Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:25:33
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized
file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 49 21 6 4883 1371 204
Max 50 22 7 4894 1410 214
Sum 3569 1549 437 352021 100341 15159
bravais-lattice index = 14
lattice parameter (alat) = 9.0669 a.u.
unit-cell volume = 1637.8767 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 3
number of electrons = 152.00
number of Kohn-Sham states= 182
kinetic-energy cutoff = 59.0000 Ry
charge density cutoff = 545.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 9.066905 celldm(2)= 1.000000 celldm(3)= 2.197374
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 2.197374 )
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 0.455089 )
PseudoPot. # 1 for Bi read from file:
/users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0
Pseudo is Ultrasoft + core correction, Zval = 15.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1283 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Pd read from file:
/users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236
Pseudo is Ultrasoft + core correction, Zval = 18.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1235 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 Sr read from file:
/users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 971034ad0a3914f6282d12395b0824f8
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 1221 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
Bi 15.00 208.98040 Bi( 1.00)
Pd 18.00 106.42000 Pd( 1.00)
Sr 10.00 87.62000 Sr( 1.00)
16 Sym. Ops., with inversion, found (12 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 =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.1516962), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333
k( 4) = ( 0.0000000 0.2500000 0.1516962), wk = 0.1666667
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5000000 0.1516962), wk = 0.0833333
k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333
k( 8) = ( 0.2500000 0.2500000 0.1516962), wk = 0.1666667
k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333
k( 10) = ( 0.2500000 -0.5000000 0.1516962), wk = 0.1666667
k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333
k( 12) = ( -0.5000000 -0.5000000 0.1516962), wk = 0.0416667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333
k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333
k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667
k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333
k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667
k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333
k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667
Dense grid: 352021 G-vectors FFT dimensions: ( 72, 72, 150)
Smooth grid: 100341 G-vectors FFT dimensions: ( 45, 45, 100)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.98 Mb ( 354, 182)
NL pseudopotentials 0.92 Mb ( 177, 340)
Each V/rho on FFT grid 0.24 Mb ( 15552)
Each G-vector array 0.04 Mb ( 4892)
G-vector shells 0.02 Mb ( 2432)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.93 Mb ( 354, 728)
Each subspace H/S matrix 0.22 Mb ( 121, 121)
Each <psi_i|beta_j> matrix 1.89 Mb ( 340, 2, 182)
Arrays for rho mixing 1.90 Mb ( 15552, 8)
Initial potential from superposition of free atoms
starting charge 151.97984, renormalised to 152.00000
Starting wfc are 184 randomized atomic wfcs
total cpu time spent up to now is 8.2 secs
per-process dynamical memory: 65.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.8
total cpu time spent up to now is 25.1 secs
total energy = -1796.43947241 Ry
Harris-Foulkes estimate = -1798.39123350 Ry
estimated scf accuracy < 2.29193951 Ry
iteration # 2 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-03, avg # of iterations = 4.8
total cpu time spent up to now is 42.6 secs
total energy = -1788.91766955 Ry
Harris-Foulkes estimate = -1802.67031625 Ry
estimated scf accuracy < 94.37735026 Ry
iteration # 3 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-03, avg # of iterations = 4.0
total cpu time spent up to now is 59.4 secs
total energy = -1794.65539982 Ry
Harris-Foulkes estimate = -1800.26941865 Ry
estimated scf accuracy < 42.26055699 Ry
iteration # 4 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.51E-03, avg # of iterations = 3.4
total cpu time spent up to now is 73.4 secs
total energy = -1797.94266206 Ry
Harris-Foulkes estimate = -1798.01495746 Ry
estimated scf accuracy < 0.52656021 Ry
iteration # 5 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.46E-04, avg # of iterations = 1.2
total cpu time spent up to now is 82.8 secs
total energy = -1797.91463988 Ry
Harris-Foulkes estimate = -1797.95639523 Ry
estimated scf accuracy < 0.35683867 Ry
iteration # 6 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.35E-04, avg # of iterations = 1.0
total cpu time spent up to now is 92.1 secs
total energy = -1797.88908723 Ry
Harris-Foulkes estimate = -1797.92392206 Ry
estimated scf accuracy < 0.16646191 Ry
iteration # 7 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.10E-04, avg # of iterations = 4.4
total cpu time spent up to now is 104.8 secs
total energy = -1797.89451777 Ry
Harris-Foulkes estimate = -1797.89976324 Ry
estimated scf accuracy < 0.04072965 Ry
iteration # 8 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.68E-05, avg # of iterations = 3.0
total cpu time spent up to now is 115.8 secs
total energy = -1797.89504657 Ry
Harris-Foulkes estimate = -1797.89637338 Ry
estimated scf accuracy < 0.00969939 Ry
iteration # 9 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.38E-06, avg # of iterations = 4.7
total cpu time spent up to now is 128.6 secs
total energy = -1797.89554200 Ry
Harris-Foulkes estimate = -1797.89564093 Ry
estimated scf accuracy < 0.00057831 Ry
iteration # 10 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.80E-07, avg # of iterations = 3.2
total cpu time spent up to now is 140.5 secs
total energy = -1797.89559272 Ry
Harris-Foulkes estimate = -1797.89560591 Ry
estimated scf accuracy < 0.00003977 Ry
iteration # 11 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.62E-08, avg # of iterations = 2.6
total cpu time spent up to now is 152.5 secs
total energy = -1797.89559844 Ry
Harris-Foulkes estimate = -1797.89560277 Ry
estimated scf accuracy < 0.00001991 Ry
iteration # 12 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-08, avg # of iterations = 2.0
total cpu time spent up to now is 162.8 secs
total energy = -1797.89560057 Ry
Harris-Foulkes estimate = -1797.89560073 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 13 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-10, avg # of iterations = 3.0
total cpu time spent up to now is 175.8 secs
total energy = -1797.89560069 Ry
Harris-Foulkes estimate = -1797.89560069 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 14 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.82E-12, avg # of iterations = 2.8
total cpu time spent up to now is 189.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 12521 PWs) bands (ev):
-71.0085 -71.0085 -71.0084 -71.0084 -70.7662 -70.7662 -70.7645 -70.7645
-39.8560 -39.8560 -39.8558 -39.8558 -39.6143 -39.6143 -39.6058 -39.6058
-35.4248 -35.4248 -35.4243 -35.4243 -35.3722 -35.3722 -35.3718 -35.3718
-35.1699 -35.1699 -35.1485 -35.1485 -35.1468 -35.1468 -35.1424 -35.1424
-22.1672 -22.1672 -22.1671 -22.1671 -10.7229 -10.7229 -10.6701 -10.6701
-10.6428 -10.6428 -10.6340 -10.6340 -10.5911 -10.5911 -10.5886 -10.5886
-10.5774 -10.5774 -10.5744 -10.5744 -7.8086 -7.8086 -7.7687 -7.7687
-7.6890 -7.6890 -7.6540 -7.6540 -7.6345 -7.6345 -7.6318 -7.6318
-7.6311 -7.6311 -7.6270 -7.6270 -7.6217 -7.6217 -7.6167 -7.6167
-7.6063 -7.6063 -7.5941 -7.5941 -4.9815 -4.9815 -4.9705 -4.9705
-3.8670 -3.8670 -3.8424 -3.8424 -3.8205 -3.8205 -3.8181 -3.8181
0.9922 0.9922 1.9672 1.9672 2.5798 2.5798 3.9753 3.9753
8.2186 8.2186 8.2678 8.2678 8.5391 8.5391 8.8729 8.8729
8.9095 8.9095 9.3498 9.3498 9.5424 9.5424 9.5511 9.5511
9.9394 9.9394 10.0184 10.0184 10.1493 10.1493 10.3567 10.3567
10.5336 10.5336 10.5341 10.5341 10.5941 10.5941 10.6667 10.6667
10.9831 10.9831 11.2446 11.2446 11.6856 11.6856 11.7169 11.7169
11.7202 11.7202 11.8350 11.8350 11.9071 11.9071 12.0484 12.0484
12.4969 12.4969 12.5776 12.5776 14.2361 14.2361 14.5034 14.5034
14.7730 14.7730 14.8166 14.8166 14.8441 14.8441 15.2580 15.2580
15.3516 15.3516 15.9942 15.9942 16.4059 16.4059 16.4415 16.4415
16.7915 16.7915 16.9291 16.9291 17.4079 17.4079 17.5124 17.5124
17.5148 17.5148 17.8611 17.8611 18.0809 18.0809
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1517 ( 12533 PWs) bands (ev):
-71.0085 -71.0085 -71.0084 -71.0084 -70.7662 -70.7662 -70.7645 -70.7645
-39.8560 -39.8560 -39.8558 -39.8558 -39.6143 -39.6143 -39.6058 -39.6058
-35.4248 -35.4248 -35.4243 -35.4243 -35.3722 -35.3722 -35.3718 -35.3718
-35.1699 -35.1699 -35.1485 -35.1485 -35.1468 -35.1468 -35.1424 -35.1424
-22.1672 -22.1672 -22.1671 -22.1671 -10.7229 -10.7229 -10.6700 -10.6700
-10.6429 -10.6429 -10.6341 -10.6341 -10.5911 -10.5911 -10.5888 -10.5888
-10.5774 -10.5774 -10.5744 -10.5744 -7.8086 -7.8086 -7.7687 -7.7687
-7.6891 -7.6891 -7.6541 -7.6541 -7.6342 -7.6342 -7.6319 -7.6319
-7.6319 -7.6319 -7.6266 -7.6266 -7.6216 -7.6216 -7.6168 -7.6168
-7.6062 -7.6062 -7.5942 -7.5942 -4.9788 -4.9788 -4.9731 -4.9731
-3.8612 -3.8612 -3.8484 -3.8484 -3.8202 -3.8202 -3.8185 -3.8185
1.0134 1.0134 1.9103 1.9103 2.6160 2.6160 3.9753 3.9753
8.2163 8.2163 8.2707 8.2707 8.6097 8.6097 8.7736 8.7736
8.9189 8.9189 9.4369 9.4369 9.5174 9.5174 9.6101 9.6101
9.7775 9.7775 9.9378 9.9378 10.2005 10.2005 10.3113 10.3113
10.5325 10.5325 10.6057 10.6057 10.6166 10.6166 10.7927 10.7927
11.0142 11.0142 11.2550 11.2550 11.2933 11.2933 11.7023 11.7023
11.7783 11.7783 11.8556 11.8556 11.9018 11.9018 12.2331 12.2331
12.4041 12.4041 12.8612 12.8612 13.9423 13.9423 14.4964 14.4964
14.6888 14.6888 14.9511 14.9511 15.1901 15.1901 15.3723 15.3723
15.7417 15.7417 16.0420 16.0420 16.2249 16.2249 16.2867 16.2867
16.3414 16.3414 16.4641 16.4641 17.0153 17.0153 17.4141 17.4141
17.5097 17.5097 17.6820 17.6820 18.0678 18.0678
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2500-0.0000 ( 12524 PWs) bands (ev):
-71.0084 -71.0084 -71.0084 -71.0084 -70.7659 -70.7659 -70.7647 -70.7647
-39.8560 -39.8560 -39.8559 -39.8559 -39.6131 -39.6131 -39.6070 -39.6070
-35.4247 -35.4247 -35.4244 -35.4244 -35.3722 -35.3722 -35.3719 -35.3719
-35.1668 -35.1668 -35.1517 -35.1517 -35.1462 -35.1462 -35.1430 -35.1430
-22.1667 -22.1667 -22.1665 -22.1665 -10.7136 -10.7136 -10.6765 -10.6765
-10.6420 -10.6420 -10.6357 -10.6357 -10.5919 -10.5919 -10.5901 -10.5901
-10.5769 -10.5769 -10.5747 -10.5747 -7.7873 -7.7873 -7.7548 -7.7548
-7.6814 -7.6814 -7.6695 -7.6695 -7.6575 -7.6575 -7.6408 -7.6408
-7.6329 -7.6329 -7.6317 -7.6317 -7.6212 -7.6212 -7.6175 -7.6175
-7.6053 -7.6053 -7.5972 -7.5972 -4.9840 -4.9840 -4.9764 -4.9764
-3.8661 -3.8661 -3.8513 -3.8513 -3.8300 -3.8300 -3.8264 -3.8264
1.3329 1.3329 2.1584 2.1584 2.6069 2.6069 3.4033 3.4033
8.4838 8.4838 8.6196 8.6196 8.6230 8.6230 8.9544 8.9544
9.1515 9.1515 9.3395 9.3395 9.4973 9.4973 9.6329 9.6329
9.8382 9.8382 9.9883 9.9883 10.1003 10.1003 10.2851 10.2851
10.4236 10.4236 10.5017 10.5017 10.6019 10.6019 10.7295 10.7295
10.8905 10.8905 10.9762 10.9762 11.0665 11.0665 11.2318 11.2318
11.3609 11.3609 11.7486 11.7486 11.8139 11.8139 12.2172 12.2172
12.7313 12.7313 13.0047 13.0047 13.2861 13.2861 13.9108 13.9108
14.0576 14.0576 14.6645 14.6645 14.9380 14.9380 15.5418 15.5418
15.6645 15.6645 15.8114 15.8114 16.0743 16.0743 16.6252 16.6252
16.8612 16.8612 17.1626 17.1626 17.2847 17.2847 17.5660 17.5660
17.8020 17.8020 18.2292 18.2292 18.5460 18.5460
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2500 0.1517 ( 12528 PWs) bands (ev):
-71.0085 -71.0085 -71.0084 -71.0084 -70.7659 -70.7659 -70.7647 -70.7647
-39.8560 -39.8560 -39.8559 -39.8559 -39.6131 -39.6131 -39.6070 -39.6070
-35.4247 -35.4247 -35.4244 -35.4244 -35.3722 -35.3722 -35.3719 -35.3719
-35.1668 -35.1668 -35.1517 -35.1517 -35.1462 -35.1462 -35.1430 -35.1430
-22.1667 -22.1667 -22.1666 -22.1666 -10.7136 -10.7136 -10.6765 -10.6765
-10.6420 -10.6420 -10.6358 -10.6358 -10.5919 -10.5919 -10.5901 -10.5901
-10.5768 -10.5768 -10.5747 -10.5747 -7.7873 -7.7873 -7.7549 -7.7549
-7.6813 -7.6813 -7.6696 -7.6696 -7.6575 -7.6575 -7.6410 -7.6410
-7.6330 -7.6330 -7.6316 -7.6316 -7.6213 -7.6213 -7.6176 -7.6176
-7.6052 -7.6052 -7.5972 -7.5972 -4.9823 -4.9823 -4.9781 -4.9781
-3.8628 -3.8628 -3.8550 -3.8550 -3.8291 -3.8291 -3.8269 -3.8269
1.3494 1.3494 2.1150 2.1150 2.6338 2.6338 3.4021 3.4021
8.4527 8.4527 8.6463 8.6463 8.6643 8.6643 8.9026 8.9026
9.1332 9.1332 9.3935 9.3935 9.5452 9.5452 9.6586 9.6586
9.7062 9.7062 9.9637 9.9637 10.1107 10.1107 10.2034 10.2034
10.4734 10.4734 10.5721 10.5721 10.6508 10.6508 10.8130 10.8130
10.9119 10.9119 10.9767 10.9767 11.0614 11.0614 11.2118 11.2118
11.2778 11.2778 11.4465 11.4465 12.1286 12.1286 12.4274 12.4274
12.5350 12.5350 12.9648 12.9648 13.2212 13.2212 13.7826 13.7826
14.4034 14.4034 14.6209 14.6209 14.9318 14.9318 15.4607 15.4607
15.5610 15.5610 15.7493 15.7493 16.2129 16.2129 16.3743 16.3743
16.9573 16.9573 17.2465 17.2465 17.5474 17.5474 17.6999 17.7000
17.7608 17.7608 18.0533 18.0533 18.3246 18.3247
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000 0.0000 ( 12550 PWs) bands (ev):
-71.0084 -71.0084 -71.0084 -71.0084 -70.7653 -70.7653 -70.7653 -70.7653
-39.8560 -39.8560 -39.8560 -39.8560 -39.6101 -39.6101 -39.6101 -39.6101
-35.4245 -35.4245 -35.4245 -35.4245 -35.3721 -35.3721 -35.3721 -35.3721
-35.1593 -35.1593 -35.1593 -35.1593 -35.1446 -35.1446 -35.1446 -35.1446
-22.1661 -22.1661 -22.1661 -22.1661 -10.6936 -10.6936 -10.6936 -10.6936
-10.6395 -10.6395 -10.6395 -10.6395 -10.5922 -10.5922 -10.5922 -10.5922
-10.5756 -10.5756 -10.5756 -10.5756 -7.7408 -7.7408 -7.7408 -7.7408
-7.6979 -7.6979 -7.6979 -7.6979 -7.6617 -7.6617 -7.6617 -7.6617
-7.6337 -7.6337 -7.6337 -7.6337 -7.6196 -7.6196 -7.6196 -7.6196
-7.6021 -7.6021 -7.6021 -7.6021 -4.9846 -4.9846 -4.9846 -4.9846
-3.8702 -3.8702 -3.8702 -3.8702 -3.8288 -3.8288 -3.8288 -3.8288
2.2337 2.2337 2.2337 2.2337 2.5268 2.5268 2.5268 2.5268
8.6454 8.6454 8.6454 8.6454 9.0960 9.0960 9.0960 9.0960
9.4094 9.4094 9.4094 9.4094 9.5651 9.5651 9.5651 9.5651
9.8023 9.8023 9.8023 9.8023 10.2945 10.2945 10.2945 10.2945
10.4772 10.4772 10.4772 10.4772 10.6569 10.6569 10.6569 10.6569
10.7555 10.7555 10.7555 10.7555 10.8556 10.8556 10.8556 10.8556
10.9466 10.9466 10.9466 10.9466 12.1671 12.1671 12.1671 12.1671
12.9558 12.9558 12.9558 12.9558 13.5281 13.5281 13.5281 13.5281
13.6436 13.6436 13.6436 13.6436 14.4661 14.4661 14.4661 14.4661
15.8606 15.8606 15.8606 15.8606 17.3435 17.3435 17.3435 17.3435
17.5805 17.5805 17.5805 17.5805 17.6643 17.6643 17.6643 17.6643
17.7897 17.7897 17.7897 17.7897 18.1496 18.1496
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0016 0.0016
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000 0.1517 ( 12532 PWs) bands (ev):
-71.0084 -71.0084 -71.0084 -71.0084 -70.7653 -70.7653 -70.7653 -70.7653
-39.8559 -39.8559 -39.8559 -39.8559 -39.6101 -39.6101 -39.6101 -39.6101
-35.4245 -35.4245 -35.4245 -35.4245 -35.3721 -35.3721 -35.3721 -35.3721
-35.1593 -35.1593 -35.1593 -35.1593 -35.1446 -35.1446 -35.1446 -35.1446
-22.1661 -22.1661 -22.1661 -22.1661 -10.6936 -10.6936 -10.6936 -10.6936
-10.6394 -10.6394 -10.6394 -10.6394 -10.5921 -10.5921 -10.5921 -10.5921
-10.5757 -10.5757 -10.5757 -10.5757 -7.7408 -7.7408 -7.7408 -7.7408
-7.6978 -7.6978 -7.6978 -7.6978 -7.6616 -7.6616 -7.6616 -7.6616
-7.6336 -7.6336 -7.6336 -7.6336 -7.6196 -7.6196 -7.6196 -7.6196
-7.6021 -7.6021 -7.6021 -7.6021 -4.9846 -4.9846 -4.9846 -4.9846
-3.8707 -3.8707 -3.8707 -3.8707 -3.8283 -3.8283 -3.8283 -3.8283
2.2461 2.2461 2.2461 2.2461 2.5129 2.5129 2.5129 2.5129
8.6243 8.6243 8.6243 8.6243 9.1462 9.1462 9.1462 9.1462
9.3661 9.3661 9.3661 9.3661 9.5812 9.5812 9.5812 9.5812
9.8217 9.8217 9.8217 9.8217 10.2946 10.2946 10.2946 10.2946
10.4707 10.4707 10.4707 10.4707 10.6587 10.6587 10.6587 10.6587
10.7482 10.7482 10.7482 10.7482 10.8287 10.8287 10.8287 10.8287
11.0881 11.0881 11.0881 11.0881 11.8962 11.8962 11.8962 11.8962
12.8899 12.8899 12.8899 12.8899 13.3040 13.3040 13.3040 13.3040
14.1698 14.1698 14.1698 14.1698 14.8289 14.8289 14.8289 14.8289
15.8564 15.8564 15.8564 15.8564 16.5379 16.5379 16.5379 16.5379
16.8777 16.8777 16.8777 16.8777 17.6877 17.6877 17.6877 17.6877
18.1829 18.1829 18.1830 18.1830 18.6982 18.6982
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500-0.0000 ( 12530 PWs) bands (ev):
-71.0084 -71.0084 -71.0084 -71.0084 -70.7657 -70.7657 -70.7649 -70.7649
-39.8560 -39.8560 -39.8559 -39.8559 -39.6122 -39.6122 -39.6079 -39.6079
-35.4247 -35.4247 -35.4244 -35.4244 -35.3722 -35.3722 -35.3720 -35.3720
-35.1654 -35.1654 -35.1551 -35.1551 -35.1450 -35.1450 -35.1423 -35.1423
-22.1662 -22.1662 -22.1661 -22.1661 -10.7092 -10.7092 -10.6833 -10.6833
-10.6405 -10.6405 -10.6356 -10.6356 -10.5930 -10.5930 -10.5911 -10.5911
-10.5766 -10.5766 -10.5747 -10.5747 -7.7793 -7.7793 -7.7502 -7.7502
-7.6847 -7.6847 -7.6842 -7.6842 -7.6648 -7.6648 -7.6350 -7.6350
-7.6339 -7.6339 -7.6320 -7.6320 -7.6211 -7.6211 -7.6179 -7.6179
-7.6045 -7.6045 -7.5990 -7.5990 -4.9858 -4.9858 -4.9807 -4.9807
-3.8594 -3.8594 -3.8489 -3.8489 -3.8436 -3.8436 -3.8416 -3.8416
1.6431 1.6431 2.3103 2.3103 2.6306 2.6306 3.1756 3.1756
8.0883 8.0883 8.4984 8.4984 8.8898 8.8898 9.0161 9.0161
9.2938 9.2938 9.3626 9.3626 9.6251 9.6251 9.7090 9.7090
9.7993 9.7993 9.9322 9.9322 10.0657 10.0657 10.2557 10.2557
10.3970 10.3970 10.5156 10.5156 10.6289 10.6289 10.7424 10.7424
10.8119 10.8119 10.9469 10.9469 11.0085 11.0085 11.1078 11.1078
11.2659 11.2659 11.4478 11.4478 11.6595 11.6595 12.2484 12.2484
12.3628 12.3628 12.6278 12.6278 12.7591 12.7591 13.4317 13.4317
13.8280 13.8280 14.0863 14.0863 14.3507 14.3507 16.1929 16.1929
16.3606 16.3606 16.5085 16.5085 16.5848 16.5848 16.9263 16.9263
17.0470 17.0470 17.3611 17.3611 17.5200 17.5200 17.9722 17.9722
18.2270 18.2270 18.4119 18.4119 18.7427 18.7428
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6575 0.6575
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500 0.1517 ( 12541 PWs) bands (ev):
-71.0085 -71.0085 -71.0084 -71.0084 -70.7657 -70.7657 -70.7649 -70.7649
-39.8560 -39.8560 -39.8559 -39.8559 -39.6122 -39.6122 -39.6079 -39.6079
-35.4247 -35.4247 -35.4244 -35.4244 -35.3722 -35.3722 -35.3720 -35.3720
-35.1654 -35.1654 -35.1551 -35.1551 -35.1450 -35.1450 -35.1423 -35.1423
-22.1661 -22.1661 -22.1661 -22.1661 -10.7093 -10.7093 -10.6833 -10.6833
-10.6405 -10.6405 -10.6356 -10.6356 -10.5930 -10.5930 -10.5912 -10.5912
-10.5766 -10.5766 -10.5747 -10.5747 -7.7794 -7.7794 -7.7503 -7.7503
-7.6847 -7.6847 -7.6842 -7.6842 -7.6648 -7.6648 -7.6351 -7.6351
-7.6341 -7.6341 -7.6319 -7.6319 -7.6212 -7.6212 -7.6178 -7.6178
-7.6045 -7.6045 -7.5990 -7.5990 -4.9846 -4.9846 -4.9819 -4.9819
-3.8574 -3.8574 -3.8521 -3.8521 -3.8426 -3.8426 -3.8413 -3.8413
1.6568 1.6568 2.2752 2.2752 2.6522 2.6522 3.1756 3.1756
8.0314 8.0314 8.5152 8.5152 8.8936 8.8936 9.0123 9.0123
9.3181 9.3181 9.4257 9.4257 9.5678 9.5678 9.6900 9.6900
9.7645 9.7645 9.9188 9.9188 10.1419 10.1419 10.2679 10.2679
10.4271 10.4271 10.5290 10.5290 10.6266 10.6266 10.7955 10.7955
10.8141 10.8141 10.9541 10.9541 11.0629 11.0629 11.1204 11.1204
11.2553 11.2553 11.2985 11.2985 11.7799 11.7799 12.0940 12.0940
12.3374 12.3374 12.6406 12.6406 12.8243 12.8243 13.4247 13.4247
13.6752 13.6752 14.0882 14.0882 14.3615 14.3615 16.0870 16.0870
16.3733 16.3733 16.6520 16.6520 16.8598 16.8598 17.0007 17.0007
17.1389 17.1389 17.3435 17.3435 17.6113 17.6113 17.8209 17.8209
17.9967 17.9967 18.2676 18.2676 18.6049 18.6049
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7624 0.7624
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5000 0.0000 ( 12540 PWs) bands (ev):
-71.0084 -71.0084 -71.0084 -71.0084 -70.7653 -70.7653 -70.7653 -70.7653
-39.8560 -39.8560 -39.8559 -39.8559 -39.6101 -39.6101 -39.6100 -39.6100
-35.4246 -35.4246 -35.4245 -35.4245 -35.3722 -35.3722 -35.3721 -35.3721
-35.1610 -35.1610 -35.1610 -35.1610 -35.1430 -35.1430 -35.1429 -35.1429
-22.1656 -22.1656 -22.1656 -22.1656 -10.6977 -10.6977 -10.6970 -10.6970
-10.6380 -10.6380 -10.6366 -10.6366 -10.5938 -10.5938 -10.5926 -10.5926
-10.5760 -10.5760 -10.5748 -10.5748 -7.7580 -7.7580 -7.7565 -7.7565
-7.6997 -7.6997 -7.6991 -7.6991 -7.6453 -7.6453 -7.6443 -7.6443
-7.6354 -7.6354 -7.6343 -7.6343 -7.6208 -7.6208 -7.6192 -7.6192
-7.6021 -7.6021 -7.6014 -7.6014 -4.9874 -4.9874 -4.9859 -4.9859
-3.8633 -3.8633 -3.8631 -3.8631 -3.8432 -3.8432 -3.8425 -3.8425
2.4028 2.4028 2.4029 2.4029 2.5882 2.5882 2.5949 2.5949
8.3279 8.3279 8.3605 8.3605 8.4833 8.4833 8.6782 8.6782
9.5302 9.5302 9.5497 9.5497 9.7600 9.7600 9.8030 9.8030
9.9053 9.9053 9.9963 9.9963 10.3058 10.3058 10.3501 10.3501
10.4815 10.4815 10.5724 10.5724 10.6481 10.6481 10.6618 10.6618
10.7629 10.7629 10.8107 10.8107 10.8977 10.8977 10.9666 10.9666
11.0430 11.0430 11.0474 11.0474 11.5745 11.5745 11.6497 11.6497
12.2749 12.2749 12.2968 12.2968 12.9406 12.9406 13.0017 13.0017
13.2392 13.2392 13.2465 13.2465 15.6043 15.6043 15.6472 15.6472
16.6844 16.6844 16.7146 16.7146 17.1101 17.1101 17.2014 17.2014
17.6103 17.6103 17.6504 17.6504 17.8272 17.8272 17.8728 17.8728
18.3243 18.3243 18.3491 18.3491 18.9217 18.9217
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.2500-0.5000 0.1517 ( 12532 PWs) bands (ev):
-71.0084 -71.0084 -71.0084 -71.0084 -70.7653 -70.7653 -70.7653 -70.7653
-39.8560 -39.8560 -39.8559 -39.8559 -39.6101 -39.6101 -39.6100 -39.6100
-35.4246 -35.4246 -35.4245 -35.4245 -35.3722 -35.3722 -35.3721 -35.3721
-35.1610 -35.1610 -35.1610 -35.1610 -35.1430 -35.1430 -35.1429 -35.1429
-22.1656 -22.1656 -22.1656 -22.1656 -10.6977 -10.6977 -10.6970 -10.6970
-10.6379 -10.6379 -10.6366 -10.6366 -10.5938 -10.5938 -10.5925 -10.5925
-10.5760 -10.5760 -10.5748 -10.5748 -7.7580 -7.7580 -7.7565 -7.7565
-7.6996 -7.6996 -7.6991 -7.6991 -7.6452 -7.6452 -7.6443 -7.6443
-7.6355 -7.6355 -7.6342 -7.6342 -7.6207 -7.6207 -7.6191 -7.6191
-7.6021 -7.6021 -7.6014 -7.6014 -4.9874 -4.9874 -4.9859 -4.9859
-3.8636 -3.8636 -3.8635 -3.8635 -3.8428 -3.8428 -3.8420 -3.8420
2.4117 2.4117 2.4123 2.4123 2.5788 2.5788 2.5861 2.5861
8.2303 8.2303 8.3025 8.3025 8.5709 8.5709 8.7085 8.7085
9.5578 9.5578 9.5841 9.5841 9.7314 9.7314 9.7900 9.7900
9.9506 9.9506 10.0083 10.0083 10.3243 10.3243 10.3360 10.3360
10.4493 10.4493 10.5725 10.5725 10.6343 10.6343 10.6377 10.6377
10.7973 10.7973 10.8164 10.8164 10.9788 10.9788 10.9838 10.9838
11.0754 11.0754 11.0873 11.0873 11.5771 11.5771 11.6235 11.6235
12.0926 12.0926 12.1691 12.1691 12.8742 12.8742 12.9632 12.9632
13.3474 13.3474 13.4456 13.4456 15.7370 15.7370 15.7944 15.7944
16.3929 16.3929 16.3971 16.3971 17.0895 17.0895 17.1074 17.1074
17.5938 17.5938 17.6141 17.6141 17.9327 17.9327 17.9790 17.9790
18.3880 18.3880 18.5090 18.5090 18.7732 18.7732
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9989 0.9989 0.4092 0.4092 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.0000 ( 12576 PWs) bands (ev):
-71.0085 -71.0085 -71.0085 -71.0085 -70.7653 -70.7653 -70.7653 -70.7653
-39.8560 -39.8560 -39.8560 -39.8560 -39.6101 -39.6101 -39.6101 -39.6101
-35.4245 -35.4245 -35.4245 -35.4245 -35.3722 -35.3722 -35.3722 -35.3722
-35.1624 -35.1624 -35.1624 -35.1624 -35.1416 -35.1416 -35.1416 -35.1416
-22.1652 -22.1652 -22.1652 -22.1652 -10.7009 -10.7009 -10.7009 -10.7009
-10.6356 -10.6356 -10.6356 -10.6356 -10.5944 -10.5944 -10.5944 -10.5944
-10.5752 -10.5752 -10.5752 -10.5752 -7.7698 -7.7698 -7.7698 -7.7698
-7.7008 -7.7008 -7.7008 -7.7008 -7.6367 -7.6367 -7.6367 -7.6367
-7.6322 -7.6322 -7.6322 -7.6322 -7.6200 -7.6200 -7.6200 -7.6200
-7.6012 -7.6012 -7.6012 -7.6012 -4.9889 -4.9889 -4.9889 -4.9889
-3.8620 -3.8620 -3.8620 -3.8620 -3.8505 -3.8505 -3.8505 -3.8505
2.6101 2.6101 2.6101 2.6101 2.6434 2.6434 2.6434 2.6434
7.7216 7.7216 7.7216 7.7216 8.4262 8.4262 8.4262 8.4262
9.6960 9.6960 9.6960 9.6960 9.9987 9.9987 9.9987 9.9987
10.1594 10.1594 10.1594 10.1594 10.4340 10.4340 10.4340 10.4340
10.6046 10.6046 10.6046 10.6046 10.6652 10.6652 10.6652 10.6652
10.9077 10.9077 10.9077 10.9077 10.9767 10.9767 10.9767 10.9767
11.2009 11.2009 11.2009 11.2009 11.3180 11.3180 11.3180 11.3180
11.7053 11.7053 11.7053 11.7053 12.3341 12.3341 12.3341 12.3341
12.6397 12.6397 12.6397 12.6397 16.8934 16.8934 16.8934 16.8934
16.9254 16.9254 16.9254 16.9254 17.1879 17.1879 17.1879 17.1879
17.7377 17.7377 17.7377 17.7377 18.0360 18.0360 18.0360 18.0360
18.8761 18.8761 18.8761 18.8761 19.2905 19.2906
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.1517 ( 12568 PWs) bands (ev):
-71.0085 -71.0085 -71.0085 -71.0085 -70.7653 -70.7653 -70.7653 -70.7653
-39.8560 -39.8560 -39.8560 -39.8560 -39.6101 -39.6101 -39.6101 -39.6101
-35.4245 -35.4245 -35.4245 -35.4245 -35.3722 -35.3722 -35.3722 -35.3722
-35.1624 -35.1624 -35.1624 -35.1624 -35.1416 -35.1416 -35.1416 -35.1416
-22.1652 -22.1652 -22.1652 -22.1652 -10.7009 -10.7009 -10.7009 -10.7009
-10.6355 -10.6355 -10.6355 -10.6355 -10.5944 -10.5944 -10.5944 -10.5944
-10.5752 -10.5752 -10.5752 -10.5752 -7.7698 -7.7698 -7.7698 -7.7698
-7.7008 -7.7008 -7.7008 -7.7008 -7.6366 -7.6366 -7.6366 -7.6366
-7.6325 -7.6325 -7.6325 -7.6325 -7.6199 -7.6199 -7.6199 -7.6199
-7.6012 -7.6012 -7.6012 -7.6012 -4.9889 -4.9889 -4.9889 -4.9889
-3.8617 -3.8617 -3.8617 -3.8617 -3.8508 -3.8508 -3.8508 -3.8508
2.6112 2.6112 2.6112 2.6112 2.6437 2.6437 2.6437 2.6437
7.6955 7.6955 7.6955 7.6955 8.4285 8.4285 8.4285 8.4285
9.7191 9.7191 9.7191 9.7191 10.0091 10.0091 10.0091 10.0091
10.1526 10.1526 10.1526 10.1526 10.4229 10.4229 10.4229 10.4229
10.5751 10.5751 10.5751 10.5751 10.7267 10.7267 10.7267 10.7267
10.8943 10.8943 10.8943 10.8943 10.9380 10.9380 10.9380 10.9380
11.1879 11.1879 11.1879 11.1879 11.3613 11.3613 11.3613 11.3613
11.7721 11.7721 11.7721 11.7721 12.3408 12.3408 12.3408 12.3408
12.6281 12.6281 12.6281 12.6281 16.0917 16.0917 16.0917 16.0917
17.0681 17.0681 17.0681 17.0681 17.6427 17.6427 17.6427 17.6427
17.7170 17.7170 17.7170 17.7170 18.3792 18.3792 18.3792 18.3792
18.8177 18.8177 18.8177 18.8177 19.2999 19.2999
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 13.4406 ev
! total energy = -1797.89560069 Ry
Harris-Foulkes estimate = -1797.89560069 Ry
estimated scf accuracy < 4.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -819.77310452 Ry
hartree contribution = 490.76607363 Ry
xc contribution = -290.00150161 Ry
ewald contribution = -1178.88654783 Ry
smearing contrib. (-TS) = -0.00052037 Ry
convergence has been achieved in 14 iterations
Writing output data file SrxBiPdx2.save
init_run : 4.01s CPU 4.30s WALL ( 1 calls)
electrons : 176.31s CPU 181.03s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.26s CPU 3.30s WALL ( 1 calls)
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 149.95s CPU 151.21s WALL ( 14 calls)
sum_band : 22.64s CPU 24.22s WALL ( 14 calls)
v_of_rho : 0.22s CPU 0.22s WALL ( 15 calls)
v_h : 0.03s CPU 0.02s WALL ( 15 calls)
v_xc : 0.20s CPU 0.20s WALL ( 15 calls)
newd : 3.34s CPU 5.30s WALL ( 15 calls)
mix_rho : 0.15s CPU 0.15s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.19s CPU 0.20s WALL ( 348 calls)
cegterg : 145.77s CPU 146.88s WALL ( 168 calls)
Called by sum_band:
sum_band:bec : 2.15s CPU 2.18s WALL ( 168 calls)
addusdens : 2.38s CPU 3.76s WALL ( 14 calls)
Called by *egterg:
h_psi : 84.63s CPU 85.71s WALL ( 742 calls)
s_psi : 8.71s CPU 8.65s WALL ( 742 calls)
g_psi : 0.12s CPU 0.10s WALL ( 562 calls)
cdiaghg : 39.67s CPU 39.85s WALL ( 730 calls)
cegterg:over : 6.17s CPU 6.13s WALL ( 562 calls)
cegterg:upda : 4.20s CPU 4.16s WALL ( 562 calls)
cegterg:last : 1.85s CPU 1.83s WALL ( 168 calls)
cdiaghg:chol : 1.68s CPU 1.74s WALL ( 730 calls)
cdiaghg:inve : 1.40s CPU 1.41s WALL ( 730 calls)
cdiaghg:para : 3.00s CPU 3.07s WALL ( 1460 calls)
Called by h_psi:
h_psi:vloc : 70.99s CPU 71.97s WALL ( 742 calls)
h_psi:vnl : 13.54s CPU 13.60s WALL ( 742 calls)
add_vuspsi : 6.83s CPU 6.84s WALL ( 742 calls)
General routines
calbec : 9.26s CPU 9.31s WALL ( 910 calls)
fft : 0.84s CPU 0.84s WALL ( 449 calls)
ffts : 0.05s CPU 0.05s WALL ( 116 calls)
fftw : 81.12s CPU 82.14s WALL ( 363544 calls)
interpolate : 0.20s CPU 0.20s WALL ( 116 calls)
Parallel routines
fft_scatter : 55.10s CPU 56.43s WALL ( 364109 calls)
PWSCF : 3m 9.83s CPU 3m17.73s WALL
This run was terminated on: 23:28:51 30Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=