Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 6: 2
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file 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 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 40 33 9 2022 1519 231
Max 41 34 10 2030 1537 238
Sum 1441 1201 341 72997 54989 8433
bravais-lattice index = 14
lattice parameter (alat) = 7.4633 a.u.
unit-cell volume = 740.9804 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 3
number of electrons = 44.00
number of Kohn-Sham states= 52
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)= 7.463284 celldm(2)= 1.000000 celldm(3)= 1.782448
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.782448 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 0.561026 )
PseudoPot. # 1 for As read from file:
/users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 91883ac77fc8b4c49e33555c42516b17
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1209 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 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
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
As 5.00 74.92160 As( 1.00)
Fe 8.00 55.84500 Fe( 1.00)
Na 9.00 22.98980 Na( 1.00)
4 Sym. Ops., with inversion, found
(note: 12 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,1,0]
cryst. s( 2) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 4) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [1,1,0]
-C2 -2
180 deg rotation - cart. axis [1,1,0] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [1,1,0]
-s_h -4
inv. 180 deg rotation - cart. axis [1,1,0] E
Cartesian axes
number of k points= 60 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020
k( 2) = ( 0.0000000 0.0000000 0.1402565), wk = 0.0102041
k( 3) = ( 0.0000000 0.0000000 -0.2805131), wk = 0.0051020
k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082
k( 5) = ( 0.0000000 0.1428571 0.1402565), wk = 0.0204082
k( 6) = ( 0.0000000 0.1428571 -0.2805131), wk = 0.0204082
k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082
k( 8) = ( 0.0000000 0.2857143 0.1402565), wk = 0.0204082
k( 9) = ( 0.0000000 0.2857143 -0.2805131), wk = 0.0204082
k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082
k( 11) = ( 0.0000000 0.4285714 0.1402565), wk = 0.0204082
k( 12) = ( 0.0000000 0.4285714 -0.2805131), wk = 0.0204082
k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041
k( 14) = ( 0.1428571 0.1428571 0.1402565), wk = 0.0204082
k( 15) = ( 0.1428571 0.1428571 -0.2805131), wk = 0.0102041
k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0204082
k( 17) = ( 0.1428571 0.2857143 0.1402565), wk = 0.0204082
k( 18) = ( 0.1428571 0.2857143 -0.2805131), wk = 0.0204082
k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082
k( 20) = ( 0.1428571 0.4285714 0.1402565), wk = 0.0204082
k( 21) = ( 0.1428571 0.4285714 -0.2805131), wk = 0.0204082
k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041
k( 23) = ( 0.2857143 0.2857143 0.1402565), wk = 0.0204082
k( 24) = ( 0.2857143 0.2857143 -0.2805131), wk = 0.0102041
k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082
k( 26) = ( 0.2857143 0.4285714 0.1402565), wk = 0.0204082
k( 27) = ( 0.2857143 0.4285714 -0.2805131), wk = 0.0204082
k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0102041
k( 29) = ( 0.4285714 0.4285714 0.1402565), wk = 0.0204082
k( 30) = ( 0.4285714 0.4285714 -0.2805131), wk = 0.0102041
k( 31) = ( 0.0000000 -0.1428571 0.1402565), wk = 0.0204082
k( 32) = ( 0.0000000 -0.2857143 0.1402565), wk = 0.0204082
k( 33) = ( 0.0000000 -0.4285714 0.1402565), wk = 0.0204082
k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041
k( 35) = ( 0.1428571 -0.1428571 0.1402565), wk = 0.0102041
k( 36) = ( -0.1428571 0.1428571 0.1402565), wk = 0.0102041
k( 37) = ( 0.1428571 -0.1428571 -0.2805131), wk = 0.0102041
k( 38) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0204082
k( 39) = ( -0.1428571 -0.2857143 0.1402565), wk = 0.0204082
k( 40) = ( 0.2857143 -0.1428571 0.1402565), wk = 0.0204082
k( 41) = ( -0.2857143 0.1428571 0.1402565), wk = 0.0204082
k( 42) = ( 0.2857143 -0.1428571 -0.2805131), wk = 0.0204082
k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082
k( 44) = ( -0.1428571 -0.4285714 0.1402565), wk = 0.0204082
k( 45) = ( 0.4285714 -0.1428571 0.1402565), wk = 0.0204082
k( 46) = ( -0.4285714 0.1428571 0.1402565), wk = 0.0204082
k( 47) = ( 0.4285714 -0.1428571 -0.2805131), wk = 0.0204082
k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041
k( 49) = ( 0.2857143 -0.2857143 0.1402565), wk = 0.0102041
k( 50) = ( -0.2857143 0.2857143 0.1402565), wk = 0.0102041
k( 51) = ( 0.2857143 -0.2857143 -0.2805131), wk = 0.0102041
k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082
k( 53) = ( -0.2857143 -0.4285714 0.1402565), wk = 0.0204082
k( 54) = ( 0.4285714 -0.2857143 0.1402565), wk = 0.0204082
k( 55) = ( -0.4285714 0.2857143 0.1402565), wk = 0.0204082
k( 56) = ( 0.4285714 -0.2857143 -0.2805131), wk = 0.0204082
k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041
k( 58) = ( 0.4285714 -0.4285714 0.1402565), wk = 0.0102041
k( 59) = ( -0.4285714 0.4285714 0.1402565), wk = 0.0102041
k( 60) = ( 0.4285714 -0.4285714 -0.2805131), wk = 0.0102041
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020
k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082
k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082
k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082
k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082
k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082
k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082
k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082
k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082
k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082
k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041
k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082
k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041
k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0204082
k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082
k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0204082
k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082
k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082
k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082
k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041
k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082
k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041
k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0204082
k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082
k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0204082
k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041
k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082
k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041
k( 31) = ( 0.0000000 -0.1428571 0.2500000), wk = 0.0204082
k( 32) = ( 0.0000000 -0.2857143 0.2500000), wk = 0.0204082
k( 33) = ( 0.0000000 -0.4285714 0.2500000), wk = 0.0204082
k( 34) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0102041
k( 35) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0102041
k( 36) = ( -0.1428571 0.1428571 0.2500000), wk = 0.0102041
k( 37) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041
k( 38) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0204082
k( 39) = ( -0.1428571 -0.2857143 0.2500000), wk = 0.0204082
k( 40) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082
k( 41) = ( -0.2857143 0.1428571 0.2500000), wk = 0.0204082
k( 42) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0204082
k( 43) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0204082
k( 44) = ( -0.1428571 -0.4285714 0.2500000), wk = 0.0204082
k( 45) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082
k( 46) = ( -0.4285714 0.1428571 0.2500000), wk = 0.0204082
k( 47) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0204082
k( 48) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0102041
k( 49) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0102041
k( 50) = ( -0.2857143 0.2857143 0.2500000), wk = 0.0102041
k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041
k( 52) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0204082
k( 53) = ( -0.2857143 -0.4285714 0.2500000), wk = 0.0204082
k( 54) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082
k( 55) = ( -0.4285714 0.2857143 0.2500000), wk = 0.0204082
k( 56) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0204082
k( 57) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0102041
k( 58) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0102041
k( 59) = ( -0.4285714 0.4285714 0.2500000), wk = 0.0102041
k( 60) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041
Dense grid: 72997 G-vectors FFT dimensions: ( 45, 45, 80)
Smooth grid: 54989 G-vectors FFT dimensions: ( 40, 40, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.33 Mb ( 420, 52)
NL pseudopotentials 0.40 Mb ( 210, 124)
Each V/rho on FFT grid 0.09 Mb ( 6075)
Each G-vector array 0.02 Mb ( 2030)
G-vector shells 0.01 Mb ( 909)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.33 Mb ( 420, 208)
Each subspace H/S matrix 0.04 Mb ( 52, 52)
Each <psi_i|beta_j> matrix 0.20 Mb ( 124, 2, 52)
Arrays for rho mixing 0.74 Mb ( 6075, 8)
Initial potential from superposition of free atoms
starting charge 43.98589, renormalised to 44.00000
Starting wfc are 72 randomized atomic wfcs
total cpu time spent up to now is 4.5 secs
per-process dynamical memory: 47.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 10.3 secs
total energy = -357.73447847 Ry
Harris-Foulkes estimate = -358.21578496 Ry
estimated scf accuracy < 0.59218680 Ry
iteration # 2 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 5.0
total cpu time spent up to now is 21.1 secs
total energy = -355.71781872 Ry
Harris-Foulkes estimate = -360.32860133 Ry
estimated scf accuracy < 32.61068866 Ry
iteration # 3 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-03, avg # of iterations = 5.2
total cpu time spent up to now is 31.9 secs
total energy = -358.11693830 Ry
Harris-Foulkes estimate = -358.16186562 Ry
estimated scf accuracy < 0.30974800 Ry
iteration # 4 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.04E-04, avg # of iterations = 1.9
total cpu time spent up to now is 37.4 secs
total energy = -358.13391648 Ry
Harris-Foulkes estimate = -358.14159224 Ry
estimated scf accuracy < 0.02521757 Ry
iteration # 5 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-05, avg # of iterations = 2.2
total cpu time spent up to now is 43.7 secs
total energy = -358.13694788 Ry
Harris-Foulkes estimate = -358.13737307 Ry
estimated scf accuracy < 0.00255274 Ry
iteration # 6 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.80E-06, avg # of iterations = 3.1
total cpu time spent up to now is 50.5 secs
total energy = -358.13722618 Ry
Harris-Foulkes estimate = -358.13723138 Ry
estimated scf accuracy < 0.00035026 Ry
iteration # 7 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.96E-07, avg # of iterations = 2.0
total cpu time spent up to now is 56.6 secs
total energy = -358.13727105 Ry
Harris-Foulkes estimate = -358.13727330 Ry
estimated scf accuracy < 0.00001455 Ry
iteration # 8 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.31E-08, avg # of iterations = 3.7
total cpu time spent up to now is 64.9 secs
total energy = -358.13727544 Ry
Harris-Foulkes estimate = -358.13727564 Ry
estimated scf accuracy < 0.00000121 Ry
iteration # 9 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.76E-09, avg # of iterations = 2.4
total cpu time spent up to now is 70.9 secs
total energy = -358.13727565 Ry
Harris-Foulkes estimate = -358.13727567 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 10 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.76E-11, avg # of iterations = 3.6
total cpu time spent up to now is 78.9 secs
total energy = -358.13727567 Ry
Harris-Foulkes estimate = -358.13727567 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.16E-11, avg # of iterations = 2.0
total cpu time spent up to now is 84.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6863 PWs) bands (ev):
-45.3491 -45.3491 -45.3453 -45.3453 -17.4149 -17.4149 -17.3936 -17.3936
-17.2461 -17.2461 -17.2250 -17.2250 -17.2245 -17.2245 -17.2028 -17.2028
-4.8483 -4.8483 -3.7442 -3.7442 2.1388 2.1388 3.4856 3.4856
4.1421 4.1421 4.2043 4.2043 4.9409 4.9409 5.0624 5.0624
5.1429 5.1429 6.2937 6.2937 6.5026 6.5026 7.2496 7.2496
7.3096 7.3096 7.3815 7.3815 7.8540 7.8540 8.1049 8.1049
8.5800 8.5800 9.5346 9.5346
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 0.0008 0.0008
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 0.1403 ( 6883 PWs) bands (ev):
-45.3491 -45.3491 -45.3453 -45.3453 -17.4148 -17.4148 -17.3938 -17.3938
-17.2461 -17.2461 -17.2249 -17.2249 -17.2246 -17.2246 -17.2031 -17.2031
-4.8042 -4.8042 -3.8137 -3.8137 2.3529 2.3529 3.3127 3.3127
4.1292 4.1292 4.1925 4.1925 4.9645 4.9645 5.0843 5.0843
5.1445 5.1445 6.3628 6.3628 6.5158 6.5158 7.2507 7.2507
7.2727 7.2727 7.3279 7.3279 7.3929 7.3929 7.8576 7.8576
9.3816 9.3816 9.4857 9.4857
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 0.0008 0.0008
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 0.0000-0.2805 ( 6898 PWs) bands (ev):
-45.3491 -45.3491 -45.3453 -45.3453 -17.4148 -17.4148 -17.3939 -17.3939
-17.2462 -17.2462 -17.2247 -17.2247 -17.2246 -17.2246 -17.2034 -17.2034
-4.7537 -4.7537 -3.8889 -3.8889 2.8382 2.8382 2.8645 2.8645
4.1170 4.1170 4.1812 4.1812 4.9875 4.9875 5.1045 5.1045
5.1475 5.1475 6.5293 6.5293 6.5347 6.5347 6.7758 6.7758
7.2516 7.2516 7.3366 7.3366 7.4055 7.4055 7.8573 7.8573
9.2681 9.2681 9.3544 9.3544
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
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 = 0.0000 0.1429-0.0000 ( 6857 PWs) bands (ev):
-45.3488 -45.3488 -45.3454 -45.3454 -17.4148 -17.4148 -17.3956 -17.3956
-17.2467 -17.2467 -17.2296 -17.2296 -17.2210 -17.2210 -17.2033 -17.2033
-4.7280 -4.7280 -3.7063 -3.7063 2.3014 2.3014 3.4830 3.4830
3.8777 3.8777 4.2132 4.2132 4.5507 4.5507 4.9645 4.9645
5.2328 5.2328 6.3341 6.3341 6.5239 6.5239 6.9454 6.9454
7.1429 7.1429 7.2051 7.2051 7.9785 7.9785 8.1908 8.1908
8.2872 8.2872 9.5334 9.5334
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
0.6748 0.6748 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429 0.1403 ( 6867 PWs) bands (ev):
-45.3488 -45.3488 -45.3454 -45.3454 -17.4148 -17.4148 -17.3958 -17.3958
-17.2467 -17.2467 -17.2297 -17.2297 -17.2209 -17.2209 -17.2035 -17.2035
-4.6862 -4.6862 -3.7686 -3.7686 2.4744 2.4744 3.3023 3.3023
3.9035 3.9035 4.2026 4.2026 4.5951 4.5951 4.9846 4.9846
5.2327 5.2327 6.3570 6.3570 6.5636 6.5636 6.9016 6.9016
7.1430 7.1430 7.2069 7.2069 7.5271 7.5271 7.9992 7.9992
8.7566 8.7566 9.4168 9.4168
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
0.6738 0.6738 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1429-0.2805 ( 6874 PWs) bands (ev):
-45.3488 -45.3488 -45.3454 -45.3454 -17.4147 -17.4147 -17.3958 -17.3958
-17.2468 -17.2468 -17.2296 -17.2296 -17.2207 -17.2207 -17.2038 -17.2038
-4.6384 -4.6384 -3.8365 -3.8365 2.8688 2.8688 2.9048 2.9048
3.9264 3.9264 4.1925 4.1925 4.6372 4.6372 5.0044 5.0044
5.2325 5.2325 6.3855 6.3855 6.6991 6.6991 6.7340 6.7340
7.1407 7.1407 7.2054 7.2054 7.2993 7.2993 8.0154 8.0154
8.6423 8.6423 9.3030 9.3030
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
0.7098 0.7098 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857-0.0000 ( 6858 PWs) bands (ev):
-45.3482 -45.3482 -45.3458 -45.3458 -17.4141 -17.4141 -17.4010 -17.4010
-17.2475 -17.2475 -17.2361 -17.2361 -17.2170 -17.2170 -17.2050 -17.2050
-4.4054 -4.4054 -3.6487 -3.6487 2.6974 2.6974 3.0743 3.0743
3.3005 3.3005 4.1707 4.1707 4.3184 4.3184 4.8339 4.8339
5.4995 5.4995 6.3084 6.3084 6.4333 6.4333 6.7351 6.7351
6.8287 6.8287 6.8835 6.8835 7.6747 7.6747 8.0821 8.0821
8.2807 8.2807 9.3864 9.3864
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857 0.1403 ( 6863 PWs) bands (ev):
-45.3482 -45.3482 -45.3458 -45.3458 -17.4141 -17.4141 -17.4010 -17.4010
-17.2476 -17.2476 -17.2361 -17.2361 -17.2169 -17.2169 -17.2051 -17.2051
-4.3715 -4.3715 -3.6898 -3.6898 2.6243 2.6243 2.9394 2.9394
3.5511 3.5511 4.2021 4.2021 4.3113 4.3113 4.8455 4.8455
5.4986 5.4986 6.2322 6.2322 6.5001 6.5001 6.7299 6.7299
6.8301 6.8301 6.8810 6.8810 7.5635 7.5635 8.3051 8.3051
8.4017 8.4017 9.3167 9.3168
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2857-0.2805 ( 6858 PWs) bands (ev):
-45.3482 -45.3482 -45.3458 -45.3458 -17.4140 -17.4140 -17.4011 -17.4011
-17.2476 -17.2476 -17.2361 -17.2361 -17.2166 -17.2166 -17.2053 -17.2053
-4.3330 -4.3330 -3.7356 -3.7356 2.6453 2.6453 2.7560 2.7560
3.7949 3.7949 4.2010 4.2010 4.3035 4.3035 4.8569 4.8569
5.4978 5.4978 6.1861 6.1861 6.5255 6.5255 6.7260 6.7260
6.8312 6.8312 6.8794 6.8794 7.6971 7.6971 8.1712 8.1712
8.3419 8.3419 9.2424 9.2424
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286-0.0000 ( 6870 PWs) bands (ev):
-45.3473 -45.3473 -45.3465 -45.3465 -17.4118 -17.4118 -17.4072 -17.4072
-17.2465 -17.2465 -17.2424 -17.2424 -17.2124 -17.2124 -17.2081 -17.2081
-4.0044 -4.0044 -3.7164 -3.7164 2.5384 2.5384 2.5585 2.5585
3.5560 3.5560 4.0539 4.0539 4.4735 4.4735 4.6571 4.6571
5.9007 5.9007 6.2144 6.2144 6.3652 6.3652 6.4312 6.4312
6.5564 6.5564 6.5971 6.5971 7.4904 7.4904 7.6588 7.6588
8.6767 8.6767 9.0860 9.0860
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286 0.1403 ( 6873 PWs) bands (ev):
-45.3473 -45.3473 -45.3465 -45.3465 -17.4119 -17.4119 -17.4072 -17.4072
-17.2465 -17.2465 -17.2424 -17.2424 -17.2123 -17.2123 -17.2081 -17.2081
-3.9872 -3.9872 -3.7269 -3.7269 2.3672 2.3672 2.4372 2.4372
3.8330 3.8330 4.1666 4.1666 4.4711 4.4711 4.6607 4.6607
5.8998 5.8998 6.1964 6.1964 6.3463 6.3463 6.4130 6.4130
6.5395 6.5395 6.5727 6.5727 7.6697 7.6697 8.0004 8.0004
8.7007 8.7007 9.0744 9.0744
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4286-0.2805 ( 6872 PWs) bands (ev):
-45.3473 -45.3473 -45.3465 -45.3465 -17.4119 -17.4119 -17.4072 -17.4072
-17.2466 -17.2466 -17.2425 -17.2425 -17.2122 -17.2122 -17.2081 -17.2081
-3.9682 -3.9682 -3.7393 -3.7393 2.2584 2.2584 2.3143 2.3143
4.1046 4.1046 4.2272 4.2272 4.4688 4.4688 4.6643 4.6643
5.8988 5.8988 6.1775 6.1775 6.3184 6.3184 6.4006 6.4006
6.5245 6.5245 6.5558 6.5558 8.1650 8.1650 8.2531 8.2531
8.7275 8.7275 9.0590 9.0590
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429-0.0000 ( 6864 PWs) bands (ev):
-45.3486 -45.3486 -45.3455 -45.3455 -17.4148 -17.4148 -17.3975 -17.3975
-17.2474 -17.2474 -17.2318 -17.2318 -17.2200 -17.2200 -17.2038 -17.2038
-4.6114 -4.6114 -3.6666 -3.6666 2.4583 2.4583 3.5429 3.5429
3.6857 3.6857 4.2159 4.2159 4.2225 4.2225 4.8687 4.8687
5.2925 5.2925 6.3611 6.3611 6.5590 6.5590 6.6089 6.6089
7.0233 7.0233 7.0970 7.0970 7.9751 7.9751 8.1285 8.1285
8.3612 8.3612 8.7021 8.7021
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
0.9999 0.9999 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429 0.1403 ( 6873 PWs) bands (ev):
-45.3486 -45.3486 -45.3455 -45.3455 -17.4147 -17.4147 -17.3977 -17.3977
-17.2474 -17.2474 -17.2318 -17.2318 -17.2198 -17.2198 -17.2041 -17.2041
-4.5718 -4.5718 -3.7226 -3.7226 2.5964 2.5964 3.3174 3.3174
3.7874 3.7874 4.1818 4.1818 4.2692 4.2692 4.9068 4.9068
5.2916 5.2916 6.3897 6.3897 6.5594 6.5594 6.6399 6.6399
7.0235 7.0235 7.0957 7.0957 7.5932 7.5932 8.0032 8.0032
8.4972 8.4972 8.9108 8.9108
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
0.9999 0.9999 0.9852 0.9852 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.1429-0.2805 ( 6870 PWs) bands (ev):
-45.3486 -45.3486 -45.3455 -45.3455 -17.4146 -17.4146 -17.3977 -17.3977
-17.2474 -17.2474 -17.2318 -17.2318 -17.2196 -17.2196 -17.2043 -17.2043
-4.5266 -4.5266 -3.7840 -3.7840 2.9265 2.9265 2.9491 2.9491
3.8400 3.8400 4.1691 4.1691 4.2947 4.2947 4.9426 4.9426
5.2906 5.2906 6.4344 6.4344 6.5615 6.5615 6.6749 6.6749
7.0238 7.0238 7.0931 7.0931 7.3468 7.3468 8.0338 8.0338
8.3085 8.3085 9.0040 9.0040
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
0.9999 0.9999 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857-0.0000 ( 6860 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4024 -17.4024
-17.2482 -17.2482 -17.2369 -17.2369 -17.2172 -17.2172 -17.2055 -17.2055
-4.3001 -4.3001 -3.6016 -3.6016 2.7944 2.7944 3.1578 3.1578
3.2774 3.2774 3.9891 3.9891 4.2888 4.2888 4.7595 4.7595
5.4994 5.4994 6.1546 6.1546 6.4048 6.4048 6.5301 6.5301
6.8329 6.8329 6.8842 6.8842 7.7059 7.7059 7.9597 7.9597
8.2066 8.2066 8.4988 8.4988
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857 0.1403 ( 6857 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4024 -17.4024
-17.2482 -17.2482 -17.2369 -17.2369 -17.2170 -17.2170 -17.2055 -17.2055
-4.2682 -4.2682 -3.6390 -3.6390 2.7338 2.7338 2.9747 2.9747
3.5621 3.5621 3.9830 3.9830 4.2626 4.2626 4.8018 4.8018
5.4964 5.4964 6.1385 6.1385 6.4481 6.4481 6.5376 6.5376
6.8320 6.8320 6.8792 6.8792 7.5939 7.5939 7.9933 7.9933
8.2683 8.2683 8.6355 8.6355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2857-0.2805 ( 6862 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4025 -17.4025
-17.2483 -17.2483 -17.2370 -17.2370 -17.2169 -17.2169 -17.2057 -17.2057
-4.2320 -4.2320 -3.6807 -3.6807 2.7643 2.7643 2.7948 2.7948
3.8378 3.8378 3.9010 3.9010 4.2279 4.2279 4.8427 4.8427
5.4935 5.4935 6.1362 6.1362 6.4785 6.4785 6.5415 6.5415
6.8297 6.8297 6.8730 6.8730 7.7101 7.7101 7.8583 7.8583
8.1472 8.1472 8.9087 8.9087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286-0.0000 ( 6867 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4122 -17.4122 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2137 -17.2137 -17.2080 -17.2080
-3.9182 -3.9182 -3.6528 -3.6528 2.5599 2.5599 2.5842 2.5842
3.6730 3.6730 4.0795 4.0795 4.3975 4.3975 4.5642 4.5642
5.7938 5.7938 5.9427 5.9427 6.3619 6.3619 6.4000 6.4000
6.6169 6.6169 6.6819 6.6819 7.4914 7.4914 7.5889 7.5889
8.2662 8.2662 8.4215 8.4215
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286 0.1403 ( 6857 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4121 -17.4121 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2135 -17.2135 -17.2080 -17.2080
-3.9023 -3.9023 -3.6626 -3.6626 2.4442 2.4442 2.4809 2.4809
3.8582 3.8582 4.1123 4.1123 4.3970 4.3970 4.6174 4.6174
5.7925 5.7925 5.9600 5.9600 6.3299 6.3299 6.3771 6.3771
6.6177 6.6177 6.6780 6.6780 7.5866 7.5866 7.7765 7.7765
8.3917 8.3917 8.4569 8.4569
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4286-0.2805 ( 6846 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4121 -17.4121 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2134 -17.2134 -17.2079 -17.2079
-3.8847 -3.8847 -3.6742 -3.6742 2.3631 2.3631 2.3774 2.3774
4.0303 4.0303 4.1278 4.1278 4.3894 4.3894 4.6717 4.6717
5.7924 5.7924 5.9817 5.9817 6.3038 6.3038 6.3440 6.3440
6.6186 6.6186 6.6767 6.6767 7.7656 7.7656 7.8913 7.8913
8.4459 8.4459 8.7588 8.7588
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857-0.0000 ( 6866 PWs) bands (ev):
-45.3475 -45.3475 -45.3461 -45.3461 -17.4140 -17.4140 -17.4059 -17.4059
-17.2492 -17.2492 -17.2397 -17.2397 -17.2167 -17.2167 -17.2070 -17.2070
-4.0241 -4.0241 -3.5099 -3.5099 2.7318 2.7318 3.0381 3.0381
3.4794 3.4794 3.7861 3.7861 4.2729 4.2729 4.7361 4.7361
5.5506 5.5506 5.8551 5.8551 6.1759 6.1759 6.3003 6.3003
6.7685 6.7685 6.9104 6.9104 7.6887 7.6887 7.8220 7.8220
7.8533 7.8533 8.0144 8.0144
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857 0.1403 ( 6863 PWs) bands (ev):
-45.3475 -45.3475 -45.3461 -45.3461 -17.4140 -17.4140 -17.4060 -17.4060
-17.2493 -17.2493 -17.2397 -17.2397 -17.2166 -17.2166 -17.2070 -17.2070
-3.9989 -3.9989 -3.5357 -3.5357 2.6884 2.6884 3.0758 3.0758
3.3131 3.3131 3.9653 3.9653 4.2083 4.2083 4.7840 4.7840
5.5403 5.5403 5.8841 5.8841 6.1948 6.1948 6.3145 6.3145
6.7685 6.7685 6.9103 6.9103 7.5173 7.5173 7.7001 7.7001
8.0760 8.0760 8.2462 8.2462
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.2857-0.2805 ( 6854 PWs) bands (ev):
-45.3475 -45.3475 -45.3460 -45.3460 -17.4139 -17.4139 -17.4060 -17.4060
-17.2493 -17.2493 -17.2398 -17.2398 -17.2165 -17.2165 -17.2070 -17.2070
-3.9705 -3.9705 -3.5647 -3.5647 2.6463 2.6463 3.1151 3.1151
3.2232 3.2232 4.0606 4.0606 4.1406 4.1406 4.8338 4.8338
5.5325 5.5325 5.9234 5.9234 6.2141 6.2141 6.3182 6.3182
6.7685 6.7685 6.9102 6.9102 7.3953 7.3953 7.7291 7.7291
8.1147 8.1147 8.6392 8.6392
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286-0.0000 ( 6864 PWs) bands (ev):
-45.3470 -45.3470 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2492 -17.2492 -17.2431 -17.2431 -17.2149 -17.2149 -17.2090 -17.2090
-3.7016 -3.7016 -3.5070 -3.5070 2.4715 2.4715 2.5518 2.5518
3.9890 3.9890 4.0830 4.0830 4.2949 4.2949 4.6097 4.6097
5.6377 5.6377 5.6693 5.6693 6.0339 6.0339 6.1219 6.1219
6.6992 6.6992 6.8662 6.8662 7.3429 7.3429 7.3642 7.3642
7.9423 7.9423 8.0224 8.0224
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286 0.1403 ( 6851 PWs) bands (ev):
-45.3469 -45.3469 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2492 -17.2492 -17.2431 -17.2431 -17.2148 -17.2148 -17.2090 -17.2090
-3.6897 -3.6897 -3.5143 -3.5143 2.4484 2.4484 2.5477 2.5477
3.7807 3.7807 4.1020 4.1020 4.3759 4.3759 4.6851 4.6851
5.6312 5.6312 5.7024 5.7024 6.0479 6.0479 6.1231 6.1231
6.7010 6.7010 6.8591 6.8591 7.2772 7.2772 7.3886 7.3886
8.1060 8.1060 8.1694 8.1694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857 0.4286-0.2805 ( 6868 PWs) bands (ev):
-45.3470 -45.3470 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2493 -17.2493 -17.2431 -17.2431 -17.2148 -17.2148 -17.2090 -17.2090
-3.6764 -3.6764 -3.5228 -3.5228 2.4246 2.4246 2.5421 2.5421
3.6916 3.6916 4.0312 4.0312 4.4418 4.4418 4.7414 4.7414
5.6336 5.6336 5.7339 5.7339 6.0626 6.0626 6.1213 6.1213
6.7024 6.7024 6.8545 6.8545 7.2292 7.2292 7.4031 7.4031
8.2164 8.2164 8.4081 8.4081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286-0.0000 ( 6878 PWs) bands (ev):
-45.3467 -45.3467 -45.3465 -45.3465 -17.4132 -17.4132 -17.4122 -17.4122
-17.2490 -17.2490 -17.2456 -17.2456 -17.2142 -17.2142 -17.2111 -17.2111
-3.4799 -3.4799 -3.4065 -3.4065 2.2957 2.2957 2.3329 2.3329
4.1618 4.1618 4.2621 4.2621 4.5302 4.5302 4.7719 4.7719
5.5307 5.5307 5.5636 5.5636 5.7410 5.7410 5.8253 5.8253
6.7066 6.7066 6.9331 6.9331 6.9700 6.9700 7.0902 7.0902
7.9348 7.9348 7.9661 7.9661
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901
0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286 0.1403 ( 6852 PWs) bands (ev):
-45.3467 -45.3467 -45.3465 -45.3465 -17.4132 -17.4132 -17.4121 -17.4121
-17.2489 -17.2489 -17.2456 -17.2456 -17.2141 -17.2141 -17.2110 -17.2110
-3.4745 -3.4745 -3.4084 -3.4084 2.3198 2.3198 2.3712 2.3712
3.9663 3.9663 4.1484 4.1484 4.5941 4.5941 4.7510 4.7510
5.5447 5.5447 5.5898 5.5898 5.7789 5.7789 5.8486 5.8486
6.6800 6.6800 6.8966 6.8966 6.9695 6.9695 7.0467 7.0467
8.0462 8.0462 8.0724 8.0724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996
0.0000 0.0000 0.0000 0.0000
k = 0.4286 0.4286-0.2805 ( 6864 PWs) bands (ev):
-45.3467 -45.3467 -45.3465 -45.3465 -17.4131 -17.4131 -17.4122 -17.4122
-17.2489 -17.2489 -17.2456 -17.2456 -17.2142 -17.2142 -17.2111 -17.2111
-3.4685 -3.4685 -3.4108 -3.4108 2.3457 2.3457 2.4131 2.4131
3.8228 3.8228 4.0379 4.0379 4.5910 4.5910 4.7433 4.7433
5.5654 5.5654 5.6108 5.6108 5.8125 5.8125 5.8705 5.8705
6.6528 6.6528 6.8631 6.8631 6.9693 6.9693 7.0175 7.0175
8.1160 8.1160 8.1801 8.1801
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.1429 0.1403 ( 6867 PWs) bands (ev):
-45.3488 -45.3488 -45.3454 -45.3454 -17.4148 -17.4148 -17.3958 -17.3958
-17.2467 -17.2467 -17.2297 -17.2297 -17.2209 -17.2209 -17.2035 -17.2035
-4.6862 -4.6862 -3.7686 -3.7686 2.4744 2.4744 3.3023 3.3023
3.9035 3.9035 4.2026 4.2026 4.5951 4.5951 4.9846 4.9846
5.2327 5.2327 6.3570 6.3570 6.5636 6.5636 6.9016 6.9016
7.1430 7.1430 7.2069 7.2069 7.5271 7.5271 7.9992 7.9992
8.7566 8.7566 9.4168 9.4168
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
0.6738 0.6738 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.2857 0.1403 ( 6863 PWs) bands (ev):
-45.3482 -45.3482 -45.3458 -45.3458 -17.4141 -17.4141 -17.4010 -17.4010
-17.2476 -17.2476 -17.2361 -17.2361 -17.2169 -17.2169 -17.2051 -17.2051
-4.3715 -4.3715 -3.6898 -3.6898 2.6243 2.6243 2.9394 2.9394
3.5511 3.5511 4.2021 4.2021 4.3113 4.3113 4.8455 4.8455
5.4986 5.4986 6.2322 6.2322 6.5001 6.5001 6.7299 6.7299
6.8301 6.8301 6.8810 6.8810 7.5635 7.5635 8.3051 8.3051
8.4017 8.4017 9.3167 9.3168
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.4286 0.1403 ( 6873 PWs) bands (ev):
-45.3473 -45.3473 -45.3465 -45.3465 -17.4119 -17.4119 -17.4072 -17.4072
-17.2465 -17.2465 -17.2424 -17.2424 -17.2123 -17.2123 -17.2081 -17.2081
-3.9872 -3.9872 -3.7269 -3.7269 2.3672 2.3672 2.4372 2.4372
3.8330 3.8330 4.1666 4.1666 4.4711 4.4711 4.6607 4.6607
5.8998 5.8998 6.1964 6.1964 6.3463 6.3463 6.4130 6.4130
6.5395 6.5395 6.5727 6.5727 7.6697 7.6697 8.0004 8.0004
8.7007 8.7007 9.0744 9.0744
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1429-0.0000 ( 6864 PWs) bands (ev):
-45.3486 -45.3486 -45.3455 -45.3455 -17.4148 -17.4148 -17.3975 -17.3975
-17.2474 -17.2474 -17.2318 -17.2318 -17.2200 -17.2200 -17.2038 -17.2038
-4.6114 -4.6114 -3.6666 -3.6666 2.4583 2.4583 3.5429 3.5429
3.6857 3.6857 4.2159 4.2159 4.2225 4.2225 4.8687 4.8687
5.2925 5.2925 6.3611 6.3611 6.5590 6.5590 6.6089 6.6089
7.0233 7.0233 7.0970 7.0970 7.9751 7.9751 8.1285 8.1285
8.3612 8.3612 8.7021 8.7021
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
0.9999 0.9999 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1429 0.1403 ( 6873 PWs) bands (ev):
-45.3486 -45.3486 -45.3455 -45.3455 -17.4147 -17.4147 -17.3977 -17.3977
-17.2474 -17.2474 -17.2318 -17.2318 -17.2198 -17.2198 -17.2041 -17.2041
-4.5718 -4.5718 -3.7226 -3.7226 2.5964 2.5964 3.3174 3.3174
3.7874 3.7874 4.1818 4.1818 4.2692 4.2692 4.9068 4.9068
5.2916 5.2916 6.3897 6.3897 6.5594 6.5594 6.6399 6.6399
7.0235 7.0235 7.0957 7.0957 7.5932 7.5932 8.0032 8.0032
8.4972 8.4972 8.9108 8.9108
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
0.9999 0.9999 0.9852 0.9852 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1429 0.1429 0.1403 ( 6873 PWs) bands (ev):
-45.3486 -45.3486 -45.3455 -45.3455 -17.4147 -17.4147 -17.3977 -17.3977
-17.2474 -17.2474 -17.2318 -17.2318 -17.2198 -17.2198 -17.2041 -17.2041
-4.5718 -4.5718 -3.7226 -3.7226 2.5964 2.5964 3.3174 3.3174
3.7874 3.7874 4.1818 4.1818 4.2692 4.2692 4.9068 4.9068
5.2916 5.2916 6.3897 6.3897 6.5594 6.5594 6.6399 6.6399
7.0235 7.0235 7.0957 7.0957 7.5932 7.5932 8.0032 8.0032
8.4972 8.4972 8.9108 8.9108
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
0.9999 0.9999 0.9852 0.9852 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.1429-0.2805 ( 6870 PWs) bands (ev):
-45.3486 -45.3486 -45.3455 -45.3455 -17.4146 -17.4146 -17.3977 -17.3977
-17.2474 -17.2474 -17.2318 -17.2318 -17.2196 -17.2196 -17.2043 -17.2043
-4.5266 -4.5266 -3.7840 -3.7840 2.9265 2.9265 2.9491 2.9491
3.8400 3.8400 4.1691 4.1691 4.2947 4.2947 4.9426 4.9426
5.2906 5.2906 6.4344 6.4344 6.5615 6.5615 6.6749 6.6749
7.0238 7.0238 7.0931 7.0931 7.3468 7.3468 8.0338 8.0338
8.3085 8.3085 9.0040 9.0040
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
0.9999 0.9999 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.1429-0.0000 ( 6860 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4024 -17.4024
-17.2482 -17.2482 -17.2369 -17.2369 -17.2172 -17.2172 -17.2055 -17.2055
-4.3001 -4.3001 -3.6016 -3.6016 2.7944 2.7944 3.1578 3.1578
3.2774 3.2774 3.9891 3.9891 4.2888 4.2888 4.7595 4.7595
5.4994 5.4994 6.1546 6.1546 6.4048 6.4048 6.5301 6.5301
6.8329 6.8329 6.8842 6.8842 7.7059 7.7059 7.9597 7.9597
8.2066 8.2066 8.4988 8.4988
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1429-0.2857 0.1403 ( 6857 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4024 -17.4024
-17.2482 -17.2482 -17.2369 -17.2369 -17.2170 -17.2170 -17.2055 -17.2055
-4.2682 -4.2682 -3.6390 -3.6390 2.7338 2.7338 2.9747 2.9747
3.5621 3.5621 3.9830 3.9830 4.2626 4.2626 4.8018 4.8018
5.4964 5.4964 6.1385 6.1385 6.4481 6.4481 6.5376 6.5376
6.8320 6.8320 6.8792 6.8792 7.5939 7.5939 7.9933 7.9933
8.2683 8.2683 8.6355 8.6355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.1429 0.1403 ( 6857 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4024 -17.4024
-17.2482 -17.2482 -17.2369 -17.2369 -17.2170 -17.2170 -17.2055 -17.2055
-4.2682 -4.2682 -3.6390 -3.6390 2.7338 2.7338 2.9747 2.9747
3.5621 3.5621 3.9830 3.9830 4.2626 4.2626 4.8018 4.8018
5.4964 5.4964 6.1385 6.1385 6.4481 6.4481 6.5376 6.5376
6.8320 6.8320 6.8792 6.8792 7.5939 7.5939 7.9933 7.9933
8.2683 8.2683 8.6355 8.6355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.2857 0.1429 0.1403 ( 6857 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4024 -17.4024
-17.2482 -17.2482 -17.2369 -17.2369 -17.2170 -17.2170 -17.2055 -17.2055
-4.2682 -4.2682 -3.6390 -3.6390 2.7338 2.7338 2.9747 2.9747
3.5621 3.5621 3.9830 3.9830 4.2626 4.2626 4.8018 4.8018
5.4964 5.4964 6.1385 6.1385 6.4481 6.4481 6.5376 6.5376
6.8320 6.8320 6.8792 6.8792 7.5939 7.5939 7.9933 7.9933
8.2683 8.2683 8.6355 8.6355
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.1429-0.2805 ( 6862 PWs) bands (ev):
-45.3480 -45.3480 -45.3459 -45.3459 -17.4141 -17.4141 -17.4025 -17.4025
-17.2483 -17.2483 -17.2370 -17.2370 -17.2169 -17.2169 -17.2057 -17.2057
-4.2320 -4.2320 -3.6807 -3.6807 2.7643 2.7643 2.7948 2.7948
3.8378 3.8378 3.9010 3.9010 4.2279 4.2279 4.8427 4.8427
5.4935 5.4935 6.1362 6.1362 6.4785 6.4785 6.5415 6.5415
6.8297 6.8297 6.8730 6.8730 7.7101 7.7101 7.8583 7.8583
8.1472 8.1472 8.9087 8.9087
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.1429-0.0000 ( 6867 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4122 -17.4122 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2137 -17.2137 -17.2080 -17.2080
-3.9182 -3.9182 -3.6528 -3.6528 2.5599 2.5599 2.5842 2.5842
3.6730 3.6730 4.0795 4.0795 4.3975 4.3975 4.5642 4.5642
5.7938 5.7938 5.9427 5.9427 6.3619 6.3619 6.4000 6.4000
6.6169 6.6169 6.6819 6.6819 7.4914 7.4914 7.5889 7.5889
8.2662 8.2662 8.4215 8.4215
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.1429-0.4286 0.1403 ( 6857 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4121 -17.4121 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2135 -17.2135 -17.2080 -17.2080
-3.9023 -3.9023 -3.6626 -3.6626 2.4442 2.4442 2.4809 2.4809
3.8582 3.8582 4.1123 4.1123 4.3970 4.3970 4.6174 4.6174
5.7925 5.7925 5.9600 5.9600 6.3299 6.3299 6.3771 6.3771
6.6177 6.6177 6.6780 6.6780 7.5866 7.5866 7.7765 7.7765
8.3917 8.3917 8.4569 8.4569
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.1429 0.1403 ( 6857 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4121 -17.4121 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2135 -17.2135 -17.2080 -17.2080
-3.9023 -3.9023 -3.6626 -3.6626 2.4442 2.4442 2.4809 2.4809
3.8582 3.8582 4.1123 4.1123 4.3970 4.3970 4.6174 4.6174
5.7925 5.7925 5.9600 5.9600 6.3299 6.3299 6.3771 6.3771
6.6177 6.6177 6.6780 6.6780 7.5866 7.5866 7.7765 7.7765
8.3917 8.3917 8.4569 8.4569
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.4286 0.1429 0.1403 ( 6857 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4121 -17.4121 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2135 -17.2135 -17.2080 -17.2080
-3.9023 -3.9023 -3.6626 -3.6626 2.4442 2.4442 2.4809 2.4809
3.8582 3.8582 4.1123 4.1123 4.3970 4.3970 4.6174 4.6174
5.7925 5.7925 5.9600 5.9600 6.3299 6.3299 6.3771 6.3771
6.6177 6.6177 6.6780 6.6780 7.5866 7.5866 7.7765 7.7765
8.3917 8.3917 8.4569 8.4569
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.1429-0.2805 ( 6846 PWs) bands (ev):
-45.3472 -45.3472 -45.3464 -45.3464 -17.4121 -17.4121 -17.4080 -17.4080
-17.2478 -17.2478 -17.2421 -17.2421 -17.2134 -17.2134 -17.2079 -17.2079
-3.8847 -3.8847 -3.6742 -3.6742 2.3631 2.3631 2.3774 2.3774
4.0303 4.0303 4.1278 4.1278 4.3894 4.3894 4.6717 4.6717
5.7924 5.7924 5.9817 5.9817 6.3038 6.3038 6.3440 6.3440
6.6186 6.6186 6.6767 6.6767 7.7656 7.7656 7.8913 7.8913
8.4459 8.4459 8.7588 8.7588
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2857-0.0000 ( 6866 PWs) bands (ev):
-45.3475 -45.3475 -45.3461 -45.3461 -17.4140 -17.4140 -17.4059 -17.4059
-17.2492 -17.2492 -17.2397 -17.2397 -17.2167 -17.2167 -17.2070 -17.2070
-4.0241 -4.0241 -3.5099 -3.5099 2.7318 2.7318 3.0381 3.0381
3.4794 3.4794 3.7861 3.7861 4.2729 4.2729 4.7361 4.7361
5.5506 5.5506 5.8551 5.8551 6.1759 6.1759 6.3003 6.3003
6.7685 6.7685 6.9104 6.9104 7.6887 7.6887 7.8220 7.8220
7.8533 7.8533 8.0144 8.0144
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2857 0.1403 ( 6863 PWs) bands (ev):
-45.3475 -45.3475 -45.3461 -45.3461 -17.4140 -17.4140 -17.4060 -17.4060
-17.2493 -17.2493 -17.2397 -17.2397 -17.2166 -17.2166 -17.2070 -17.2070
-3.9989 -3.9989 -3.5357 -3.5357 2.6884 2.6884 3.0758 3.0758
3.3131 3.3131 3.9653 3.9653 4.2083 4.2083 4.7840 4.7840
5.5403 5.5403 5.8841 5.8841 6.1948 6.1948 6.3145 6.3145
6.7685 6.7685 6.9103 6.9103 7.5173 7.5173 7.7001 7.7001
8.0760 8.0760 8.2462 8.2462
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.2857 0.2857 0.1403 ( 6863 PWs) bands (ev):
-45.3475 -45.3475 -45.3461 -45.3461 -17.4140 -17.4140 -17.4060 -17.4060
-17.2493 -17.2493 -17.2397 -17.2397 -17.2166 -17.2166 -17.2070 -17.2070
-3.9989 -3.9989 -3.5357 -3.5357 2.6884 2.6884 3.0758 3.0758
3.3131 3.3131 3.9653 3.9653 4.2083 4.2083 4.7840 4.7840
5.5403 5.5403 5.8841 5.8841 6.1948 6.1948 6.3145 6.3145
6.7685 6.7685 6.9103 6.9103 7.5173 7.5173 7.7001 7.7001
8.0760 8.0760 8.2462 8.2462
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.2857-0.2805 ( 6854 PWs) bands (ev):
-45.3475 -45.3475 -45.3460 -45.3460 -17.4139 -17.4139 -17.4060 -17.4060
-17.2493 -17.2493 -17.2398 -17.2398 -17.2165 -17.2165 -17.2070 -17.2070
-3.9705 -3.9705 -3.5647 -3.5647 2.6463 2.6463 3.1151 3.1151
3.2232 3.2232 4.0606 4.0606 4.1406 4.1406 4.8338 4.8338
5.5325 5.5325 5.9234 5.9234 6.2141 6.2141 6.3182 6.3182
6.7685 6.7685 6.9102 6.9102 7.3953 7.3953 7.7291 7.7291
8.1147 8.1147 8.6392 8.6392
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2857-0.0000 ( 6864 PWs) bands (ev):
-45.3470 -45.3470 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2492 -17.2492 -17.2431 -17.2431 -17.2149 -17.2149 -17.2090 -17.2090
-3.7016 -3.7016 -3.5070 -3.5070 2.4715 2.4715 2.5518 2.5518
3.9890 3.9890 4.0830 4.0830 4.2949 4.2949 4.6097 4.6097
5.6377 5.6377 5.6693 5.6693 6.0339 6.0339 6.1219 6.1219
6.6992 6.6992 6.8662 6.8662 7.3429 7.3429 7.3642 7.3642
7.9423 7.9423 8.0224 8.0224
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.2857-0.4286 0.1403 ( 6851 PWs) bands (ev):
-45.3469 -45.3469 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2492 -17.2492 -17.2431 -17.2431 -17.2148 -17.2148 -17.2090 -17.2090
-3.6897 -3.6897 -3.5143 -3.5143 2.4484 2.4484 2.5477 2.5477
3.7807 3.7807 4.1020 4.1020 4.3759 4.3759 4.6851 4.6851
5.6312 5.6312 5.7024 5.7024 6.0479 6.0479 6.1231 6.1231
6.7010 6.7010 6.8591 6.8591 7.2772 7.2772 7.3886 7.3886
8.1060 8.1060 8.1694 8.1694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2857 0.1403 ( 6851 PWs) bands (ev):
-45.3469 -45.3469 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2492 -17.2492 -17.2431 -17.2431 -17.2148 -17.2148 -17.2090 -17.2090
-3.6897 -3.6897 -3.5143 -3.5143 2.4484 2.4484 2.5477 2.5477
3.7807 3.7807 4.1020 4.1020 4.3759 4.3759 4.6851 4.6851
5.6312 5.6312 5.7024 5.7024 6.0479 6.0479 6.1231 6.1231
6.7010 6.7010 6.8591 6.8591 7.2772 7.2772 7.3886 7.3886
8.1060 8.1060 8.1694 8.1694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.4286 0.2857 0.1403 ( 6851 PWs) bands (ev):
-45.3469 -45.3469 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2492 -17.2492 -17.2431 -17.2431 -17.2148 -17.2148 -17.2090 -17.2090
-3.6897 -3.6897 -3.5143 -3.5143 2.4484 2.4484 2.5477 2.5477
3.7807 3.7807 4.1020 4.1020 4.3759 4.3759 4.6851 4.6851
5.6312 5.6312 5.7024 5.7024 6.0479 6.0479 6.1231 6.1231
6.7010 6.7010 6.8591 6.8591 7.2772 7.2772 7.3886 7.3886
8.1060 8.1060 8.1694 8.1694
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.2857-0.2805 ( 6868 PWs) bands (ev):
-45.3470 -45.3470 -45.3464 -45.3464 -17.4129 -17.4129 -17.4100 -17.4100
-17.2493 -17.2493 -17.2431 -17.2431 -17.2148 -17.2148 -17.2090 -17.2090
-3.6764 -3.6764 -3.5228 -3.5228 2.4246 2.4246 2.5421 2.5421
3.6916 3.6916 4.0312 4.0312 4.4418 4.4418 4.7414 4.7414
5.6336 5.6336 5.7339 5.7339 6.0626 6.0626 6.1213 6.1213
6.7024 6.7024 6.8545 6.8545 7.2292 7.2292 7.4031 7.4031
8.2164 8.2164 8.4081 8.4081
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4286-0.0000 ( 6878 PWs) bands (ev):
-45.3467 -45.3467 -45.3465 -45.3465 -17.4132 -17.4132 -17.4122 -17.4122
-17.2490 -17.2490 -17.2456 -17.2456 -17.2142 -17.2142 -17.2111 -17.2111
-3.4799 -3.4799 -3.4065 -3.4065 2.2957 2.2957 2.3329 2.3329
4.1618 4.1618 4.2621 4.2621 4.5302 4.5302 4.7719 4.7719
5.5307 5.5307 5.5636 5.5636 5.7410 5.7410 5.8253 5.8253
6.7066 6.7066 6.9331 6.9331 6.9700 6.9700 7.0902 7.0902
7.9348 7.9348 7.9661 7.9661
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4286 0.1403 ( 6852 PWs) bands (ev):
-45.3467 -45.3467 -45.3465 -45.3465 -17.4132 -17.4132 -17.4121 -17.4121
-17.2489 -17.2489 -17.2456 -17.2456 -17.2141 -17.2141 -17.2110 -17.2110
-3.4745 -3.4745 -3.4084 -3.4084 2.3198 2.3198 2.3712 2.3712
3.9663 3.9663 4.1484 4.1484 4.5941 4.5941 4.7510 4.7510
5.5447 5.5447 5.5898 5.5898 5.7789 5.7789 5.8486 5.8486
6.6800 6.6800 6.8966 6.8966 6.9695 6.9695 7.0467 7.0467
8.0462 8.0462 8.0724 8.0724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996
0.0000 0.0000 0.0000 0.0000
k =-0.4286 0.4286 0.1403 ( 6852 PWs) bands (ev):
-45.3467 -45.3467 -45.3465 -45.3465 -17.4132 -17.4132 -17.4121 -17.4121
-17.2489 -17.2489 -17.2456 -17.2456 -17.2141 -17.2141 -17.2110 -17.2110
-3.4745 -3.4745 -3.4084 -3.4084 2.3198 2.3198 2.3712 2.3712
3.9663 3.9663 4.1484 4.1484 4.5941 4.5941 4.7510 4.7510
5.5447 5.5447 5.5898 5.5898 5.7789 5.7789 5.8486 5.8486
6.6800 6.6800 6.8966 6.8966 6.9695 6.9695 7.0467 7.0467
8.0462 8.0462 8.0724 8.0724
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996
0.0000 0.0000 0.0000 0.0000
k = 0.4286-0.4286-0.2805 ( 6864 PWs) bands (ev):
-45.3467 -45.3467 -45.3465 -45.3465 -17.4131 -17.4131 -17.4122 -17.4122
-17.2489 -17.2489 -17.2456 -17.2456 -17.2142 -17.2142 -17.2111 -17.2111
-3.4685 -3.4685 -3.4108 -3.4108 2.3457 2.3457 2.4131 2.4131
3.8228 3.8228 4.0379 4.0379 4.5910 4.5910 4.7433 4.7433
5.5654 5.5654 5.6108 5.6108 5.8125 5.8125 5.8705 5.8705
6.6528 6.6528 6.8631 6.8631 6.9693 6.9693 7.0175 7.0175
8.1160 8.1160 8.1801 8.1801
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 7.1528 ev
! total energy = -358.13727567 Ry
Harris-Foulkes estimate = -358.13727567 Ry
estimated scf accuracy < 3.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -175.36329340 Ry
hartree contribution = 115.98814930 Ry
xc contribution = -114.26166007 Ry
ewald contribution = -184.50033634 Ry
smearing contrib. (-TS) = -0.00013516 Ry
convergence has been achieved in 11 iterations
Writing output data file NaFeAs.save
init_run : 2.61s CPU 2.71s WALL ( 1 calls)
electrons : 78.90s CPU 80.24s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.36s CPU 2.41s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 68.30s CPU 69.45s WALL ( 11 calls)
sum_band : 9.94s CPU 10.09s WALL ( 11 calls)
v_of_rho : 0.06s CPU 0.05s WALL ( 12 calls)
v_h : 0.01s CPU 0.00s WALL ( 12 calls)
v_xc : 0.05s CPU 0.05s WALL ( 12 calls)
newd : 0.57s CPU 0.59s WALL ( 12 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.30s CPU 0.32s WALL ( 1380 calls)
cegterg : 64.68s CPU 65.58s WALL ( 660 calls)
Called by sum_band:
sum_band:bec : 1.58s CPU 1.65s WALL ( 660 calls)
addusdens : 0.39s CPU 0.40s WALL ( 11 calls)
Called by *egterg:
h_psi : 40.20s CPU 41.09s WALL ( 2714 calls)
s_psi : 2.40s CPU 2.26s WALL ( 2714 calls)
g_psi : 0.10s CPU 0.14s WALL ( 1994 calls)
cdiaghg : 14.93s CPU 15.09s WALL ( 2654 calls)
cegterg:over : 2.65s CPU 2.64s WALL ( 1994 calls)
cegterg:upda : 2.64s CPU 2.64s WALL ( 1994 calls)
cegterg:last : 0.83s CPU 0.79s WALL ( 660 calls)
cdiaghg:chol : 0.85s CPU 0.90s WALL ( 2654 calls)
cdiaghg:inve : 0.54s CPU 0.54s WALL ( 2654 calls)
cdiaghg:para : 0.94s CPU 0.90s WALL ( 5308 calls)
Called by h_psi:
h_psi:vloc : 34.87s CPU 35.32s WALL ( 2714 calls)
h_psi:vnl : 5.12s CPU 5.53s WALL ( 2714 calls)
add_vuspsi : 2.40s CPU 2.62s WALL ( 2714 calls)
General routines
calbec : 3.62s CPU 3.81s WALL ( 3374 calls)
fft : 0.15s CPU 0.13s WALL ( 356 calls)
ffts : 0.02s CPU 0.02s WALL ( 92 calls)
fftw : 38.62s CPU 39.08s WALL ( 446124 calls)
interpolate : 0.05s CPU 0.05s WALL ( 92 calls)
Parallel routines
fft_scatter : 15.86s CPU 16.08s WALL ( 446572 calls)
PWSCF : 1m26.86s CPU 1m29.94s WALL
This run was terminated on: 13: 7:32 3Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=