Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:18:45
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 235 69 19 14297 2265 333
Max 236 70 20 14301 2299 337
Sum 8467 2503 685 514783 82243 12039
bravais-lattice index = 14
lattice parameter (alat) = 13.8702 a.u.
unit-cell volume = 1886.8118 (a.u.)^3
number of atoms/cell = 22
number of atomic types = 3
number of electrons = 184.00
number of Kohn-Sham states= 220
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 639.0000 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)= 13.870151 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Cd read from file:
/users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 1d41bce1441572f114805845d9d822b0
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1239 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Ta read from file:
/users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1273 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
Cd 12.00 112.41100 Cd( 1.00)
O 6.00 15.99940 O( 1.00)
Ta 13.00 180.94790 Ta( 1.00)
12 Sym. Ops., with inversion, found (10 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 )
( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( -1 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.5000000 )
( 1 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 )
( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 )
( -1 1 0 ) ( 0.0000000 )
( 0 1 -1 ) ( 0.5000000 )
cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 -1 1 ) ( 0.0000000 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250
k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500
k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500
k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500
k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500
k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750
k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500
k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750
k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000
k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500
k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500
k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500
k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500
k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500
k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750
k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500
k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750
k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000
k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500
k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500
Dense grid: 514783 G-vectors FFT dimensions: ( 120, 120, 120)
Smooth grid: 82243 G-vectors FFT dimensions: ( 64, 64, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.00 Mb ( 596, 220)
NL pseudopotentials 2.13 Mb ( 298, 468)
Each V/rho on FFT grid 0.88 Mb ( 57600)
Each G-vector array 0.11 Mb ( 14301)
G-vector shells 0.02 Mb ( 1994)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 8.00 Mb ( 596, 880)
Each subspace H/S matrix 0.74 Mb ( 220, 220)
Each <psi_i|beta_j> matrix 3.14 Mb ( 468, 2, 220)
Arrays for rho mixing 7.03 Mb ( 57600, 8)
Initial potential from superposition of free atoms
starting charge 183.98122, renormalised to 184.00000
Starting wfc are 264 randomized atomic wfcs
total cpu time spent up to now is 11.0 secs
per-process dynamical memory: 4.4 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 29.1 secs
total energy = -1414.37639451 Ry
Harris-Foulkes estimate = -1420.85331908 Ry
estimated scf accuracy < 8.46206333 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.60E-03, avg # of iterations = 5.0
total cpu time spent up to now is 64.8 secs
total energy = -1408.44756511 Ry
Harris-Foulkes estimate = -1425.76499422 Ry
estimated scf accuracy < 55.94985513 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.60E-03, avg # of iterations = 4.2
total cpu time spent up to now is 92.8 secs
total energy = -1418.83198246 Ry
Harris-Foulkes estimate = -1420.46935723 Ry
estimated scf accuracy < 4.84920293 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.64E-03, avg # of iterations = 1.8
total cpu time spent up to now is 110.2 secs
total energy = -1419.05888903 Ry
Harris-Foulkes estimate = -1419.25448024 Ry
estimated scf accuracy < 0.84955529 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.62E-04, avg # of iterations = 6.0
total cpu time spent up to now is 141.8 secs
total energy = -1419.24627145 Ry
Harris-Foulkes estimate = -1419.30855552 Ry
estimated scf accuracy < 0.27604498 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.50E-04, avg # of iterations = 1.1
total cpu time spent up to now is 158.3 secs
total energy = -1419.21260922 Ry
Harris-Foulkes estimate = -1419.25597669 Ry
estimated scf accuracy < 0.11674384 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.34E-05, avg # of iterations = 5.2
total cpu time spent up to now is 184.9 secs
total energy = -1419.24179066 Ry
Harris-Foulkes estimate = -1419.24649676 Ry
estimated scf accuracy < 0.02603774 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-05, avg # of iterations = 3.0
total cpu time spent up to now is 203.5 secs
total energy = -1419.23709252 Ry
Harris-Foulkes estimate = -1419.24253869 Ry
estimated scf accuracy < 0.01515807 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.24E-06, avg # of iterations = 4.5
total cpu time spent up to now is 227.7 secs
total energy = -1419.23952685 Ry
Harris-Foulkes estimate = -1419.23969944 Ry
estimated scf accuracy < 0.00063586 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.46E-07, avg # of iterations = 6.1
total cpu time spent up to now is 258.6 secs
total energy = -1419.23968617 Ry
Harris-Foulkes estimate = -1419.23972588 Ry
estimated scf accuracy < 0.00010893 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.92E-08, avg # of iterations = 3.5
total cpu time spent up to now is 279.0 secs
total energy = -1419.23969964 Ry
Harris-Foulkes estimate = -1419.23972746 Ry
estimated scf accuracy < 0.00007925 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.31E-08, avg # of iterations = 2.1
total cpu time spent up to now is 296.5 secs
total energy = -1419.23970256 Ry
Harris-Foulkes estimate = -1419.23970630 Ry
estimated scf accuracy < 0.00001129 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.14E-09, avg # of iterations = 4.0
total cpu time spent up to now is 322.3 secs
total energy = -1419.23970876 Ry
Harris-Foulkes estimate = -1419.23970890 Ry
estimated scf accuracy < 0.00000192 Ry
iteration # 14 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-09, avg # of iterations = 1.8
total cpu time spent up to now is 339.6 secs
total energy = -1419.23970838 Ry
Harris-Foulkes estimate = -1419.23970883 Ry
estimated scf accuracy < 0.00000150 Ry
iteration # 15 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.13E-10, avg # of iterations = 3.0
total cpu time spent up to now is 358.5 secs
total energy = -1419.23970846 Ry
Harris-Foulkes estimate = -1419.23970852 Ry
estimated scf accuracy < 0.00000019 Ry
iteration # 16 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-10, avg # of iterations = 4.0
total cpu time spent up to now is 384.1 secs
total energy = -1419.23970852 Ry
Harris-Foulkes estimate = -1419.23970852 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 17 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.22E-12, avg # of iterations = 2.9
total cpu time spent up to now is 403.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10177 PWs) bands (ev):
-58.6695 -58.6695 -58.6653 -58.6653 -58.6652 -58.6652 -58.6652 -58.6652
-31.5698 -31.5698 -31.5697 -31.5697 -31.5566 -31.5566 -31.5283 -31.5283
-23.0274 -23.0274 -23.0273 -23.0273 -23.0203 -23.0203 -23.0202 -23.0202
-22.8727 -22.8727 -22.8726 -22.8726 -22.8229 -22.8229 -22.8229 -22.8229
-9.0666 -9.0666 -8.4685 -8.4685 -8.4679 -8.4679 -8.4679 -8.4679
-8.1773 -8.1773 -8.1773 -8.1773 -7.5182 -7.5182 -7.5181 -7.5181
-7.1796 -7.1796 -7.1281 -7.1281 -7.1281 -7.1281 -7.1167 -7.1167
-6.9203 -6.9203 -6.5927 -6.5927 2.2366 2.2366 2.2366 2.2366
2.3606 2.3606 2.3606 2.3606 2.4282 2.4282 2.4688 2.4688
2.4688 2.4688 2.6701 2.6701 2.7678 2.7678 2.8921 2.8921
2.9037 2.9037 2.9037 2.9037 3.0123 3.0123 3.0123 3.0123
3.0807 3.0807 3.2120 3.2120 3.2120 3.2120 3.3585 3.3585
3.4433 3.4433 3.4433 3.4433 3.8209 3.8209 3.8209 3.8209
3.9452 3.9452 3.9510 3.9510 3.9510 3.9510 4.0204 4.0204
4.0729 4.0729 4.2459 4.2459 4.2459 4.2459 4.5467 4.5467
5.7593 5.7593 5.7635 5.7635 5.9519 5.9519 5.9519 5.9519
6.2534 6.2534 6.3071 6.3071 6.3071 6.3071 6.7296 6.7296
6.7296 6.7296 7.0747 7.0747 7.0747 7.0747 7.1484 7.1484
7.1986 7.1986 7.1986 7.1986 7.3647 7.3647 7.4373 7.4373
7.4373 7.4373 7.4666 7.4666 7.4925 7.4925 7.4925 7.4925
7.5178 7.5178 7.5178 7.5178 7.5478 7.5478 7.7104 7.7104
7.8379 7.8379 7.8379 7.8379 8.1282 8.1282 8.2593 8.2593
8.2593 8.2593 8.3337 8.3337 8.3337 8.3337 8.4036 8.4036
10.7376 10.7376 12.2576 12.2576 12.2576 12.2576 12.3116 12.3116
12.6501 12.6501 12.6502 12.6502 12.9944 12.9944 13.0535 13.0535
13.0535 13.0535 13.5841 13.5841 13.5841 13.5841 13.7171 13.7171
13.8422 13.8422 15.8795 15.8795 15.8795 15.8795 15.8850 15.8850
16.1004 16.1004 17.2944 17.2945
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.0000 0.3062 ( 10252 PWs) bands (ev):
-58.6692 -58.6692 -58.6658 -58.6658 -58.6652 -58.6652 -58.6652 -58.6652
-31.5697 -31.5697 -31.5661 -31.5661 -31.5565 -31.5565 -31.5323 -31.5323
-23.0263 -23.0263 -23.0205 -23.0205 -23.0053 -23.0053 -22.9950 -22.9950
-22.8910 -22.8910 -22.8739 -22.8739 -22.8503 -22.8503 -22.8281 -22.8281
-8.9571 -8.9571 -8.4170 -8.4170 -8.4056 -8.4056 -8.4016 -8.4016
-8.1153 -8.1153 -8.0969 -8.0969 -7.6315 -7.6315 -7.5608 -7.5608
-7.3711 -7.3711 -7.2630 -7.2630 -7.1857 -7.1857 -7.1413 -7.1413
-6.8735 -6.8735 -6.6313 -6.6313 2.2582 2.2582 2.3147 2.3147
2.4053 2.4053 2.4331 2.4331 2.4856 2.4856 2.4899 2.4899
2.4972 2.4972 2.7342 2.7342 2.8476 2.8476 2.8986 2.8986
2.9838 2.9838 2.9997 2.9997 3.0386 3.0386 3.0590 3.0590
3.1081 3.1081 3.2255 3.2255 3.2313 3.2313 3.3946 3.3946
3.4076 3.4076 3.4699 3.4699 3.7645 3.7645 3.8632 3.8632
3.8830 3.8830 4.0940 4.0940 4.1446 4.1446 4.1710 4.1710
4.1741 4.1741 4.2916 4.2916 4.3599 4.3599 4.4214 4.4214
5.4288 5.4288 5.5881 5.5881 5.6855 5.6855 5.8666 5.8666
6.1573 6.1573 6.1753 6.1753 6.2238 6.2238 6.2344 6.2344
6.3511 6.3511 6.8160 6.8160 6.8823 6.8823 6.9459 6.9459
6.9992 6.9992 7.0880 7.0880 7.1046 7.1046 7.2445 7.2445
7.2557 7.2557 7.3613 7.3613 7.5891 7.5891 7.6892 7.6892
7.7479 7.7479 7.7901 7.7901 7.8065 7.8065 7.8398 7.8398
7.9401 7.9401 8.0067 8.0067 8.1098 8.1098 8.1733 8.1733
8.1792 8.1792 8.3335 8.3335 8.6274 8.6274 8.6647 8.6647
11.3827 11.3827 12.3452 12.3452 12.5357 12.5357 12.5512 12.5512
12.7189 12.7189 12.7683 12.7683 12.9404 12.9404 13.1194 13.1194
13.1745 13.1745 13.4595 13.4595 13.6974 13.6974 13.8119 13.8119
13.9177 13.9177 15.4278 15.4278 15.7045 15.7045 15.8429 15.8429
16.5634 16.5634 16.9526 16.9526
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.0000-0.6124 ( 10272 PWs) bands (ev):
-58.6685 -58.6685 -58.6664 -58.6664 -58.6652 -58.6652 -58.6652 -58.6652
-31.5697 -31.5697 -31.5614 -31.5614 -31.5562 -31.5562 -31.5373 -31.5373
-23.0262 -23.0262 -23.0207 -23.0207 -22.9649 -22.9649 -22.9460 -22.9460
-22.9294 -22.9294 -22.9048 -22.9048 -22.8707 -22.8707 -22.8315 -22.8315
-8.8439 -8.8439 -8.3706 -8.3706 -8.3521 -8.3521 -8.2579 -8.2579
-7.9811 -7.9811 -7.8193 -7.8193 -7.7957 -7.7957 -7.7838 -7.7838
-7.7121 -7.7121 -7.3858 -7.3858 -7.2160 -7.2160 -7.1536 -7.1536
-6.8175 -6.8175 -6.6840 -6.6840 2.2802 2.2802 2.4266 2.4266
2.4400 2.4400 2.4736 2.4736 2.5092 2.5092 2.5127 2.5127
2.5466 2.5466 2.7775 2.7775 2.8913 2.8913 2.9177 2.9177
3.0539 3.0539 3.0604 3.0604 3.0856 3.0856 3.1352 3.1352
3.1388 3.1388 3.2345 3.2345 3.2595 3.2595 3.3570 3.3570
3.4157 3.4157 3.5861 3.5861 3.6739 3.6739 3.7864 3.7864
3.8002 3.8002 3.9235 3.9235 4.2831 4.2831 4.4638 4.4638
4.5070 4.5070 4.9425 4.9425 5.0008 5.0008 5.0164 5.0164
5.0379 5.0379 5.0544 5.0544 5.1272 5.1272 5.1279 5.1279
5.3985 5.3985 5.4685 5.4685 6.3797 6.3797 6.4300 6.4300
6.4430 6.4430 6.4627 6.4627 6.4743 6.4743 6.5711 6.5711
6.7123 6.7123 7.0150 7.0150 7.0490 7.0490 7.2257 7.2257
7.2605 7.2605 7.2797 7.2797 7.6425 7.6425 7.6620 7.6620
7.8635 7.8635 7.8807 7.8807 7.8813 7.8813 7.8831 7.8831
8.1853 8.1853 8.2123 8.2123 8.2230 8.2230 8.2463 8.2463
8.2642 8.2642 8.4360 8.4360 8.7741 8.7741 8.8132 8.8132
12.3060 12.3060 12.3466 12.3466 12.4703 12.4703 12.6637 12.6637
12.7113 12.7113 12.7529 12.7529 13.0062 13.0062 13.1704 13.1704
13.3476 13.3476 13.4240 13.4240 13.9025 13.9025 13.9896 13.9896
14.0643 14.0643 15.0300 15.0300 15.4862 15.4862 15.5450 15.5450
16.3943 16.3943 16.9961 17.0859
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.2887-0.1021 ( 10252 PWs) bands (ev):
-58.6692 -58.6692 -58.6657 -58.6657 -58.6653 -58.6653 -58.6652 -58.6652
-31.5698 -31.5698 -31.5661 -31.5661 -31.5565 -31.5565 -31.5323 -31.5323
-23.0263 -23.0263 -23.0205 -23.0205 -23.0053 -23.0053 -22.9950 -22.9950
-22.8909 -22.8909 -22.8740 -22.8740 -22.8503 -22.8503 -22.8282 -22.8282
-8.9571 -8.9571 -8.4170 -8.4170 -8.4056 -8.4056 -8.4016 -8.4016
-8.1153 -8.1153 -8.0969 -8.0969 -7.6315 -7.6315 -7.5608 -7.5608
-7.3711 -7.3711 -7.2630 -7.2630 -7.1857 -7.1857 -7.1413 -7.1413
-6.8735 -6.8735 -6.6313 -6.6313 2.2582 2.2582 2.3147 2.3147
2.4053 2.4053 2.4331 2.4331 2.4856 2.4856 2.4898 2.4898
2.4972 2.4972 2.7342 2.7342 2.8476 2.8476 2.8986 2.8986
2.9838 2.9838 2.9997 2.9997 3.0386 3.0386 3.0590 3.0590
3.1081 3.1081 3.2255 3.2255 3.2313 3.2313 3.3946 3.3946
3.4076 3.4076 3.4699 3.4699 3.7645 3.7645 3.8631 3.8631
3.8830 3.8830 4.0940 4.0940 4.1446 4.1446 4.1710 4.1710
4.1741 4.1741 4.2916 4.2916 4.3599 4.3599 4.4215 4.4215
5.4288 5.4288 5.5881 5.5881 5.6855 5.6855 5.8666 5.8666
6.1573 6.1573 6.1753 6.1753 6.2238 6.2238 6.2344 6.2344
6.3511 6.3511 6.8160 6.8160 6.8823 6.8823 6.9459 6.9459
6.9992 6.9992 7.0880 7.0880 7.1046 7.1046 7.2445 7.2445
7.2557 7.2557 7.3613 7.3613 7.5891 7.5891 7.6892 7.6892
7.7479 7.7479 7.7901 7.7901 7.8065 7.8065 7.8398 7.8398
7.9401 7.9401 8.0067 8.0067 8.1098 8.1098 8.1733 8.1733
8.1792 8.1792 8.3335 8.3335 8.6274 8.6274 8.6647 8.6647
11.3827 11.3827 12.3452 12.3452 12.5357 12.5357 12.5512 12.5512
12.7189 12.7189 12.7683 12.7683 12.9404 12.9404 13.1194 13.1194
13.1745 13.1745 13.4594 13.4594 13.6974 13.6974 13.8119 13.8119
13.9178 13.9178 15.4278 15.4278 15.7045 15.7045 15.8429 15.8429
16.5634 16.5634 16.9526 16.9526
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.2887 0.2041 ( 10253 PWs) bands (ev):
-58.6690 -58.6690 -58.6659 -58.6659 -58.6652 -58.6652 -58.6652 -58.6652
-31.5685 -31.5685 -31.5666 -31.5666 -31.5557 -31.5557 -31.5339 -31.5339
-23.0181 -23.0181 -23.0180 -23.0180 -22.9990 -22.9990 -22.9969 -22.9969
-22.8889 -22.8889 -22.8820 -22.8820 -22.8468 -22.8468 -22.8420 -22.8420
-8.9069 -8.9069 -8.4845 -8.4845 -8.3368 -8.3368 -8.3259 -8.3259
-8.1255 -8.1255 -8.0696 -8.0696 -7.6261 -7.6261 -7.6131 -7.6131
-7.3670 -7.3670 -7.3375 -7.3375 -7.2146 -7.2146 -7.1829 -7.1829
-6.8576 -6.8576 -6.6453 -6.6453 2.2926 2.2926 2.3123 2.3123
2.4286 2.4286 2.4508 2.4508 2.4907 2.4907 2.4928 2.4928
2.5212 2.5212 2.7620 2.7620 2.8667 2.8667 2.9151 2.9151
3.0178 3.0178 3.0341 3.0341 3.0375 3.0375 3.0837 3.0837
3.1122 3.1122 3.2122 3.2122 3.2470 3.2470 3.3961 3.3961
3.4143 3.4143 3.4642 3.4642 3.7444 3.7444 3.7485 3.7485
4.1150 4.1150 4.1228 4.1228 4.1554 4.1554 4.2119 4.2119
4.2872 4.2872 4.3095 4.3095 4.3574 4.3574 4.3724 4.3724
5.4325 5.4325 5.5001 5.5001 5.5923 5.5923 5.6923 5.6923
5.7870 5.7870 6.2264 6.2264 6.2984 6.2984 6.3706 6.3706
6.4681 6.4681 6.4870 6.4870 6.5633 6.5633 6.7802 6.7802
6.9112 6.9112 7.1497 7.1497 7.1652 7.1652 7.2391 7.2391
7.3859 7.3859 7.4692 7.4692 7.4722 7.4722 7.5599 7.5599
7.7257 7.7257 7.7398 7.7398 7.7974 7.7974 7.8094 7.8094
8.1098 8.1098 8.1235 8.1235 8.1343 8.1343 8.2271 8.2271
8.2367 8.2367 8.5576 8.5576 8.5772 8.5772 8.6727 8.6727
11.4984 11.4984 12.4660 12.4660 12.5486 12.5486 12.6029 12.6029
12.7832 12.7832 12.8580 12.8580 12.9108 12.9108 13.0981 13.0981
13.2093 13.2093 13.3530 13.3530 13.8286 13.8286 13.8861 13.8861
13.9439 13.9439 15.3333 15.3333 15.6660 15.6660 15.8032 15.8032
16.4847 16.4847 16.5804 16.5804
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.2887-0.7144 ( 10263 PWs) bands (ev):
-58.6682 -58.6682 -58.6667 -58.6667 -58.6652 -58.6652 -58.6652 -58.6652
-31.5685 -31.5685 -31.5631 -31.5631 -31.5530 -31.5530 -31.5400 -31.5400
-23.0204 -23.0204 -23.0048 -23.0048 -22.9806 -22.9806 -22.9403 -22.9403
-22.9332 -22.9332 -22.8920 -22.8920 -22.8756 -22.8756 -22.8486 -22.8486
-8.7489 -8.7489 -8.4615 -8.4615 -8.2577 -8.2577 -8.2236 -8.2236
-7.9855 -7.9855 -7.9097 -7.9097 -7.8030 -7.8030 -7.7629 -7.7629
-7.6038 -7.6038 -7.4158 -7.4158 -7.3180 -7.3180 -7.2191 -7.2191
-6.8030 -6.8030 -6.7026 -6.7026 2.3166 2.3166 2.4167 2.4167
2.4655 2.4655 2.4858 2.4858 2.5016 2.5016 2.5292 2.5292
2.5859 2.5859 2.7875 2.7875 2.8741 2.8741 3.0131 3.0131
3.0263 3.0263 3.0943 3.0943 3.1251 3.1251 3.1340 3.1340
3.1828 3.1828 3.2318 3.2318 3.2569 3.2569 3.3426 3.3426
3.3939 3.3939 3.5153 3.5153 3.6652 3.6652 3.9171 3.9171
4.0431 4.0431 4.0567 4.0567 4.1612 4.1612 4.4189 4.4189
4.5187 4.5187 4.6905 4.6905 4.8406 4.8406 4.9948 4.9948
5.0271 5.0271 5.1244 5.1244 5.2641 5.2641 5.4670 5.4670
5.5795 5.5795 5.6732 5.6732 5.7261 5.7261 5.9065 5.9065
5.9629 5.9629 6.2274 6.2274 6.4428 6.4428 6.6458 6.6458
6.7097 6.7097 6.7755 6.7755 7.1573 7.1573 7.3206 7.3206
7.4008 7.4008 7.6024 7.6024 7.6748 7.6748 7.7765 7.7765
7.8406 7.8406 7.9248 7.9248 7.9542 7.9542 8.0010 8.0010
8.1040 8.1040 8.2071 8.2071 8.2956 8.2956 8.3055 8.3055
8.4060 8.4060 8.4245 8.4245 8.6680 8.6680 8.7107 8.7107
12.1616 12.1616 12.4320 12.4320 12.5469 12.5469 12.6632 12.6632
12.7795 12.7795 12.9504 12.9504 13.0219 13.0219 13.2388 13.2388
13.4002 13.4002 13.5401 13.5401 13.8556 13.8556 14.0045 14.0045
14.2033 14.2033 15.0078 15.0078 15.3889 15.3889 15.4891 15.4891
16.1952 16.1952 16.4042 16.4042
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000 0.2887-0.4082 ( 10261 PWs) bands (ev):
-58.6686 -58.6686 -58.6664 -58.6664 -58.6652 -58.6652 -58.6651 -58.6651
-31.5691 -31.5691 -31.5631 -31.5631 -31.5550 -31.5550 -31.5375 -31.5375
-23.0215 -23.0215 -23.0070 -23.0070 -22.9960 -22.9960 -22.9541 -22.9541
-22.9209 -22.9209 -22.8807 -22.8807 -22.8708 -22.8708 -22.8432 -22.8432
-8.8140 -8.8140 -8.4118 -8.4118 -8.3227 -8.3227 -8.2918 -8.2918
-8.0576 -8.0576 -7.9245 -7.9245 -7.8189 -7.8189 -7.6205 -7.6205
-7.5448 -7.5448 -7.3479 -7.3479 -7.3144 -7.3144 -7.1989 -7.1989
-6.8276 -6.8276 -6.6791 -6.6791 2.2956 2.2956 2.3952 2.3952
2.4512 2.4512 2.4773 2.4773 2.4956 2.4956 2.5304 2.5304
2.5490 2.5490 2.7899 2.7899 2.8631 2.8631 2.9674 2.9674
3.0272 3.0272 3.0714 3.0714 3.1004 3.1004 3.1284 3.1284
3.1485 3.1485 3.2169 3.2169 3.2584 3.2584 3.3524 3.3524
3.4083 3.4083 3.5126 3.5126 3.7566 3.7566 4.0080 4.0080
4.0193 4.0193 4.0491 4.0491 4.0791 4.0791 4.1677 4.1677
4.3036 4.3036 4.4269 4.4269 4.7186 4.7186 5.0071 5.0071
5.0748 5.0748 5.4174 5.4174 5.4792 5.4792 5.6696 5.6696
5.7166 5.7166 5.7828 5.7828 5.8589 5.8589 5.9131 5.9131
6.0877 6.0877 6.1934 6.1934 6.4353 6.4353 6.6107 6.6107
6.8652 6.8652 6.9925 6.9925 7.2382 7.2382 7.3473 7.3473
7.5196 7.5196 7.5741 7.5741 7.6570 7.6570 7.7583 7.7583
7.7891 7.7891 7.8451 7.8451 7.9063 7.9063 7.9855 7.9855
8.0264 8.0264 8.0573 8.0573 8.1727 8.1727 8.2930 8.2930
8.3534 8.3534 8.4780 8.4780 8.5460 8.5460 8.7520 8.7520
11.9647 11.9647 12.4517 12.4517 12.5903 12.5903 12.6377 12.6377
12.7448 12.7448 12.8725 12.8725 12.9605 12.9605 13.2264 13.2264
13.4563 13.4563 13.5405 13.5405 13.7639 13.7639 13.8872 13.8872
14.0607 14.0607 15.2115 15.2115 15.4409 15.4409 15.5407 15.5407
16.3871 16.3871 16.7683 16.7684
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000-0.5774 0.2041 ( 10272 PWs) bands (ev):
-58.6686 -58.6686 -58.6663 -58.6663 -58.6653 -58.6653 -58.6652 -58.6652
-31.5698 -31.5698 -31.5614 -31.5614 -31.5561 -31.5561 -31.5374 -31.5374
-23.0263 -23.0263 -23.0208 -23.0208 -22.9649 -22.9649 -22.9459 -22.9459
-22.9293 -22.9293 -22.9049 -22.9049 -22.8707 -22.8707 -22.8315 -22.8315
-8.8439 -8.8439 -8.3706 -8.3706 -8.3522 -8.3522 -8.2579 -8.2579
-7.9811 -7.9811 -7.8193 -7.8193 -7.7956 -7.7956 -7.7838 -7.7838
-7.7121 -7.7121 -7.3858 -7.3858 -7.2160 -7.2160 -7.1536 -7.1536
-6.8175 -6.8175 -6.6840 -6.6840 2.2802 2.2802 2.4266 2.4266
2.4400 2.4400 2.4736 2.4736 2.5092 2.5092 2.5127 2.5127
2.5466 2.5466 2.7775 2.7775 2.8913 2.8913 2.9177 2.9177
3.0539 3.0539 3.0604 3.0604 3.0856 3.0856 3.1352 3.1352
3.1388 3.1388 3.2345 3.2345 3.2595 3.2595 3.3570 3.3570
3.4157 3.4157 3.5861 3.5861 3.6739 3.6739 3.7864 3.7864
3.8002 3.8002 3.9235 3.9235 4.2831 4.2831 4.4638 4.4638
4.5070 4.5070 4.9425 4.9425 5.0008 5.0008 5.0165 5.0165
5.0379 5.0379 5.0544 5.0544 5.1272 5.1272 5.1279 5.1279
5.3986 5.3986 5.4685 5.4685 6.3797 6.3797 6.4301 6.4301
6.4430 6.4430 6.4627 6.4627 6.4744 6.4744 6.5711 6.5711
6.7123 6.7123 7.0150 7.0150 7.0490 7.0490 7.2257 7.2257
7.2605 7.2605 7.2797 7.2797 7.6425 7.6425 7.6619 7.6619
7.8635 7.8635 7.8807 7.8807 7.8813 7.8813 7.8830 7.8830
8.1853 8.1853 8.2123 8.2123 8.2230 8.2230 8.2463 8.2463
8.2642 8.2642 8.4360 8.4360 8.7741 8.7741 8.8132 8.8132
12.3060 12.3060 12.3466 12.3466 12.4703 12.4703 12.6636 12.6636
12.7112 12.7112 12.7528 12.7528 13.0062 13.0062 13.1705 13.1705
13.3477 13.3477 13.4240 13.4240 13.9024 13.9024 13.9897 13.9897
14.0642 14.0642 15.0300 15.0300 15.4862 15.4862 15.5451 15.5451
16.3943 16.3943 16.9961 16.9961
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000-0.5774 0.5103 ( 10263 PWs) bands (ev):
-58.6682 -58.6682 -58.6666 -58.6666 -58.6653 -58.6653 -58.6652 -58.6652
-31.5685 -31.5685 -31.5631 -31.5631 -31.5530 -31.5530 -31.5401 -31.5401
-23.0205 -23.0205 -23.0048 -23.0048 -22.9806 -22.9806 -22.9402 -22.9402
-22.9331 -22.9331 -22.8920 -22.8920 -22.8756 -22.8756 -22.8486 -22.8486
-8.7489 -8.7489 -8.4615 -8.4615 -8.2577 -8.2577 -8.2236 -8.2236
-7.9855 -7.9855 -7.9096 -7.9096 -7.8030 -7.8030 -7.7629 -7.7629
-7.6038 -7.6038 -7.4159 -7.4159 -7.3180 -7.3180 -7.2191 -7.2191
-6.8030 -6.8030 -6.7026 -6.7026 2.3166 2.3166 2.4167 2.4167
2.4655 2.4655 2.4858 2.4858 2.5016 2.5016 2.5292 2.5292
2.5859 2.5859 2.7875 2.7875 2.8741 2.8741 3.0131 3.0131
3.0263 3.0263 3.0943 3.0943 3.1251 3.1251 3.1340 3.1340
3.1828 3.1828 3.2318 3.2318 3.2569 3.2569 3.3426 3.3426
3.3939 3.3939 3.5153 3.5153 3.6652 3.6652 3.9171 3.9171
4.0431 4.0431 4.0567 4.0567 4.1611 4.1611 4.4189 4.4189
4.5187 4.5187 4.6905 4.6905 4.8406 4.8406 4.9949 4.9949
5.0271 5.0271 5.1244 5.1244 5.2641 5.2641 5.4670 5.4670
5.5795 5.5795 5.6732 5.6732 5.7261 5.7261 5.9065 5.9065
5.9629 5.9629 6.2274 6.2274 6.4428 6.4428 6.6458 6.6458
6.7097 6.7097 6.7755 6.7755 7.1573 7.1573 7.3206 7.3206
7.4008 7.4008 7.6024 7.6024 7.6748 7.6748 7.7765 7.7765
7.8406 7.8406 7.9249 7.9249 7.9542 7.9542 8.0010 8.0010
8.1040 8.1040 8.2071 8.2071 8.2956 8.2956 8.3055 8.3055
8.4060 8.4060 8.4245 8.4245 8.6680 8.6680 8.7107 8.7107
12.1616 12.1616 12.4320 12.4320 12.5469 12.5469 12.6632 12.6632
12.7795 12.7795 12.9503 12.9503 13.0219 13.0219 13.2388 13.2388
13.4001 13.4001 13.5401 13.5401 13.8556 13.8556 14.0045 14.0045
14.2033 14.2033 15.0078 15.0078 15.3889 15.3889 15.4891 15.4891
16.1952 16.1952 16.4042 16.4042
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.0000-0.5774-0.4082 ( 10326 PWs) bands (ev):
-58.6676 -58.6676 -58.6675 -58.6675 -58.6652 -58.6652 -58.6652 -58.6652
-31.5659 -31.5659 -31.5658 -31.5658 -31.5466 -31.5466 -31.5465 -31.5465
-23.0115 -23.0115 -23.0114 -23.0114 -22.9417 -22.9417 -22.9416 -22.9416
-22.9311 -22.9311 -22.9310 -22.9310 -22.8644 -22.8644 -22.8643 -22.8643
-8.6072 -8.6072 -8.6071 -8.6071 -8.1135 -8.1135 -8.1135 -8.1135
-7.8831 -7.8831 -7.8831 -7.8831 -7.8602 -7.8602 -7.8602 -7.8602
-7.6619 -7.6619 -7.6619 -7.6619 -7.2503 -7.2503 -7.2503 -7.2503
-6.7514 -6.7514 -6.7514 -6.7514 2.3819 2.3819 2.3819 2.3819
2.4840 2.4840 2.4840 2.4840 2.5179 2.5179 2.5179 2.5179
2.7037 2.7037 2.7037 2.7037 2.9506 2.9506 2.9506 2.9506
3.1024 3.1024 3.1024 3.1024 3.1738 3.1738 3.1738 3.1738
3.2137 3.2137 3.2137 3.2137 3.3106 3.3106 3.3106 3.3106
3.4271 3.4271 3.4271 3.4271 3.5563 3.5563 3.5563 3.5563
4.4758 4.4758 4.4758 4.4758 4.5389 4.5389 4.5389 4.5389
4.7134 4.7134 4.7134 4.7134 4.8868 4.8868 4.8868 4.8868
4.9720 4.9720 4.9720 4.9720 5.1037 5.1037 5.1037 5.1037
5.3585 5.3585 5.3585 5.3585 5.4865 5.4865 5.4865 5.4865
6.4007 6.4007 6.4007 6.4007 6.6028 6.6028 6.6028 6.6028
6.7547 6.7547 6.7547 6.7547 7.0499 7.0499 7.0499 7.0499
7.1292 7.1292 7.1292 7.1292 7.7419 7.7419 7.7419 7.7419
7.7935 7.7935 7.7935 7.7935 8.2037 8.2037 8.2037 8.2037
8.2780 8.2780 8.2780 8.2780 8.4331 8.4331 8.4331 8.4331
8.4967 8.4967 8.4967 8.4967 8.6846 8.6846 8.6847 8.6847
12.3863 12.3863 12.3863 12.3863 12.6200 12.6200 12.6201 12.6201
12.9166 12.9166 12.9167 12.9167 13.1246 13.1246 13.1247 13.1247
13.3336 13.3336 13.3337 13.3337 14.2596 14.2596 14.2596 14.2596
14.4819 14.4819 14.4819 14.4819 15.4122 15.4122 15.4122 15.4122
15.9367 15.9367 15.9367 15.9367
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.2500-0.7217 0.1021 ( 10263 PWs) bands (ev):
-58.6682 -58.6682 -58.6666 -58.6666 -58.6653 -58.6653 -58.6652 -58.6652
-31.5685 -31.5685 -31.5631 -31.5631 -31.5530 -31.5530 -31.5401 -31.5401
-23.0205 -23.0205 -23.0048 -23.0048 -22.9806 -22.9806 -22.9402 -22.9402
-22.9331 -22.9331 -22.8920 -22.8920 -22.8756 -22.8756 -22.8486 -22.8486
-8.7489 -8.7489 -8.4614 -8.4614 -8.2577 -8.2577 -8.2236 -8.2236
-7.9855 -7.9855 -7.9096 -7.9096 -7.8030 -7.8030 -7.7629 -7.7629
-7.6038 -7.6038 -7.4158 -7.4158 -7.3180 -7.3180 -7.2191 -7.2191
-6.8030 -6.8030 -6.7026 -6.7026 2.3166 2.3166 2.4167 2.4167
2.4655 2.4655 2.4858 2.4858 2.5016 2.5016 2.5292 2.5292
2.5859 2.5859 2.7875 2.7875 2.8741 2.8741 3.0131 3.0131
3.0263 3.0263 3.0943 3.0943 3.1251 3.1251 3.1340 3.1340
3.1828 3.1828 3.2318 3.2318 3.2569 3.2569 3.3426 3.3426
3.3939 3.3939 3.5153 3.5153 3.6652 3.6652 3.9172 3.9172
4.0431 4.0431 4.0567 4.0567 4.1611 4.1611 4.4189 4.4189
4.5187 4.5187 4.6905 4.6905 4.8406 4.8406 4.9949 4.9949
5.0271 5.0271 5.1244 5.1244 5.2641 5.2641 5.4670 5.4670
5.5795 5.5795 5.6732 5.6732 5.7261 5.7261 5.9065 5.9065
5.9629 5.9629 6.2274 6.2274 6.4427 6.4427 6.6458 6.6458
6.7097 6.7097 6.7755 6.7755 7.1573 7.1573 7.3206 7.3206
7.4008 7.4008 7.6024 7.6024 7.6748 7.6748 7.7765 7.7765
7.8406 7.8406 7.9249 7.9249 7.9542 7.9542 8.0010 8.0010
8.1040 8.1040 8.2071 8.2071 8.2956 8.2956 8.3055 8.3055
8.4060 8.4060 8.4245 8.4245 8.6680 8.6680 8.7107 8.7107
12.1616 12.1616 12.4320 12.4320 12.5469 12.5469 12.6632 12.6632
12.7795 12.7795 12.9503 12.9503 13.0219 13.0219 13.2388 13.2388
13.4002 13.4002 13.5401 13.5401 13.8556 13.8556 14.0046 14.0046
14.2033 14.2033 15.0078 15.0078 15.3889 15.3889 15.4891 15.4891
16.1952 16.1952 16.4042 16.4042
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.2500-0.7217 0.4082 ( 10261 PWs) bands (ev):
-58.6686 -58.6686 -58.6663 -58.6663 -58.6653 -58.6653 -58.6652 -58.6652
-31.5691 -31.5691 -31.5631 -31.5631 -31.5549 -31.5549 -31.5375 -31.5375
-23.0216 -23.0216 -23.0070 -23.0070 -22.9960 -22.9960 -22.9540 -22.9540
-22.9208 -22.9208 -22.8807 -22.8807 -22.8708 -22.8708 -22.8433 -22.8433
-8.8140 -8.8140 -8.4118 -8.4118 -8.3227 -8.3227 -8.2918 -8.2918
-8.0576 -8.0576 -7.9245 -7.9245 -7.8189 -7.8189 -7.6205 -7.6205
-7.5448 -7.5448 -7.3479 -7.3479 -7.3144 -7.3144 -7.1990 -7.1990
-6.8276 -6.8276 -6.6791 -6.6791 2.2956 2.2956 2.3952 2.3952
2.4512 2.4512 2.4773 2.4773 2.4956 2.4956 2.5304 2.5304
2.5490 2.5490 2.7899 2.7899 2.8631 2.8631 2.9674 2.9674
3.0272 3.0272 3.0714 3.0714 3.1004 3.1004 3.1284 3.1284
3.1485 3.1485 3.2169 3.2169 3.2584 3.2584 3.3524 3.3524
3.4083 3.4083 3.5126 3.5126 3.7566 3.7566 4.0080 4.0080
4.0193 4.0193 4.0491 4.0491 4.0791 4.0791 4.1677 4.1677
4.3036 4.3036 4.4269 4.4269 4.7187 4.7187 5.0071 5.0071
5.0748 5.0748 5.4174 5.4174 5.4792 5.4792 5.6696 5.6696
5.7166 5.7166 5.7828 5.7828 5.8589 5.8589 5.9131 5.9131
6.0877 6.0877 6.1934 6.1934 6.4353 6.4353 6.6107 6.6107
6.8652 6.8652 6.9925 6.9925 7.2382 7.2382 7.3473 7.3473
7.5196 7.5196 7.5741 7.5741 7.6570 7.6570 7.7583 7.7583
7.7891 7.7891 7.8451 7.8451 7.9063 7.9063 7.9855 7.9855
8.0264 8.0264 8.0573 8.0573 8.1728 8.1728 8.2930 8.2930
8.3534 8.3534 8.4780 8.4780 8.5459 8.5459 8.7520 8.7520
11.9647 11.9647 12.4517 12.4517 12.5903 12.5903 12.6377 12.6377
12.7448 12.7448 12.8725 12.8725 12.9605 12.9605 13.2264 13.2264
13.4562 13.4562 13.5405 13.5405 13.7639 13.7639 13.8872 13.8872
14.0607 14.0607 15.2115 15.2115 15.4409 15.4409 15.5407 15.5407
16.3870 16.3870 16.7683 16.7683
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
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
k = 0.2500-0.7217-0.2041 ( 10284 PWs) bands (ev):
-58.6675 -58.6675 -58.6674 -58.6674 -58.6653 -58.6653 -58.6652 -58.6652
-31.5679 -31.5679 -31.5631 -31.5631 -31.5492 -31.5492 -31.5443 -31.5443
-23.0198 -23.0198 -22.9795 -22.9795 -22.9794 -22.9794 -22.9632 -22.9632
-22.9067 -22.9067 -22.8950 -22.8950 -22.8947 -22.8947 -22.8584 -22.8584
-8.6071 -8.6071 -8.5486 -8.5486 -8.2084 -8.2084 -8.1852 -8.1852
-7.9386 -7.9386 -7.8672 -7.8672 -7.8665 -7.8665 -7.8165 -7.8165
-7.6105 -7.6105 -7.4232 -7.4232 -7.3888 -7.3888 -7.2869 -7.2869
-6.7556 -6.7556 -6.7526 -6.7526 2.3402 2.3402 2.4364 2.4364
2.4771 2.4771 2.4934 2.4934 2.5165 2.5165 2.5295 2.5295
2.6255 2.6255 2.7539 2.7539 2.9134 2.9134 3.0021 3.0021
3.0872 3.0872 3.1182 3.1182 3.1319 3.1319 3.1388 3.1388
3.1889 3.1889 3.2596 3.2596 3.2680 3.2680 3.3416 3.3416
3.3735 3.3735 3.4631 3.4631 3.8688 3.8688 3.9283 3.9283
3.9668 3.9668 4.0176 4.0176 4.4437 4.4437 4.4708 4.4708
4.5872 4.5872 4.5928 4.5928 4.9780 4.9780 5.0073 5.0073
5.0130 5.0130 5.0190 5.0190 5.4675 5.4675 5.5034 5.5034
5.5058 5.5058 5.5382 5.5382 5.7296 5.7296 5.7335 5.7335
5.8459 5.8459 5.8649 5.8649 6.0413 6.0413 6.2634 6.2634
6.5942 6.5942 6.6402 6.6402 7.3863 7.3863 7.4457 7.4457
7.7196 7.7196 7.7471 7.7471 7.7878 7.7878 7.7927 7.7927
7.7981 7.7981 7.8429 7.8429 8.0871 8.0871 8.1112 8.1112
8.1188 8.1188 8.1416 8.1416 8.3012 8.3012 8.3178 8.3178
8.4339 8.4339 8.4578 8.4578 8.6120 8.6120 8.6175 8.6175
12.3333 12.3333 12.4132 12.4132 12.5036 12.5036 12.5314 12.5314
12.8447 12.8447 12.9602 12.9602 13.2760 13.2760 13.3251 13.3251
13.6431 13.6431 13.6805 13.6805 13.6967 13.6967 13.8119 13.8119
14.6225 14.6225 14.6963 14.6963 15.3402 15.3402 15.3625 15.3625
16.1700 16.1700 16.1726 16.1726
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 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000
the Fermi energy is 10.1949 ev
! total energy = -1419.23970852 Ry
Harris-Foulkes estimate = -1419.23970852 Ry
estimated scf accuracy < 5.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -335.52294215 Ry
hartree contribution = 289.57550666 Ry
xc contribution = -359.49122820 Ry
ewald contribution = -1013.80104483 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 17 iterations
Writing output data file Ta2Cd2O7.save
init_run : 13.00s CPU 8.17s WALL ( 1 calls)
electrons : 549.55s CPU 392.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 9.52s CPU 5.89s WALL ( 1 calls)
potinit : 0.46s CPU 0.26s WALL ( 1 calls)
Called by electrons:
c_bands : 355.32s CPU 286.63s WALL ( 17 calls)
sum_band : 170.45s CPU 90.67s WALL ( 17 calls)
v_of_rho : 1.69s CPU 0.87s WALL ( 18 calls)
v_h : 0.11s CPU 0.06s WALL ( 18 calls)
v_xc : 1.57s CPU 0.81s WALL ( 18 calls)
newd : 21.47s CPU 13.93s WALL ( 18 calls)
mix_rho : 0.83s CPU 0.42s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 1.28s CPU 0.68s WALL ( 455 calls)
cegterg : 340.60s CPU 278.93s WALL ( 221 calls)
Called by sum_band:
sum_band:bec : 9.39s CPU 4.78s WALL ( 221 calls)
addusdens : 17.02s CPU 11.31s WALL ( 17 calls)
Called by *egterg:
h_psi : 187.06s CPU 128.22s WALL ( 1016 calls)
s_psi : 23.10s CPU 19.69s WALL ( 1016 calls)
g_psi : 0.29s CPU 0.27s WALL ( 782 calls)
cdiaghg : 91.90s CPU 92.95s WALL ( 1003 calls)
cegterg:over : 13.58s CPU 13.56s WALL ( 782 calls)
cegterg:upda : 10.88s CPU 10.92s WALL ( 782 calls)
cegterg:last : 4.72s CPU 4.69s WALL ( 221 calls)
cdiaghg:chol : 6.08s CPU 6.21s WALL ( 1003 calls)
cdiaghg:inve : 4.64s CPU 4.77s WALL ( 1003 calls)
cdiaghg:para : 8.90s CPU 9.01s WALL ( 2006 calls)
Called by h_psi:
h_psi:vloc : 133.48s CPU 88.52s WALL ( 1016 calls)
h_psi:vnl : 52.72s CPU 38.94s WALL ( 1016 calls)
add_vuspsi : 25.88s CPU 19.40s WALL ( 1016 calls)
General routines
calbec : 44.60s CPU 28.52s WALL ( 1237 calls)
fft : 3.18s CPU 1.63s WALL ( 542 calls)
ffts : 0.16s CPU 0.09s WALL ( 140 calls)
fftw : 136.72s CPU 83.24s WALL ( 590568 calls)
interpolate : 0.85s CPU 0.44s WALL ( 140 calls)
Parallel routines
fft_scatter : 76.09s CPU 49.34s WALL ( 591250 calls)
PWSCF : 9m29.66s CPU 6m50.72s WALL
This run was terminated on: 19:25:36 3Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=