0.6417 0.7160 0.7160 0.9401 0.9401 1.1629 1.1629
1.2484 1.2484 1.4529 1.4529 3.5868 3.5868 3.6911 3.6911
7.0374 7.0374 7.4156 7.4156 7.6016 7.6016 7.8447 7.8447
10.6382 10.6382 11.6888 11.6889
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4044-0.1288 ( 7622 PWs) bands (ev):
-46.4625 -46.4625 -46.4616 -46.4616 -19.2603 -19.2603 -19.1584 -19.1584
-18.5170 -18.5170 -18.4930 -18.4930 -18.3539 -18.3539 -18.3335 -18.3335
-18.3188 -18.3188 -18.2986 -18.2986 -15.7806 -15.7806 -15.7223 -15.7223
-9.3108 -9.3108 -9.2483 -9.2483 -3.6763 -3.6763 -3.4649 -3.4649
-3.1130 -3.1130 -3.0290 -3.0290 -2.9704 -2.9704 -2.0319 -2.0319
0.3978 0.3978 0.7967 0.7967 0.9484 0.9484 1.2511 1.2511
1.2930 1.2930 1.4368 1.4368 3.4758 3.4758 3.8028 3.8028
6.9360 6.9360 7.1888 7.1888 7.6635 7.6635 7.9736 7.9736
10.3965 10.3965 11.7595 11.7595
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.2043-0.0000 ( 7624 PWs) bands (ev):
-46.4628 -46.4628 -46.4614 -46.4614 -19.2634 -19.2634 -19.1295 -19.1295
-18.5285 -18.5285 -18.5063 -18.5063 -18.3599 -18.3599 -18.3495 -18.3495
-18.3291 -18.3291 -18.3151 -18.3151 -15.7295 -15.7295 -15.7145 -15.7145
-9.2339 -9.2339 -9.1379 -9.1379 -3.6271 -3.6271 -3.5700 -3.5700
-3.5256 -3.5256 -3.0521 -3.0521 -2.9915 -2.9915 -1.9682 -1.9682
0.4217 0.4217 0.6910 0.6910 0.9165 0.9165 1.0388 1.0388
1.3846 1.3846 1.5027 1.5027 3.4478 3.4478 3.8313 3.8313
7.0541 7.0541 7.6212 7.6212 8.0886 8.0886 8.1558 8.1558
10.0928 10.0928 11.9693 11.9693
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.2043 0.2001 ( 7633 PWs) bands (ev):
-46.4626 -46.4626 -46.4616 -46.4616 -19.2547 -19.2547 -19.1620 -19.1620
-18.5194 -18.5194 -18.5030 -18.5030 -18.3543 -18.3543 -18.3448 -18.3448
-18.3213 -18.3213 -18.3078 -18.3078 -15.7381 -15.7381 -15.7273 -15.7273
-9.2122 -9.2122 -9.1445 -9.1445 -3.6194 -3.6194 -3.5915 -3.5915
-3.4276 -3.4276 -3.1369 -3.1369 -2.8886 -2.8886 -2.1624 -2.1624
0.5346 0.5346 0.7841 0.7841 0.9082 0.9082 1.0559 1.0559
1.2990 1.2990 1.4315 1.4315 3.4906 3.4906 3.7578 3.7578
7.2975 7.2975 7.6818 7.6818 7.9268 7.9268 8.1653 8.1653
10.2551 10.2551 11.6320 11.6320
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.2043-0.4003 ( 7642 PWs) bands (ev):
-46.4621 -46.4621 -46.4621 -46.4621 -19.2198 -19.2198 -19.2196 -19.2196
-18.5090 -18.5090 -18.5032 -18.5032 -18.3500 -18.3500 -18.3436 -18.3436
-18.3043 -18.3043 -18.3039 -18.3039 -15.7437 -15.7437 -15.7433 -15.7433
-9.1709 -9.1709 -9.1708 -9.1708 -3.6039 -3.6039 -3.5885 -3.5885
-3.2944 -3.2944 -3.2908 -3.2908 -2.5750 -2.5750 -2.5627 -2.5627
0.7482 0.7482 0.7487 0.7487 1.0205 1.0205 1.0230 1.0230
1.2644 1.2644 1.2651 1.2651 3.6056 3.6056 3.6131 3.6131
7.6582 7.6582 7.6692 7.6692 7.9467 7.9467 7.9484 7.9484
10.8107 10.8107 10.8122 10.8122
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.2043-0.2001 ( 7633 PWs) bands (ev):
-46.4626 -46.4626 -46.4616 -46.4616 -19.2547 -19.2547 -19.1620 -19.1620
-18.5194 -18.5194 -18.5030 -18.5030 -18.3543 -18.3543 -18.3448 -18.3448
-18.3213 -18.3213 -18.3078 -18.3078 -15.7381 -15.7381 -15.7273 -15.7273
-9.2122 -9.2122 -9.1445 -9.1445 -3.6194 -3.6194 -3.5915 -3.5915
-3.4276 -3.4276 -3.1369 -3.1369 -2.8886 -2.8886 -2.1624 -2.1624
0.5346 0.5346 0.7841 0.7841 0.9082 0.9082 1.0559 1.0559
1.2990 1.2990 1.4315 1.4315 3.4906 3.4906 3.7578 3.7578
7.2975 7.2975 7.6818 7.6818 7.9268 7.9268 8.1653 8.1653
10.2551 10.2551 11.6320 11.6320
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0086-0.1426 ( 7624 PWs) bands (ev):
-46.4626 -46.4626 -46.4615 -46.4615 -19.2468 -19.2468 -19.1869 -19.1869
-18.5169 -18.5169 -18.4936 -18.4936 -18.3571 -18.3571 -18.3348 -18.3348
-18.3145 -18.3145 -18.2951 -18.2951 -15.7497 -15.7497 -15.7415 -15.7415
-9.2507 -9.2507 -9.1821 -9.1821 -3.8277 -3.8277 -3.5411 -3.5411
-3.0664 -3.0664 -3.0069 -3.0069 -2.7533 -2.7533 -2.4365 -2.4365
0.5087 0.5087 0.6911 0.6911 1.0441 1.0441 1.0840 1.0840
1.2254 1.2254 1.4154 1.4154 3.5894 3.5894 3.7557 3.7557
7.2071 7.2071 7.3041 7.3041 7.8592 7.8592 8.2648 8.2648
10.4985 10.4985 11.5213 11.5213
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0086 0.0575 ( 7633 PWs) bands (ev):
-46.4626 -46.4626 -46.4615 -46.4615 -19.2724 -19.2724 -19.1820 -19.1820
-18.5091 -18.5091 -18.4900 -18.4900 -18.3480 -18.3480 -18.3325 -18.3325
-18.3073 -18.3073 -18.2890 -18.2890 -15.7923 -15.7923 -15.7202 -15.7202
-9.2433 -9.2433 -9.1741 -9.1741 -3.7882 -3.7882 -3.5594 -3.5594
-3.2654 -3.2654 -3.0019 -3.0019 -2.9197 -2.9197 -2.0590 -2.0590
0.5311 0.5311 0.6924 0.6924 0.9048 0.9048 1.1207 1.1207
1.3368 1.3368 1.4270 1.4270 3.5366 3.5366 3.7476 3.7476
7.0957 7.0957 7.3937 7.3937 7.8486 7.8486 8.2447 8.2447
10.1242 10.1242 11.6226 11.6226
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0086-0.5428 ( 7636 PWs) bands (ev):
-46.4625 -46.4625 -46.4617 -46.4617 -19.2768 -19.2768 -19.1984 -19.1984
-18.4999 -18.4999 -18.4909 -18.4909 -18.3410 -18.3410 -18.3344 -18.3344
-18.2931 -18.2931 -18.2807 -18.2807 -15.8181 -15.8181 -15.7161 -15.7161
-9.2614 -9.2614 -9.1414 -9.1414 -3.7146 -3.7146 -3.6275 -3.6275
-3.3040 -3.3040 -3.0925 -3.0925 -2.8475 -2.8475 -2.0223 -2.0223
0.6255 0.6255 0.6814 0.6814 0.8394 0.8394 1.0547 1.0547
1.3677 1.3677 1.5053 1.5053 3.5311 3.5311 3.6972 3.6972
7.0723 7.0723 7.4707 7.4707 7.9091 7.9091 8.1294 8.1294
10.1689 10.1689 11.4739 11.4739
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.0086-0.3427 ( 7620 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2475 -19.2475 -19.2077 -19.2077
-18.5090 -18.5090 -18.4913 -18.4913 -18.3496 -18.3496 -18.3348 -18.3348
-18.3029 -18.3029 -18.2876 -18.2876 -15.7924 -15.7924 -15.7203 -15.7203
-9.2686 -9.2686 -9.1495 -9.1495 -3.7878 -3.7878 -3.5713 -3.5713
-3.1756 -3.1756 -2.9626 -2.9626 -2.8043 -2.8043 -2.3455 -2.3455
0.5483 0.5483 0.7575 0.7575 0.8984 0.8984 1.0682 1.0682
1.2577 1.2577 1.5007 1.5007 3.5835 3.5835 3.7064 3.7064
7.1072 7.1072 7.4575 7.4575 7.9123 7.9123 8.1580 8.1580
10.6767 10.6767 11.1540 11.1540
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.1915-0.2139 ( 7617 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2251 -19.2251 -19.1924 -19.1924
-18.5272 -18.5272 -18.4845 -18.4845 -18.3596 -18.3596 -18.3428 -18.3428
-18.3119 -18.3119 -18.2905 -18.2905 -15.7618 -15.7618 -15.7422 -15.7422
-9.3126 -9.3126 -9.2477 -9.2477 -3.6819 -3.6819 -3.4424 -3.4424
-3.0200 -3.0200 -2.9454 -2.9454 -2.7329 -2.7329 -2.4977 -2.4977
0.3819 0.3819 0.6919 0.6919 1.0297 1.0297 1.1610 1.1610
1.3008 1.3008 1.4572 1.4572 3.5754 3.5754 3.7776 3.7776
7.0390 7.0390 7.1618 7.1618 7.8070 7.8070 7.9162 7.9162
11.0695 11.0695 11.5240 11.5240
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.1915-0.0138 ( 7621 PWs) bands (ev):
-46.4625 -46.4625 -46.4615 -46.4615 -19.2426 -19.2426 -19.1946 -19.1946
-18.5220 -18.5220 -18.4788 -18.4788 -18.3576 -18.3576 -18.3384 -18.3384
-18.3023 -18.3023 -18.2831 -18.2831 -15.7914 -15.7914 -15.7339 -15.7339
-9.2981 -9.2981 -9.2445 -9.2445 -3.5973 -3.5973 -3.5147 -3.5147
-3.1479 -3.1479 -2.9589 -2.9589 -2.8009 -2.8009 -2.3247 -2.3247
0.4604 0.4604 0.7617 0.7617 0.8987 0.8987 1.1889 1.1889
1.2031 1.2031 1.5391 1.5391 3.6513 3.6513 3.6894 3.6894
7.0859 7.0859 7.2744 7.2744 7.7413 7.7413 7.8074 7.8074
10.6467 10.6467 11.7777 11.7777
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.1915-0.6141 ( 7623 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2690 -19.2690 -19.1893 -19.1893
-18.5149 -18.5149 -18.4756 -18.4756 -18.3531 -18.3531 -18.3308 -18.3308
-18.2942 -18.2942 -18.2769 -18.2769 -15.8238 -15.8238 -15.7231 -15.7231
-9.3252 -9.3252 -9.2027 -9.2027 -3.6788 -3.6788 -3.4965 -3.4965
-3.2094 -3.2094 -3.0359 -3.0359 -2.8271 -2.8271 -2.0469 -2.0469
0.5091 0.5091 0.6752 0.6752 0.8629 0.8629 1.1221 1.1221
1.3857 1.3857 1.5499 1.5499 3.5453 3.5453 3.7029 3.7029
6.9882 6.9882 7.3835 7.3835 7.6496 7.6496 7.7962 7.7962
10.4429 10.4429 11.7745 11.7745
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.1915-0.4140 ( 7618 PWs) bands (ev):
-46.4623 -46.4623 -46.4618 -46.4618 -19.2558 -19.2558 -19.1835 -19.1835
-18.5196 -18.5196 -18.4798 -18.4798 -18.3536 -18.3536 -18.3347 -18.3347
-18.3059 -18.3059 -18.2854 -18.2854 -15.8050 -15.8050 -15.7204 -15.7204
-9.3366 -9.3366 -9.2091 -9.2091 -3.7296 -3.7296 -3.4563 -3.4563
-3.1193 -3.1193 -2.9763 -2.9763 -2.8593 -2.8593 -2.1309 -2.1309
0.4090 0.4090 0.6466 0.6466 0.9493 0.9493 1.1819 1.1819
1.4069 1.4069 1.4828 1.4828 3.5031 3.5031 3.7585 3.7585
6.9440 6.9440 7.2354 7.2354 7.7200 7.7200 7.9341 7.9341
10.7269 10.7269 11.4642 11.4642
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.3915-0.2852 ( 7620 PWs) bands (ev):
-46.4622 -46.4622 -46.4619 -46.4619 -19.2234 -19.2234 -19.1463 -19.1463
-18.5333 -18.5333 -18.4937 -18.4937 -18.3659 -18.3659 -18.3460 -18.3460
-18.3214 -18.3214 -18.2996 -18.2996 -15.7664 -15.7664 -15.7363 -15.7363
-9.4090 -9.4090 -9.3603 -9.3603 -3.4189 -3.4189 -3.2729 -3.2729
-3.0171 -3.0171 -2.9690 -2.9690 -2.9158 -2.9158 -2.2252 -2.2252
0.2168 0.2168 0.7784 0.7784 1.0855 1.0855 1.2660 1.2660
1.3427 1.3427 1.5416 1.5416 3.5337 3.5337 3.8786 3.8786
6.6497 6.6497 6.7053 6.7053 7.4930 7.4930 7.6604 7.6604
11.0477 11.0477 12.0191 12.0191
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.3915-0.0851 ( 7620 PWs) bands (ev):
-46.4623 -46.4623 -46.4617 -46.4617 -19.2044 -19.2044 -19.1863 -19.1863
-18.5275 -18.5275 -18.4882 -18.4882 -18.3612 -18.3612 -18.3452 -18.3452
-18.3111 -18.3111 -18.2921 -18.2921 -15.7730 -15.7730 -15.7510 -15.7510
-9.3835 -9.3835 -9.3660 -9.3660 -3.3906 -3.3906 -3.3319 -3.3319
-2.9816 -2.9816 -2.9529 -2.9529 -2.6803 -2.6803 -2.5752 -2.5752
0.3727 0.3727 0.8268 0.8268 1.1033 1.1033 1.1414 1.1414
1.2395 1.2395 1.5504 1.5504 3.6214 3.6214 3.8084 3.8084
6.8186 6.8186 6.9443 6.9443 7.2291 7.2291 7.6137 7.6137
11.5411 11.5411 11.5460 11.5460
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.3915-0.6854 ( 7629 PWs) bands (ev):
-46.4623 -46.4623 -46.4618 -46.4618 -19.2316 -19.2316 -19.1805 -19.1805
-18.5207 -18.5207 -18.4818 -18.4818 -18.3612 -18.3612 -18.3342 -18.3342
-18.3015 -18.3015 -18.2894 -18.2894 -15.8037 -15.8037 -15.7420 -15.7420
-9.4034 -9.4034 -9.3289 -9.3289 -3.5120 -3.5120 -3.3342 -3.3342
-3.0108 -3.0108 -2.9274 -2.9274 -2.8146 -2.8146 -2.3024 -2.3024
0.5785 0.5785 0.6431 0.6431 1.0192 1.0192 1.1919 1.1919
1.3336 1.3336 1.4832 1.4832 3.6477 3.6477 3.7250 3.7250
6.8788 6.8788 7.0809 7.0809 7.2790 7.2790 7.3541 7.3541
10.9083 10.9083 11.8801 11.8801
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.3915-0.4853 ( 7599 PWs) bands (ev):
-46.4621 -46.4621 -46.4619 -46.4619 -19.2410 -19.2410 -19.1509 -19.1509
-18.5261 -18.5261 -18.4857 -18.4857 -18.3648 -18.3648 -18.3316 -18.3316
-18.3171 -18.3171 -18.2971 -18.2971 -15.7945 -15.7945 -15.7296 -15.7296
-9.4198 -9.4198 -9.3324 -9.3324 -3.5223 -3.5223 -3.3096 -3.3096
-3.0902 -3.0902 -2.9289 -2.9289 -2.8592 -2.8592 -2.0966 -2.0966
0.3209 0.3209 0.6981 0.6981 1.0675 1.0675 1.2993 1.2993
1.3643 1.3643 1.4957 1.4957 3.5287 3.5287 3.8267 3.8267
6.6569 6.6569 6.8492 6.8492 7.3823 7.3823 7.6059 7.6059
10.7151 10.7151 12.0717 12.0717
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.4087-0.0000 ( 7608 PWs) bands (ev):
-46.4623 -46.4623 -46.4617 -46.4617 -19.2322 -19.2322 -19.1232 -19.1232
-18.5251 -18.5251 -18.5125 -18.5125 -18.3595 -18.3595 -18.3510 -18.3510
-18.3287 -18.3287 -18.3061 -18.3061 -15.7596 -15.7596 -15.7290 -15.7290
-9.4127 -9.4127 -9.3656 -9.3656 -3.3788 -3.3788 -3.2929 -3.2929
-3.1510 -3.1510 -2.9728 -2.9728 -2.9112 -2.9112 -2.0904 -2.0904
0.1945 0.1945 0.8427 0.8427 1.1052 1.1052 1.1534 1.1534
1.4734 1.4734 1.5015 1.5015 3.4961 3.4961 3.9089 3.9089
6.5505 6.5505 6.7019 6.7019 7.4899 7.4899 7.6591 7.6591
10.7688 10.7688 11.9286 11.9286
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.4087 0.2001 ( 7608 PWs) bands (ev):
-46.4622 -46.4622 -46.4618 -46.4618 -19.2270 -19.2270 -19.1513 -19.1513
-18.5172 -18.5172 -18.5066 -18.5066 -18.3568 -18.3568 -18.3441 -18.3441
-18.3202 -18.3202 -18.3011 -18.3011 -15.7660 -15.7660 -15.7442 -15.7442
-9.3965 -9.3965 -9.3629 -9.3629 -3.4049 -3.4049 -3.3363 -3.3363
-3.0561 -3.0561 -2.9414 -2.9414 -2.8786 -2.8786 -2.2585 -2.2585
0.3492 0.3492 0.8232 0.8232 1.0839 1.0839 1.2047 1.2047
1.3663 1.3663 1.4493 1.4493 3.5531 3.5531 3.8447 3.8447
6.7253 6.7253 6.8571 6.8571 7.3124 7.3124 7.6171 7.6171
10.9666 10.9666 11.8573 11.8573
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.4087-0.4003 ( 7618 PWs) bands (ev):
-46.4620 -46.4620 -46.4620 -46.4620 -19.2001 -19.2001 -19.2000 -19.2000
-18.5080 -18.5080 -18.5042 -18.5042 -18.3504 -18.3504 -18.3459 -18.3459
-18.3013 -18.3013 -18.3007 -18.3007 -15.7660 -15.7660 -15.7658 -15.7658
-9.3702 -9.3702 -9.3702 -9.3702 -3.4049 -3.4049 -3.3931 -3.3931
-2.9643 -2.9643 -2.9614 -2.9614 -2.6191 -2.6191 -2.6102 -2.6102
0.6588 0.6588 0.6589 0.6589 1.1501 1.1501 1.1512 1.1512
1.3310 1.3310 1.3312 1.3312 3.6941 3.6941 3.6993 3.6993
6.9825 6.9825 6.9904 6.9904 7.3239 7.3239 7.3239 7.3239
11.4532 11.4532 11.4573 11.4573
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.4087-0.2001 ( 7608 PWs) bands (ev):
-46.4622 -46.4622 -46.4618 -46.4618 -19.2270 -19.2270 -19.1513 -19.1513
-18.5172 -18.5172 -18.5066 -18.5066 -18.3568 -18.3568 -18.3441 -18.3441
-18.3202 -18.3202 -18.3011 -18.3011 -15.7660 -15.7660 -15.7442 -15.7442
-9.3965 -9.3965 -9.3629 -9.3629 -3.4049 -3.4049 -3.3363 -3.3363
-3.0561 -3.0561 -2.9414 -2.9414 -2.8786 -2.8786 -2.2585 -2.2585
0.3492 0.3492 0.8232 0.8232 1.0839 1.0839 1.2047 1.2047
1.3663 1.3663 1.4493 1.4493 3.5531 3.5531 3.8447 3.8447
6.7253 6.7253 6.8571 6.8571 7.3124 7.3124 7.6171 7.6171
10.9666 10.9666 11.8573 11.8573
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.2086-0.0713 ( 7611 PWs) bands (ev):
-46.4625 -46.4625 -46.4616 -46.4616 -19.2477 -19.2477 -19.1486 -19.1486
-18.5251 -18.5251 -18.4985 -18.4985 -18.3594 -18.3594 -18.3434 -18.3434
-18.3228 -18.3228 -18.3029 -18.3029 -15.7510 -15.7510 -15.7303 -15.7303
-9.3185 -9.3185 -9.2567 -9.2567 -3.6259 -3.6259 -3.4755 -3.4755
-3.1768 -3.1768 -2.9700 -2.9700 -2.8629 -2.8629 -2.1732 -2.1732
0.3349 0.3349 0.8191 0.8191 0.9790 0.9790 1.1055 1.1055
1.3360 1.3360 1.5114 1.5114 3.4887 3.4887 3.8484 3.8484
6.8720 6.8720 7.1412 7.1412 7.7708 7.7708 7.9478 7.9478
10.6609 10.6609 11.8127 11.8127
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.2086 0.1288 ( 7622 PWs) bands (ev):
-46.4625 -46.4625 -46.4616 -46.4616 -19.2603 -19.2603 -19.1584 -19.1584
-18.5170 -18.5170 -18.4930 -18.4930 -18.3539 -18.3539 -18.3335 -18.3335
-18.3188 -18.3188 -18.2986 -18.2986 -15.7806 -15.7806 -15.7223 -15.7223
-9.3108 -9.3108 -9.2483 -9.2483 -3.6763 -3.6763 -3.4649 -3.4649
-3.1130 -3.1130 -3.0290 -3.0290 -2.9704 -2.9704 -2.0319 -2.0319
0.3978 0.3978 0.7967 0.7967 0.9484 0.9484 1.2511 1.2511
1.2930 1.2930 1.4368 1.4368 3.4758 3.4758 3.8028 3.8028
6.9360 6.9360 7.1888 7.1888 7.6635 7.6635 7.9736 7.9736
10.3965 10.3965 11.7595 11.7595
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.2086-0.4715 ( 7611 PWs) bands (ev):
-46.4623 -46.4623 -46.4618 -46.4618 -19.2449 -19.2449 -19.1950 -19.1950
-18.5107 -18.5107 -18.4901 -18.4901 -18.3515 -18.3515 -18.3355 -18.3355
-18.3006 -18.3006 -18.2909 -18.2909 -15.7938 -15.7938 -15.7308 -15.7308
-9.3069 -9.3069 -9.2348 -9.2348 -3.6227 -3.6227 -3.4469 -3.4469
-3.2090 -3.2090 -3.0029 -3.0029 -2.8466 -2.8466 -2.2545 -2.2545
0.6417 0.6417 0.7160 0.7160 0.9401 0.9401 1.1629 1.1629
1.2484 1.2484 1.4529 1.4529 3.5868 3.5868 3.6911 3.6911
7.0374 7.0374 7.4156 7.4156 7.6016 7.6016 7.8447 7.8447
10.6382 10.6382 11.6888 11.6889
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.2086-0.2714 ( 7612 PWs) bands (ev):
-46.4624 -46.4624 -46.4617 -46.4617 -19.2293 -19.2293 -19.1891 -19.1891
-18.5185 -18.5185 -18.4940 -18.4940 -18.3559 -18.3559 -18.3417 -18.3417
-18.3107 -18.3107 -18.2952 -18.2952 -15.7672 -15.7672 -15.7357 -15.7357
-9.3144 -9.3144 -9.2434 -9.2434 -3.5610 -3.5610 -3.4744 -3.4744
-3.2476 -3.2476 -2.9180 -2.9180 -2.6342 -2.6342 -2.5450 -2.5450
0.4977 0.4977 0.8623 0.8623 0.9680 0.9680 1.0203 1.0203
1.2322 1.2322 1.5418 1.5418 3.5812 3.5812 3.7551 3.7551
7.0037 7.0037 7.2746 7.2746 7.7214 7.7214 7.8663 7.8663
11.0875 11.0875 11.5646 11.5646
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
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 5.0806 ev
! total energy = -393.27794354 Ry
Harris-Foulkes estimate = -393.27794354 Ry
estimated scf accuracy < 1.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -229.87686531 Ry
hartree contribution = 138.81904420 Ry
xc contribution = -81.23906703 Ry
ewald contribution = -220.98105540 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 12 iterations
Writing output data file NaClO2.save
init_run : 2.84s CPU 3.25s WALL ( 1 calls)
electrons : 125.54s CPU 128.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.45s CPU 2.62s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 109.93s CPU 112.44s WALL ( 12 calls)
sum_band : 14.74s CPU 14.91s WALL ( 12 calls)
v_of_rho : 0.06s CPU 0.05s WALL ( 13 calls)
v_h : 0.01s CPU 0.00s WALL ( 13 calls)
v_xc : 0.04s CPU 0.05s WALL ( 13 calls)
newd : 0.77s CPU 0.80s WALL ( 13 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.38s CPU 0.45s WALL ( 1275 calls)
cegterg : 105.58s CPU 106.84s WALL ( 612 calls)
Called by sum_band:
sum_band:bec : 1.74s CPU 1.72s WALL ( 612 calls)
addusdens : 0.58s CPU 0.59s WALL ( 12 calls)
Called by *egterg:
h_psi : 65.36s CPU 66.11s WALL ( 2868 calls)
s_psi : 3.70s CPU 3.70s WALL ( 2868 calls)
g_psi : 0.17s CPU 0.20s WALL ( 2205 calls)
cdiaghg : 24.56s CPU 24.59s WALL ( 2817 calls)
cegterg:over : 4.71s CPU 4.55s WALL ( 2205 calls)
cegterg:upda : 4.08s CPU 4.48s WALL ( 2205 calls)
cegterg:last : 1.17s CPU 1.28s WALL ( 612 calls)
cdiaghg:chol : 1.36s CPU 1.45s WALL ( 2817 calls)
cdiaghg:inve : 0.98s CPU 0.96s WALL ( 2817 calls)
cdiaghg:para : 1.55s CPU 1.63s WALL ( 5634 calls)
Called by h_psi:
h_psi:vloc : 56.48s CPU 57.33s WALL ( 2868 calls)
h_psi:vnl : 8.51s CPU 8.41s WALL ( 2868 calls)
add_vuspsi : 4.14s CPU 4.03s WALL ( 2868 calls)
General routines
calbec : 5.88s CPU 5.85s WALL ( 3480 calls)
fft : 0.11s CPU 0.11s WALL ( 387 calls)
ffts : 0.01s CPU 0.02s WALL ( 100 calls)
fftw : 63.31s CPU 64.11s WALL ( 551036 calls)
interpolate : 0.04s CPU 0.05s WALL ( 100 calls)
Parallel routines
fft_scatter : 22.78s CPU 23.21s WALL ( 551523 calls)
PWSCF : 2m14.17s CPU 2m21.16s WALL
This run was terminated on: 17: 6:53 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=