Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 9:35
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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized
file Ni.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 67 39 11 2311 1015 159
Max 68 40 12 2316 1030 162
Sum 2431 1411 409 83285 36821 5757
bravais-lattice index = 14
lattice parameter (alat) = 10.2354 a.u.
unit-cell volume = 845.6019 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 64.00
number of Kohn-Sham states= 76
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.235371 celldm(2)= 1.000000 celldm(3)= 0.877901
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.439433
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.439433 0.898275 0.000000 )
a(3) = ( 0.000000 0.000000 0.877901 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.489197 -0.000000 )
b(2) = ( 0.000000 1.113245 -0.000000 )
b(3) = ( 0.000000 0.000000 1.139080 )
PseudoPot. # 1 for Ba read from file:
/users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3006f3397849ee49953ff32be8e81b23
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1251 points, 11 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 1
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Ni read from file:
/users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1195 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ba 10.00 137.32700 Ba( 1.00)
O 6.00 15.99940 O( 1.00)
Ni 10.00 58.69340 Ni( 1.00)
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4389507 )
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 [0,0,1]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4389507 )
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 [0,0,1]
-C2 -2
180 deg rotation - cart. axis [0,0,1] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [0,0,1]
-s_h -4
inv. 180 deg rotation - cart. axis [0,0,1] E
Cartesian axes
number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2278160), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4556320), wk = 0.0160000
k( 4) = ( 0.0000000 0.2226489 -0.0000000), wk = 0.0160000
k( 5) = ( 0.0000000 0.2226489 0.2278160), wk = 0.0320000
k( 6) = ( 0.0000000 0.2226489 0.4556320), wk = 0.0320000
k( 7) = ( 0.0000000 0.4452978 -0.0000000), wk = 0.0160000
k( 8) = ( 0.0000000 0.4452978 0.2278160), wk = 0.0320000
k( 9) = ( 0.0000000 0.4452978 0.4556320), wk = 0.0320000
k( 10) = ( 0.2000000 0.0978393 -0.0000000), wk = 0.0160000
k( 11) = ( 0.2000000 0.0978393 0.2278160), wk = 0.0320000
k( 12) = ( 0.2000000 0.0978393 0.4556320), wk = 0.0320000
k( 13) = ( 0.2000000 0.3204882 -0.0000000), wk = 0.0160000
k( 14) = ( 0.2000000 0.3204882 0.2278160), wk = 0.0320000
k( 15) = ( 0.2000000 0.3204882 0.4556320), wk = 0.0320000
k( 16) = ( 0.2000000 0.5431371 -0.0000000), wk = 0.0160000
k( 17) = ( 0.2000000 0.5431371 0.2278160), wk = 0.0320000
k( 18) = ( 0.2000000 0.5431371 0.4556320), wk = 0.0320000
k( 19) = ( 0.2000000 -0.3474585 0.0000000), wk = 0.0160000
k( 20) = ( 0.2000000 -0.3474585 0.2278160), wk = 0.0320000
k( 21) = ( 0.2000000 -0.3474585 0.4556320), wk = 0.0320000
k( 22) = ( 0.2000000 -0.1248096 -0.0000000), wk = 0.0160000
k( 23) = ( 0.2000000 -0.1248096 0.2278160), wk = 0.0320000
k( 24) = ( 0.2000000 -0.1248096 0.4556320), wk = 0.0320000
k( 25) = ( 0.4000000 0.1956787 -0.0000000), wk = 0.0160000
k( 26) = ( 0.4000000 0.1956787 0.2278160), wk = 0.0320000
k( 27) = ( 0.4000000 0.1956787 0.4556320), wk = 0.0320000
k( 28) = ( 0.4000000 0.4183276 -0.0000000), wk = 0.0160000
k( 29) = ( 0.4000000 0.4183276 0.2278160), wk = 0.0320000
k( 30) = ( 0.4000000 0.4183276 0.4556320), wk = 0.0320000
k( 31) = ( 0.4000000 0.6409765 -0.0000000), wk = 0.0160000
k( 32) = ( 0.4000000 0.6409765 0.2278160), wk = 0.0320000
k( 33) = ( 0.4000000 0.6409765 0.4556320), wk = 0.0320000
k( 34) = ( 0.4000000 -0.2496192 -0.0000000), wk = 0.0160000
k( 35) = ( 0.4000000 -0.2496192 0.2278160), wk = 0.0320000
k( 36) = ( 0.4000000 -0.2496192 0.4556320), wk = 0.0320000
k( 37) = ( 0.4000000 -0.0269702 -0.0000000), wk = 0.0160000
k( 38) = ( 0.4000000 -0.0269702 0.2278160), wk = 0.0320000
k( 39) = ( 0.4000000 -0.0269702 0.4556320), wk = 0.0320000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000
k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000
k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000
k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000
k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000
k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000
k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000
k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000
k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000
k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000
k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000
k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000
k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000
k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000
k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000
k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000
k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000
k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000
k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000
k( 25) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000
k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000
k( 27) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000
k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000
k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000
k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000
k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000
k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000
k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000
k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000
k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000
k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000
k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000
k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000
k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000
Dense grid: 83285 G-vectors FFT dimensions: ( 60, 60, 54)
Smooth grid: 36821 G-vectors FFT dimensions: ( 45, 45, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.31 Mb ( 268, 76)
NL pseudopotentials 0.40 Mb ( 134, 194)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2313)
G-vector shells 0.01 Mb ( 1183)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.24 Mb ( 268, 304)
Each subspace H/S matrix 0.09 Mb ( 76, 76)
Each <psi_i|beta_j> matrix 0.45 Mb ( 194, 2, 76)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 63.96542, renormalised to 64.00000
Starting wfc are 88 randomized atomic wfcs
total cpu time spent up to now is 5.3 secs
per-process dynamical memory: 59.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.2
total cpu time spent up to now is 13.9 secs
total energy = -455.54479093 Ry
Harris-Foulkes estimate = -457.00543036 Ry
estimated scf accuracy < 1.96115365 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.06E-03, avg # of iterations = 4.7
total cpu time spent up to now is 25.0 secs
total energy = -454.86464849 Ry
Harris-Foulkes estimate = -458.51736473 Ry
estimated scf accuracy < 11.18672817 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.06E-03, avg # of iterations = 3.4
total cpu time spent up to now is 34.8 secs
total energy = -456.23399602 Ry
Harris-Foulkes estimate = -457.19589795 Ry
estimated scf accuracy < 4.80934893 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.06E-03, avg # of iterations = 2.0
total cpu time spent up to now is 41.3 secs
total energy = -456.75160817 Ry
Harris-Foulkes estimate = -456.75803693 Ry
estimated scf accuracy < 0.03371574 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-05, avg # of iterations = 5.3
total cpu time spent up to now is 53.4 secs
total energy = -456.76582731 Ry
Harris-Foulkes estimate = -456.77148999 Ry
estimated scf accuracy < 0.01962311 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 59.0 secs
total energy = -456.76616174 Ry
Harris-Foulkes estimate = -456.76716697 Ry
estimated scf accuracy < 0.00335482 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.24E-06, avg # of iterations = 4.3
total cpu time spent up to now is 69.1 secs
total energy = -456.76746996 Ry
Harris-Foulkes estimate = -456.76759652 Ry
estimated scf accuracy < 0.00053783 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.40E-07, avg # of iterations = 1.1
total cpu time spent up to now is 74.7 secs
total energy = -456.76743990 Ry
Harris-Foulkes estimate = -456.76750438 Ry
estimated scf accuracy < 0.00020680 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.23E-07, avg # of iterations = 3.0
total cpu time spent up to now is 82.6 secs
total energy = -456.76748965 Ry
Harris-Foulkes estimate = -456.76749058 Ry
estimated scf accuracy < 0.00001086 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.7
total cpu time spent up to now is 89.5 secs
total energy = -456.76749092 Ry
Harris-Foulkes estimate = -456.76749133 Ry
estimated scf accuracy < 0.00000261 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-09, avg # of iterations = 2.9
total cpu time spent up to now is 96.8 secs
total energy = -456.76749138 Ry
Harris-Foulkes estimate = -456.76749143 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.25E-10, avg # of iterations = 3.1
total cpu time spent up to now is 105.9 secs
total energy = -456.76749148 Ry
Harris-Foulkes estimate = -456.76749149 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.70E-11, avg # of iterations = 3.6
total cpu time spent up to now is 113.5 secs
total energy = -456.76749149 Ry
Harris-Foulkes estimate = -456.76749149 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 14 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.99E-11, avg # of iterations = 2.8
total cpu time spent up to now is 120.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4591 PWs) bands (ev):
-16.9795 -16.9795 -16.7058 -16.7058 -8.6252 -8.6252 -8.2467 -8.2467
-8.0469 -8.0469 -7.8345 -7.8345 -3.8980 -3.8980 -3.3089 -3.3089
-2.1995 -2.1995 -2.0028 -2.0028 -1.3808 -1.3808 -1.2321 -1.2321
3.7510 3.7510 4.8546 4.8546 5.1613 5.1613 5.1703 5.1703
5.3572 5.3572 5.5174 5.5174 6.1526 6.1526 6.6929 6.6929
6.9216 6.9216 6.9880 6.9880 7.1702 7.1702 7.3258 7.3258
7.6074 7.6074 7.6776 7.6776 8.1768 8.1768 8.5644 8.5644
8.8414 8.8414 8.9475 8.9475 9.1111 9.1111 9.8938 9.8938
9.9188 9.9188 10.8636 10.8636 10.9146 10.9146 11.8204 11.8204
13.1152 13.1152 15.0665 15.0665
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7678 0.7678
0.3457 0.3457 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 0.2278 ( 4592 PWs) bands (ev):
-16.9489 -16.9489 -16.7270 -16.7270 -8.6066 -8.6066 -8.1987 -8.1987
-8.1525 -8.1525 -7.8627 -7.8627 -3.8373 -3.8373 -3.3739 -3.3739
-2.1106 -2.1106 -1.9545 -1.9545 -1.4617 -1.4617 -1.3138 -1.3138
3.9854 3.9854 4.5362 4.5362 5.0677 5.0677 5.4868 5.4868
5.5779 5.5779 5.7108 5.7108 6.1057 6.1057 6.4565 6.4565
6.7013 6.7013 7.1016 7.1016 7.1555 7.1555 7.2111 7.2111
7.6256 7.6256 7.9645 7.9645 8.2800 8.2800 8.6560 8.6560
8.7457 8.7457 8.8956 8.8956 9.0721 9.0721 9.5069 9.5069
10.0940 10.0940 10.7085 10.7085 10.8377 10.8377 12.2544 12.2544
14.0746 14.0746 14.3731 14.3733
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.4556 ( 4582 PWs) bands (ev):
-16.8728 -16.8728 -16.7878 -16.7878 -8.5297 -8.5297 -8.3642 -8.3642
-8.0798 -8.0798 -7.9499 -7.9499 -3.6964 -3.6964 -3.5260 -3.5260
-1.9557 -1.9557 -1.8364 -1.8364 -1.6025 -1.6025 -1.4822 -1.4822
4.3941 4.3941 4.4386 4.4386 5.2135 5.2135 5.5150 5.5150
5.5818 5.5818 5.6844 5.6844 6.0412 6.0412 6.1542 6.1542
6.6817 6.6817 6.9630 6.9630 7.4629 7.4629 7.6329 7.6329
7.6976 7.6976 8.1780 8.1780 8.3203 8.3203 8.6236 8.6236
8.7199 8.7199 8.7774 8.7774 8.9454 8.9454 8.9666 8.9666
10.3051 10.3051 10.4332 10.4332 11.1727 11.1727 12.0082 12.0082
14.2504 14.2504 14.5213 14.5213
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
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 0.2226-0.0000 ( 4596 PWs) bands (ev):
-16.9602 -16.9602 -16.7182 -16.7182 -8.6925 -8.6925 -8.2915 -8.2915
-8.0398 -8.0398 -7.8564 -7.8564 -3.8020 -3.8020 -3.2903 -3.2903
-2.0810 -2.0810 -1.8851 -1.8851 -1.3356 -1.3356 -1.2434 -1.2434
3.8806 3.8806 4.5499 4.5499 4.7150 4.7150 5.5489 5.5489
5.6202 5.6202 5.6695 5.6695 5.9165 5.9165 6.3735 6.3735
6.7817 6.7817 6.9061 6.9061 7.0951 7.0951 7.1670 7.1670
7.5390 7.5390 7.7186 7.7186 8.1799 8.1799 8.5790 8.5790
8.8145 8.8145 8.8760 8.8760 9.0500 9.0500 9.8725 9.8725
10.0133 10.0133 10.5710 10.5710 11.3946 11.3946 12.2670 12.2670
13.3263 13.3263 14.9035 14.9035
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9407 0.9407
0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2226 0.2278 ( 4585 PWs) bands (ev):
-16.9324 -16.9324 -16.7361 -16.7361 -8.6494 -8.6494 -8.2708 -8.2708
-8.1343 -8.1343 -7.8998 -7.8998 -3.7489 -3.7489 -3.3424 -3.3424
-2.0102 -2.0102 -1.8399 -1.8399 -1.4293 -1.4293 -1.2820 -1.2820
4.0769 4.0769 4.4334 4.4334 5.0836 5.0836 5.3571 5.3571
5.5562 5.5562 5.7968 5.7968 5.9514 5.9514 6.2605 6.2605
6.6854 6.6854 6.9203 6.9203 6.9672 6.9672 7.2847 7.2847
7.5466 7.5466 7.9868 7.9868 8.2837 8.2837 8.6403 8.6403
8.7333 8.7333 8.8175 8.8175 9.0149 9.0149 9.5173 9.5173
10.0298 10.0298 10.5164 10.5164 11.2913 11.2913 12.5580 12.5580
14.0273 14.0273 14.3646 14.3646
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2226 0.4556 ( 4612 PWs) bands (ev):
-16.8639 -16.8639 -16.7886 -16.7886 -8.5348 -8.5348 -8.3603 -8.3603
-8.1567 -8.1567 -8.0173 -8.0173 -3.6245 -3.6245 -3.4705 -3.4705
-1.8851 -1.8851 -1.7308 -1.7308 -1.5589 -1.5589 -1.4106 -1.4106
4.4776 4.4776 4.5494 4.5494 5.2184 5.2184 5.4028 5.4028
5.5045 5.5045 5.6623 5.6623 5.8678 5.8678 6.0130 6.0130
6.6018 6.6018 6.7765 6.7765 7.2952 7.2952 7.5132 7.5132
7.7239 7.7239 8.2234 8.2234 8.3510 8.3510 8.6146 8.6146
8.6941 8.6941 8.7176 8.7176 8.9080 8.9080 8.9503 8.9503
10.1798 10.1798 10.3579 10.3579 11.5655 11.5655 12.3006 12.3006
14.0053 14.0053 14.7683 14.7683
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.4453-0.0000 ( 4603 PWs) bands (ev):
-16.9232 -16.9232 -16.7440 -16.7440 -8.8003 -8.8003 -8.3582 -8.3582
-8.0332 -8.0332 -7.8830 -7.8830 -3.6538 -3.6538 -3.2837 -3.2837
-1.9694 -1.9694 -1.5124 -1.5124 -1.3892 -1.3892 -1.1746 -1.1746
4.1480 4.1480 4.2198 4.2198 4.4488 4.4488 5.3800 5.3800
5.7431 5.7431 5.7855 5.7855 5.8583 5.8583 6.0633 6.0633
6.4745 6.4745 6.5774 6.5774 6.9700 6.9700 7.1542 7.1542
7.5889 7.5889 7.7624 7.7624 8.1751 8.1751 8.5941 8.5941
8.7116 8.7116 8.8579 8.8579 9.0066 9.0066 9.8241 9.8241
10.1534 10.1534 10.1873 10.1873 12.3591 12.3591 13.2680 13.2680
13.6199 13.6199 14.3391 14.3391
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982
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 0.4453 0.2278 ( 4602 PWs) bands (ev):
-16.9010 -16.9010 -16.7556 -16.7556 -8.7220 -8.7220 -8.3691 -8.3691
-8.1112 -8.1112 -7.9569 -7.9569 -3.6160 -3.6160 -3.3134 -3.3134
-1.9218 -1.9218 -1.5325 -1.5325 -1.4081 -1.4081 -1.1856 -1.1856
4.2823 4.2823 4.4221 4.4221 4.7141 4.7141 5.2993 5.2993
5.4894 5.4894 5.6399 5.6399 5.8954 5.8954 5.9860 5.9860
6.4717 6.4717 6.6904 6.6904 6.7939 6.7939 7.4383 7.4383
7.5197 7.5197 8.0027 8.0027 8.2840 8.2840 8.6197 8.6197
8.6729 8.6729 8.7987 8.7987 8.9637 8.9637 9.5095 9.5095
9.9702 9.9702 10.2699 10.2699 12.3705 12.3705 13.2111 13.2111
13.7911 13.7911 14.3533 14.3533
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4453 0.4556 ( 4616 PWs) bands (ev):
-16.8476 -16.8476 -16.7918 -16.7918 -8.5307 -8.5307 -8.3873 -8.3873
-8.2363 -8.2363 -8.1387 -8.1387 -3.5211 -3.5211 -3.4021 -3.4021
-1.8055 -1.8055 -1.6498 -1.6498 -1.3483 -1.3483 -1.2427 -1.2427
4.6567 4.6567 4.8439 4.8439 5.1351 5.1351 5.2306 5.2306
5.2950 5.2950 5.4183 5.4183 5.6470 5.6470 5.7828 5.7828
6.4104 6.4104 6.4934 6.4934 7.1051 7.1051 7.3632 7.3632
7.8504 7.8504 8.2901 8.2901 8.4001 8.4001 8.5896 8.5896
8.6432 8.6432 8.7246 8.7246 8.8520 8.8520 8.9431 8.9431
9.9635 9.9635 10.2456 10.2456 12.5669 12.5669 12.9972 12.9972
13.9126 13.9126 14.4575 14.4575
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0978-0.0000 ( 4596 PWs) bands (ev):
-16.9602 -16.9602 -16.7182 -16.7182 -8.6925 -8.6925 -8.2915 -8.2915
-8.0398 -8.0398 -7.8564 -7.8564 -3.8020 -3.8020 -3.2903 -3.2903
-2.0810 -2.0810 -1.8851 -1.8851 -1.3356 -1.3356 -1.2434 -1.2434
3.8806 3.8806 4.5499 4.5499 4.7150 4.7150 5.5489 5.5489
5.6202 5.6202 5.6695 5.6695 5.9165 5.9165 6.3735 6.3735
6.7817 6.7817 6.9061 6.9061 7.0951 7.0951 7.1670 7.1670
7.5390 7.5390 7.7186 7.7186 8.1799 8.1799 8.5790 8.5790
8.8145 8.8145 8.8760 8.8760 9.0500 9.0500 9.8725 9.8725
10.0133 10.0133 10.5710 10.5710 11.3946 11.3946 12.2670 12.2670
13.3263 13.3263 14.9034 14.9035
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9407 0.9407
0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0978 0.2278 ( 4585 PWs) bands (ev):
-16.9324 -16.9324 -16.7361 -16.7361 -8.6494 -8.6494 -8.2708 -8.2708
-8.1343 -8.1343 -7.8998 -7.8998 -3.7489 -3.7489 -3.3424 -3.3424
-2.0102 -2.0102 -1.8399 -1.8399 -1.4293 -1.4293 -1.2820 -1.2820
4.0769 4.0769 4.4334 4.4334 5.0836 5.0836 5.3571 5.3571
5.5562 5.5562 5.7968 5.7968 5.9514 5.9514 6.2605 6.2605
6.6854 6.6854 6.9203 6.9203 6.9672 6.9672 7.2847 7.2847
7.5466 7.5466 7.9868 7.9868 8.2837 8.2837 8.6403 8.6403
8.7333 8.7333 8.8175 8.8175 9.0149 9.0149 9.5173 9.5173
10.0298 10.0298 10.5164 10.5164 11.2913 11.2913 12.5580 12.5580
14.0273 14.0273 14.3646 14.3646
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.0978 0.4556 ( 4612 PWs) bands (ev):
-16.8639 -16.8639 -16.7886 -16.7886 -8.5348 -8.5348 -8.3603 -8.3603
-8.1567 -8.1567 -8.0173 -8.0173 -3.6245 -3.6245 -3.4704 -3.4704
-1.8851 -1.8851 -1.7308 -1.7308 -1.5589 -1.5589 -1.4106 -1.4106
4.4776 4.4776 4.5494 4.5494 5.2184 5.2184 5.4028 5.4028
5.5045 5.5045 5.6623 5.6623 5.8678 5.8678 6.0130 6.0130
6.6018 6.6018 6.7765 6.7765 7.2952 7.2952 7.5132 7.5132
7.7239 7.7239 8.2234 8.2234 8.3510 8.3510 8.6147 8.6147
8.6941 8.6941 8.7176 8.7176 8.9080 8.9080 8.9503 8.9503
10.1798 10.1798 10.3579 10.3579 11.5655 11.5655 12.3006 12.3006
14.0053 14.0053 14.7683 14.7683
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.3205-0.0000 ( 4600 PWs) bands (ev):
-16.9354 -16.9354 -16.7356 -16.7356 -8.7650 -8.7650 -8.3164 -8.3164
-8.0314 -8.0314 -7.8991 -7.8991 -3.6906 -3.6906 -3.2874 -3.2874
-1.9091 -1.9091 -1.7855 -1.7855 -1.3360 -1.3360 -1.2357 -1.2357
4.1927 4.1927 4.2503 4.2503 4.4626 4.4626 5.5674 5.5674
5.7339 5.7339 5.8070 5.8070 5.9144 5.9144 6.1081 6.1081
6.4943 6.4943 6.9481 6.9481 7.0768 7.0768 7.1057 7.1057
7.2358 7.2358 7.8434 7.8434 8.1773 8.1773 8.5925 8.5925
8.7273 8.7273 8.8425 8.8425 8.9671 8.9671 9.8304 9.8304
10.1310 10.1310 10.1581 10.1581 12.1650 12.1650 13.0354 13.0354
13.7082 13.7082 14.3501 14.3501
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971
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 0.3205 0.2278 ( 4587 PWs) bands (ev):
-16.9113 -16.9113 -16.7493 -16.7493 -8.6831 -8.6831 -8.3275 -8.3275
-8.1067 -8.1067 -7.9781 -7.9781 -3.6491 -3.6491 -3.3207 -3.3207
-1.8747 -1.8747 -1.7313 -1.7313 -1.4183 -1.4183 -1.2489 -1.2489
4.3176 4.3176 4.4184 4.4184 4.7637 4.7637 5.3893 5.3893
5.5879 5.5879 5.7375 5.7375 5.9134 5.9134 6.0259 6.0259
6.6772 6.6772 6.7055 6.7055 6.9362 6.9362 7.2131 7.2131
7.4615 7.4615 8.0544 8.0544 8.2878 8.2878 8.6239 8.6239
8.6657 8.6657 8.7919 8.7919 8.9378 8.9378 9.5039 9.5039
9.9599 9.9599 10.2560 10.2560 12.0149 12.0149 13.1329 13.1329
14.1337 14.1337 14.4311 14.4311
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0250 0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3205 0.4556 ( 4599 PWs) bands (ev):
-16.8530 -16.8530 -16.7909 -16.7909 -8.4706 -8.4706 -8.3198 -8.3198
-8.2564 -8.2564 -8.1807 -8.1807 -3.5483 -3.5483 -3.4144 -3.4144
-1.8075 -1.8075 -1.5963 -1.5963 -1.5367 -1.5367 -1.3407 -1.3407
4.6791 4.6791 4.8450 4.8450 5.2094 5.2094 5.2410 5.2410
5.4727 5.4727 5.5150 5.5150 5.6600 5.6600 5.8211 5.8211
6.5624 6.5624 6.6207 6.6207 7.0341 7.0341 7.2366 7.2366
7.8377 7.8377 8.2889 8.2889 8.4484 8.4484 8.6002 8.6002
8.6581 8.6581 8.6723 8.6723 8.8465 8.8465 8.9368 8.9368
9.9695 9.9695 10.2513 10.2513 12.2100 12.2100 12.8065 12.8065
13.9521 13.9521 14.6386 14.6386
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5431-0.0000 ( 4602 PWs) bands (ev):
-16.9014 -16.9014 -16.7594 -16.7594 -8.8674 -8.8674 -8.3658 -8.3658
-8.0816 -8.0816 -7.8693 -7.8693 -3.5539 -3.5539 -3.2668 -3.2668
-1.8158 -1.8158 -1.4549 -1.4549 -1.3654 -1.3654 -1.1354 -1.1354
4.0593 4.0593 4.1533 4.1533 4.4143 4.4143 5.2968 5.2968
5.7469 5.7469 5.7753 5.7753 5.8600 5.8600 5.9718 5.9718
6.3276 6.3276 6.5794 6.5794 7.0111 7.0111 7.1233 7.1233
7.2056 7.2056 7.7906 7.7906 8.1721 8.1721 8.5961 8.5961
8.6841 8.6841 8.8350 8.8350 8.9349 8.9349 9.8138 9.8138
10.1585 10.1585 10.1926 10.1926 12.8482 12.8482 13.7005 13.7005
14.0042 14.0042 14.4150 14.4150
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992
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 0.5431 0.2278 ( 4599 PWs) bands (ev):
-16.8825 -16.8825 -16.7674 -16.7674 -8.7896 -8.7896 -8.3686 -8.3686
-8.1694 -8.1694 -7.9440 -7.9440 -3.5210 -3.5210 -3.2850 -3.2850
-1.7803 -1.7803 -1.4700 -1.4700 -1.3761 -1.3761 -1.1537 -1.1537
4.2175 4.2175 4.4116 4.4116 4.6314 4.6314 5.2462 5.2462
5.4552 5.4552 5.5818 5.5818 5.8104 5.8104 5.9691 5.9691
6.4605 6.4605 6.6438 6.6438 6.7457 6.7457 7.1695 7.1695
7.4889 7.4889 7.9919 7.9919 8.2530 8.2530 8.6111 8.6111
8.6394 8.6394 8.7753 8.7753 8.8901 8.8901 9.5085 9.5085
10.0041 10.0041 10.2727 10.2727 12.9304 12.9304 13.4972 13.4972
13.9946 13.9946 14.4038 14.4038
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5431 0.4556 ( 4603 PWs) bands (ev):
-16.8381 -16.8381 -16.7940 -16.7940 -8.5988 -8.5988 -8.4021 -8.4021
-8.2802 -8.2802 -8.1291 -8.1291 -3.4434 -3.4434 -3.3470 -3.3470
-1.6993 -1.6993 -1.5577 -1.5577 -1.3165 -1.3165 -1.2109 -1.2109
4.6219 4.6219 4.8348 4.8348 5.0414 5.0414 5.1111 5.1111
5.3200 5.3200 5.3962 5.3962 5.5820 5.5820 5.7559 5.7559
6.3707 6.3707 6.4669 6.4669 6.9625 6.9625 7.1567 7.1567
7.8835 7.8835 8.2787 8.2787 8.3783 8.3783 8.5514 8.5514
8.6037 8.6037 8.6576 8.6576 8.7830 8.7830 8.9418 8.9418
9.9671 9.9671 10.2444 10.2444 13.1147 13.1147 13.2913 13.2913
14.0550 14.0550 14.3748 14.3748
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3475 0.0000 ( 4591 PWs) bands (ev):
-16.9126 -16.9126 -16.7494 -16.7494 -8.8589 -8.8589 -8.3704 -8.3704
-8.1046 -8.1046 -7.8318 -7.8318 -3.5846 -3.5846 -3.2335 -3.2335
-1.8560 -1.8560 -1.4914 -1.4914 -1.3254 -1.3254 -1.1155 -1.1155
3.7395 3.7395 4.3931 4.3931 4.6331 4.6331 5.3879 5.3879
5.4648 5.4648 5.5979 5.5979 5.6880 5.6880 6.1314 6.1314
6.3594 6.3594 6.6514 6.6514 7.0350 7.0350 7.1868 7.1868
7.2502 7.2502 7.6482 7.6482 8.1805 8.1805 8.5871 8.5871
8.7335 8.7335 8.8488 8.8488 8.9480 8.9480 9.8518 9.8518
10.0962 10.0962 10.5935 10.5935 12.1421 12.1421 12.9388 12.9388
13.8174 13.8174 15.2633 15.2633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864
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 = 0.2000-0.3475 0.2278 ( 4599 PWs) bands (ev):
-16.8917 -16.8917 -16.7594 -16.7594 -8.8122 -8.8122 -8.3491 -8.3491
-8.2011 -8.2011 -7.8840 -7.8840 -3.5419 -3.5419 -3.2642 -3.2642
-1.8026 -1.8026 -1.4887 -1.4887 -1.3680 -1.3680 -1.1442 -1.1442
3.9543 3.9543 4.3280 4.3280 4.9465 4.9465 5.2484 5.2484
5.3765 5.3765 5.5779 5.5779 5.7136 5.7136 6.0686 6.0686
6.4751 6.4751 6.7018 6.7018 6.7926 6.7926 7.2170 7.2170
7.4133 7.4133 7.8703 7.8703 8.2314 8.2314 8.6288 8.6288
8.6740 8.6740 8.7598 8.7598 8.9008 8.9008 9.5352 9.5352
10.0919 10.0919 10.5271 10.5271 12.1997 12.1997 12.9350 12.9350
14.2161 14.2161 14.9680 14.9680
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.2000-0.3475 0.4556 ( 4597 PWs) bands (ev):
-16.8421 -16.8421 -16.7913 -16.7913 -8.6816 -8.6816 -8.4793 -8.4793
-8.1875 -8.1875 -8.0238 -8.0238 -3.4490 -3.4490 -3.3458 -3.3458
-1.6915 -1.6915 -1.5640 -1.5640 -1.3404 -1.3404 -1.2279 -1.2279
4.3958 4.3958 4.4775 4.4775 5.1032 5.1032 5.2265 5.2265
5.2676 5.2676 5.4493 5.4493 5.7214 5.7214 5.8436 5.8436
6.4223 6.4223 6.4639 6.4639 7.1378 7.1378 7.3258 7.3258
7.7967 7.7967 8.2095 8.2095 8.2461 8.2461 8.5154 8.5154
8.6192 8.6192 8.6529 8.6529 8.7923 8.7923 8.9462 8.9462
10.1706 10.1706 10.3419 10.3419 12.3980 12.3980 12.8474 12.8474
14.4164 14.4164 15.0032 15.0032
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.2000-0.1248-0.0000 ( 4603 PWs) bands (ev):
-16.9488 -16.9488 -16.7241 -16.7241 -8.7576 -8.7576 -8.3083 -8.3083
-8.0965 -8.0965 -7.8175 -7.8175 -3.7316 -3.7316 -3.2461 -3.2461
-1.9758 -1.9758 -1.8276 -1.8276 -1.2537 -1.2537 -1.2265 -1.2265
3.6639 3.6639 4.7307 4.7307 5.0619 5.0619 5.1345 5.1345
5.2479 5.2479 5.5998 5.5998 5.8602 5.8602 6.4866 6.4866
6.6971 6.6971 6.7971 6.7971 7.0288 7.0288 7.2448 7.2448
7.3943 7.3943 7.5843 7.5843 8.1842 8.1842 8.5725 8.5725
8.8147 8.8147 8.8765 8.8765 8.9903 8.9903 9.8833 9.8833
9.9828 9.9828 10.8634 10.8634 11.4230 11.4230 12.2608 12.2608
13.4267 13.4267 15.1709 15.1710
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8779 0.8779
0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1248 0.2278 ( 4592 PWs) bands (ev):
-16.9225 -16.9225 -16.7402 -16.7402 -8.7323 -8.7323 -8.2553 -8.2553
-8.2100 -8.2100 -7.8549 -7.8549 -3.6769 -3.6769 -3.2963 -3.2963
-1.8820 -1.8820 -1.8074 -1.8074 -1.3466 -1.3466 -1.2719 -1.2719
3.9048 3.9048 4.4220 4.4220 5.0361 5.0361 5.3529 5.3529
5.5498 5.5498 5.6604 5.6604 5.8425 5.8425 6.3198 6.3198
6.6531 6.6531 6.7768 6.7768 6.9259 6.9259 7.2909 7.2909
7.4024 7.4024 7.8274 7.8274 8.2398 8.2398 8.6459 8.6459
8.7131 8.7131 8.8071 8.8071 8.9527 8.9527 9.5412 9.5412
10.1301 10.1301 10.7025 10.7025 11.3904 11.3904 12.5016 12.5016
14.2796 14.2796 14.7487 14.7487
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.2000-0.1248 0.4556 ( 4608 PWs) bands (ev):
-16.8580 -16.8580 -16.7881 -16.7881 -8.6365 -8.6365 -8.4453 -8.4453
-8.1180 -8.1180 -7.9641 -7.9641 -3.5560 -3.5560 -3.4168 -3.4168
-1.7458 -1.7458 -1.6941 -1.6941 -1.4966 -1.4966 -1.4074 -1.4074
4.3235 4.3235 4.3967 4.3967 5.2001 5.2001 5.3829 5.3829
5.4890 5.4890 5.5308 5.5308 5.9061 5.9061 6.0197 6.0197
6.4963 6.4963 6.6838 6.6838 7.3162 7.3162 7.5225 7.5225
7.6993 7.6993 8.1675 8.1675 8.2234 8.2234 8.5318 8.5318
8.6724 8.6724 8.6862 8.6862 8.8504 8.8504 8.9538 8.9538
10.2960 10.2960 10.4201 10.4201 11.6649 11.6649 12.3526 12.3526
14.5964 14.5964 14.9730 14.9730
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.1957-0.0000 ( 4603 PWs) bands (ev):
-16.9232 -16.9232 -16.7440 -16.7440 -8.8003 -8.8003 -8.3581 -8.3581
-8.0332 -8.0332 -7.8830 -7.8830 -3.6538 -3.6538 -3.2837 -3.2837
-1.9694 -1.9694 -1.5124 -1.5124 -1.3892 -1.3892 -1.1746 -1.1746
4.1480 4.1480 4.2198 4.2198 4.4488 4.4488 5.3800 5.3800
5.7431 5.7431 5.7855 5.7855 5.8583 5.8583 6.0633 6.0633
6.4746 6.4746 6.5774 6.5774 6.9700 6.9700 7.1542 7.1542
7.5889 7.5889 7.7624 7.7624 8.1751 8.1751 8.5941 8.5941
8.7116 8.7116 8.8579 8.8579 9.0066 9.0066 9.8241 9.8241
10.1534 10.1534 10.1873 10.1873 12.3591 12.3591 13.2680 13.2680
13.6199 13.6199 14.3391 14.3391
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982
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 0.1957 0.2278 ( 4602 PWs) bands (ev):
-16.9010 -16.9010 -16.7556 -16.7556 -8.7220 -8.7220 -8.3691 -8.3691
-8.1112 -8.1112 -7.9569 -7.9569 -3.6160 -3.6160 -3.3134 -3.3134
-1.9218 -1.9218 -1.5325 -1.5325 -1.4081 -1.4081 -1.1856 -1.1856
4.2823 4.2823 4.4221 4.4221 4.7141 4.7141 5.2993 5.2993
5.4894 5.4894 5.6399 5.6399 5.8954 5.8954 5.9860 5.9860
6.4718 6.4718 6.6904 6.6904 6.7939 6.7939 7.4383 7.4383
7.5197 7.5197 8.0027 8.0027 8.2840 8.2840 8.6197 8.6197
8.6729 8.6729 8.7987 8.7987 8.9637 8.9637 9.5095 9.5095
9.9702 9.9702 10.2699 10.2699 12.3705 12.3705 13.2111 13.2111
13.7911 13.7911 14.3533 14.3533
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.1957 0.4556 ( 4616 PWs) bands (ev):
-16.8476 -16.8476 -16.7918 -16.7918 -8.5307 -8.5307 -8.3873 -8.3873
-8.2363 -8.2363 -8.1387 -8.1387 -3.5211 -3.5211 -3.4021 -3.4021
-1.8055 -1.8055 -1.6498 -1.6498 -1.3483 -1.3483 -1.2427 -1.2427
4.6567 4.6567 4.8439 4.8439 5.1351 5.1351 5.2306 5.2306
5.2950 5.2950 5.4183 5.4183 5.6470 5.6470 5.7828 5.7828
6.4104 6.4104 6.4934 6.4934 7.1051 7.1051 7.3632 7.3632
7.8504 7.8504 8.2901 8.2901 8.4001 8.4001 8.5896 8.5896
8.6432 8.6432 8.7246 8.7246 8.8520 8.8520 8.9431 8.9431
9.9635 9.9635 10.2456 10.2456 12.5669 12.5669 12.9972 12.9972
13.9126 13.9126 14.4575 14.4575
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4183-0.0000 ( 4602 PWs) bands (ev):
-16.9014 -16.9014 -16.7594 -16.7594 -8.8674 -8.8674 -8.3658 -8.3658
-8.0816 -8.0816 -7.8693 -7.8693 -3.5539 -3.5539 -3.2668 -3.2668
-1.8158 -1.8158 -1.4549 -1.4549 -1.3654 -1.3654 -1.1354 -1.1354
4.0593 4.0593 4.1533 4.1533 4.4143 4.4143 5.2968 5.2968
5.7469 5.7469 5.7753 5.7753 5.8600 5.8600 5.9718 5.9718
6.3276 6.3276 6.5794 6.5794 7.0111 7.0111 7.1233 7.1233
7.2056 7.2056 7.7906 7.7906 8.1721 8.1721 8.5961 8.5961
8.6841 8.6841 8.8350 8.8350 8.9349 8.9349 9.8138 9.8138
10.1585 10.1585 10.1926 10.1926 12.8482 12.8482 13.7005 13.7005
14.0042 14.0042 14.4150 14.4150
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992
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 0.4183 0.2278 ( 4599 PWs) bands (ev):
-16.8825 -16.8825 -16.7674 -16.7674 -8.7896 -8.7896 -8.3686 -8.3686
-8.1694 -8.1694 -7.9440 -7.9440 -3.5210 -3.5210 -3.2850 -3.2850
-1.7803 -1.7803 -1.4700 -1.4700 -1.3761 -1.3761 -1.1537 -1.1537
4.2175 4.2175 4.4116 4.4116 4.6314 4.6314 5.2462 5.2462
5.4552 5.4552 5.5818 5.5818 5.8104 5.8104 5.9691 5.9691
6.4605 6.4605 6.6438 6.6438 6.7457 6.7457 7.1695 7.1695
7.4889 7.4889 7.9919 7.9919 8.2530 8.2530 8.6111 8.6111
8.6394 8.6394 8.7753 8.7753 8.8901 8.8901 9.5085 9.5085
10.0041 10.0041 10.2727 10.2727 12.9304 12.9304 13.4972 13.4972
13.9946 13.9946 14.4038 14.4038
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4183 0.4556 ( 4603 PWs) bands (ev):
-16.8381 -16.8381 -16.7940 -16.7940 -8.5988 -8.5988 -8.4021 -8.4021
-8.2802 -8.2802 -8.1291 -8.1291 -3.4434 -3.4434 -3.3470 -3.3470
-1.6993 -1.6993 -1.5577 -1.5577 -1.3165 -1.3165 -1.2109 -1.2109
4.6219 4.6219 4.8348 4.8348 5.0414 5.0414 5.1111 5.1111
5.3201 5.3201 5.3962 5.3962 5.5820 5.5820 5.7559 5.7559
6.3707 6.3707 6.4669 6.4669 6.9625 6.9625 7.1567 7.1567
7.8835 7.8835 8.2787 8.2787 8.3783 8.3783 8.5514 8.5514
8.6037 8.6037 8.6576 8.6576 8.7830 8.7830 8.9418 8.9418
9.9671 9.9671 10.2444 10.2444 13.1147 13.1147 13.2913 13.2913
14.0550 14.0550 14.3748 14.3748
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.6410-0.0000 ( 4600 PWs) bands (ev):
-16.8677 -16.8677 -16.7842 -16.7842 -8.9567 -8.9567 -8.3933 -8.3933
-8.1653 -8.1653 -7.8212 -7.8212 -3.4131 -3.4131 -3.2399 -3.2399
-1.5944 -1.5944 -1.4243 -1.4243 -1.2430 -1.2430 -1.0285 -1.0285
3.6276 3.6276 4.2963 4.2963 4.5745 4.5745 5.1855 5.1855
5.4135 5.4135 5.4461 5.4461 5.7127 5.7127 6.0675 6.0675
6.0837 6.0837 6.5245 6.5245 6.7775 6.7775 7.2004 7.2004
7.2545 7.2545 7.6238 7.6238 8.1740 8.1740 8.5911 8.5911
8.6818 8.6818 8.8073 8.8073 8.9045 8.9045 9.8433 9.8433
10.1465 10.1465 10.5863 10.5863 12.7976 12.7976 13.4714 13.4714
14.7787 14.7787 15.0189 15.0189
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927
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 0.6410 0.2278 ( 4608 PWs) bands (ev):
-16.8540 -16.8540 -16.7863 -16.7863 -8.9067 -8.9067 -8.3538 -8.3538
-8.2816 -8.2816 -7.8794 -7.8794 -3.3833 -3.3833 -3.2499 -3.2499
-1.5717 -1.5717 -1.4437 -1.4437 -1.2435 -1.2435 -1.0483 -1.0483
3.8578 3.8578 4.2576 4.2576 4.8487 4.8487 5.1789 5.1789
5.2073 5.2073 5.4420 5.4420 5.6120 5.6120 5.9850 5.9850
6.2993 6.2993 6.6379 6.6379 6.7179 6.7179 7.0092 7.0092
7.4662 7.4662 7.8263 7.8263 8.1998 8.1998 8.6133 8.6133
8.6380 8.6380 8.7401 8.7401 8.8272 8.8272 9.5368 9.5368
10.1310 10.1310 10.5247 10.5247 12.9860 12.9860 13.3329 13.3329
14.6999 14.6999 15.0058 15.0058
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 0.6410 0.4556 ( 4585 PWs) bands (ev):
-16.8237 -16.8237 -16.7978 -16.7978 -8.7637 -8.7637 -8.5374 -8.5374
-8.2190 -8.2190 -8.0341 -8.0341 -3.3310 -3.3310 -3.2799 -3.2799
-1.5475 -1.5475 -1.4808 -1.4808 -1.1942 -1.1942 -1.1062 -1.1062
4.3454 4.3454 4.4223 4.4223 4.9364 4.9364 5.0042 5.0042
5.2571 5.2571 5.4642 5.4642 5.5260 5.5260 5.7209 5.7209
6.3090 6.3090 6.3558 6.3558 7.0242 7.0242 7.1937 7.1937
7.8492 7.8492 8.1887 8.1887 8.2047 8.2047 8.4755 8.4755
8.5758 8.5758 8.6276 8.6276 8.7056 8.7056 8.9454 8.9454
10.1647 10.1647 10.3292 10.3292 13.1895 13.1895 13.1992 13.1992
14.7958 14.7958 14.8350 14.8350
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.4000-0.2496-0.0000 ( 4609 PWs) bands (ev):
-16.8785 -16.8785 -16.7741 -16.7741 -8.9508 -8.9508 -8.3941 -8.3941
-8.1776 -8.1776 -7.8034 -7.8034 -3.4398 -3.4398 -3.2106 -3.2106
-1.6345 -1.6345 -1.3566 -1.3566 -1.3070 -1.3070 -1.0059 -1.0059
3.4931 3.4931 4.5409 4.5409 4.9020 4.9020 5.0548 5.0548
5.1382 5.1382 5.2770 5.2770 5.6682 5.6682 6.0245 6.0245
6.0407 6.0407 6.4983 6.4983 7.0167 7.0167 7.2680 7.2680
7.3563 7.3563 7.4500 7.4500 8.1801 8.1801 8.5838 8.5838
8.7082 8.7082 8.8156 8.8156 8.9065 8.9065 9.8681 9.8681
10.0940 10.0940 10.8647 10.8647 12.3827 12.3827 13.1421 13.1421
14.4483 14.4483 14.9867 14.9867
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9565 0.9565
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 = 0.4000-0.2496 0.2278 ( 4623 PWs) bands (ev):
-16.8629 -16.8629 -16.7782 -16.7782 -8.9166 -8.9166 -8.3396 -8.3396
-8.2978 -8.2978 -7.8525 -7.8525 -3.4034 -3.4034 -3.2294 -3.2294
-1.6010 -1.6010 -1.3953 -1.3953 -1.2933 -1.2933 -1.0326 -1.0326
3.7450 3.7450 4.2466 4.2466 4.9845 4.9845 5.0776 5.0776
5.2669 5.2669 5.4330 5.4330 5.5857 5.5857 6.0199 6.0199
6.2030 6.2030 6.6602 6.6602 6.7260 6.7260 7.2365 7.2365
7.4052 7.4052 7.6681 7.6681 8.1893 8.1893 8.6327 8.6327
8.6469 8.6469 8.7375 8.7375 8.8297 8.8297 9.5549 9.5549
10.1900 10.1900 10.6884 10.6884 12.5742 12.5742 13.0330 13.0330
14.8167 14.8167 15.2647 15.2647
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.4000-0.2496 0.4556 ( 4608 PWs) bands (ev):
-16.8274 -16.8274 -16.7950 -16.7950 -8.7959 -8.7959 -8.5707 -8.5707
-8.1742 -8.1742 -7.9902 -7.9902 -3.3374 -3.3374 -3.2764 -3.2764
-1.5463 -1.5463 -1.4775 -1.4775 -1.2178 -1.2178 -1.1109 -1.1109
4.2330 4.2330 4.2925 4.2925 4.9525 4.9525 5.0449 5.0449
5.1929 5.1929 5.4906 5.4906 5.6127 5.6127 5.7294 5.7294
6.3184 6.3184 6.3512 6.3512 7.1403 7.1403 7.3517 7.3517
7.7968 7.7968 8.1033 8.1033 8.1601 8.1601 8.4451 8.4451
8.5886 8.5886 8.6359 8.6359 8.7084 8.7084 8.9481 8.9481
10.2793 10.2793 10.3891 10.3891 12.7289 12.7289 12.9967 12.9967
15.0981 15.0981 15.2312 15.2312
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.4000-0.0270-0.0000 ( 4591 PWs) bands (ev):
-16.9126 -16.9126 -16.7494 -16.7494 -8.8589 -8.8589 -8.3704 -8.3704
-8.1046 -8.1046 -7.8318 -7.8318 -3.5846 -3.5846 -3.2335 -3.2335
-1.8560 -1.8560 -1.4914 -1.4914 -1.3254 -1.3254 -1.1155 -1.1155
3.7395 3.7395 4.3931 4.3931 4.6331 4.6331 5.3879 5.3879
5.4648 5.4648 5.5979 5.5979 5.6880 5.6880 6.1314 6.1314
6.3594 6.3594 6.6514 6.6514 7.0350 7.0350 7.1868 7.1868
7.2502 7.2502 7.6482 7.6482 8.1805 8.1805 8.5871 8.5871
8.7335 8.7335 8.8488 8.8488 8.9480 8.9480 9.8518 9.8518
10.0962 10.0962 10.5935 10.5935 12.1421 12.1421 12.9388 12.9388
13.8174 13.8174 15.2633 15.2633
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864
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 = 0.4000-0.0270 0.2278 ( 4599 PWs) bands (ev):
-16.8917 -16.8917 -16.7594 -16.7594 -8.8122 -8.8122 -8.3491 -8.3491
-8.2011 -8.2011 -7.8840 -7.8840 -3.5419 -3.5419 -3.2642 -3.2642
-1.8026 -1.8026 -1.4887 -1.4887 -1.3680 -1.3680 -1.1442 -1.1442
3.9543 3.9543 4.3280 4.3280 4.9465 4.9465 5.2484 5.2484
5.3765 5.3765 5.5779 5.5779 5.7136 5.7136 6.0686 6.0686
6.4751 6.4751 6.7018 6.7018 6.7926 6.7926 7.2170 7.2170
7.4133 7.4133 7.8703 7.8703 8.2314 8.2314 8.6288 8.6288
8.6740 8.6740 8.7598 8.7598 8.9008 8.9008 9.5352 9.5352
10.0919 10.0919 10.5271 10.5271 12.1997 12.1997 12.9350 12.9350
14.2161 14.2161 14.9680 14.9680
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 = 0.4000-0.0270 0.4556 ( 4597 PWs) bands (ev):
-16.8421 -16.8421 -16.7913 -16.7913 -8.6816 -8.6816 -8.4792 -8.4792
-8.1875 -8.1875 -8.0238 -8.0238 -3.4490 -3.4490 -3.3458 -3.3458
-1.6915 -1.6915 -1.5640 -1.5640 -1.3404 -1.3404 -1.2279 -1.2279
4.3958 4.3958 4.4775 4.4775 5.1032 5.1032 5.2265 5.2265
5.2676 5.2676 5.4493 5.4493 5.7214 5.7214 5.8436 5.8436
6.4223 6.4223 6.4639 6.4639 7.1378 7.1378 7.3258 7.3258
7.7967 7.7967 8.2095 8.2095 8.2461 8.2461 8.5154 8.5154
8.6192 8.6192 8.6529 8.6529 8.7923 8.7923 8.9462 8.9462
10.1706 10.1706 10.3419 10.3419 12.3980 12.3980 12.8474 12.8474
14.4164 14.4164 15.0032 15.0032
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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 9.9101 ev
! total energy = -456.76749149 Ry
Harris-Foulkes estimate = -456.76749149 Ry
estimated scf accuracy < 5.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -136.46885831 Ry
hartree contribution = 124.03407760 Ry
xc contribution = -154.02522753 Ry
ewald contribution = -290.30737971 Ry
smearing contrib. (-TS) = -0.00010354 Ry
convergence has been achieved in 14 iterations
Writing output data file BaNiO2.save
init_run : 2.61s CPU 2.69s WALL ( 1 calls)
electrons : 113.37s CPU 114.93s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.23s CPU 2.25s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 96.61s CPU 98.01s WALL ( 14 calls)
sum_band : 15.19s CPU 15.31s WALL ( 14 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls)
v_h : 0.00s CPU 0.01s WALL ( 15 calls)
v_xc : 0.07s CPU 0.07s WALL ( 15 calls)
newd : 1.49s CPU 1.52s WALL ( 15 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.28s CPU 0.30s WALL ( 1131 calls)
cegterg : 93.00s CPU 94.17s WALL ( 546 calls)
Called by sum_band:
sum_band:bec : 2.81s CPU 2.80s WALL ( 546 calls)
addusdens : 1.01s CPU 1.02s WALL ( 14 calls)
Called by *egterg:
h_psi : 58.25s CPU 59.12s WALL ( 2393 calls)
s_psi : 4.15s CPU 4.17s WALL ( 2393 calls)
g_psi : 0.10s CPU 0.12s WALL ( 1808 calls)
cdiaghg : 23.52s CPU 23.76s WALL ( 2354 calls)
cegterg:over : 3.16s CPU 3.20s WALL ( 1808 calls)
cegterg:upda : 2.41s CPU 2.49s WALL ( 1808 calls)
cegterg:last : 0.82s CPU 0.84s WALL ( 546 calls)
cdiaghg:chol : 1.40s CPU 1.39s WALL ( 2354 calls)
cdiaghg:inve : 0.80s CPU 0.92s WALL ( 2354 calls)
cdiaghg:para : 1.70s CPU 1.68s WALL ( 4708 calls)
Called by h_psi:
h_psi:vloc : 49.28s CPU 50.03s WALL ( 2393 calls)
h_psi:vnl : 8.80s CPU 8.91s WALL ( 2393 calls)
add_vuspsi : 4.61s CPU 4.67s WALL ( 2393 calls)
General routines
calbec : 5.69s CPU 5.76s WALL ( 2939 calls)
fft : 0.15s CPU 0.14s WALL ( 449 calls)
ffts : 0.02s CPU 0.02s WALL ( 116 calls)
fftw : 54.74s CPU 55.39s WALL ( 534120 calls)
interpolate : 0.05s CPU 0.06s WALL ( 116 calls)
Parallel routines
fft_scatter : 17.93s CPU 18.24s WALL ( 534685 calls)
PWSCF : 2m 0.85s CPU 2m 4.17s WALL
This run was terminated on: 14:11:39 3Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=