Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:43
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
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 85 70 20 2747 2058 308
Max 86 71 21 2750 2077 310
Sum 3079 2539 721 98947 74461 11111
bravais-lattice index = 14
lattice parameter (alat) = 11.7314 a.u.
unit-cell volume = 1004.5358 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 90.00
number of Kohn-Sham states= 108
kinetic-energy cutoff = 67.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.731419 celldm(2)= 1.000000 celldm(3)= 0.718428
celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.718428 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 1.391928 )
PseudoPot. # 1 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1121 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
Na 9.00 22.98980 Na( 1.00)
12 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 7) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 8) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [1,-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 [2,1,0]
cryst. s(12) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3h (-62m)
there are 9 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v
-3C2' -s_h' -3s_v
G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00
G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00
G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00
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'-3C2' 2 5 -6 -2 6 -5
180 deg rotation - cart. axis [1,0,0]
2S3 9 10
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -9 -10
inv. 60 deg rotation - cryst. axis [0,0,1] E
3s_v-3s_v 7 -7
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 8 -8 -12 -11 11 12
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667
k( 2) = ( 0.0000000 0.0000000 0.2319880), wk = 0.0133333
k( 3) = ( 0.0000000 0.0000000 0.4639761), wk = 0.0133333
k( 4) = ( 0.0000000 0.0000000 -0.6959641), wk = 0.0066667
k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000
k( 6) = ( 0.0000000 0.2309401 0.2319880), wk = 0.0800000
k( 7) = ( 0.0000000 0.2309401 0.4639761), wk = 0.0800000
k( 8) = ( 0.0000000 0.2309401 -0.6959641), wk = 0.0400000
k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000
k( 10) = ( 0.0000000 0.4618802 0.2319880), wk = 0.0800000
k( 11) = ( 0.0000000 0.4618802 0.4639761), wk = 0.0800000
k( 12) = ( 0.0000000 0.4618802 -0.6959641), wk = 0.0400000
k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000
k( 14) = ( 0.2000000 0.3464102 0.2319880), wk = 0.0800000
k( 15) = ( 0.2000000 0.3464102 0.4639761), wk = 0.0800000
k( 16) = ( 0.2000000 0.3464102 -0.6959641), wk = 0.0400000
k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000
k( 18) = ( 0.2000000 0.5773503 0.2319880), wk = 0.0800000
k( 19) = ( 0.2000000 0.5773503 0.4639761), wk = 0.0800000
k( 20) = ( 0.2000000 0.5773503 -0.6959641), wk = 0.0400000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667
k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000
k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0800000
k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000
k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000
k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000
k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0800000
k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000
k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000
k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000
k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000
k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000
k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000
k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000
k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000
k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000
k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000
Dense grid: 98947 G-vectors FFT dimensions: ( 72, 72, 50)
Smooth grid: 74461 G-vectors FFT dimensions: ( 64, 64, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.88 Mb ( 532, 108)
NL pseudopotentials 0.68 Mb ( 266, 168)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2750)
G-vector shells 0.01 Mb ( 1166)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.51 Mb ( 532, 432)
Each subspace H/S matrix 0.18 Mb ( 108, 108)
Each <psi_i|beta_j> matrix 0.55 Mb ( 168, 2, 108)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 89.96224, renormalised to 90.00000
Starting wfc are 108 randomized atomic wfcs
total cpu time spent up to now is 3.5 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
total cpu time spent up to now is 12.9 secs
total energy = -777.78619036 Ry
Harris-Foulkes estimate = -778.87505208 Ry
estimated scf accuracy < 1.61105473 Ry
iteration # 2 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-03, avg # of iterations = 3.0
total cpu time spent up to now is 21.9 secs
total energy = -778.12272861 Ry
Harris-Foulkes estimate = -778.84127156 Ry
estimated scf accuracy < 1.47174858 Ry
iteration # 3 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.64E-03, avg # of iterations = 4.0
total cpu time spent up to now is 30.0 secs
total energy = -778.38552527 Ry
Harris-Foulkes estimate = -778.39030556 Ry
estimated scf accuracy < 0.02276296 Ry
iteration # 4 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-05, avg # of iterations = 4.0
total cpu time spent up to now is 40.8 secs
total energy = -778.45690276 Ry
Harris-Foulkes estimate = -778.47798759 Ry
estimated scf accuracy < 0.05766267 Ry
iteration # 5 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.53E-05, avg # of iterations = 3.5
total cpu time spent up to now is 49.3 secs
total energy = -778.45977596 Ry
Harris-Foulkes estimate = -778.46285725 Ry
estimated scf accuracy < 0.00829073 Ry
iteration # 6 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.21E-06, avg # of iterations = 3.0
total cpu time spent up to now is 57.1 secs
total energy = -778.46083378 Ry
Harris-Foulkes estimate = -778.46112871 Ry
estimated scf accuracy < 0.00062409 Ry
iteration # 7 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.93E-07, avg # of iterations = 4.0
total cpu time spent up to now is 66.1 secs
total energy = -778.46121572 Ry
Harris-Foulkes estimate = -778.46125162 Ry
estimated scf accuracy < 0.00009105 Ry
iteration # 8 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.01E-07, avg # of iterations = 3.0
total cpu time spent up to now is 73.7 secs
total energy = -778.46122289 Ry
Harris-Foulkes estimate = -778.46122882 Ry
estimated scf accuracy < 0.00001116 Ry
iteration # 9 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-08, avg # of iterations = 3.4
total cpu time spent up to now is 82.7 secs
total energy = -778.46123035 Ry
Harris-Foulkes estimate = -778.46123264 Ry
estimated scf accuracy < 0.00000484 Ry
iteration # 10 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.38E-09, avg # of iterations = 3.5
total cpu time spent up to now is 91.0 secs
total energy = -778.46123122 Ry
Harris-Foulkes estimate = -778.46123122 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.87E-11, avg # of iterations = 4.2
total cpu time spent up to now is 103.3 secs
total energy = -778.46123134 Ry
Harris-Foulkes estimate = -778.46123135 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 12 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-11, avg # of iterations = 1.6
total cpu time spent up to now is 109.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9309 PWs) bands (ev):
-46.3020 -46.3020 -46.2976 -46.2976 -46.2976 -46.2976 -45.9316 -45.9316
-45.9261 -45.9261 -45.9261 -45.9261 -18.4466 -18.4466 -18.3710 -18.3710
-18.3666 -18.3666 -18.3380 -18.3380 -18.2130 -18.2130 -18.2049 -18.2049
-18.1918 -18.1918 -18.1838 -18.1838 -18.1600 -18.1600 -18.0633 -18.0633
-18.0181 -18.0181 -17.9819 -17.9819 -17.9584 -17.9584 -17.8586 -17.8586
-17.8477 -17.8477 -17.8367 -17.8367 -17.8139 -17.8139 -17.7907 -17.7907
-15.9303 -15.9303 -15.6161 -15.6161 -15.5143 -15.5143 -9.7580 -9.7580
-9.5659 -9.5659 -9.5472 -9.5472 -1.4617 -1.4617 -1.3124 -1.3124
-1.0644 -1.0644 0.1781 0.1781 0.1934 0.1934 0.2483 0.2483
0.2628 0.2628 0.9649 0.9649 0.9859 0.9859 4.0487 4.0487
4.0714 4.0714 4.1664 4.1664 4.1891 4.1891 4.6544 4.6544
4.6798 4.6798 7.5764 7.5764 9.6555 9.6555 9.8499 9.8499
9.8903 9.8903 10.9848 10.9848 10.9862 10.9862 11.4501 11.4501
11.4542 11.4542 12.6537 12.6537
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2320 ( 9298 PWs) bands (ev):
-46.3019 -46.3019 -46.2976 -46.2976 -46.2976 -46.2976 -45.9317 -45.9317
-45.9261 -45.9261 -45.9261 -45.9261 -18.4394 -18.4394 -18.3739 -18.3737
-18.3680 -18.3680 -18.3203 -18.3203 -18.2156 -18.2156 -18.2069 -18.2069
-18.1940 -18.1925 -18.1925 -18.1916 -18.1612 -18.1591 -18.0720 -18.0720
-18.0092 -18.0089 -17.9892 -17.9892 -17.9634 -17.9634 -17.8561 -17.8561
-17.8456 -17.8456 -17.8347 -17.8340 -17.8202 -17.8202 -17.7912 -17.7906
-15.8917 -15.8917 -15.6174 -15.6174 -15.5123 -15.5123 -9.8297 -9.8297
-9.6567 -9.6567 -9.6067 -9.6067 -1.2204 -1.2204 -1.0658 -1.0658
-0.8553 -0.8553 0.2404 0.2404 0.2559 0.2563 0.2988 0.2988
0.3132 0.3137 0.9586 0.9586 0.9793 0.9794 3.9898 3.9898
4.0117 4.0124 4.0502 4.0502 4.0714 4.0724 4.5619 4.5619
4.5866 4.5867 7.4904 7.4904 8.9516 8.9516 9.3727 9.3727
9.5728 9.5728 11.1734 11.1734 11.1753 11.1756 11.6242 11.6242
11.6286 11.6287 12.0447 12.0447
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.4640 ( 9316 PWs) bands (ev):
-46.3016 -46.3016 -46.2976 -46.2976 -46.2976 -46.2976 -45.9320 -45.9320
-45.9261 -45.9261 -45.9261 -45.9261 -18.4236 -18.4236 -18.3797 -18.3795
-18.3682 -18.3681 -18.2832 -18.2832 -18.2232 -18.2232 -18.2099 -18.2095
-18.2095 -18.2083 -18.1941 -18.1941 -18.1603 -18.1591 -18.0947 -18.0947
-18.0043 -18.0043 -17.9936 -17.9934 -17.9744 -17.9744 -17.8510 -17.8510
-17.8480 -17.8480 -17.8302 -17.8294 -17.8240 -17.8240 -17.7919 -17.7913
-15.8055 -15.8055 -15.6288 -15.6288 -15.5082 -15.5082 -9.9681 -9.9681
-9.8317 -9.8317 -9.7218 -9.7218 -0.7111 -0.7111 -0.5216 -0.5216
-0.4087 -0.4087 0.3887 0.3887 0.4053 0.4057 0.4084 0.4084
0.4233 0.4241 0.9231 0.9231 0.9432 0.9434 3.8015 3.8015
3.8209 3.8219 3.8993 3.8993 3.9202 3.9211 4.3685 4.3685
4.3918 4.3921 7.0677 7.0677 7.7202 7.7202 8.4336 8.4336
9.5613 9.5613 11.1246 11.1246 11.6012 11.6012 11.6044 11.6046
12.0436 12.0436 12.0481 12.0484
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.0000-0.6960 ( 9346 PWs) bands (ev):
-46.3015 -46.3015 -46.2975 -46.2975 -46.2975 -46.2975 -45.9321 -45.9321
-45.9261 -45.9261 -45.9261 -45.9261 -18.4141 -18.4141 -18.3824 -18.3824
-18.3690 -18.3690 -18.2572 -18.2572 -18.2330 -18.2330 -18.2165 -18.2165
-18.2069 -18.2069 -18.1972 -18.1972 -18.1594 -18.1594 -18.1104 -18.1104
-18.0116 -18.0116 -17.9866 -17.9866 -17.9807 -17.9807 -17.8518 -17.8518
-17.8485 -17.8485 -17.8276 -17.8276 -17.8223 -17.8223 -17.7919 -17.7919
-15.7501 -15.7501 -15.6467 -15.6467 -15.5061 -15.5061 -10.0350 -10.0350
-9.9162 -9.9162 -9.7775 -9.7775 -0.4365 -0.4365 -0.2148 -0.2148
-0.1667 -0.1667 0.4643 0.4643 0.4802 0.4802 0.4909 0.4909
0.5085 0.5085 0.8816 0.8816 0.9011 0.9011 3.6817 3.6817
3.7007 3.7007 3.8572 3.8572 3.8784 3.8784 4.2643 4.2643
4.2870 4.2870 6.7340 6.7340 7.1725 7.1725 7.9860 7.9860
9.9646 9.9646 10.4179 10.4179 11.8597 11.8597 11.8634 11.8634
12.3252 12.3252 12.3295 12.3295
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2309-0.0000 ( 9277 PWs) bands (ev):
-46.3016 -46.3016 -46.2979 -46.2979 -46.2977 -46.2977 -45.9313 -45.9313
-45.9263 -45.9263 -45.9262 -45.9262 -18.4403 -18.4379 -18.3837 -18.3762
-18.3684 -18.3666 -18.3163 -18.3139 -18.2210 -18.2158 -18.2047 -18.2044
-18.1929 -18.1882 -18.1860 -18.1835 -18.1678 -18.1656 -18.0644 -18.0616
-18.0358 -18.0287 -17.9911 -17.9894 -17.9404 -17.9378 -17.8721 -17.8679
-17.8369 -17.8357 -17.8326 -17.8306 -17.8252 -17.8226 -17.8019 -17.8010
-15.8922 -15.8920 -15.6258 -15.6253 -15.5310 -15.5307 -9.7580 -9.7580
-9.5645 -9.5645 -9.5488 -9.5488 -1.4600 -1.4600 -1.3121 -1.3121
-1.0920 -1.0919 -0.0289 -0.0285 0.0525 0.0530 0.4871 0.4876
0.5274 0.5280 0.8300 0.8303 0.9626 0.9628 3.9893 3.9916
4.0305 4.0335 4.2726 4.2763 4.2942 4.2971 4.5723 4.5724
4.6433 4.6434 7.8965 7.8965 9.6567 9.6567 9.8549 9.8549
9.8872 9.8872 10.6645 10.6648 10.8708 10.8720 11.3262 11.3290
11.5039 11.5060 12.6177 12.6178
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2309 0.2320 ( 9284 PWs) bands (ev):
-46.3015 -46.3015 -46.2979 -46.2979 -46.2977 -46.2977 -45.9314 -45.9314
-45.9263 -45.9263 -45.9262 -45.9262 -18.4360 -18.4328 -18.3844 -18.3776
-18.3688 -18.3672 -18.3055 -18.3027 -18.2254 -18.2214 -18.2071 -18.2044
-18.1969 -18.1911 -18.1900 -18.1880 -18.1685 -18.1664 -18.0712 -18.0670
-18.0268 -18.0199 -17.9956 -17.9935 -17.9432 -17.9403 -17.8693 -17.8651
-17.8393 -17.8358 -17.8309 -17.8294 -17.8278 -17.8245 -17.8020 -17.7999
-15.8602 -15.8601 -15.6241 -15.6238 -15.5277 -15.5275 -9.8299 -9.8299
-9.6528 -9.6527 -9.6110 -9.6110 -1.2217 -1.2217 -1.0651 -1.0651
-0.8784 -0.8783 0.0479 0.0484 0.1232 0.1238 0.5155 0.5159
0.5506 0.5511 0.8440 0.8442 0.9614 0.9616 3.9151 3.9177
3.9486 3.9519 4.1716 4.1746 4.1888 4.1912 4.4766 4.4768
4.5552 4.5555 7.7923 7.7923 8.9813 8.9813 9.3220 9.3221
9.5930 9.5931 10.8882 10.8886 11.0816 11.0833 11.5031 11.5062
11.6662 11.6683 12.1847 12.1851
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2309 0.4640 ( 9317 PWs) bands (ev):
-46.3012 -46.3012 -46.2979 -46.2979 -46.2976 -46.2976 -45.9316 -45.9316
-45.9263 -45.9263 -45.9262 -45.9262 -18.4260 -18.4221 -18.3853 -18.3805
-18.3704 -18.3685 -18.2820 -18.2784 -18.2326 -18.2296 -18.2177 -18.2110
-18.1997 -18.1976 -18.1957 -18.1946 -18.1686 -18.1677 -18.0842 -18.0815
-18.0141 -18.0055 -18.0038 -17.9996 -17.9495 -17.9456 -17.8646 -17.8610
-17.8432 -17.8419 -17.8305 -17.8278 -17.8250 -17.8216 -17.8017 -17.7992
-15.7907 -15.7906 -15.6260 -15.6259 -15.5211 -15.5210 -9.9689 -9.9689
-9.8229 -9.8228 -9.7312 -9.7312 -0.7141 -0.7141 -0.5213 -0.5212
-0.4212 -0.4212 0.2427 0.2434 0.2983 0.2991 0.5487 0.5489
0.5700 0.5702 0.8693 0.8694 0.9491 0.9493 3.7680 3.7694
3.7983 3.8003 3.9665 3.9672 3.9762 3.9767 4.2838 4.2840
4.3782 4.3784 7.2901 7.2901 7.7976 7.7976 8.3612 8.3613
9.6644 9.6645 11.0899 11.0900 11.5038 11.5048 11.5893 11.5919
11.9726 11.9767 12.0372 12.0400
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2309-0.6960 ( 9318 PWs) bands (ev):
-46.3011 -46.3011 -46.2979 -46.2979 -46.2976 -46.2976 -45.9317 -45.9317
-45.9263 -45.9263 -45.9262 -45.9262 -18.4184 -18.4175 -18.3849 -18.3839
-18.3704 -18.3702 -18.2667 -18.2665 -18.2373 -18.2372 -18.2177 -18.2151
-18.2012 -18.1996 -18.1984 -18.1981 -18.1682 -18.1681 -18.0921 -18.0915
-18.0096 -18.0088 -18.0022 -17.9969 -17.9528 -17.9481 -17.8633 -17.8602
-17.8450 -17.8440 -17.8284 -17.8270 -17.8230 -17.8202 -17.8015 -17.7992
-15.7498 -15.7498 -15.6327 -15.6326 -15.5177 -15.5176 -10.0361 -10.0361
-9.9051 -9.9051 -9.7894 -9.7894 -0.4370 -0.4370 -0.2126 -0.2126
-0.1725 -0.1725 0.4225 0.4228 0.4727 0.4730 0.4820 0.4821
0.4996 0.4996 0.8820 0.8822 0.9391 0.9393 3.6941 3.6945
3.7392 3.7395 3.8424 3.8426 3.8795 3.8797 4.1847 4.1848
4.2880 4.2880 6.9249 6.9250 7.2678 7.2679 7.9089 7.9090
10.1409 10.1409 10.4820 10.4820 11.7784 11.7812 11.8239 11.8269
12.1871 12.1906 12.2542 12.2577
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.4619-0.0000 ( 9290 PWs) bands (ev):
-46.3005 -46.3005 -46.2988 -46.2988 -46.2978 -46.2978 -45.9309 -45.9309
-45.9266 -45.9266 -45.9263 -45.9263 -18.4276 -18.4196 -18.3961 -18.3793
-18.3738 -18.3685 -18.2740 -18.2722 -18.2409 -18.2240 -18.2138 -18.2107
-18.1987 -18.1925 -18.1813 -18.1794 -18.1779 -18.1734 -18.0674 -18.0612
-18.0479 -18.0320 -18.0149 -18.0079 -17.9104 -17.9097 -17.8892 -17.8755
-17.8608 -17.8523 -17.8268 -17.8263 -17.8200 -17.8180 -17.8088 -17.8078
-15.8181 -15.8175 -15.6471 -15.6457 -15.5657 -15.5648 -9.7579 -9.7579
-9.5611 -9.5611 -9.5526 -9.5526 -1.4583 -1.4583 -1.3043 -1.3042
-1.1497 -1.1496 -0.1755 -0.1754 0.1499 0.1500 0.4549 0.4551
0.6848 0.6850 0.8063 0.8068 0.9233 0.9237 3.9323 3.9329
4.1038 4.1053 4.3297 4.3315 4.4091 4.4091 4.4567 4.4574
4.5733 4.5734 8.7064 8.7066 9.6580 9.6580 9.7433 9.7436
9.8650 9.8650 9.8801 9.8801 10.6298 10.6300 11.2651 11.2660
11.8840 11.8853 12.3805 12.3812
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.4619 0.2320 ( 9325 PWs) bands (ev):
-46.3005 -46.3005 -46.2988 -46.2988 -46.2978 -46.2978 -45.9310 -45.9310
-45.9267 -45.9267 -45.9263 -45.9263 -18.4300 -18.4177 -18.3939 -18.3795
-18.3751 -18.3692 -18.2814 -18.2701 -18.2353 -18.2298 -18.2178 -18.2098
-18.2043 -18.1891 -18.1849 -18.1834 -18.1802 -18.1734 -18.0750 -18.0511
-18.0426 -18.0232 -18.0157 -18.0057 -17.9118 -17.9093 -17.8863 -17.8744
-17.8602 -17.8508 -17.8304 -17.8251 -17.8209 -17.8179 -17.8107 -17.8054
-15.8012 -15.8007 -15.6360 -15.6349 -15.5606 -15.5599 -9.8303 -9.8303
-9.6434 -9.6433 -9.6210 -9.6209 -1.2254 -1.2253 -1.0584 -1.0582
-0.9265 -0.9263 -0.0887 -0.0886 0.2125 0.2126 0.4879 0.4882
0.6790 0.6794 0.8188 0.8192 0.9394 0.9397 3.8583 3.8589
4.0139 4.0153 4.2067 4.2073 4.2946 4.2953 4.3760 4.3764
4.5031 4.5034 8.4893 8.4895 8.9849 8.9851 9.1601 9.1605
9.6990 9.6991 10.1576 10.1580 10.8911 10.8923 11.4450 11.4464
11.9960 11.9975 12.2940 12.2952
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.4619 0.4640 ( 9317 PWs) bands (ev):
-46.3003 -46.3003 -46.2987 -46.2987 -46.2978 -46.2978 -45.9310 -45.9310
-45.9268 -45.9268 -45.9263 -45.9263 -18.4296 -18.4184 -18.3902 -18.3787
-18.3780 -18.3711 -18.2867 -18.2732 -18.2447 -18.2278 -18.2213 -18.2116
-18.2052 -18.1931 -18.1896 -18.1869 -18.1825 -18.1777 -18.0671 -18.0512
-18.0319 -18.0176 -18.0053 -18.0008 -17.9121 -17.9086 -17.8825 -17.8724
-17.8569 -17.8494 -17.8331 -17.8274 -17.8219 -17.8176 -17.8100 -17.8051
-15.7670 -15.7667 -15.6132 -15.6129 -15.5500 -15.5499 -9.9702 -9.9702
-9.8021 -9.8020 -9.7529 -9.7528 -0.7204 -0.7204 -0.5180 -0.5179
-0.4471 -0.4469 0.1373 0.1375 0.3577 0.3578 0.5343 0.5348
0.6163 0.6168 0.8357 0.8359 0.9769 0.9770 3.7346 3.7352
3.8377 3.8388 3.9565 3.9567 4.0439 4.0447 4.2103 4.2105
4.3705 4.3707 7.7221 7.7224 7.9000 7.9000 8.1734 8.1737
10.0171 10.0174 10.6249 10.6254 11.3764 11.3775 11.7351 11.7380
11.8931 11.8957 12.0593 12.0615
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.4619-0.6960 ( 9316 PWs) bands (ev):
-46.3002 -46.3002 -46.2986 -46.2986 -46.2977 -46.2977 -45.9311 -45.9311
-45.9268 -45.9268 -45.9263 -45.9263 -18.4245 -18.4233 -18.3860 -18.3843
-18.3744 -18.3742 -18.2814 -18.2813 -18.2461 -18.2445 -18.2124 -18.2117
-18.2000 -18.1988 -18.1907 -18.1897 -18.1820 -18.1810 -18.0595 -18.0540
-18.0276 -18.0173 -17.9985 -17.9976 -17.9115 -17.9082 -17.8809 -17.8723
-17.8525 -17.8514 -17.8325 -17.8310 -17.8215 -17.8176 -17.8086 -17.8064
-15.7495 -15.7495 -15.6020 -15.6017 -15.5447 -15.5445 -10.0378 -10.0378
-9.8788 -9.8788 -9.8167 -9.8167 -0.4380 -0.4380 -0.2067 -0.2067
-0.1846 -0.1846 0.3592 0.3594 0.4685 0.4685 0.4864 0.4864
0.4955 0.4957 0.8393 0.8394 0.9990 0.9991 3.7023 3.7030
3.7530 3.7535 3.8271 3.8273 3.8919 3.8921 4.1232 4.1235
4.3059 4.3059 7.2875 7.2878 7.3998 7.3999 7.7133 7.7136
10.6217 10.6218 10.6338 10.6339 11.5428 11.5437 11.6691 11.6704
11.7759 11.7770 12.1363 12.1376
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3464-0.0000 ( 9265 PWs) bands (ev):
-46.3008 -46.3008 -46.2985 -46.2985 -46.2979 -46.2979 -45.9310 -45.9310
-45.9265 -45.9265 -45.9263 -45.9263 -18.4264 -18.4264 -18.3864 -18.3864
-18.3707 -18.3707 -18.2850 -18.2850 -18.2274 -18.2274 -18.2091 -18.2091
-18.1919 -18.1919 -18.1828 -18.1828 -18.1745 -18.1745 -18.0613 -18.0613
-18.0437 -18.0437 -18.0058 -18.0058 -17.9176 -17.9176 -17.8786 -17.8786
-17.8491 -17.8491 -17.8275 -17.8275 -17.8213 -17.8213 -17.8075 -17.8075
-15.8356 -15.8356 -15.6369 -15.6369 -15.5605 -15.5605 -9.7579 -9.7579
-9.5619 -9.5619 -9.5517 -9.5517 -1.4590 -1.4590 -1.3027 -1.3027
-1.1446 -1.1446 -0.0357 -0.0357 -0.0254 -0.0254 0.5138 0.5138
0.7052 0.7052 0.7362 0.7362 0.9517 0.9517 3.9939 3.9939
4.0163 4.0163 4.3374 4.3374 4.4061 4.4061 4.4518 4.4518
4.6020 4.6020 8.4551 8.4551 9.6579 9.6579 9.8624 9.8624
9.8820 9.8820 10.2594 10.2594 10.3328 10.3328 11.5562 11.5562
11.5778 11.5778 12.4693 12.4693
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3464 0.2320 ( 9298 PWs) bands (ev):
-46.3007 -46.3007 -46.2985 -46.2985 -46.2978 -46.2978 -45.9310 -45.9310
-45.9265 -45.9265 -45.9263 -45.9263 -18.4283 -18.4229 -18.3904 -18.3814
-18.3733 -18.3695 -18.2863 -18.2799 -18.2336 -18.2304 -18.2124 -18.2037
-18.2008 -18.1899 -18.1886 -18.1828 -18.1773 -18.1744 -18.0668 -18.0622
-18.0358 -18.0308 -18.0085 -18.0036 -17.9188 -17.9182 -17.8772 -17.8758
-17.8503 -17.8483 -17.8295 -17.8261 -17.8211 -17.8204 -17.8090 -17.8069
-15.8147 -15.8146 -15.6301 -15.6299 -15.5549 -15.5548 -9.8303 -9.8302
-9.6457 -9.6457 -9.6185 -9.6185 -1.2249 -1.2249 -1.0568 -1.0568
-0.9230 -0.9230 0.0440 0.0441 0.0480 0.0481 0.5342 0.5346
0.7069 0.7077 0.7568 0.7570 0.9614 0.9616 3.9170 3.9178
3.9296 3.9303 4.2153 4.2154 4.3038 4.3039 4.3638 4.3639
4.5261 4.5262 8.2869 8.2870 9.0057 9.0058 9.2245 9.2246
9.6507 9.6510 10.4943 10.4943 10.6776 10.6777 11.7217 11.7220
11.7276 11.7283 12.2876 12.2888
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3464 0.4640 ( 9310 PWs) bands (ev):
-46.3005 -46.3005 -46.2984 -46.2984 -46.2978 -46.2978 -45.9312 -45.9312
-45.9266 -45.9266 -45.9263 -45.9263 -18.4267 -18.4205 -18.3900 -18.3800
-18.3751 -18.3713 -18.2816 -18.2792 -18.2456 -18.2265 -18.2183 -18.2113
-18.2021 -18.1962 -18.1917 -18.1879 -18.1782 -18.1767 -18.0675 -18.0631
-18.0208 -18.0182 -18.0059 -18.0031 -17.9203 -17.9196 -17.8738 -17.8726
-17.8496 -17.8481 -17.8290 -17.8268 -17.8211 -17.8200 -17.8098 -17.8071
-15.7718 -15.7717 -15.6164 -15.6162 -15.5434 -15.5433 -9.9699 -9.9699
-9.8072 -9.8072 -9.7476 -9.7475 -0.7194 -0.7194 -0.5169 -0.5169
-0.4456 -0.4455 0.2238 0.2242 0.2507 0.2510 0.5413 0.5421
0.6615 0.6626 0.8003 0.8004 0.9858 0.9860 3.7287 3.7295
3.8260 3.8270 3.9664 3.9665 4.0657 4.0658 4.1869 4.1869
4.3849 4.3850 7.6089 7.6090 7.8842 7.8842 8.2345 8.2346
9.8934 9.8937 10.8764 10.8767 11.2273 11.2274 11.7007 11.7010
11.9912 11.9922 12.0582 12.0586
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3464-0.6960 ( 9322 PWs) bands (ev):
-46.3005 -46.3005 -46.2984 -46.2984 -46.2977 -46.2977 -45.9312 -45.9312
-45.9266 -45.9266 -45.9264 -45.9264 -18.4224 -18.4224 -18.3856 -18.3856
-18.3735 -18.3735 -18.2792 -18.2792 -18.2433 -18.2433 -18.2121 -18.2121
-18.2014 -18.2014 -18.1918 -18.1918 -18.1779 -18.1779 -18.0659 -18.0659
-18.0134 -18.0134 -18.0030 -18.0030 -17.9207 -17.9207 -17.8720 -17.8720
-17.8483 -17.8483 -17.8273 -17.8273 -17.8216 -17.8216 -17.8084 -17.8084
-15.7496 -15.7496 -15.6098 -15.6098 -15.5375 -15.5375 -10.0375 -10.0375
-9.8853 -9.8853 -9.8100 -9.8100 -0.4378 -0.4378 -0.2081 -0.2081
-0.1821 -0.1821 0.3636 0.3636 0.4713 0.4713 0.4888 0.4888
0.5085 0.5085 0.8231 0.8231 1.0022 1.0022 3.6404 3.6404
3.8348 3.8348 3.8364 3.8364 3.8860 3.8860 4.0954 4.0954
4.3172 4.3172 7.1947 7.1947 7.3741 7.3741 7.7744 7.7744
10.4913 10.4913 10.5851 10.5851 11.6587 11.6587 11.7153 11.7153
11.9152 11.9152 12.0581 12.0581
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5774-0.0000 ( 9298 PWs) bands (ev):
-46.3000 -46.3000 -46.2992 -46.2992 -46.2980 -46.2980 -45.9307 -45.9307
-45.9266 -45.9266 -45.9264 -45.9264 -18.4148 -18.4148 -18.3892 -18.3892
-18.3761 -18.3761 -18.2534 -18.2534 -18.2422 -18.2422 -18.2202 -18.2202
-18.1915 -18.1915 -18.1816 -18.1816 -18.1779 -18.1779 -18.0603 -18.0603
-18.0444 -18.0444 -18.0221 -18.0221 -17.9008 -17.9008 -17.8857 -17.8857
-17.8658 -17.8658 -17.8223 -17.8223 -17.8164 -17.8164 -17.8106 -17.8106
-15.7946 -15.7946 -15.6385 -15.6385 -15.5909 -15.5909 -9.7579 -9.7579
-9.5589 -9.5589 -9.5549 -9.5549 -1.4599 -1.4599 -1.2790 -1.2790
-1.1985 -1.1985 -0.0827 -0.0827 0.1719 0.1719 0.2177 0.2177
0.7825 0.7825 0.8256 0.8256 0.9484 0.9484 3.9841 3.9841
4.1122 4.1122 4.2030 4.2030 4.4708 4.4708 4.4798 4.4798
4.5584 4.5584 9.2656 9.2656 9.4277 9.4277 9.6586 9.6586
9.8696 9.8696 9.8759 9.8759 10.1262 10.1262 11.5856 11.5856
11.9954 11.9954 12.1198 12.1198
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5774 0.2320 ( 9299 PWs) bands (ev):
-46.2999 -46.2999 -46.2992 -46.2992 -46.2980 -46.2980 -45.9308 -45.9308
-45.9267 -45.9267 -45.9264 -45.9264 -18.4220 -18.4133 -18.3899 -18.3872
-18.3772 -18.3732 -18.2720 -18.2617 -18.2500 -18.2260 -18.2186 -18.2125
-18.2007 -18.1888 -18.1847 -18.1839 -18.1803 -18.1776 -18.0673 -18.0459
-18.0422 -18.0387 -18.0170 -18.0170 -17.9025 -17.8998 -17.8851 -17.8823
-17.8657 -17.8607 -17.8239 -17.8233 -17.8172 -17.8171 -17.8120 -17.8093
-15.7835 -15.7834 -15.6255 -15.6253 -15.5834 -15.5832 -9.8305 -9.8305
-9.6375 -9.6374 -9.6271 -9.6269 -1.2283 -1.2282 -1.0372 -1.0370
-0.9685 -0.9684 -0.0024 -0.0024 0.2357 0.2358 0.2687 0.2687
0.7689 0.7692 0.8237 0.8238 0.9696 0.9696 3.9066 3.9067
4.0377 4.0383 4.0711 4.0717 4.3584 4.3584 4.3805 4.3806
4.5034 4.5035 8.8560 8.8561 8.9053 8.9057 9.0883 9.0889
9.7998 9.7999 10.0179 10.0184 10.4786 10.4787 11.7404 11.7410
12.0665 12.0675 12.2012 12.2023
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5774 0.4640 ( 9293 PWs) bands (ev):
-46.2998 -46.2998 -46.2991 -46.2991 -46.2979 -46.2979 -45.9309 -45.9309
-45.9268 -45.9268 -45.9265 -45.9265 -18.4262 -18.4189 -18.3900 -18.3818
-18.3760 -18.3760 -18.2848 -18.2775 -18.2567 -18.2233 -18.2150 -18.2125
-18.2060 -18.1910 -18.1888 -18.1883 -18.1812 -18.1807 -18.0559 -18.0380
-18.0324 -18.0287 -18.0087 -18.0085 -17.9012 -17.8995 -17.8822 -17.8788
-17.8611 -17.8555 -17.8270 -17.8264 -17.8189 -17.8185 -17.8125 -17.8098
-15.7609 -15.7608 -15.5990 -15.5988 -15.5679 -15.5677 -9.9706 -9.9706
-9.7891 -9.7890 -9.7662 -9.7660 -0.7237 -0.7236 -0.5069 -0.5068
-0.4701 -0.4699 0.1958 0.1960 0.3749 0.3751 0.3840 0.3842
0.6958 0.6963 0.7928 0.7929 1.0139 1.0139 3.7163 3.7166
3.8729 3.8737 3.9022 3.9031 4.1019 4.1020 4.1759 4.1760
4.3946 4.3947 7.8987 7.8988 7.9148 7.9151 8.0754 8.0757
10.2669 10.2672 10.4947 10.4953 11.0096 11.0106 11.9150 11.9161
11.9301 11.9322 12.0840 12.0859
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5774-0.6960 ( 9302 PWs) bands (ev):
-46.2997 -46.2997 -46.2990 -46.2990 -46.2978 -46.2978 -45.9309 -45.9309
-45.9268 -45.9268 -45.9265 -45.9265 -18.4246 -18.4246 -18.3847 -18.3847
-18.3769 -18.3769 -18.2865 -18.2865 -18.2466 -18.2466 -18.2139 -18.2139
-18.1967 -18.1967 -18.1892 -18.1892 -18.1823 -18.1823 -18.0418 -18.0418
-18.0244 -18.0244 -18.0055 -18.0055 -17.8993 -17.8993 -17.8791 -17.8791
-17.8558 -17.8558 -17.8285 -17.8285 -17.8196 -17.8196 -17.8118 -17.8118
-15.7494 -15.7494 -15.5854 -15.5854 -15.5599 -15.5599 -10.0384 -10.0384
-9.8624 -9.8624 -9.8334 -9.8334 -0.4383 -0.4383 -0.2021 -0.2021
-0.1915 -0.1915 0.3316 0.3316 0.4653 0.4653 0.4829 0.4829
0.5676 0.5676 0.7456 0.7456 1.0371 1.0371 3.5903 3.5903
3.8437 3.8437 3.8859 3.8859 3.8967 3.8967 4.0608 4.0608
4.3402 4.3402 7.4285 7.4285 7.4394 7.4394 7.6077 7.6077
10.6697 10.6697 10.9628 10.9628 11.4303 11.4303 11.5154 11.5154
11.6607 11.6607 11.9514 11.9514
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 5.3046 ev
! total energy = -778.46123134 Ry
Harris-Foulkes estimate = -778.46123135 Ry
estimated scf accuracy < 4.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -488.39652035 Ry
hartree contribution = 281.63050748 Ry
xc contribution = -133.89327340 Ry
ewald contribution = -437.80194508 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 12 iterations
Writing output data file Na2O2.save
init_run : 5.20s CPU 2.77s WALL ( 1 calls)
electrons : 184.44s CPU 106.39s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.68s CPU 2.45s WALL ( 1 calls)
potinit : 0.16s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 162.01s CPU 94.40s WALL ( 12 calls)
sum_band : 21.43s CPU 11.45s WALL ( 12 calls)
v_of_rho : 0.18s CPU 0.09s WALL ( 13 calls)
v_h : 0.01s CPU 0.01s WALL ( 13 calls)
v_xc : 0.17s CPU 0.09s WALL ( 13 calls)
newd : 0.54s CPU 0.28s WALL ( 13 calls)
mix_rho : 0.15s CPU 0.08s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.47s CPU 0.26s WALL ( 500 calls)
cegterg : 158.87s CPU 92.72s WALL ( 240 calls)
Called by sum_band:
sum_band:bec : 1.00s CPU 0.52s WALL ( 240 calls)
addusdens : 0.33s CPU 0.21s WALL ( 12 calls)
Called by *egterg:
h_psi : 92.54s CPU 50.81s WALL ( 1127 calls)
s_psi : 6.80s CPU 3.60s WALL ( 1127 calls)
g_psi : 0.24s CPU 0.14s WALL ( 867 calls)
cdiaghg : 37.09s CPU 24.78s WALL ( 1107 calls)
cegterg:over : 8.76s CPU 5.18s WALL ( 867 calls)
cegterg:upda : 7.63s CPU 4.52s WALL ( 867 calls)
cegterg:last : 1.70s CPU 1.42s WALL ( 241 calls)
cdiaghg:chol : 2.23s CPU 1.46s WALL ( 1107 calls)
cdiaghg:inve : 1.46s CPU 1.02s WALL ( 1107 calls)
cdiaghg:para : 2.76s CPU 1.82s WALL ( 2214 calls)
Called by h_psi:
h_psi:vloc : 76.89s CPU 42.45s WALL ( 1127 calls)
h_psi:vnl : 15.15s CPU 8.12s WALL ( 1127 calls)
add_vuspsi : 7.56s CPU 3.98s WALL ( 1127 calls)
General routines
calbec : 10.68s CPU 5.71s WALL ( 1367 calls)
fft : 0.42s CPU 0.19s WALL ( 387 calls)
ffts : 0.06s CPU 0.03s WALL ( 100 calls)
fftw : 83.46s CPU 45.77s WALL ( 325908 calls)
interpolate : 0.16s CPU 0.07s WALL ( 100 calls)
Parallel routines
fft_scatter : 46.34s CPU 25.69s WALL ( 326395 calls)
PWSCF : 3m13.90s CPU 1m55.12s WALL
This run was terminated on: 4:26:38 12Feb2017
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JOB DONE.
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