Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:21:34
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 29 29 8 2557 2557 384
Max 30 30 9 2577 2577 397
Sum 1045 1045 301 92569 92569 14015
bravais-lattice index = 14
lattice parameter (alat) = 6.8975 a.u.
unit-cell volume = 957.6746 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 68.00
number of Kohn-Sham states= 82
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 320.0000 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)= 6.897500 celldm(2)= 1.000000 celldm(3)= 3.369863
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 3.369863 )
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 0.296748 )
PseudoPot. # 1 for As read from file:
/users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 91883ac77fc8b4c49e33555c42516b17
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1209 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ti read from file:
/users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF
MD5 check sum: 490816c065db03488b8f3a1c39de4952
Pseudo is Norm-conserving, Zval = 12.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 600 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
atomic species valence mass pseudopotential
As 5.00 74.92160 As( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
12 Sym. Ops., with inversion, found
(note: 12 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
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 inversion
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 [1,0,0]
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. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 0 -1 0 )
( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 1 1 0 )
( -1 0 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 [0,1,0]
cryst. s(11) = ( 1 1 0 )
( 0 -1 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) = ( 0 -1 0 )
( -1 0 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_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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083
k( 2) = ( 0.0000000 0.0000000 0.0989160), wk = 0.0104167
k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.1443376 0.0989160), wk = 0.0312500
k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2886751 0.0989160), wk = 0.0312500
k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.4330127 0.0989160), wk = 0.0312500
k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250
k( 10) = ( 0.0000000 -0.5773503 0.0989160), wk = 0.0312500
k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.2165064 0.0989160), wk = 0.0625000
k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000
k( 14) = ( 0.1250000 0.3608439 0.0989160), wk = 0.0625000
k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000
k( 16) = ( 0.1250000 0.5051815 0.0989160), wk = 0.0625000
k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.4330127 0.0989160), wk = 0.0625000
k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.5773503 0.0989160), wk = 0.0625000
k( 21) = ( 0.0000000 0.1443376 -0.0989160), wk = 0.0312500
k( 22) = ( 0.0000000 0.2886751 -0.0989160), wk = 0.0312500
k( 23) = ( 0.0000000 0.4330127 -0.0989160), wk = 0.0312500
k( 24) = ( -0.1250000 0.3608439 -0.0989160), wk = 0.0625000
k( 25) = ( -0.1250000 0.5051815 -0.0989160), wk = 0.0625000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167
k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500
k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500
k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500
k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250
k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500
k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000
k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000
k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000
k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000
k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000
k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000
k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000
k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500
k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500
k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500
k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000
k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000
Dense grid: 92569 G-vectors FFT dimensions: ( 40, 40, 135)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.82 Mb ( 658, 82)
NL pseudopotentials 0.96 Mb ( 329, 192)
Each V/rho on FFT grid 0.10 Mb ( 6400)
Each G-vector array 0.02 Mb ( 2573)
G-vector shells 0.01 Mb ( 1301)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.29 Mb ( 658, 328)
Each subspace H/S matrix 0.10 Mb ( 82, 82)
Each <psi_i|beta_j> matrix 0.48 Mb ( 192, 2, 82)
Arrays for rho mixing 0.78 Mb ( 6400, 8)
Initial potential from superposition of free atoms
starting charge 67.55134, renormalised to 68.00000
Starting wfc are 32 randomized atomic wfcs + 50 random wfc
total cpu time spent up to now is 2.7 secs
per-process dynamical memory: 41.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 10.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 8.48E-04, avg # of iterations = 5.4
total cpu time spent up to now is 30.5 secs
total energy = -543.58198969 Ry
Harris-Foulkes estimate = -543.95696146 Ry
estimated scf accuracy < 0.49732698 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.31E-04, avg # of iterations = 6.8
total cpu time spent up to now is 45.1 secs
total energy = -543.46102593 Ry
Harris-Foulkes estimate = -544.25185942 Ry
estimated scf accuracy < 2.21920383 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.31E-04, avg # of iterations = 4.1
total cpu time spent up to now is 54.9 secs
total energy = -543.82970416 Ry
Harris-Foulkes estimate = -543.87418712 Ry
estimated scf accuracy < 0.26063008 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.83E-04, avg # of iterations = 6.6
total cpu time spent up to now is 63.8 secs
total energy = -543.84143752 Ry
Harris-Foulkes estimate = -543.89238905 Ry
estimated scf accuracy < 0.70192498 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.83E-04, avg # of iterations = 1.9
total cpu time spent up to now is 70.0 secs
total energy = -543.86045390 Ry
Harris-Foulkes estimate = -543.86211455 Ry
estimated scf accuracy < 0.01523623 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.24E-05, avg # of iterations = 8.2
total cpu time spent up to now is 82.4 secs
total energy = -543.86458057 Ry
Harris-Foulkes estimate = -543.86481091 Ry
estimated scf accuracy < 0.00293045 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.31E-06, avg # of iterations = 2.5
total cpu time spent up to now is 88.9 secs
total energy = -543.86456417 Ry
Harris-Foulkes estimate = -543.86467963 Ry
estimated scf accuracy < 0.00199353 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.93E-06, avg # of iterations = 1.0
total cpu time spent up to now is 94.8 secs
total energy = -543.86453851 Ry
Harris-Foulkes estimate = -543.86460410 Ry
estimated scf accuracy < 0.00053744 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.90E-07, avg # of iterations = 5.9
total cpu time spent up to now is 103.4 secs
total energy = -543.86459906 Ry
Harris-Foulkes estimate = -543.86460506 Ry
estimated scf accuracy < 0.00005139 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 7.56E-08, avg # of iterations = 4.3
total cpu time spent up to now is 111.1 secs
total energy = -543.86460375 Ry
Harris-Foulkes estimate = -543.86460450 Ry
estimated scf accuracy < 0.00000282 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.14E-09, avg # of iterations = 5.6
total cpu time spent up to now is 121.5 secs
total energy = -543.86460480 Ry
Harris-Foulkes estimate = -543.86460485 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 12 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.89E-10, avg # of iterations = 3.2
total cpu time spent up to now is 129.0 secs
total energy = -543.86460482 Ry
Harris-Foulkes estimate = -543.86460484 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 13 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.93E-10, avg # of iterations = 2.4
total cpu time spent up to now is 135.9 secs
total energy = -543.86460483 Ry
Harris-Foulkes estimate = -543.86460483 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 14 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.12E-11, avg # of iterations = 3.9
total cpu time spent up to now is 143.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11527 PWs) bands (ev):
-45.9482 -45.9482 -45.9454 -45.9454 -45.9373 -45.9373 -45.9345 -45.9345
-22.6458 -22.6458 -22.6321 -22.6321 -22.6194 -22.6194 -22.6081 -22.6081
-22.0051 -22.0051 -21.9921 -21.9921 -21.9889 -21.9889 -21.9795 -21.9795
-21.9794 -21.9794 -21.9763 -21.9763 -21.9286 -21.9286 -21.8998 -21.8998
-1.3434 -1.3434 -0.6288 -0.6288 -0.4843 -0.4843 0.6236 0.6236
5.4409 5.4409 7.7682 7.7682 7.9699 7.9699 8.7072 8.7072
8.8109 8.8109 9.5149 9.5149 9.5560 9.5560 9.6125 9.6125
9.6500 9.6500 10.5738 10.5738 11.3213 11.3213 11.3240 11.3240
11.3649 11.3649 11.3911 11.3911 11.8218 11.8218 11.8534 11.8534
11.9511 11.9512 12.0405 12.0405 12.0672 12.0672 12.0853 12.0853
12.3753 12.3753
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 0.0000 0.0000 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 0.0989 ( 11526 PWs) bands (ev):
-45.9476 -45.9476 -45.9463 -45.9463 -45.9364 -45.9364 -45.9351 -45.9351
-22.6433 -22.6433 -22.6370 -22.6370 -22.6152 -22.6152 -22.6100 -22.6100
-22.0002 -22.0002 -21.9914 -21.9914 -21.9899 -21.9899 -21.9880 -21.9880
-21.9785 -21.9785 -21.9769 -21.9769 -21.9193 -21.9193 -21.9055 -21.9055
-1.2507 -1.2507 -0.9822 -0.9822 -0.0438 -0.0438 0.4198 0.4198
5.7901 5.7901 6.6817 6.6817 8.8008 8.8008 8.9039 8.9039
9.0792 9.0792 9.1292 9.1292 9.1802 9.1802 10.1512 10.1512
10.1675 10.1675 10.2362 10.2362 10.8752 10.8752 10.9318 10.9318
11.3903 11.3903 11.3934 11.3934 11.5797 11.5797 11.5908 11.5908
11.9639 11.9639 11.9906 11.9906 12.2490 12.2490 12.2607 12.2607
12.4885 12.4885
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 0.8902 0.8902 0.7815 0.7815
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443-0.0000 ( 11565 PWs) bands (ev):
-45.9474 -45.9474 -45.9448 -45.9448 -45.9365 -45.9365 -45.9339 -45.9339
-22.6480 -22.6480 -22.6354 -22.6354 -22.6228 -22.6228 -22.6124 -22.6124
-22.0052 -22.0052 -21.9986 -21.9986 -21.9951 -21.9951 -21.9850 -21.9850
-21.9836 -21.9836 -21.9788 -21.9788 -21.9280 -21.9280 -21.9012 -21.9012
-1.1468 -1.1468 -0.4782 -0.4782 -0.3348 -0.3348 0.6635 0.6635
5.6851 5.6851 7.6939 7.6939 7.8257 7.8257 8.4885 8.4885
8.8104 8.8104 9.2222 9.2222 9.3009 9.3009 9.5431 9.5431
9.5706 9.5706 10.1005 10.1005 10.4453 10.4453 10.7646 10.7646
10.8042 10.8042 11.5312 11.5312 11.6854 11.6854 11.6994 11.6994
11.8478 11.8478 11.9983 11.9983 12.2954 12.2954 12.5463 12.5463
12.6045 12.6045
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 0.9965 0.9965 0.0034 0.0034 0.0012 0.0012
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1443 0.0989 ( 11544 PWs) bands (ev):
-45.9468 -45.9468 -45.9456 -45.9456 -45.9357 -45.9357 -45.9344 -45.9344
-22.6456 -22.6456 -22.6398 -22.6398 -22.6189 -22.6189 -22.6142 -22.6142
-22.0008 -22.0008 -21.9978 -21.9978 -21.9962 -21.9962 -21.9895 -21.9895
-21.9837 -21.9837 -21.9815 -21.9815 -21.9195 -21.9195 -21.9066 -21.9066
-1.0590 -1.0590 -0.8058 -0.8058 0.0673 0.0673 0.4845 0.4845
5.9862 5.9862 6.7560 6.7560 8.5730 8.5730 8.7748 8.7748
8.8715 8.8715 8.9029 8.9029 9.1506 9.1506 9.6777 9.6777
9.7731 9.7731 10.0705 10.0705 10.1260 10.1260 10.5777 10.5777
11.0438 11.0438 11.3251 11.3251 11.5052 11.5052 11.6172 11.6172
12.1210 12.1210 12.2768 12.2768 12.4210 12.4210 12.4862 12.4862
12.5404 12.5404
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 0.9995 0.9995 0.3401 0.3401
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.0000 ( 11581 PWs) bands (ev):
-45.9454 -45.9454 -45.9433 -45.9433 -45.9345 -45.9345 -45.9325 -45.9325
-22.6533 -22.6533 -22.6439 -22.6439 -22.6309 -22.6309 -22.6232 -22.6232
-22.0137 -22.0137 -22.0123 -22.0123 -22.0067 -22.0067 -21.9995 -21.9995
-21.9939 -21.9939 -21.9798 -21.9798 -21.9258 -21.9258 -21.9045 -21.9045
-0.6017 -0.6017 -0.0758 -0.0758 0.0636 0.0636 0.7599 0.7599
6.3626 6.3626 7.2116 7.2116 7.2392 7.2392 7.8322 7.8322
8.2908 8.2908 8.8461 8.8461 8.9640 8.9640 9.0328 9.0328
9.4168 9.4168 9.4257 9.4257 9.5090 9.5090 10.2665 10.2665
10.5294 10.5294 11.2511 11.2511 11.5287 11.5287 11.9213 11.9213
11.9971 11.9971 12.0643 12.0643 12.4032 12.4032 12.5386 12.5386
12.7388 12.7388
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 0.9971 0.9971 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887 0.0989 ( 11575 PWs) bands (ev):
-45.9449 -45.9449 -45.9439 -45.9439 -45.9339 -45.9339 -45.9329 -45.9329
-22.6515 -22.6515 -22.6470 -22.6470 -22.6282 -22.6282 -22.6246 -22.6246
-22.0130 -22.0130 -22.0118 -22.0118 -22.0058 -22.0058 -22.0016 -22.0016
-21.9911 -21.9911 -21.9845 -21.9845 -21.9194 -21.9194 -21.9090 -21.9090
-0.5294 -0.5294 -0.3243 -0.3243 0.3527 0.3527 0.6429 0.6429
6.4876 6.4876 6.8058 6.8058 7.6724 7.6724 7.9678 7.9678
8.1222 8.1222 8.4648 8.4648 8.9169 8.9169 9.1157 9.1157
9.4098 9.4098 9.5423 9.5423 9.7925 9.7925 10.1230 10.1230
10.6020 10.6020 10.8888 10.8888 11.8760 11.8760 11.9177 11.9177
11.9355 11.9355 12.2973 12.2973 12.3565 12.3565 12.5804 12.5804
12.5917 12.5917
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 0.0000 0.0000 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 0.4330-0.0000 ( 11591 PWs) bands (ev):
-45.9433 -45.9433 -45.9419 -45.9419 -45.9325 -45.9325 -45.9311 -45.9311
-22.6586 -22.6586 -22.6530 -22.6530 -22.6391 -22.6391 -22.6346 -22.6346
-22.0283 -22.0283 -22.0272 -22.0272 -22.0180 -22.0180 -22.0152 -22.0152
-21.9942 -21.9942 -21.9813 -21.9813 -21.9225 -21.9225 -21.9082 -21.9082
0.1224 0.1224 0.4056 0.4056 0.5366 0.5366 0.8354 0.8354
6.2307 6.2307 6.3991 6.3991 7.0177 7.0177 7.2424 7.2424
7.3200 7.3200 8.6145 8.6145 8.7441 8.7441 8.9379 8.9379
9.1056 9.1056 9.2746 9.2746 9.2810 9.2810 10.1246 10.1246
10.1507 10.1507 11.0309 11.0309 11.4377 11.4377 12.2063 12.2063
12.3744 12.3744 12.5077 12.5077 12.5195 12.5195 12.7156 12.7156
12.8389 12.8389
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 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 0.4330 0.0989 ( 11588 PWs) bands (ev):
-45.9429 -45.9429 -45.9423 -45.9423 -45.9321 -45.9321 -45.9314 -45.9314
-22.6574 -22.6574 -22.6547 -22.6547 -22.6377 -22.6377 -22.6355 -22.6355
-22.0278 -22.0278 -22.0270 -22.0270 -22.0180 -22.0180 -22.0164 -22.0164
-21.9911 -21.9911 -21.9848 -21.9848 -21.9185 -21.9185 -21.9114 -21.9114
0.1663 0.1663 0.2857 0.2857 0.6605 0.6605 0.7877 0.7877
6.2784 6.2784 6.3746 6.3746 6.9416 6.9416 6.9974 6.9974
7.8112 7.8112 8.3655 8.3655 8.8015 8.8015 8.9783 8.9783
8.9853 8.9853 9.1223 9.1223 9.6300 9.6300 9.9701 9.9701
10.2778 10.2778 10.6511 10.6511 11.8442 11.8442 12.3012 12.3012
12.3056 12.3056 12.3835 12.3835 12.5296 12.5296 12.6883 12.6884
12.8091 12.8091
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 0.0000 0.0000 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 0.0000 ( 11592 PWs) bands (ev):
-45.9423 -45.9423 -45.9414 -45.9414 -45.9316 -45.9316 -45.9306 -45.9306
-22.6605 -22.6605 -22.6573 -22.6573 -22.6422 -22.6422 -22.6398 -22.6398
-22.0341 -22.0341 -22.0337 -22.0337 -22.0230 -22.0230 -22.0219 -22.0219
-21.9930 -21.9930 -21.9823 -21.9823 -21.9205 -21.9205 -21.9103 -21.9103
0.5960 0.5960 0.6408 0.6408 0.7483 0.7483 0.7936 0.7936
5.6257 5.6257 6.0278 6.0278 6.5921 6.5921 7.0751 7.0751
8.0453 8.0453 8.0931 8.0931 8.6511 8.6511 8.9497 8.9497
9.0443 9.0443 9.2080 9.2080 9.2281 9.2281 9.9505 9.9505
10.1535 10.1535 11.0077 11.0077 11.4067 11.4067 12.3159 12.3159
12.5042 12.5042 12.6439 12.6439 12.7380 12.7380 12.7700 12.7700
12.9665 12.9666
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 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 0.0989 ( 11570 PWs) bands (ev):
-45.9421 -45.9421 -45.9416 -45.9416 -45.9313 -45.9313 -45.9309 -45.9309
-22.6597 -22.6597 -22.6582 -22.6582 -22.6415 -22.6415 -22.6403 -22.6403
-22.0338 -22.0338 -22.0334 -22.0334 -22.0234 -22.0234 -22.0227 -22.0227
-21.9903 -21.9903 -21.9850 -21.9850 -21.9177 -21.9177 -21.9126 -21.9126
0.6053 0.6053 0.6271 0.6271 0.7621 0.7621 0.7842 0.7842
5.7050 5.7050 5.8974 5.8974 6.7119 6.7119 6.9374 6.9374
8.1737 8.1737 8.1859 8.1859 8.7181 8.7181 8.8677 8.8677
8.9060 8.9060 8.9288 8.9288 9.5934 9.5934 9.9677 9.9677
10.1560 10.1560 10.6023 10.6023 11.8129 11.8129 12.2783 12.2783
12.5495 12.5495 12.6606 12.6606 12.6973 12.6973 12.7830 12.7830
12.9909 12.9909
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 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 11550 PWs) bands (ev):
-45.9459 -45.9459 -45.9437 -45.9437 -45.9351 -45.9351 -45.9329 -45.9329
-22.6517 -22.6517 -22.6413 -22.6413 -22.6285 -22.6285 -22.6199 -22.6199
-22.0094 -22.0094 -22.0083 -22.0083 -22.0037 -22.0037 -21.9949 -21.9949
-21.9922 -21.9922 -21.9800 -21.9800 -21.9266 -21.9266 -21.9036 -21.9036
-0.7750 -0.7750 -0.2008 -0.2008 -0.0598 -0.0598 0.7326 0.7326
6.1480 6.1480 7.4395 7.4395 7.4555 7.4555 8.1053 8.1053
8.8167 8.8167 8.8722 8.8722 8.9210 8.9210 9.1483 9.1483
9.3236 9.3236 9.4329 9.4329 9.6931 9.6931 9.9213 9.9213
10.9615 10.9615 11.6240 11.6240 11.6660 11.6660 11.6895 11.6895
11.8320 11.8320 11.8538 11.8538 12.6121 12.6121 12.6511 12.6511
12.6705 12.6705
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 0.2376 0.2376 0.0140 0.0140 0.0025 0.0025
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.2165 0.0989 ( 11553 PWs) bands (ev):
-45.9455 -45.9455 -45.9444 -45.9444 -45.9345 -45.9345 -45.9334 -45.9334
-22.6497 -22.6497 -22.6448 -22.6448 -22.6255 -22.6255 -22.6215 -22.6215
-22.0087 -22.0087 -22.0072 -22.0072 -22.0028 -22.0028 -21.9970 -21.9970
-21.9904 -21.9904 -21.9847 -21.9847 -21.9195 -21.9195 -21.9084 -21.9084
-0.6974 -0.6974 -0.4759 -0.4759 0.2664 0.2664 0.5968 0.5968
6.3429 6.3429 6.8335 6.8335 8.0657 8.0657 8.2181 8.2181
8.5402 8.5402 8.6137 8.6137 8.9157 8.9157 9.1224 9.1224
9.4520 9.4520 9.5788 9.5788 9.7490 9.7490 9.8692 9.8692
11.0050 11.0050 11.2409 11.2409 11.6327 11.6327 11.7411 11.7411
12.0956 12.0956 12.1061 12.1061 12.5036 12.5036 12.5137 12.5137
12.8488 12.8488
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 0.1412 0.1412 0.0001 0.0001
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1250 0.3608-0.0000 ( 11564 PWs) bands (ev):
-45.9439 -45.9439 -45.9423 -45.9423 -45.9331 -45.9331 -45.9315 -45.9315
-22.6570 -22.6570 -22.6501 -22.6501 -22.6366 -22.6366 -22.6309 -22.6309
-22.0241 -22.0241 -22.0223 -22.0223 -22.0128 -22.0128 -22.0097 -22.0097
-21.9961 -21.9961 -21.9823 -21.9823 -21.9239 -21.9239 -21.9074 -21.9074
-0.1309 -0.1309 0.2490 0.2490 0.3842 0.3842 0.8271 0.8271
6.7942 6.7942 6.8298 6.8298 6.9603 6.9603 7.4201 7.4201
7.5874 7.5874 8.5836 8.5836 8.8161 8.8161 8.8721 8.8721
8.9305 8.9305 9.0449 9.0449 9.1663 9.1663 9.3616 9.3616
11.0504 11.0504 11.3254 11.3254 11.6021 11.6021 11.9950 11.9950
12.1104 12.1104 12.3387 12.3387 12.6370 12.6370 12.7212 12.7212
12.7665 12.7665
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 0.6087 0.6087 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 = 0.1250 0.3608 0.0989 ( 11573 PWs) bands (ev):
-45.9435 -45.9435 -45.9427 -45.9427 -45.9327 -45.9327 -45.9319 -45.9319
-22.6556 -22.6556 -22.6522 -22.6522 -22.6348 -22.6348 -22.6320 -22.6320
-22.0235 -22.0235 -22.0223 -22.0223 -22.0128 -22.0128 -22.0108 -22.0108
-21.9930 -21.9930 -21.9862 -21.9862 -21.9191 -21.9191 -21.9110 -21.9110
-0.0753 -0.0753 0.0791 0.0791 0.5697 0.5697 0.7556 0.7556
6.7263 6.7263 6.7912 6.7912 7.0739 7.0739 7.3259 7.3259
7.8434 7.8434 8.3410 8.3410 8.7318 8.7318 8.8433 8.8433
9.0561 9.0561 9.1209 9.1209 9.2053 9.2053 9.3102 9.3102
11.0265 11.0265 11.1221 11.1221 11.8957 11.8957 12.1039 12.1039
12.1686 12.1686 12.2648 12.2648 12.5071 12.5071 12.6077 12.6077
12.8388 12.8388
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 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 11580 PWs) bands (ev):
-45.9423 -45.9423 -45.9414 -45.9414 -45.9316 -45.9316 -45.9307 -45.9307
-22.6604 -22.6604 -22.6569 -22.6569 -22.6421 -22.6421 -22.6393 -22.6393
-22.0344 -22.0344 -22.0329 -22.0329 -22.0215 -22.0215 -22.0200 -22.0200
-21.9948 -21.9948 -21.9846 -21.9846 -21.9209 -21.9209 -21.9110 -21.9110
0.5118 0.5118 0.6278 0.6278 0.7544 0.7544 0.8484 0.8484
5.9504 5.9504 6.2590 6.2590 6.7550 6.7550 7.1365 7.1365
7.7852 7.7852 8.3332 8.3332 8.5069 8.5069 8.7209 8.7209
8.7753 8.7753 8.8480 8.8480 8.9711 8.9711 9.0511 9.0511
11.0349 11.0349 11.2401 11.2401 11.7552 11.7552 12.2455 12.2455
12.4265 12.4265 12.7198 12.7199 12.7622 12.7623 12.7683 12.7684
12.9223 12.9235
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 0.0000 0.0000 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 = 0.1250 0.5052 0.0989 ( 11595 PWs) bands (ev):
-45.9421 -45.9421 -45.9416 -45.9416 -45.9313 -45.9313 -45.9309 -45.9309
-22.6596 -22.6596 -22.6579 -22.6579 -22.6413 -22.6413 -22.6399 -22.6399
-22.0339 -22.0339 -22.0329 -22.0329 -22.0218 -22.0218 -22.0208 -22.0208
-21.9922 -21.9922 -21.9871 -21.9871 -21.9182 -21.9182 -21.9132 -21.9132
0.5334 0.5334 0.5875 0.5875 0.7891 0.7891 0.8323 0.8323
6.0172 6.0172 6.1691 6.1691 6.8239 6.8239 6.9971 6.9971
8.0026 8.0026 8.3178 8.3178 8.4770 8.4770 8.6328 8.6328
8.7818 8.7818 8.8632 8.8632 8.9679 8.9679 9.0444 9.0444
11.0252 11.0252 11.1022 11.1022 11.9812 11.9812 12.2265 12.2265
12.4952 12.4952 12.6240 12.6241 12.6926 12.6926 12.8047 12.8047
12.9221 12.9223
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 0.0000 0.0000 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 0.4330-0.0000 ( 11560 PWs) bands (ev):
-45.9423 -45.9423 -45.9414 -45.9414 -45.9316 -45.9316 -45.9307 -45.9307
-22.6604 -22.6604 -22.6566 -22.6566 -22.6419 -22.6419 -22.6389 -22.6389
-22.0344 -22.0344 -22.0325 -22.0325 -22.0188 -22.0188 -22.0186 -22.0186
-21.9967 -21.9967 -21.9872 -21.9872 -21.9213 -21.9213 -21.9116 -21.9116
0.4549 0.4549 0.6149 0.6149 0.7447 0.7447 0.8921 0.8921
6.5860 6.5860 6.6420 6.6420 6.6819 6.6819 7.3135 7.3135
7.6372 7.6372 7.8292 7.8292 8.1616 8.1616 8.4344 8.4344
8.5209 8.5209 8.6226 8.6226 8.9053 8.9053 8.9603 8.9603
11.4732 11.4732 11.5990 11.5990 11.7230 11.7230 12.1931 12.1931
12.4525 12.4525 12.7773 12.7774 12.7830 12.7830 12.8109 12.8110
12.8453 12.8454
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 0.6624 0.6624 0.0002 0.0002 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 0.4330 0.0989 ( 11577 PWs) bands (ev):
-45.9421 -45.9421 -45.9416 -45.9416 -45.9313 -45.9313 -45.9309 -45.9309
-22.6595 -22.6595 -22.6576 -22.6576 -22.6411 -22.6411 -22.6395 -22.6395
-22.0338 -22.0338 -22.0325 -22.0325 -22.0198 -22.0198 -22.0187 -22.0187
-21.9944 -21.9944 -21.9894 -21.9894 -21.9187 -21.9187 -21.9138 -21.9138
0.4827 0.4827 0.5550 0.5550 0.8014 0.8014 0.8674 0.8674
6.5812 6.5812 6.6379 6.6379 6.7774 6.7774 7.0628 7.0628
7.8370 7.8370 7.8963 7.8963 8.1488 8.1488 8.2998 8.2998
8.5559 8.5559 8.7458 8.7458 8.8129 8.8129 8.9327 8.9327
11.4992 11.4992 11.6231 11.6231 11.7659 11.7659 12.0714 12.0714
12.5062 12.5062 12.6671 12.6671 12.7112 12.7114 12.8014 12.8014
12.8960 12.8977
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9997 0.9997 0.2500 0.2500 0.0000 0.0000 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 0.5774-0.0000 ( 11580 PWs) bands (ev):
-45.9415 -45.9415 -45.9411 -45.9411 -45.9308 -45.9308 -45.9304 -45.9304
-22.6612 -22.6612 -22.6598 -22.6598 -22.6437 -22.6437 -22.6425 -22.6425
-22.0387 -22.0387 -22.0366 -22.0366 -22.0223 -22.0223 -22.0213 -22.0213
-21.9957 -21.9957 -21.9906 -21.9906 -21.9190 -21.9190 -21.9147 -21.9147
0.7712 0.7712 0.7819 0.7819 0.8985 0.8985 0.9093 0.9093
6.2729 6.2729 6.5977 6.5977 6.8294 6.8294 7.0038 7.0038
7.4476 7.4476 7.4937 7.4937 8.2496 8.2496 8.2938 8.2938
8.3507 8.3507 8.5667 8.5667 8.7296 8.7296 8.7960 8.7960
11.5792 11.5792 11.7505 11.7505 12.1840 12.1840 12.2561 12.2562
12.4162 12.4162 12.4885 12.4886 12.6665 12.6665 12.8064 12.8064
12.8793 12.8793
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.8936 0.8936 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.0989 ( 11576 PWs) bands (ev):
-45.9414 -45.9414 -45.9412 -45.9412 -45.9307 -45.9307 -45.9305 -45.9305
-22.6609 -22.6609 -22.6601 -22.6601 -22.6435 -22.6435 -22.6427 -22.6427
-22.0381 -22.0381 -22.0368 -22.0368 -22.0228 -22.0228 -22.0218 -22.0218
-21.9944 -21.9944 -21.9914 -21.9914 -21.9179 -21.9179 -21.9157 -21.9157
0.7739 0.7739 0.7792 0.7792 0.8996 0.8996 0.9082 0.9082
6.3179 6.3179 6.4526 6.4526 6.9596 6.9596 7.0108 7.0108
7.4613 7.4613 7.5439 7.5439 8.0980 8.0980 8.1588 8.1588
8.3902 8.3902 8.5703 8.5703 8.8189 8.8189 8.8629 8.8629
11.6248 11.6248 11.7160 11.7160 12.1556 12.1556 12.1691 12.1691
12.4420 12.4420 12.4877 12.4877 12.7106 12.7106 12.8541 12.8541
12.9076 12.9077
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.2275 0.2275 0.0004 0.0004 0.0000 0.0000 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 0.1443-0.0989 ( 11544 PWs) bands (ev):
-45.9468 -45.9468 -45.9456 -45.9456 -45.9357 -45.9357 -45.9344 -45.9344
-22.6456 -22.6456 -22.6398 -22.6398 -22.6189 -22.6189 -22.6142 -22.6142
-22.0008 -22.0008 -21.9978 -21.9978 -21.9962 -21.9962 -21.9895 -21.9895
-21.9837 -21.9837 -21.9815 -21.9815 -21.9195 -21.9195 -21.9066 -21.9066
-1.0590 -1.0590 -0.8058 -0.8058 0.0673 0.0673 0.4845 0.4845
5.9862 5.9862 6.7560 6.7560 8.5730 8.5730 8.7747 8.7747
8.8715 8.8715 8.9029 8.9029 9.1506 9.1506 9.6777 9.6777
9.7730 9.7730 10.0704 10.0704 10.1260 10.1260 10.5778 10.5778
11.0438 11.0438 11.3251 11.3251 11.5052 11.5052 11.6171 11.6171
12.1210 12.1210 12.2769 12.2769 12.4210 12.4210 12.4862 12.4862
12.5404 12.5404
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 0.9995 0.9995 0.3403 0.3403
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2887-0.0989 ( 11575 PWs) bands (ev):
-45.9449 -45.9449 -45.9439 -45.9439 -45.9339 -45.9339 -45.9329 -45.9329
-22.6515 -22.6515 -22.6470 -22.6470 -22.6282 -22.6282 -22.6246 -22.6246
-22.0131 -22.0131 -22.0118 -22.0118 -22.0058 -22.0058 -22.0016 -22.0016
-21.9911 -21.9911 -21.9845 -21.9845 -21.9194 -21.9194 -21.9090 -21.9090
-0.5294 -0.5294 -0.3243 -0.3243 0.3527 0.3527 0.6429 0.6429
6.4876 6.4876 6.8058 6.8058 7.6724 7.6724 7.9678 7.9678
8.1222 8.1222 8.4648 8.4648 8.9169 8.9169 9.1157 9.1157
9.4098 9.4098 9.5423 9.5423 9.7925 9.7925 10.1230 10.1230
10.6020 10.6020 10.8888 10.8888 11.8760 11.8760 11.9177 11.9177
11.9355 11.9355 12.2973 12.2973 12.3565 12.3565 12.5803 12.5804
12.5917 12.5917
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 0.0000 0.0000 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 0.4330-0.0989 ( 11588 PWs) bands (ev):
-45.9429 -45.9429 -45.9423 -45.9423 -45.9321 -45.9321 -45.9314 -45.9314
-22.6574 -22.6574 -22.6547 -22.6547 -22.6377 -22.6377 -22.6355 -22.6355
-22.0278 -22.0278 -22.0270 -22.0270 -22.0180 -22.0180 -22.0164 -22.0164
-21.9911 -21.9911 -21.9848 -21.9848 -21.9185 -21.9185 -21.9114 -21.9114
0.1663 0.1663 0.2857 0.2857 0.6605 0.6605 0.7877 0.7877
6.2784 6.2784 6.3746 6.3746 6.9416 6.9416 6.9974 6.9974
7.8112 7.8112 8.3655 8.3655 8.8015 8.8015 8.9783 8.9783
8.9853 8.9853 9.1223 9.1223 9.6300 9.6300 9.9701 9.9701
10.2778 10.2778 10.6511 10.6511 11.8442 11.8442 12.3012 12.3012
12.3056 12.3056 12.3835 12.3835 12.5296 12.5296 12.6883 12.6884
12.8090 12.8090
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 0.0000 0.0000 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 =-0.1250 0.3608-0.0989 ( 11573 PWs) bands (ev):
-45.9435 -45.9435 -45.9427 -45.9427 -45.9327 -45.9327 -45.9319 -45.9319
-22.6556 -22.6556 -22.6522 -22.6522 -22.6348 -22.6348 -22.6320 -22.6320
-22.0235 -22.0235 -22.0223 -22.0223 -22.0128 -22.0128 -22.0108 -22.0108
-21.9930 -21.9930 -21.9861 -21.9861 -21.9191 -21.9191 -21.9110 -21.9110
-0.0753 -0.0753 0.0791 0.0791 0.5697 0.5697 0.7556 0.7556
6.7263 6.7263 6.7912 6.7912 7.0739 7.0739 7.3259 7.3259
7.8434 7.8434 8.3410 8.3410 8.7318 8.7318 8.8433 8.8433
9.0561 9.0561 9.1209 9.1209 9.2053 9.2053 9.3102 9.3102
11.0265 11.0265 11.1220 11.1220 11.8957 11.8957 12.1039 12.1039
12.1686 12.1686 12.2648 12.2648 12.5071 12.5071 12.6077 12.6077
12.8387 12.8388
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 0.0000 0.0000 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 =-0.1250 0.5052-0.0989 ( 11595 PWs) bands (ev):
-45.9421 -45.9421 -45.9416 -45.9416 -45.9313 -45.9313 -45.9309 -45.9309
-22.6596 -22.6596 -22.6579 -22.6579 -22.6413 -22.6413 -22.6399 -22.6399
-22.0339 -22.0339 -22.0329 -22.0329 -22.0218 -22.0218 -22.0208 -22.0208
-21.9923 -21.9923 -21.9871 -21.9871 -21.9182 -21.9182 -21.9132 -21.9132
0.5334 0.5334 0.5875 0.5875 0.7891 0.7891 0.8323 0.8323
6.0172 6.0172 6.1691 6.1691 6.8239 6.8239 6.9971 6.9971
8.0026 8.0026 8.3178 8.3178 8.4770 8.4770 8.6328 8.6328
8.7818 8.7818 8.8632 8.8632 8.9679 8.9679 9.0444 9.0444
11.0252 11.0252 11.1022 11.1022 11.9812 11.9812 12.2265 12.2265
12.4952 12.4952 12.6240 12.6241 12.6926 12.6926 12.8047 12.8047
12.9231 12.9238
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 0.0000 0.0000 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 11.6081 ev
! total energy = -543.86460483 Ry
Harris-Foulkes estimate = -543.86460483 Ry
estimated scf accuracy < 3.0E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -193.95946623 Ry
hartree contribution = 119.72733946 Ry
xc contribution = -103.72268313 Ry
ewald contribution = -365.90931731 Ry
smearing contrib. (-TS) = -0.00047762 Ry
convergence has been achieved in 14 iterations
Writing output data file TiAs.save
init_run : 2.14s CPU 2.22s WALL ( 1 calls)
electrons : 138.94s CPU 140.44s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.98s CPU 2.04s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 125.04s CPU 126.36s WALL ( 15 calls)
sum_band : 13.14s CPU 13.29s WALL ( 15 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls)
v_h : 0.01s CPU 0.01s WALL ( 15 calls)
v_xc : 0.06s CPU 0.06s WALL ( 15 calls)
newd : 0.62s CPU 0.63s WALL ( 15 calls)
mix_rho : 0.08s CPU 0.08s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.48s CPU 0.50s WALL ( 775 calls)
cegterg : 116.66s CPU 117.82s WALL ( 375 calls)
Called by sum_band:
sum_band:bec : 0.24s CPU 0.24s WALL ( 375 calls)
addusdens : 0.10s CPU 0.10s WALL ( 15 calls)
Called by *egterg:
h_psi : 68.76s CPU 69.66s WALL ( 2206 calls)
s_psi : 3.52s CPU 3.52s WALL ( 2206 calls)
g_psi : 0.23s CPU 0.23s WALL ( 1806 calls)
cdiaghg : 26.96s CPU 27.16s WALL ( 2156 calls)
cegterg:over : 6.40s CPU 6.46s WALL ( 1806 calls)
cegterg:upda : 6.02s CPU 6.06s WALL ( 1806 calls)
cegterg:last : 2.16s CPU 2.19s WALL ( 412 calls)
cdiaghg:chol : 1.78s CPU 1.59s WALL ( 2156 calls)
cdiaghg:inve : 1.10s CPU 1.13s WALL ( 2156 calls)
cdiaghg:para : 1.93s CPU 2.01s WALL ( 4312 calls)
Called by h_psi:
h_psi:vloc : 58.14s CPU 58.95s WALL ( 2206 calls)
h_psi:vnl : 10.33s CPU 10.39s WALL ( 2206 calls)
add_vuspsi : 5.30s CPU 5.33s WALL ( 2206 calls)
General routines
calbec : 6.70s CPU 6.73s WALL ( 2581 calls)
fft : 0.10s CPU 0.11s WALL ( 287 calls)
fftw : 64.69s CPU 65.57s WALL ( 409264 calls)
Parallel routines
fft_scatter : 23.11s CPU 23.47s WALL ( 409551 calls)
PWSCF : 2m25.08s CPU 2m28.20s WALL
This run was terminated on: 13:24: 2 3Jan2017
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JOB DONE.
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