Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:14: 7
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 126 126 35 2716 2716 409
Max 127 127 36 2717 2717 412
Sum 9093 9093 2585 195573 195573 29553
bravais-lattice index = 14
lattice parameter (alat) = 18.9039 a.u.
unit-cell volume = 2024.3641 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 2
number of electrons = 178.00
number of Kohn-Sham states= 214
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)= 18.903874 celldm(2)= 1.000000 celldm(3)= 0.299665
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.299665 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 3.337058 )
PseudoPot. # 1 for In read from file:
/users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1241 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for 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
In 13.00 114.81800 In( 1.00)
Ti 12.00 47.86700 Ti( 1.00)
16 Sym. Ops., with inversion, found ( 8 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111
k( 2) = ( 0.0000000 0.0000000 0.3337058), wk = 0.0222222
k( 3) = ( 0.0000000 0.0000000 0.6674117), wk = 0.0222222
k( 4) = ( 0.0000000 0.0000000 1.0011175), wk = 0.0222222
k( 5) = ( 0.0000000 0.0000000 1.3348234), wk = 0.0222222
k( 6) = ( 0.0000000 0.0000000 -1.6685292), wk = 0.0111111
k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444
k( 8) = ( 0.0000000 0.3333333 0.3337058), wk = 0.0888889
k( 9) = ( 0.0000000 0.3333333 0.6674117), wk = 0.0888889
k( 10) = ( 0.0000000 0.3333333 1.0011175), wk = 0.0888889
k( 11) = ( 0.0000000 0.3333333 1.3348234), wk = 0.0888889
k( 12) = ( 0.0000000 0.3333333 -1.6685292), wk = 0.0444444
k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444
k( 14) = ( 0.3333333 0.3333333 0.3337058), wk = 0.0888889
k( 15) = ( 0.3333333 0.3333333 0.6674117), wk = 0.0888889
k( 16) = ( 0.3333333 0.3333333 1.0011175), wk = 0.0888889
k( 17) = ( 0.3333333 0.3333333 1.3348234), wk = 0.0888889
k( 18) = ( 0.3333333 0.3333333 -1.6685292), wk = 0.0444444
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111
k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0222222
k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0222222
k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0222222
k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0222222
k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0111111
k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444
k( 8) = ( 0.0000000 0.3333333 0.1000000), wk = 0.0888889
k( 9) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0888889
k( 10) = ( 0.0000000 0.3333333 0.3000000), wk = 0.0888889
k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0888889
k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0444444
k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444
k( 14) = ( 0.3333333 0.3333333 0.1000000), wk = 0.0888889
k( 15) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889
k( 16) = ( 0.3333333 0.3333333 0.3000000), wk = 0.0888889
k( 17) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889
k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0444444
Dense grid: 195573 G-vectors FFT dimensions: ( 108, 108, 36)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 2.25 Mb ( 690, 214)
NL pseudopotentials 2.51 Mb ( 345, 476)
Each V/rho on FFT grid 0.18 Mb ( 11664)
Each G-vector array 0.02 Mb ( 2717)
G-vector shells 0.01 Mb ( 1348)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 9.01 Mb ( 690, 856)
Each subspace H/S matrix 0.31 Mb ( 142, 142)
Each <psi_i|beta_j> matrix 3.11 Mb ( 476, 2, 214)
Arrays for rho mixing 1.42 Mb ( 11664, 8)
Initial potential from superposition of free atoms
starting charge 177.52294, renormalised to 178.00000
Starting wfc are 180 randomized atomic wfcs + 34 random wfc
total cpu time spent up to now is 11.3 secs
per-process dynamical memory: 98.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 8.7
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.48E-04, avg # of iterations = 4.7
total cpu time spent up to now is 112.1 secs
total energy = -1862.58385424 Ry
Harris-Foulkes estimate = -1863.68592024 Ry
estimated scf accuracy < 1.37769365 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.74E-04, avg # of iterations = 4.5
total cpu time spent up to now is 160.2 secs
total energy = -1862.16153135 Ry
Harris-Foulkes estimate = -1865.30888756 Ry
estimated scf accuracy < 10.41497522 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.74E-04, avg # of iterations = 5.7
total cpu time spent up to now is 207.2 secs
total energy = -1863.38906765 Ry
Harris-Foulkes estimate = -1863.41507594 Ry
estimated scf accuracy < 0.04969899 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.79E-05, avg # of iterations = 4.9
total cpu time spent up to now is 248.3 secs
total energy = -1863.39999918 Ry
Harris-Foulkes estimate = -1863.40989924 Ry
estimated scf accuracy < 0.02446536 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.37E-05, avg # of iterations = 3.3
total cpu time spent up to now is 280.7 secs
total energy = -1863.40424512 Ry
Harris-Foulkes estimate = -1863.40603938 Ry
estimated scf accuracy < 0.00448322 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.52E-06, avg # of iterations = 4.1
total cpu time spent up to now is 315.4 secs
total energy = -1863.40519818 Ry
Harris-Foulkes estimate = -1863.40552128 Ry
estimated scf accuracy < 0.00130624 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.34E-07, avg # of iterations = 2.7
total cpu time spent up to now is 344.7 secs
total energy = -1863.40530579 Ry
Harris-Foulkes estimate = -1863.40532436 Ry
estimated scf accuracy < 0.00006392 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.59E-08, avg # of iterations = 4.5
total cpu time spent up to now is 379.6 secs
total energy = -1863.40532140 Ry
Harris-Foulkes estimate = -1863.40532331 Ry
estimated scf accuracy < 0.00000568 Ry
iteration # 9 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-09, avg # of iterations = 3.2
total cpu time spent up to now is 411.0 secs
total energy = -1863.40532263 Ry
Harris-Foulkes estimate = -1863.40532265 Ry
estimated scf accuracy < 0.00000026 Ry
iteration # 10 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.47E-10, avg # of iterations = 3.6
total cpu time spent up to now is 454.3 secs
total energy = -1863.40532267 Ry
Harris-Foulkes estimate = -1863.40532272 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 11 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.08E-11, avg # of iterations = 2.6
total cpu time spent up to now is 483.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 24349 PWs) bands (ev):
-44.6640 -44.6640 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639
-21.3419 -21.3419 -21.3418 -21.3418 -21.3415 -21.3415 -21.3407 -21.3407
-20.7625 -20.7625 -20.7622 -20.7622 -20.7620 -20.7620 -20.7608 -20.7608
-20.5282 -20.5282 -20.5282 -20.5282 -20.5282 -20.5282 -20.5277 -20.5277
-2.8327 -2.8327 -2.7965 -2.7965 -2.7681 -2.7681 -2.7551 -2.7551
-2.7478 -2.7478 -2.7272 -2.7272 -2.7221 -2.7221 -2.7081 -2.7081
-2.7021 -2.7021 -2.6853 -2.6853 -2.6457 -2.6457 -2.6316 -2.6316
-2.6217 -2.6217 -2.6022 -2.6022 -2.5954 -2.5954 -2.5734 -2.5734
-2.5703 -2.5703 -2.5579 -2.5579 -2.5435 -2.5435 -2.5426 -2.5426
-1.8558 -1.8558 -1.8538 -1.8538 -1.8494 -1.8494 -1.8278 -1.8278
-1.8259 -1.8259 -1.8198 -1.8198 -1.8192 -1.8192 -1.8163 -1.8163
-1.8074 -1.8074 -1.8021 -1.8021 -1.7876 -1.7876 -1.7776 -1.7776
-1.7701 -1.7701 -1.7514 -1.7514 -1.7506 -1.7506 -1.7387 -1.7387
-1.7381 -1.7381 -1.7261 -1.7261 -1.7004 -1.7004 -1.6898 -1.6898
-1.6007 -1.6007 -1.5979 -1.5979 -1.5850 -1.5850 -1.5804 -1.5804
-1.5751 -1.5751 -1.5662 -1.5662 -1.5510 -1.5510 -1.5256 -1.5256
-1.4930 -1.4930 -1.4315 -1.4315 2.6868 2.6868 3.9805 3.9805
4.4063 4.4063 4.4163 4.4163 4.4177 4.4177 5.7529 5.7529
5.7590 5.7590 5.8105 5.8105 6.9283 6.9283 8.1347 8.1347
9.2793 9.2793 9.3425 9.3425 9.6019 9.6019 10.3567 10.3567
10.4094 10.4094 10.5598 10.5598 10.6037 10.6037 10.7715 10.7715
10.8488 10.8488 11.5311 11.5311 11.6409 11.6409 12.0476 12.0476
12.1278 12.1278 12.1495 12.1495 12.9583 12.9583 13.1221 13.1221
13.2500 13.2500 13.3650 13.3650 13.9732 13.9732 13.9841 13.9841
14.0267 14.0267 14.0453 14.0453 14.0725 14.0725 14.1863 14.1863
14.1889 14.1889 14.2057 14.2057 14.4879 14.4879 14.5439 14.5439
14.7975 14.7975 14.8009 14.8009 15.9320 15.9320
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.3337 ( 24380 PWs) bands (ev):
-44.6613 -44.6613 -44.6612 -44.6612 -44.6612 -44.6612 -44.6612 -44.6612
-21.3440 -21.3440 -21.3438 -21.3438 -21.3436 -21.3436 -21.3429 -21.3429
-20.7595 -20.7595 -20.7593 -20.7593 -20.7590 -20.7590 -20.7580 -20.7580
-20.5490 -20.5490 -20.5490 -20.5490 -20.5489 -20.5489 -20.5486 -20.5486
-2.8017 -2.8017 -2.7718 -2.7718 -2.7401 -2.7401 -2.7349 -2.7349
-2.7269 -2.7269 -2.6943 -2.6943 -2.6933 -2.6933 -2.6779 -2.6779
-2.6728 -2.6728 -2.6675 -2.6675 -2.6326 -2.6326 -2.6151 -2.6151
-2.6144 -2.6144 -2.5965 -2.5965 -2.5935 -2.5935 -2.5714 -2.5714
-2.5708 -2.5708 -2.5554 -2.5554 -2.5472 -2.5472 -2.5411 -2.5411
-1.8596 -1.8596 -1.8586 -1.8586 -1.8512 -1.8512 -1.8285 -1.8285
-1.8265 -1.8265 -1.8231 -1.8231 -1.8192 -1.8192 -1.8134 -1.8134
-1.8096 -1.8096 -1.7976 -1.7976 -1.7912 -1.7912 -1.7738 -1.7738
-1.7697 -1.7697 -1.7629 -1.7629 -1.7486 -1.7486 -1.7325 -1.7325
-1.7311 -1.7311 -1.7238 -1.7238 -1.6928 -1.6928 -1.6877 -1.6877
-1.6223 -1.6223 -1.6197 -1.6197 -1.6100 -1.6100 -1.5999 -1.5999
-1.5987 -1.5987 -1.5889 -1.5889 -1.5720 -1.5720 -1.5444 -1.5444
-1.5095 -1.5095 -1.4365 -1.4365 2.8685 2.8685 4.1442 4.1442
4.5669 4.5669 4.5923 4.5923 4.5933 4.5933 5.9112 5.9112
5.9174 5.9174 5.9715 5.9715 7.1115 7.1115 8.2772 8.2772
9.4518 9.4518 9.5161 9.5161 9.7575 9.7575 10.4875 10.4875
10.5150 10.5150 10.6521 10.6521 10.6793 10.6793 10.9100 10.9100
10.9625 10.9625 11.7041 11.7041 11.7591 11.7591 12.2004 12.2004
12.2570 12.2570 12.2767 12.2767 12.9959 12.9959 13.1801 13.1801
13.3252 13.3252 13.4337 13.4337 13.7756 13.7756 13.8477 13.8477
13.8585 13.8585 13.8744 13.8744 13.9800 13.9800 14.1684 14.1684
14.2032 14.2032 14.2073 14.2073 14.5282 14.5282 14.6099 14.6099
14.8275 14.8275 14.8285 14.8285 15.9050 15.9050
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989
0.9327 0.9327 0.7650 0.7650 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.6674 ( 24416 PWs) bands (ev):
-44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543
-21.3507 -21.3507 -21.3507 -21.3507 -21.3505 -21.3505 -21.3501 -21.3501
-20.7517 -20.7517 -20.7517 -20.7517 -20.7515 -20.7515 -20.7509 -20.7509
-20.6015 -20.6015 -20.6015 -20.6015 -20.6013 -20.6013 -20.6012 -20.6012
-2.7407 -2.7407 -2.7358 -2.7358 -2.7047 -2.7047 -2.6885 -2.6885
-2.6739 -2.6739 -2.6447 -2.6447 -2.6403 -2.6403 -2.6322 -2.6322
-2.6206 -2.6206 -2.6171 -2.6171 -2.6065 -2.6065 -2.5971 -2.5971
-2.5914 -2.5914 -2.5844 -2.5844 -2.5777 -2.5777 -2.5729 -2.5729
-2.5635 -2.5635 -2.5589 -2.5589 -2.5503 -2.5503 -2.5409 -2.5409
-1.8658 -1.8658 -1.8600 -1.8600 -1.8475 -1.8475 -1.8373 -1.8373
-1.8249 -1.8249 -1.8108 -1.8108 -1.8070 -1.8070 -1.8030 -1.8030
-1.7960 -1.7960 -1.7901 -1.7901 -1.7880 -1.7880 -1.7602 -1.7602
-1.7557 -1.7557 -1.7456 -1.7456 -1.7320 -1.7320 -1.7247 -1.7247
-1.7159 -1.7159 -1.7126 -1.7126 -1.7111 -1.7111 -1.6719 -1.6719
-1.6718 -1.6718 -1.6579 -1.6579 -1.6572 -1.6572 -1.6402 -1.6402
-1.6321 -1.6321 -1.6263 -1.6263 -1.6082 -1.6082 -1.5836 -1.5836
-1.5462 -1.5462 -1.4443 -1.4443 3.4188 3.4188 4.6382 4.6382
5.0533 5.0533 5.1184 5.1184 5.1184 5.1184 6.3882 6.3882
6.3945 6.3945 6.4536 6.4536 7.6454 7.6454 8.7096 8.7096
9.9106 9.9106 9.9799 9.9799 10.2085 10.2085 10.7433 10.7433
10.7595 10.7595 10.8318 10.8318 10.9137 10.9137 11.3162 11.3162
11.3433 11.3433 12.0440 12.0440 12.0590 12.0590 12.5475 12.5475
12.5480 12.5480 12.5640 12.5640 13.0229 13.0229 13.1445 13.1445
13.2691 13.2691 13.3401 13.3401 13.3502 13.3502 13.6148 13.6148
13.6822 13.6822 13.7217 13.7217 13.8262 13.8262 14.2006 14.2006
14.3321 14.3321 14.3567 14.3567 14.6179 14.6179 14.8051 14.8051
14.8785 14.8785 14.8872 14.8872 15.2252 15.2252
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 1.0011 ( 24424 PWs) bands (ev):
-44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456
-21.3624 -21.3624 -21.3624 -21.3624 -21.3622 -21.3622 -21.3622 -21.3622
-20.7428 -20.7428 -20.7428 -20.7428 -20.7427 -20.7427 -20.7426 -20.7426
-20.6619 -20.6619 -20.6617 -20.6617 -20.6615 -20.6615 -20.6614 -20.6614
-2.7201 -2.7201 -2.7025 -2.7025 -2.6814 -2.6814 -2.6591 -2.6591
-2.6421 -2.6421 -2.6357 -2.6357 -2.6138 -2.6138 -2.6122 -2.6122
-2.6121 -2.6121 -2.6006 -2.6006 -2.5955 -2.5955 -2.5917 -2.5917
-2.5863 -2.5863 -2.5833 -2.5833 -2.5754 -2.5754 -2.5633 -2.5633
-2.5620 -2.5620 -2.5599 -2.5599 -2.5588 -2.5588 -2.5508 -2.5508
-1.9100 -1.9100 -1.8671 -1.8671 -1.8447 -1.8447 -1.8416 -1.8416
-1.8360 -1.8360 -1.8209 -1.8209 -1.8041 -1.8041 -1.7960 -1.7960
-1.7799 -1.7799 -1.7734 -1.7734 -1.7612 -1.7612 -1.7518 -1.7518
-1.7457 -1.7457 -1.7408 -1.7408 -1.7324 -1.7324 -1.7304 -1.7304
-1.7213 -1.7213 -1.7174 -1.7174 -1.6746 -1.6746 -1.6735 -1.6735
-1.6489 -1.6489 -1.6397 -1.6397 -1.6182 -1.6182 -1.6123 -1.6123
-1.5955 -1.5955 -1.5790 -1.5790 -1.5753 -1.5753 -1.5677 -1.5677
-1.5590 -1.5590 -1.4461 -1.4461 4.3455 4.3455 5.4627 5.4627
5.8705 5.8705 5.9850 5.9850 5.9874 5.9874 7.1841 7.1841
7.1906 7.1906 7.2500 7.2500 8.4867 8.4867 9.4290 9.4290
10.3536 10.3536 10.4406 10.4406 10.7972 10.7972 10.8756 10.8756
11.1984 11.1984 11.2109 11.2109 11.2864 11.2864 11.3961 11.3961
11.7844 11.7844 11.8284 11.8284 12.0304 12.0304 12.1090 12.1090
12.2684 12.2684 12.2754 12.2754 12.7763 12.7763 12.8279 12.8279
13.1932 13.1932 13.2005 13.2005 13.2038 13.2038 13.6053 13.6053
13.7420 13.7420 13.7859 13.7859 13.8136 13.8136 14.2453 14.2453
14.4726 14.4726 14.5830 14.5830 14.5959 14.5959 14.7030 14.7030
14.9562 14.9562 15.0185 15.0185 15.1705 15.1705
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.8569 0.8569 0.7813 0.7813 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 1.3348 ( 24468 PWs) bands (ev):
-44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386
-21.3752 -21.3752 -21.3749 -21.3749 -21.3747 -21.3747 -21.3747 -21.3747
-20.7386 -20.7386 -20.7384 -20.7384 -20.7384 -20.7384 -20.7382 -20.7382
-20.7044 -20.7044 -20.7039 -20.7039 -20.7037 -20.7037 -20.7036 -20.7036
-2.7138 -2.7138 -2.6905 -2.6905 -2.6741 -2.6741 -2.6556 -2.6556
-2.6521 -2.6521 -2.6315 -2.6315 -2.6313 -2.6313 -2.6301 -2.6301
-2.6184 -2.6184 -2.6108 -2.6108 -2.6089 -2.6089 -2.6076 -2.6076
-2.6002 -2.6002 -2.5939 -2.5939 -2.5916 -2.5916 -2.5742 -2.5742
-2.5727 -2.5727 -2.5699 -2.5699 -2.5696 -2.5696 -2.5455 -2.5455
-1.9575 -1.9575 -1.9047 -1.9047 -1.8766 -1.8766 -1.8671 -1.8671
-1.8426 -1.8426 -1.8358 -1.8358 -1.8350 -1.8350 -1.8149 -1.8149
-1.8086 -1.8086 -1.8039 -1.8039 -1.7799 -1.7799 -1.7460 -1.7460
-1.7448 -1.7448 -1.7317 -1.7317 -1.7253 -1.7253 -1.7248 -1.7248
-1.7229 -1.7229 -1.6800 -1.6800 -1.6562 -1.6562 -1.6224 -1.6224
-1.5797 -1.5797 -1.5796 -1.5796 -1.5702 -1.5702 -1.5377 -1.5377
-1.5091 -1.5091 -1.4917 -1.4917 -1.4804 -1.4804 -1.4630 -1.4630
-1.4497 -1.4497 -1.4401 -1.4401 5.6271 5.6271 6.5599 6.5599
6.9703 6.9703 7.1400 7.1400 7.1480 7.1480 8.2543 8.2543
8.2615 8.2615 8.3051 8.3051 9.4878 9.4878 9.5170 9.5170
10.2594 10.2594 10.4718 10.4718 10.5620 10.5620 10.5685 10.5685
10.8284 10.8284 10.8662 10.8662 10.8895 10.8895 10.9581 10.9581
11.2602 11.2602 11.3763 11.3763 11.3978 11.3978 11.4646 11.4646
12.1464 12.1464 12.2114 12.2114 12.3317 12.3317 12.9905 12.9905
13.2852 13.2852 13.2891 13.2891 13.2948 13.2948 13.3098 13.3098
13.6356 13.6356 13.6559 13.6559 13.9037 13.9037 13.9449 13.9449
14.3608 14.3608 14.4042 14.4042 14.4109 14.4109 14.7574 14.7574
15.0065 15.0065 15.0974 15.0974 15.1078 15.1079
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9975 0.9975 0.0541 0.0541 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.0000-1.6685 ( 24496 PWs) bands (ev):
-44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360
-21.3809 -21.3809 -21.3805 -21.3805 -21.3804 -21.3804 -21.3802 -21.3802
-20.7409 -20.7409 -20.7408 -20.7408 -20.7408 -20.7408 -20.7404 -20.7404
-20.7155 -20.7155 -20.7151 -20.7151 -20.7148 -20.7148 -20.7148 -20.7148
-2.7124 -2.7124 -2.6890 -2.6890 -2.6774 -2.6774 -2.6658 -2.6658
-2.6538 -2.6538 -2.6426 -2.6426 -2.6395 -2.6395 -2.6307 -2.6307
-2.6291 -2.6291 -2.6201 -2.6201 -2.6142 -2.6142 -2.6098 -2.6098
-2.6069 -2.6069 -2.6018 -2.6018 -2.6018 -2.6018 -2.5814 -2.5814
-2.5800 -2.5800 -2.5776 -2.5776 -2.5756 -2.5756 -2.5439 -2.5439
-1.9753 -1.9753 -1.9207 -1.9207 -1.8951 -1.8951 -1.8795 -1.8795
-1.8524 -1.8524 -1.8508 -1.8508 -1.8504 -1.8504 -1.8230 -1.8230
-1.8224 -1.8224 -1.8213 -1.8213 -1.7816 -1.7816 -1.7456 -1.7456
-1.7413 -1.7413 -1.7265 -1.7265 -1.7254 -1.7254 -1.7155 -1.7155
-1.7129 -1.7129 -1.6605 -1.6605 -1.6549 -1.6549 -1.6177 -1.6177
-1.5486 -1.5486 -1.5472 -1.5472 -1.5374 -1.5374 -1.4985 -1.4985
-1.4624 -1.4624 -1.4503 -1.4503 -1.4489 -1.4489 -1.4241 -1.4241
-1.4060 -1.4060 -1.3947 -1.3947 6.8025 6.8025 7.3701 7.3701
7.8046 7.8046 8.0307 8.0307 8.0335 8.0335 8.0546 8.0546
9.0989 9.0989 9.1589 9.1589 9.1619 9.1619 9.4718 9.4718
9.7027 9.7027 9.7124 9.7124 9.8060 9.8060 10.3294 10.3294
10.4715 10.4715 10.5067 10.5067 10.5606 10.5606 10.6834 10.6834
10.7147 10.7147 10.7650 10.7650 11.4133 11.4133 11.4259 11.4259
11.9110 11.9110 12.9929 12.9929 13.0473 13.0473 13.1325 13.1325
13.1466 13.1466 13.1537 13.1537 13.2577 13.2577 13.2946 13.2946
13.3411 13.3411 13.4203 13.4203 13.4335 13.4335 13.9610 13.9610
14.0226 14.0226 14.1343 14.1343 14.1351 14.1351 14.7961 14.7961
15.2769 15.3092 15.3099 15.3957 15.4001 15.4014
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.3333-0.0000 ( 24396 PWs) bands (ev):
-44.6639 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639
-21.3419 -21.3419 -21.3418 -21.3418 -21.3413 -21.3413 -21.3409 -21.3409
-20.7624 -20.7624 -20.7623 -20.7623 -20.7616 -20.7616 -20.7611 -20.7611
-20.5283 -20.5283 -20.5282 -20.5282 -20.5280 -20.5280 -20.5278 -20.5278
-2.8223 -2.8223 -2.8029 -2.8029 -2.7731 -2.7731 -2.7683 -2.7683
-2.7312 -2.7312 -2.7277 -2.7277 -2.7219 -2.7219 -2.7110 -2.7110
-2.6936 -2.6936 -2.6811 -2.6811 -2.6437 -2.6437 -2.6338 -2.6338
-2.6123 -2.6123 -2.6061 -2.6061 -2.5996 -2.5996 -2.5875 -2.5875
-2.5643 -2.5643 -2.5579 -2.5579 -2.5492 -2.5492 -2.5462 -2.5462
-1.8615 -1.8615 -1.8572 -1.8572 -1.8413 -1.8413 -1.8308 -1.8308
-1.8252 -1.8252 -1.8225 -1.8225 -1.8147 -1.8147 -1.8127 -1.8127
-1.8052 -1.8052 -1.8001 -1.8001 -1.7926 -1.7926 -1.7837 -1.7837
-1.7641 -1.7641 -1.7588 -1.7588 -1.7475 -1.7475 -1.7437 -1.7437
-1.7280 -1.7280 -1.7208 -1.7208 -1.7049 -1.7049 -1.6989 -1.6989
-1.6036 -1.6036 -1.5945 -1.5945 -1.5862 -1.5862 -1.5795 -1.5795
-1.5586 -1.5586 -1.5443 -1.5443 -1.5394 -1.5394 -1.5219 -1.5219
-1.5025 -1.5025 -1.4653 -1.4653 2.8654 2.8654 3.3918 3.3918
4.3529 4.3529 4.5341 4.5341 5.0105 5.0105 5.0889 5.0889
5.7392 5.7392 6.6754 6.6754 7.3892 7.3892 7.5442 7.5442
8.6914 8.6914 9.0085 9.0085 9.5624 9.5624 9.9689 9.9689
10.0813 10.0813 10.2854 10.2854 11.1393 11.1393 11.2059 11.2059
11.5223 11.5223 11.8042 11.8042 11.8434 11.8434 11.9611 11.9611
12.0252 12.0252 12.1086 12.1086 12.7738 12.7738 12.8087 12.8087
13.5755 13.5755 13.9676 13.9676 13.9928 13.9928 14.0165 14.0165
14.0471 14.0471 14.0916 14.0916 14.0933 14.0933 14.1567 14.1567
14.1689 14.1689 14.1855 14.1855 14.5520 14.5520 14.5888 14.5888
14.8650 14.8650 15.3635 15.3635 15.6353 15.6353
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.3333 0.3337 ( 24432 PWs) bands (ev):
-44.6613 -44.6613 -44.6613 -44.6613 -44.6612 -44.6612 -44.6612 -44.6612
-21.3440 -21.3440 -21.3438 -21.3438 -21.3434 -21.3434 -21.3431 -21.3431
-20.7595 -20.7595 -20.7593 -20.7593 -20.7588 -20.7588 -20.7583 -20.7583
-20.5491 -20.5491 -20.5490 -20.5490 -20.5488 -20.5488 -20.5486 -20.5486
-2.7916 -2.7916 -2.7747 -2.7747 -2.7481 -2.7481 -2.7455 -2.7455
-2.7082 -2.7082 -2.7019 -2.7019 -2.6920 -2.6920 -2.6811 -2.6811
-2.6665 -2.6665 -2.6569 -2.6569 -2.6332 -2.6332 -2.6194 -2.6194
-2.6052 -2.6052 -2.6010 -2.6010 -2.5963 -2.5963 -2.5842 -2.5842
-2.5657 -2.5657 -2.5573 -2.5573 -2.5497 -2.5497 -2.5448 -2.5448
-1.8669 -1.8669 -1.8611 -1.8611 -1.8414 -1.8414 -1.8273 -1.8273
-1.8244 -1.8244 -1.8234 -1.8234 -1.8186 -1.8186 -1.8154 -1.8154
-1.8060 -1.8060 -1.7959 -1.7959 -1.7943 -1.7943 -1.7830 -1.7830
-1.7622 -1.7622 -1.7584 -1.7584 -1.7546 -1.7546 -1.7449 -1.7449
-1.7244 -1.7244 -1.7195 -1.7195 -1.6966 -1.6966 -1.6946 -1.6946
-1.6282 -1.6282 -1.6170 -1.6170 -1.6103 -1.6103 -1.6036 -1.6036
-1.5807 -1.5807 -1.5649 -1.5649 -1.5497 -1.5497 -1.5409 -1.5409
-1.5199 -1.5199 -1.4712 -1.4712 3.0461 3.0461 3.5686 3.5686
4.5129 4.5129 4.7003 4.7003 5.1824 5.1824 5.2533 5.2533
5.9094 5.9094 6.8189 6.8189 7.5510 7.5510 7.6963 7.6963
8.8690 8.8690 9.1801 9.1801 9.7100 9.7100 10.0889 10.0889
10.2024 10.2024 10.4361 10.4361 11.2685 11.2685 11.3056 11.3056
11.6256 11.6256 11.9260 11.9260 11.9719 11.9719 12.0905 12.0905
12.1241 12.1241 12.2344 12.2344 12.8449 12.8449 12.8798 12.8798
13.6210 13.6210 13.7141 13.7141 13.7882 13.7882 13.8069 13.8069
13.9455 13.9455 13.9676 13.9676 14.0273 14.0273 14.0995 14.0995
14.1667 14.1667 14.3736 14.3736 14.5851 14.5851 14.7092 14.7092
14.9794 14.9794 15.4674 15.4674 15.7162 15.7162
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.3333 0.6674 ( 24452 PWs) bands (ev):
-44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543
-21.3507 -21.3507 -21.3506 -21.3506 -21.3504 -21.3504 -21.3502 -21.3502
-20.7518 -20.7518 -20.7517 -20.7517 -20.7513 -20.7513 -20.7510 -20.7510
-20.6015 -20.6015 -20.6015 -20.6015 -20.6013 -20.6013 -20.6013 -20.6013
-2.7326 -2.7326 -2.7290 -2.7290 -2.7077 -2.7077 -2.7010 -2.7010
-2.6619 -2.6619 -2.6579 -2.6579 -2.6383 -2.6383 -2.6258 -2.6258
-2.6180 -2.6180 -2.6141 -2.6141 -2.6079 -2.6079 -2.5959 -2.5959
-2.5895 -2.5895 -2.5875 -2.5875 -2.5812 -2.5812 -2.5730 -2.5730
-2.5699 -2.5699 -2.5622 -2.5622 -2.5481 -2.5481 -2.5438 -2.5438
-1.8713 -1.8713 -1.8618 -1.8618 -1.8387 -1.8387 -1.8303 -1.8303
-1.8224 -1.8224 -1.8146 -1.8146 -1.8111 -1.8111 -1.8083 -1.8083
-1.7902 -1.7902 -1.7879 -1.7879 -1.7829 -1.7829 -1.7713 -1.7713
-1.7585 -1.7585 -1.7475 -1.7475 -1.7437 -1.7437 -1.7339 -1.7339
-1.7230 -1.7230 -1.7020 -1.7020 -1.6973 -1.6973 -1.6834 -1.6834
-1.6755 -1.6755 -1.6677 -1.6677 -1.6517 -1.6517 -1.6406 -1.6406
-1.6212 -1.6212 -1.6059 -1.6059 -1.5822 -1.5822 -1.5629 -1.5629
-1.5573 -1.5573 -1.4798 -1.4798 3.5929 3.5929 4.1015 4.1015
4.9963 4.9963 5.1977 5.1977 5.7000 5.7000 5.7462 5.7462
6.4177 6.4177 7.2530 7.2530 8.0277 8.0277 8.1467 8.1467
9.3719 9.3719 9.6644 9.6644 10.0924 10.0924 10.3859 10.3859
10.4942 10.4942 10.8449 10.8449 11.5126 11.5126 11.6641 11.6641
11.8260 11.8260 12.1643 12.1643 12.2327 12.2327 12.3201 12.3201
12.3778 12.3778 12.5637 12.5637 12.9904 12.9904 13.0359 13.0359
13.2496 13.2496 13.3061 13.3061 13.3549 13.3549 13.6983 13.6983
13.7178 13.7178 13.7742 13.7742 13.9971 13.9971 14.0819 14.0819
14.2628 14.2628 14.4603 14.4603 14.6632 14.6632 15.1175 15.1175
15.2445 15.2445 15.4921 15.4921 15.7933 15.7933
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9999 0.9999 0.9880 0.9880 0.1181 0.1181
0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.3333 1.0011 ( 24486 PWs) bands (ev):
-44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456
-21.3624 -21.3624 -21.3624 -21.3624 -21.3622 -21.3622 -21.3622 -21.3622
-20.7428 -20.7428 -20.7428 -20.7428 -20.7427 -20.7427 -20.7426 -20.7426
-20.6619 -20.6619 -20.6617 -20.6617 -20.6615 -20.6615 -20.6614 -20.6614
-2.7112 -2.7112 -2.6981 -2.6981 -2.6792 -2.6792 -2.6705 -2.6705
-2.6430 -2.6430 -2.6317 -2.6317 -2.6188 -2.6188 -2.6137 -2.6137
-2.6088 -2.6088 -2.6057 -2.6057 -2.5976 -2.5976 -2.5908 -2.5908
-2.5836 -2.5836 -2.5810 -2.5810 -2.5773 -2.5773 -2.5680 -2.5680
-2.5615 -2.5615 -2.5608 -2.5608 -2.5559 -2.5559 -2.5515 -2.5515
-1.8999 -1.8999 -1.8733 -1.8733 -1.8537 -1.8537 -1.8442 -1.8442
-1.8371 -1.8371 -1.8304 -1.8304 -1.8102 -1.8102 -1.7995 -1.7995
-1.7785 -1.7785 -1.7666 -1.7666 -1.7590 -1.7590 -1.7517 -1.7517
-1.7460 -1.7460 -1.7402 -1.7402 -1.7325 -1.7325 -1.7252 -1.7252
-1.7128 -1.7128 -1.6996 -1.6996 -1.6831 -1.6831 -1.6781 -1.6781
-1.6539 -1.6539 -1.6425 -1.6425 -1.6172 -1.6172 -1.6077 -1.6077
-1.5931 -1.5931 -1.5792 -1.5792 -1.5657 -1.5657 -1.5573 -1.5573
-1.5451 -1.5451 -1.4798 -1.4798 4.5118 4.5118 4.9920 4.9920
5.8051 5.8051 6.0192 6.0192 6.5589 6.5589 6.5668 6.5668
7.2554 7.2554 7.9783 7.9783 8.7911 8.7911 8.8708 8.8708
10.0570 10.0570 10.2754 10.2754 10.5415 10.5415 10.7452 10.7452
10.8017 10.8017 11.3428 11.3428 11.5035 11.5035 11.7220 11.7220
11.7880 11.7880 11.8411 11.8411 12.0829 12.0829 12.2384 12.2384
12.3509 12.3509 12.4625 12.4625 12.6109 12.6109 12.6778 12.6778
13.1259 13.1259 13.2728 13.2728 13.3240 13.3240 13.6688 13.6688
13.7530 13.7530 13.8517 13.8517 14.0427 14.0427 14.0990 14.0990
14.3449 14.3449 14.4193 14.4193 14.5828 14.5828 14.7821 14.7821
14.8749 14.8749 15.1784 15.1784 15.3935 15.3935
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9820 0.9820
0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.3333 1.3348 ( 24506 PWs) bands (ev):
-44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386
-21.3751 -21.3751 -21.3750 -21.3750 -21.3747 -21.3747 -21.3747 -21.3747
-20.7386 -20.7386 -20.7384 -20.7384 -20.7384 -20.7384 -20.7382 -20.7382
-20.7042 -20.7042 -20.7040 -20.7040 -20.7036 -20.7036 -20.7036 -20.7036
-2.7046 -2.7046 -2.6888 -2.6888 -2.6703 -2.6703 -2.6605 -2.6605
-2.6524 -2.6524 -2.6398 -2.6398 -2.6350 -2.6350 -2.6259 -2.6259
-2.6187 -2.6187 -2.6124 -2.6124 -2.6114 -2.6114 -2.6087 -2.6087
-2.6006 -2.6006 -2.5947 -2.5947 -2.5862 -2.5862 -2.5820 -2.5820
-2.5769 -2.5769 -2.5719 -2.5719 -2.5551 -2.5551 -2.5471 -2.5471
-1.9455 -1.9455 -1.9145 -1.9145 -1.8844 -1.8844 -1.8686 -1.8686
-1.8591 -1.8591 -1.8483 -1.8483 -1.8263 -1.8263 -1.8209 -1.8209
-1.8037 -1.8037 -1.7928 -1.7928 -1.7847 -1.7847 -1.7564 -1.7564
-1.7443 -1.7443 -1.7361 -1.7361 -1.7176 -1.7176 -1.7151 -1.7151
-1.6879 -1.6879 -1.6631 -1.6631 -1.6525 -1.6525 -1.6300 -1.6300
-1.6079 -1.6079 -1.5827 -1.5827 -1.5493 -1.5493 -1.5332 -1.5332
-1.5209 -1.5209 -1.5040 -1.5040 -1.4664 -1.4664 -1.4623 -1.4623
-1.4535 -1.4535 -1.4495 -1.4495 5.7772 5.7772 6.2011 6.2011
6.8829 6.8829 7.1037 7.1037 7.6473 7.6473 7.7372 7.7372
8.3728 8.3728 8.9306 8.9306 9.5955 9.5955 9.7068 9.7068
9.7729 9.7729 10.1531 10.1531 10.4646 10.4646 10.5417 10.5417
10.7878 10.7878 10.9255 10.9255 10.9744 10.9744 11.1097 11.1097
11.1458 11.1458 11.2219 11.2219 11.3963 11.3963 11.4241 11.4241
11.8106 11.8106 12.0848 12.0848 12.8497 12.8497 13.0044 13.0044
13.1859 13.1859 13.3081 13.3081 13.3352 13.3352 13.5392 13.5392
13.7178 13.7178 13.8319 13.8319 13.8645 13.8645 14.1958 14.1958
14.3089 14.3089 14.5458 14.5458 14.5611 14.5611 14.6112 14.6112
14.7098 14.7098 14.8869 14.8869 15.0660 15.0660
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.3333-1.6685 ( 24500 PWs) bands (ev):
-44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360
-21.3808 -21.3808 -21.3806 -21.3806 -21.3803 -21.3803 -21.3803 -21.3803
-20.7409 -20.7409 -20.7409 -20.7409 -20.7407 -20.7407 -20.7405 -20.7405
-20.7154 -20.7154 -20.7152 -20.7152 -20.7148 -20.7148 -20.7148 -20.7148
-2.7036 -2.7036 -2.6881 -2.6881 -2.6720 -2.6720 -2.6647 -2.6647
-2.6594 -2.6594 -2.6526 -2.6526 -2.6421 -2.6421 -2.6286 -2.6286
-2.6226 -2.6226 -2.6210 -2.6210 -2.6191 -2.6191 -2.6148 -2.6148
-2.6063 -2.6063 -2.6038 -2.6038 -2.5989 -2.5989 -2.5877 -2.5877
-2.5850 -2.5850 -2.5781 -2.5781 -2.5585 -2.5585 -2.5468 -2.5468
-1.9631 -1.9631 -1.9316 -1.9316 -1.9001 -1.9001 -1.8831 -1.8831
-1.8721 -1.8721 -1.8617 -1.8617 -1.8379 -1.8379 -1.8328 -1.8328
-1.8196 -1.8196 -1.8058 -1.8058 -1.7869 -1.7869 -1.7542 -1.7542
-1.7398 -1.7398 -1.7330 -1.7330 -1.7134 -1.7134 -1.7098 -1.7098
-1.6712 -1.6712 -1.6580 -1.6580 -1.6411 -1.6411 -1.6199 -1.6199
-1.5863 -1.5863 -1.5491 -1.5491 -1.5099 -1.5099 -1.5065 -1.5065
-1.4871 -1.4871 -1.4607 -1.4607 -1.4449 -1.4449 -1.4119 -1.4119
-1.4037 -1.4037 -1.3957 -1.3957 6.9077 6.9077 7.1967 7.1967
7.6801 7.6801 7.8977 7.8977 8.2330 8.2330 8.4739 8.4739
8.7395 8.7395 8.8017 8.8017 9.3160 9.3160 9.6262 9.6262
9.7902 9.7902 9.8671 9.8671 10.2010 10.2010 10.2455 10.2455
10.2639 10.2639 10.3456 10.3456 10.5580 10.5580 10.5946 10.5946
10.6587 10.6587 11.0679 11.0679 11.3677 11.3677 11.4559 11.4559
11.7417 11.7417 12.1214 12.1214 12.9763 12.9763 13.1524 13.1524
13.1791 13.1791 13.1998 13.1998 13.3064 13.3064 13.3632 13.3632
13.4557 13.4557 13.9568 13.9568 13.9802 13.9802 13.9962 13.9962
14.0479 14.0479 14.1245 14.1245 14.1698 14.1698 14.6390 14.6390
14.9736 14.9736 15.1648 15.1648 15.2381 15.2381
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 24422 PWs) bands (ev):
-44.6639 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639 -44.6639
-21.3418 -21.3418 -21.3417 -21.3417 -21.3413 -21.3413 -21.3410 -21.3410
-20.7624 -20.7624 -20.7622 -20.7622 -20.7616 -20.7616 -20.7613 -20.7613
-20.5283 -20.5283 -20.5282 -20.5282 -20.5280 -20.5280 -20.5278 -20.5278
-2.8172 -2.8172 -2.8072 -2.8072 -2.7702 -2.7702 -2.7606 -2.7606
-2.7470 -2.7470 -2.7345 -2.7345 -2.7105 -2.7105 -2.6982 -2.6982
-2.6959 -2.6959 -2.6816 -2.6816 -2.6398 -2.6398 -2.6313 -2.6313
-2.6178 -2.6178 -2.6081 -2.6081 -2.5983 -2.5983 -2.5870 -2.5870
-2.5669 -2.5669 -2.5611 -2.5611 -2.5545 -2.5545 -2.5514 -2.5514
-1.8598 -1.8598 -1.8567 -1.8567 -1.8370 -1.8370 -1.8329 -1.8329
-1.8296 -1.8296 -1.8239 -1.8239 -1.8103 -1.8103 -1.8066 -1.8066
-1.8060 -1.8060 -1.7973 -1.7973 -1.7951 -1.7951 -1.7868 -1.7868
-1.7717 -1.7717 -1.7709 -1.7709 -1.7374 -1.7374 -1.7341 -1.7341
-1.7270 -1.7270 -1.7158 -1.7158 -1.7115 -1.7115 -1.7079 -1.7079
-1.5951 -1.5951 -1.5800 -1.5800 -1.5753 -1.5753 -1.5649 -1.5649
-1.5531 -1.5531 -1.5474 -1.5474 -1.5361 -1.5361 -1.5281 -1.5281
-1.5121 -1.5121 -1.4942 -1.4942 3.0409 3.0409 3.4677 3.4677
3.7147 3.7147 4.1258 4.1258 5.6713 5.6713 5.6851 5.6851
6.0797 6.0797 6.5450 6.5450 6.9822 6.9822 7.3616 7.3616
8.4820 8.4820 8.6780 8.6780 9.0431 9.0431 10.1928 10.1928
10.2063 10.2063 10.9690 10.9690 11.1983 11.1983 11.3370 11.3370
11.5653 11.5653 11.5930 11.5930 11.9185 11.9185 11.9864 11.9864
12.0354 12.0354 12.1004 12.1004 12.5445 12.5445 12.6143 12.6143
13.8952 13.8952 13.9877 13.9877 14.0158 14.0158 14.0277 14.0277
14.0751 14.0751 14.1048 14.1048 14.1269 14.1269 14.1534 14.1534
14.1822 14.1822 14.4539 14.4539 14.4792 14.4792 14.8315 14.8315
14.9927 14.9927 15.2824 15.2824 15.8895 15.8895
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333 0.3333 0.3337 ( 24420 PWs) bands (ev):
-44.6613 -44.6613 -44.6613 -44.6613 -44.6612 -44.6612 -44.6612 -44.6612
-21.3439 -21.3439 -21.3438 -21.3438 -21.3434 -21.3434 -21.3432 -21.3432
-20.7594 -20.7594 -20.7593 -20.7593 -20.7587 -20.7587 -20.7584 -20.7584
-20.5490 -20.5490 -20.5490 -20.5490 -20.5488 -20.5488 -20.5487 -20.5487
-2.7875 -2.7875 -2.7788 -2.7788 -2.7441 -2.7441 -2.7351 -2.7351
-2.7196 -2.7196 -2.7045 -2.7045 -2.6877 -2.6877 -2.6723 -2.6723
-2.6704 -2.6704 -2.6560 -2.6560 -2.6307 -2.6307 -2.6193 -2.6193
-2.6089 -2.6089 -2.6017 -2.6017 -2.5951 -2.5951 -2.5856 -2.5856
-2.5675 -2.5675 -2.5611 -2.5611 -2.5531 -2.5531 -2.5492 -2.5492
-1.8647 -1.8647 -1.8605 -1.8605 -1.8374 -1.8374 -1.8315 -1.8315
-1.8294 -1.8294 -1.8228 -1.8228 -1.8126 -1.8126 -1.8092 -1.8092
-1.8066 -1.8066 -1.7987 -1.7987 -1.7927 -1.7927 -1.7857 -1.7857
-1.7701 -1.7701 -1.7673 -1.7673 -1.7501 -1.7501 -1.7345 -1.7345
-1.7210 -1.7210 -1.7186 -1.7186 -1.7128 -1.7128 -1.7044 -1.7044
-1.6161 -1.6161 -1.6023 -1.6023 -1.5971 -1.5971 -1.5789 -1.5789
-1.5732 -1.5732 -1.5609 -1.5609 -1.5561 -1.5561 -1.5476 -1.5476
-1.5303 -1.5303 -1.5012 -1.5012 3.2207 3.2207 3.6442 3.6442
3.8882 3.8882 4.2946 4.2946 5.8266 5.8266 5.8514 5.8514
6.2316 6.2316 6.7031 6.7031 7.1361 7.1361 7.5108 7.5108
8.6556 8.6556 8.8533 8.8533 9.2144 9.2144 10.3264 10.3264
10.3567 10.3567 11.0496 11.0496 11.2887 11.2887 11.4295 11.4295
11.7000 11.7000 11.7582 11.7582 12.0436 12.0436 12.1031 12.1031
12.1577 12.1577 12.2168 12.2168 12.6207 12.6207 12.6649 12.6649
13.7851 13.7851 13.8001 13.8001 13.8163 13.8163 13.9013 13.9013
13.9712 13.9712 14.0047 14.0047 14.0523 14.0523 14.0687 14.0687
14.1295 14.1295 14.5610 14.5610 14.6122 14.6122 14.9346 14.9346
15.1292 15.1292 15.3180 15.3180 16.0579 16.0579
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333 0.3333 0.6674 ( 24472 PWs) bands (ev):
-44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543 -44.6543
-21.3507 -21.3507 -21.3506 -21.3506 -21.3504 -21.3504 -21.3503 -21.3503
-20.7517 -20.7517 -20.7516 -20.7516 -20.7513 -20.7513 -20.7511 -20.7511
-20.6015 -20.6015 -20.6015 -20.6015 -20.6013 -20.6013 -20.6013 -20.6013
-2.7322 -2.7322 -2.7266 -2.7266 -2.7013 -2.7013 -2.6931 -2.6931
-2.6652 -2.6652 -2.6537 -2.6537 -2.6416 -2.6416 -2.6316 -2.6316
-2.6280 -2.6280 -2.6137 -2.6137 -2.6032 -2.6032 -2.5950 -2.5950
-2.5880 -2.5880 -2.5861 -2.5861 -2.5833 -2.5833 -2.5781 -2.5781
-2.5683 -2.5683 -2.5636 -2.5636 -2.5495 -2.5495 -2.5469 -2.5469
-1.8687 -1.8687 -1.8633 -1.8633 -1.8343 -1.8343 -1.8290 -1.8290
-1.8231 -1.8231 -1.8178 -1.8178 -1.8087 -1.8087 -1.7965 -1.7965
-1.7924 -1.7924 -1.7864 -1.7864 -1.7789 -1.7789 -1.7735 -1.7735
-1.7649 -1.7649 -1.7603 -1.7603 -1.7518 -1.7518 -1.7446 -1.7446
-1.7314 -1.7314 -1.7159 -1.7159 -1.6973 -1.6973 -1.6924 -1.6924
-1.6550 -1.6550 -1.6486 -1.6486 -1.6291 -1.6291 -1.6207 -1.6207
-1.6032 -1.6032 -1.5959 -1.5959 -1.5869 -1.5869 -1.5715 -1.5715
-1.5690 -1.5690 -1.5102 -1.5102 3.7637 3.7637 4.1759 4.1759
4.4113 4.4113 4.8027 4.8027 6.2941 6.2941 6.3488 6.3488
6.6892 6.6892 7.1738 7.1738 7.5964 7.5964 7.9561 7.9561
9.1394 9.1394 9.3396 9.3396 9.6925 9.6925 10.6410 10.6410
10.7644 10.7644 11.2636 11.2636 11.4768 11.4768 11.6292 11.6292
12.0067 12.0067 12.1476 12.1476 12.2876 12.2876 12.3229 12.3229
12.4773 12.4773 12.4992 12.4992 12.7230 12.7230 12.7296 12.7296
13.3615 13.3615 13.3753 13.3753 13.5100 13.5100 13.5855 13.5855
13.8043 13.8043 13.8370 13.8370 13.9549 13.9549 14.1187 14.1187
14.2487 14.2487 14.7181 14.7181 14.8490 14.8490 15.1517 15.1517
15.2931 15.2931 15.3403 15.3403 15.9373 15.9373
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.5937 0.5937 0.0983 0.0983
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333 0.3333 1.0011 ( 24503 PWs) bands (ev):
-44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456 -44.6456
-21.3624 -21.3624 -21.3624 -21.3624 -21.3622 -21.3622 -21.3622 -21.3622
-20.7428 -20.7428 -20.7428 -20.7428 -20.7427 -20.7427 -20.7426 -20.7426
-20.6618 -20.6618 -20.6618 -20.6618 -20.6615 -20.6615 -20.6614 -20.6614
-2.7048 -2.7048 -2.6963 -2.6963 -2.6726 -2.6726 -2.6653 -2.6653
-2.6489 -2.6489 -2.6338 -2.6338 -2.6198 -2.6198 -2.6157 -2.6157
-2.6113 -2.6113 -2.6086 -2.6086 -2.6017 -2.6017 -2.5952 -2.5952
-2.5840 -2.5840 -2.5804 -2.5804 -2.5770 -2.5770 -2.5725 -2.5725
-2.5599 -2.5599 -2.5594 -2.5594 -2.5534 -2.5534 -2.5509 -2.5509
-1.8915 -1.8915 -1.8756 -1.8756 -1.8538 -1.8538 -1.8469 -1.8469
-1.8425 -1.8425 -1.8344 -1.8344 -1.8127 -1.8127 -1.8006 -1.8006
-1.7912 -1.7912 -1.7792 -1.7792 -1.7581 -1.7581 -1.7504 -1.7504
-1.7444 -1.7444 -1.7342 -1.7342 -1.7193 -1.7193 -1.7132 -1.7132
-1.7047 -1.7047 -1.6977 -1.6977 -1.6874 -1.6874 -1.6724 -1.6724
-1.6439 -1.6439 -1.6290 -1.6290 -1.6232 -1.6232 -1.6088 -1.6088
-1.5993 -1.5993 -1.5779 -1.5779 -1.5722 -1.5722 -1.5566 -1.5566
-1.5376 -1.5376 -1.5020 -1.5020 4.6745 4.6745 5.0629 5.0629
5.2856 5.2856 5.6486 5.6486 7.0714 7.0714 7.1691 7.1691
7.4519 7.4519 7.9437 7.9437 8.3503 8.3503 8.6828 8.6828
9.7903 9.7903 9.9843 9.9843 10.3459 10.3459 10.8962 10.8962
11.2404 11.2404 11.5317 11.5317 11.5655 11.5655 11.6370 11.6370
11.7146 11.7146 11.8079 11.8079 12.0054 12.0054 12.1076 12.1076
12.4322 12.4322 12.4727 12.4727 12.6434 12.6434 12.8131 12.8131
13.1725 13.1725 13.2392 13.2392 13.4527 13.4527 13.4809 13.4809
13.8390 13.8390 13.8529 13.8529 14.0001 14.0001 14.2305 14.2305
14.2529 14.2529 14.5134 14.5134 14.5602 14.5602 14.7011 14.7011
15.0067 15.0067 15.3109 15.3109 15.3970 15.3971
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333 0.3333 1.3348 ( 24511 PWs) bands (ev):
-44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386 -44.6386
-21.3751 -21.3751 -21.3750 -21.3750 -21.3748 -21.3748 -21.3747 -21.3747
-20.7386 -20.7386 -20.7385 -20.7385 -20.7383 -20.7383 -20.7382 -20.7382
-20.7042 -20.7042 -20.7041 -20.7041 -20.7037 -20.7037 -20.7036 -20.7036
-2.6969 -2.6969 -2.6870 -2.6870 -2.6630 -2.6630 -2.6574 -2.6574
-2.6517 -2.6517 -2.6415 -2.6415 -2.6380 -2.6380 -2.6314 -2.6314
-2.6217 -2.6217 -2.6197 -2.6197 -2.6112 -2.6112 -2.6077 -2.6077
-2.6058 -2.6058 -2.5981 -2.5981 -2.5914 -2.5914 -2.5892 -2.5892
-2.5681 -2.5681 -2.5591 -2.5591 -2.5566 -2.5566 -2.5491 -2.5491
-1.9344 -1.9344 -1.9113 -1.9113 -1.8941 -1.8941 -1.8782 -1.8782
-1.8701 -1.8701 -1.8599 -1.8599 -1.8327 -1.8327 -1.8273 -1.8273
-1.7940 -1.7940 -1.7924 -1.7924 -1.7814 -1.7814 -1.7696 -1.7696
-1.7265 -1.7265 -1.7090 -1.7090 -1.7006 -1.7006 -1.6950 -1.6950
-1.6799 -1.6799 -1.6680 -1.6680 -1.6459 -1.6459 -1.6295 -1.6295
-1.6192 -1.6192 -1.5934 -1.5934 -1.5876 -1.5876 -1.5349 -1.5349
-1.5225 -1.5225 -1.4963 -1.4963 -1.4655 -1.4655 -1.4630 -1.4630
-1.4513 -1.4513 -1.4473 -1.4473 5.9235 5.9235 6.2638 6.2638
6.4695 6.4695 6.7805 6.7805 8.1015 8.1015 8.2560 8.2560
8.4659 8.4659 8.9397 8.9397 9.3007 9.3007 9.5687 9.5687
9.8001 9.8001 10.1334 10.1334 10.2821 10.2821 10.3704 10.3704
10.5803 10.5803 10.6890 10.6890 10.9565 10.9565 11.0569 11.0569
11.3204 11.3204 11.3741 11.3741 11.4205 11.4205 11.4737 11.4737
11.9564 11.9564 12.1207 12.1207 12.9192 12.9192 13.0909 13.0909
13.2713 13.2713 13.2880 13.2880 13.5217 13.5217 13.5372 13.5372
13.7535 13.7535 13.8711 13.8711 14.0076 14.0076 14.1515 14.1515
14.2181 14.2181 14.2542 14.2542 14.3948 14.3948 14.5790 14.5790
14.6592 14.6592 14.9218 14.9218 14.9737 14.9738
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.3333 0.3333-1.6685 ( 24488 PWs) bands (ev):
-44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360 -44.6360
-21.3808 -21.3808 -21.3806 -21.3806 -21.3804 -21.3804 -21.3803 -21.3803
-20.7409 -20.7409 -20.7408 -20.7408 -20.7406 -20.7406 -20.7406 -20.7406
-20.7153 -20.7153 -20.7153 -20.7153 -20.7148 -20.7148 -20.7148 -20.7148
-2.6961 -2.6961 -2.6865 -2.6865 -2.6652 -2.6652 -2.6618 -2.6618
-2.6559 -2.6559 -2.6540 -2.6540 -2.6461 -2.6461 -2.6349 -2.6349
-2.6277 -2.6277 -2.6245 -2.6245 -2.6215 -2.6215 -2.6157 -2.6157
-2.6111 -2.6111 -2.6075 -2.6075 -2.5996 -2.5996 -2.5973 -2.5973
-2.5746 -2.5746 -2.5650 -2.5650 -2.5598 -2.5598 -2.5499 -2.5499
-1.9516 -1.9516 -1.9273 -1.9273 -1.9118 -1.9118 -1.8931 -1.8931
-1.8836 -1.8836 -1.8724 -1.8724 -1.8447 -1.8447 -1.8407 -1.8407
-1.8080 -1.8080 -1.8055 -1.8055 -1.7792 -1.7792 -1.7673 -1.7673
-1.7245 -1.7245 -1.7071 -1.7071 -1.6942 -1.6942 -1.6878 -1.6878
-1.6713 -1.6713 -1.6556 -1.6556 -1.6311 -1.6311 -1.6169 -1.6169
-1.6053 -1.6053 -1.5647 -1.5647 -1.5595 -1.5595 -1.5227 -1.5227
-1.4745 -1.4745 -1.4474 -1.4474 -1.4236 -1.4236 -1.4139 -1.4139
-1.4068 -1.4068 -1.3984 -1.3984 7.0129 7.0129 7.2443 7.2443
7.4250 7.4250 7.6477 7.6477 8.4269 8.4269 8.8565 8.8565
8.8802 8.8802 9.1210 9.1210 9.1641 9.1641 9.2499 9.2499
9.5346 9.5346 9.7242 9.7242 9.9513 9.9513 10.1596 10.1596
10.5501 10.5501 10.5857 10.5857 10.6625 10.6625 10.7012 10.7012
10.8168 10.8168 11.0704 11.0704 11.2383 11.2383 11.3737 11.3737
11.6006 11.6006 11.7732 11.7732 13.2104 13.2104 13.2224 13.2224
13.2816 13.2816 13.3386 13.3386 13.4763 13.4763 13.5822 13.5822
13.5958 13.5958 13.6369 13.6369 13.8296 13.8296 13.9573 13.9573
14.1597 14.1597 14.2843 14.2843 14.3123 14.3123 14.4031 14.4031
14.5285 14.5285 14.8433 14.8433 14.9738 14.9738
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 12.2928 ev
! total energy = -1863.40532269 Ry
Harris-Foulkes estimate = -1863.40532269 Ry
estimated scf accuracy < 4.8E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -501.91136957 Ry
hartree contribution = 385.58578305 Ry
xc contribution = -519.70097031 Ry
ewald contribution = -1227.37837623 Ry
smearing contrib. (-TS) = -0.00038964 Ry
convergence has been achieved in 11 iterations
Writing output data file Ti2In5.save
init_run : 9.77s CPU 10.00s WALL ( 1 calls)
electrons : 469.26s CPU 472.16s WALL ( 1 calls)
Called by init_run:
wfcinit : 9.38s CPU 9.53s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 415.81s CPU 418.31s WALL ( 12 calls)
sum_band : 51.40s CPU 51.76s WALL ( 12 calls)
v_of_rho : 0.12s CPU 0.13s WALL ( 12 calls)
v_h : 0.01s CPU 0.01s WALL ( 12 calls)
v_xc : 0.11s CPU 0.12s WALL ( 12 calls)
newd : 1.85s CPU 1.88s WALL ( 12 calls)
mix_rho : 0.08s CPU 0.08s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.67s CPU 0.70s WALL ( 450 calls)
cegterg : 404.65s CPU 407.03s WALL ( 216 calls)
Called by sum_band:
sum_band:bec : 2.95s CPU 2.95s WALL ( 216 calls)
addusdens : 0.51s CPU 0.50s WALL ( 12 calls)
Called by *egterg:
h_psi : 262.29s CPU 264.54s WALL ( 1177 calls)
s_psi : 21.91s CPU 21.84s WALL ( 1177 calls)
g_psi : 0.37s CPU 0.38s WALL ( 943 calls)
cdiaghg : 76.57s CPU 76.84s WALL ( 1141 calls)
cegterg:over : 19.48s CPU 19.47s WALL ( 943 calls)
cegterg:upda : 15.48s CPU 15.41s WALL ( 943 calls)
cegterg:last : 7.14s CPU 7.14s WALL ( 234 calls)
cdiaghg:chol : 4.07s CPU 4.15s WALL ( 1141 calls)
cdiaghg:inve : 3.36s CPU 3.37s WALL ( 1141 calls)
cdiaghg:para : 6.54s CPU 6.53s WALL ( 2282 calls)
Called by h_psi:
h_psi:vloc : 219.08s CPU 221.36s WALL ( 1177 calls)
h_psi:vnl : 42.19s CPU 42.25s WALL ( 1177 calls)
add_vuspsi : 22.43s CPU 22.53s WALL ( 1177 calls)
General routines
calbec : 26.64s CPU 26.63s WALL ( 1393 calls)
fft : 0.20s CPU 0.21s WALL ( 230 calls)
fftw : 248.40s CPU 250.53s WALL ( 612060 calls)
Parallel routines
fft_scatter : 121.82s CPU 122.43s WALL ( 612290 calls)
PWSCF : 8m14.87s CPU 8m21.32s WALL
This run was terminated on: 5:22:28 1Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=