Program PWSCF v.5.1.1 starts on 27Jul2015 at 20: 2:35
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 32 processors
R & G space division: proc/nbgrp/npool/nimage = 32
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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 73 70 20 2191 2036 310
Max 74 71 21 2194 2054 312
Sum 2341 2249 643 70169 65465 9957
bravais-lattice index = 14
lattice parameter (alat) = 15.5828 a.u.
unit-cell volume = 2154.1263 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 52.00
number of Kohn-Sham states= 62
kinetic-energy cutoff = 37.0000 Ry
charge density cutoff = 155.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 15.582827 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.619552 celldm(5)= 0.619552 celldm(6)= 0.619552
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.619552 0.784956 0.000000 )
a(3) = ( 0.619552 0.300281 0.725249 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.789283 -0.527467 )
b(2) = ( 0.000000 1.273957 -0.527467 )
b(3) = ( 0.000000 0.000000 1.378836 )
PseudoPot. # 1 for As read from file:
/home/autes/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 I read from file:
/home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1247 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
As 5.00 74.92160 As( 1.00)
I 7.00 126.90450 I( 1.00)
2 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 inversion
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 )
double point group C_i (-1)
there are 4 classes and 2 irreducible representations
the character table:
E -E i -i
G_2+ 1.00 -1.00 1.00 -1.00
G_2- 1.00 -1.00 -1.00 1.00
the symmetry operations in each class:
E 1
i 2
-E -1
-i -2
Cartesian axes
number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.3447090), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.6894181), wk = 0.0156250
k( 4) = ( 0.0000000 0.3184893 -0.1318668), wk = 0.0312500
k( 5) = ( 0.0000000 0.3184893 0.2128422), wk = 0.0312500
k( 6) = ( 0.0000000 0.3184893 -0.8212849), wk = 0.0312500
k( 7) = ( 0.0000000 0.3184893 -0.4765759), wk = 0.0312500
k( 8) = ( 0.0000000 -0.6369787 0.2637336), wk = 0.0156250
k( 9) = ( 0.0000000 -0.6369787 0.6084427), wk = 0.0312500
k( 10) = ( 0.0000000 -0.6369787 -0.4256844), wk = 0.0156250
k( 11) = ( 0.2500000 -0.1973207 -0.1318668), wk = 0.0312500
k( 12) = ( 0.2500000 -0.1973207 0.2128422), wk = 0.0312500
k( 13) = ( 0.2500000 -0.1973207 -0.8212849), wk = 0.0312500
k( 14) = ( 0.2500000 -0.1973207 -0.4765759), wk = 0.0312500
k( 15) = ( 0.2500000 0.1211686 -0.2637336), wk = 0.0312500
k( 16) = ( 0.2500000 0.1211686 0.0809754), wk = 0.0312500
k( 17) = ( 0.2500000 0.1211686 -0.9531517), wk = 0.0312500
k( 18) = ( 0.2500000 0.1211686 -0.6084427), wk = 0.0312500
k( 19) = ( 0.2500000 -0.8342994 0.1318668), wk = 0.0312500
k( 20) = ( 0.2500000 -0.8342994 0.4765759), wk = 0.0312500
k( 21) = ( 0.2500000 -0.8342994 -0.5575513), wk = 0.0312500
k( 22) = ( 0.2500000 -0.8342994 -0.2128422), wk = 0.0312500
k( 23) = ( 0.2500000 -0.5158101 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 -0.5158101 0.3447090), wk = 0.0312500
k( 25) = ( 0.2500000 -0.5158101 -0.6894181), wk = 0.0312500
k( 26) = ( 0.2500000 -0.5158101 -0.3447090), wk = 0.0312500
k( 27) = ( -0.5000000 0.3946414 0.2637336), wk = 0.0156250
k( 28) = ( -0.5000000 0.3946414 0.6084427), wk = 0.0312500
k( 29) = ( -0.5000000 0.3946414 -0.4256844), wk = 0.0156250
k( 30) = ( -0.5000000 0.7131308 0.1318668), wk = 0.0312500
k( 31) = ( -0.5000000 0.7131308 0.4765759), wk = 0.0312500
k( 32) = ( -0.5000000 0.7131308 -0.5575513), wk = 0.0312500
k( 33) = ( -0.5000000 0.7131308 -0.2128422), wk = 0.0312500
k( 34) = ( -0.5000000 -0.2423373 0.5274673), wk = 0.0156250
k( 35) = ( -0.5000000 -0.2423373 0.8721763), wk = 0.0312500
k( 36) = ( -0.5000000 -0.2423373 -0.1619508), wk = 0.0156250
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500
k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250
k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500
k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250
k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500
k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500
k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500
k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500
k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500
k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500
k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500
k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500
k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250
k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500
k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250
k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500
k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500
k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500
k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500
k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250
k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500
k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
Dense grid: 70169 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 65465 G-vectors FFT dimensions: ( 64, 64, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.50 Mb ( 526, 62)
NL pseudopotentials 0.93 Mb ( 263, 232)
Each V/rho on FFT grid 0.12 Mb ( 8192)
Each G-vector array 0.02 Mb ( 2194)
G-vector shells 0.01 Mb ( 1749)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.99 Mb ( 526, 248)
Each subspace H/S matrix 0.94 Mb ( 248, 248)
Each <psi_i|beta_j> matrix 0.44 Mb ( 232, 2, 62)
Arrays for rho mixing 1.00 Mb ( 8192, 8)
Initial potential from superposition of free atoms
starting charge 51.99907, renormalised to 52.00000
Starting wfc are 64 randomized atomic wfcs
total cpu time spent up to now is 5.8 secs
per-process dynamical memory: 84.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.94E-04, avg # of iterations = 2.0
total cpu time spent up to now is 28.2 secs
total energy = -241.32585791 Ry
Harris-Foulkes estimate = -241.37178137 Ry
estimated scf accuracy < 0.12774213 Ry
iteration # 2 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.46E-04, avg # of iterations = 2.0
total cpu time spent up to now is 38.4 secs
total energy = -241.34150342 Ry
Harris-Foulkes estimate = -241.34601285 Ry
estimated scf accuracy < 0.02488521 Ry
iteration # 3 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.79E-05, avg # of iterations = 1.2
total cpu time spent up to now is 48.0 secs
total energy = -241.34112603 Ry
Harris-Foulkes estimate = -241.34285790 Ry
estimated scf accuracy < 0.00888554 Ry
iteration # 4 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.71E-05, avg # of iterations = 2.2
total cpu time spent up to now is 59.9 secs
total energy = -241.34172583 Ry
Harris-Foulkes estimate = -241.34230378 Ry
estimated scf accuracy < 0.00115985 Ry
iteration # 5 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.23E-06, avg # of iterations = 6.3
total cpu time spent up to now is 75.8 secs
total energy = -241.34177334 Ry
Harris-Foulkes estimate = -241.34261057 Ry
estimated scf accuracy < 0.00199168 Ry
iteration # 6 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.23E-06, avg # of iterations = 2.0
total cpu time spent up to now is 87.6 secs
total energy = -241.34215397 Ry
Harris-Foulkes estimate = -241.34216390 Ry
estimated scf accuracy < 0.00003808 Ry
iteration # 7 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 7.32E-08, avg # of iterations = 2.9
total cpu time spent up to now is 100.0 secs
total energy = -241.34216556 Ry
Harris-Foulkes estimate = -241.34216835 Ry
estimated scf accuracy < 0.00000931 Ry
iteration # 8 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 1.4
total cpu time spent up to now is 109.6 secs
total energy = -241.34216534 Ry
Harris-Foulkes estimate = -241.34216625 Ry
estimated scf accuracy < 0.00000199 Ry
iteration # 9 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.83E-09, avg # of iterations = 3.0
total cpu time spent up to now is 122.4 secs
total energy = -241.34216604 Ry
Harris-Foulkes estimate = -241.34216628 Ry
estimated scf accuracy < 0.00000065 Ry
iteration # 10 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.25E-09, avg # of iterations = 2.0
total cpu time spent up to now is 133.9 secs
total energy = -241.34216613 Ry
Harris-Foulkes estimate = -241.34216613 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 11 ecut= 37.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.79E-11, avg # of iterations = 3.0
total cpu time spent up to now is 146.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8139 PWs) bands (ev):
-10.6512 -10.6512 -10.0250 -10.0250 -8.9575 -8.9575 -8.9537 -8.9537
-8.8785 -8.8785 -8.8752 -8.8752 -6.8542 -6.8542 -6.3684 -6.3684
-1.3308 -1.3308 -1.2451 -1.2451 -1.1143 -1.1143 -1.0636 -1.0636
-0.8975 -0.8975 0.2381 0.2381 0.5857 0.5857 1.2376 1.2376
1.3127 1.3127 1.3991 1.3991 1.4944 1.4944 1.6111 1.6111
1.7818 1.7818 1.9809 1.9809 2.2500 2.2500 2.5249 2.5249
2.6211 2.6211 2.6359 2.6359 4.7382 4.7382 5.0633 5.0633
5.1887 5.1887 5.4934 5.4934 5.7764 5.7766
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 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 0.3447 ( 8167 PWs) bands (ev):
-10.5504 -10.5504 -10.0748 -10.0748 -9.0314 -9.0314 -8.9810 -8.9810
-8.9300 -8.9300 -8.9073 -8.9073 -6.7244 -6.7244 -6.3331 -6.3331
-1.4044 -1.4044 -1.2288 -1.2288 -1.0666 -1.0666 -0.8973 -0.8973
-0.6161 -0.6161 0.1995 0.1995 0.7224 0.7224 0.8120 0.8120
1.1035 1.1035 1.2866 1.2866 1.4812 1.4812 1.6935 1.6935
1.7968 1.7968 1.9778 1.9778 2.1844 2.1844 2.3077 2.3077
2.5665 2.5665 2.6693 2.6693 4.9168 4.9168 5.1210 5.1210
5.2693 5.2693 5.4777 5.4777 5.7382 5.7382
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.6894 ( 8204 PWs) bands (ev):
-10.3648 -10.3648 -10.2174 -10.2174 -9.0505 -9.0505 -9.0451 -9.0451
-8.9816 -8.9816 -8.9421 -8.9421 -6.5968 -6.5968 -6.2993 -6.2993
-1.4833 -1.4833 -1.0866 -1.0866 -0.9526 -0.9526 -0.7759 -0.7759
-0.4168 -0.4168 -0.0193 -0.0193 0.5321 0.5321 0.8132 0.8132
1.0237 1.0237 1.3406 1.3406 1.4585 1.4585 1.4968 1.4968
1.9481 1.9481 1.9812 1.9812 2.1315 2.1315 2.3103 2.3103
2.4122 2.4122 2.5224 2.5224 5.0548 5.0548 5.0689 5.0689
5.3085 5.3085 5.5239 5.5239 5.8612 5.8613
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3185-0.1319 ( 8167 PWs) bands (ev):
-10.5504 -10.5504 -10.0748 -10.0748 -9.0314 -9.0314 -8.9810 -8.9810
-8.9300 -8.9300 -8.9073 -8.9073 -6.7244 -6.7244 -6.3331 -6.3331
-1.4044 -1.4044 -1.2288 -1.2288 -1.0666 -1.0666 -0.8973 -0.8973
-0.6161 -0.6161 0.1995 0.1995 0.7224 0.7224 0.8120 0.8120
1.1035 1.1035 1.2866 1.2866 1.4812 1.4812 1.6935 1.6935
1.7968 1.7968 1.9778 1.9778 2.1844 2.1844 2.3077 2.3077
2.5665 2.5665 2.6693 2.6693 4.9168 4.9168 5.1210 5.1210
5.2693 5.2693 5.4777 5.4777 5.7382 5.7382
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3185 0.2128 ( 8178 PWs) bands (ev):
-10.5401 -10.5401 -10.0795 -10.0795 -9.0254 -9.0254 -9.0162 -9.0162
-8.9576 -8.9576 -8.8685 -8.8685 -6.7271 -6.7271 -6.3105 -6.3105
-1.3073 -1.3073 -1.2451 -1.2451 -1.0529 -1.0529 -0.9330 -0.9330
-0.5938 -0.5938 0.1429 0.1429 0.7194 0.7194 0.8190 0.8190
1.0966 1.0966 1.2604 1.2604 1.4541 1.4541 1.5600 1.5600
1.8328 1.8328 1.9957 1.9957 2.1910 2.1910 2.2668 2.2668
2.5268 2.5268 2.7056 2.7056 4.9220 4.9220 5.1548 5.1548
5.2836 5.2836 5.5387 5.5387 5.8112 5.8112
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3185-0.8213 ( 8184 PWs) bands (ev):
-10.3776 -10.3776 -10.1838 -10.1838 -9.0929 -9.0929 -9.0845 -9.0845
-8.9823 -8.9823 -8.8994 -8.8994 -6.5475 -6.5475 -6.3214 -6.3214
-1.2823 -1.2823 -1.1417 -1.1417 -1.0072 -1.0072 -0.7869 -0.7869
-0.4390 -0.4390 -0.1259 -0.1259 0.5346 0.5346 0.7838 0.7838
1.0625 1.0625 1.1919 1.1919 1.4444 1.4444 1.6430 1.6430
1.8223 1.8223 2.0255 2.0255 2.1289 2.1289 2.2996 2.2996
2.4582 2.4582 2.5904 2.5904 4.8844 4.8844 5.0728 5.0728
5.3711 5.3711 5.5539 5.5539 5.8470 5.8470
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3185-0.4766 ( 8195 PWs) bands (ev):
-10.3988 -10.3988 -10.1698 -10.1698 -9.0663 -9.0663 -9.0474 -9.0474
-9.0049 -9.0049 -8.9229 -8.9229 -6.5229 -6.5229 -6.3643 -6.3643
-1.3390 -1.3390 -1.1753 -1.1753 -1.0239 -1.0239 -0.7865 -0.7865
-0.4161 -0.4161 -0.0769 -0.0769 0.5611 0.5611 0.8324 0.8324
1.0088 1.0088 1.2538 1.2538 1.4693 1.4693 1.6113 1.6113
1.8990 1.8990 1.9793 1.9793 2.1893 2.1893 2.2928 2.2928
2.5149 2.5149 2.5551 2.5551 4.8069 4.8069 5.1137 5.1137
5.3540 5.3540 5.5697 5.5697 5.7562 5.7562
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6370 0.2637 ( 8204 PWs) bands (ev):
-10.3648 -10.3648 -10.2174 -10.2174 -9.0505 -9.0505 -9.0451 -9.0451
-8.9816 -8.9816 -8.9421 -8.9421 -6.5968 -6.5968 -6.2993 -6.2993
-1.4833 -1.4833 -1.0866 -1.0866 -0.9526 -0.9526 -0.7759 -0.7759
-0.4168 -0.4168 -0.0193 -0.0193 0.5321 0.5321 0.8132 0.8132
1.0237 1.0237 1.3406 1.3406 1.4585 1.4585 1.4968 1.4968
1.9481 1.9481 1.9812 1.9812 2.1315 2.1315 2.3103 2.3103
2.4122 2.4122 2.5224 2.5224 5.0548 5.0548 5.0689 5.0689
5.3085 5.3085 5.5239 5.5239 5.8612 5.8612
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6370 0.6084 ( 8184 PWs) bands (ev):
-10.3782 -10.3782 -10.1832 -10.1832 -9.1002 -9.1002 -9.0738 -9.0738
-8.9752 -8.9752 -8.9109 -8.9109 -6.5470 -6.5470 -6.3195 -6.3195
-1.3282 -1.3282 -1.2196 -1.2196 -0.8536 -0.8536 -0.7612 -0.7612
-0.5509 -0.5509 -0.0438 -0.0438 0.5173 0.5173 0.8125 0.8125
1.0399 1.0399 1.2732 1.2732 1.3800 1.3800 1.6151 1.6151
1.8561 1.8561 1.9915 1.9915 2.2022 2.2022 2.2645 2.2645
2.4492 2.4492 2.5253 2.5253 4.9230 4.9230 5.0419 5.0419
5.3385 5.3385 5.6328 5.6328 5.8244 5.8244
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6370-0.4257 ( 8178 PWs) bands (ev):
-10.3798 -10.3798 -10.1628 -10.1628 -9.1642 -9.1642 -9.0686 -9.0686
-8.9960 -8.9960 -8.8643 -8.8643 -6.5113 -6.5113 -6.3359 -6.3359
-1.2706 -1.2706 -1.1410 -1.1410 -0.7593 -0.7593 -0.7509 -0.7509
-0.6698 -0.6698 -0.1454 -0.1454 0.6368 0.6368 0.6548 0.6548
1.0567 1.0567 1.1523 1.1523 1.4325 1.4325 1.5285 1.5285
1.8110 1.8110 1.9635 1.9635 2.0899 2.0899 2.2910 2.2910
2.5512 2.5512 2.6445 2.6445 4.9396 4.9396 4.9985 4.9985
5.1716 5.1716 5.7719 5.7719 5.9909 5.9909
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1973-0.1319 ( 8167 PWs) bands (ev):
-10.5504 -10.5504 -10.0748 -10.0748 -9.0314 -9.0314 -8.9810 -8.9810
-8.9300 -8.9300 -8.9073 -8.9073 -6.7244 -6.7244 -6.3331 -6.3331
-1.4044 -1.4044 -1.2288 -1.2288 -1.0666 -1.0666 -0.8973 -0.8973
-0.6161 -0.6161 0.1995 0.1995 0.7224 0.7224 0.8120 0.8120
1.1035 1.1035 1.2866 1.2866 1.4812 1.4812 1.6935 1.6935
1.7968 1.7968 1.9778 1.9778 2.1844 2.1844 2.3077 2.3077
2.5665 2.5665 2.6693 2.6693 4.9168 4.9168 5.1210 5.1210
5.2693 5.2693 5.4777 5.4777 5.7382 5.7382
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1973 0.2128 ( 8178 PWs) bands (ev):
-10.5401 -10.5401 -10.0795 -10.0795 -9.0254 -9.0254 -9.0162 -9.0162
-8.9576 -8.9576 -8.8685 -8.8685 -6.7271 -6.7271 -6.3105 -6.3105
-1.3073 -1.3073 -1.2451 -1.2451 -1.0529 -1.0529 -0.9330 -0.9330
-0.5938 -0.5938 0.1429 0.1429 0.7194 0.7194 0.8190 0.8190
1.0966 1.0966 1.2604 1.2604 1.4541 1.4541 1.5600 1.5600
1.8328 1.8328 1.9957 1.9957 2.1910 2.1910 2.2668 2.2668
2.5268 2.5268 2.7056 2.7056 4.9220 4.9220 5.1548 5.1548
5.2836 5.2836 5.5387 5.5387 5.8112 5.8112
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1973-0.8213 ( 8184 PWs) bands (ev):
-10.3782 -10.3782 -10.1832 -10.1832 -9.1002 -9.1002 -9.0738 -9.0738
-8.9752 -8.9752 -8.9109 -8.9109 -6.5470 -6.5470 -6.3195 -6.3195
-1.3282 -1.3282 -1.2196 -1.2196 -0.8536 -0.8536 -0.7612 -0.7612
-0.5509 -0.5509 -0.0438 -0.0438 0.5173 0.5173 0.8125 0.8125
1.0399 1.0399 1.2732 1.2732 1.3800 1.3800 1.6151 1.6151
1.8561 1.8561 1.9915 1.9915 2.2022 2.2022 2.2645 2.2645
2.4492 2.4492 2.5253 2.5253 4.9230 4.9230 5.0419 5.0419
5.3385 5.3385 5.6328 5.6328 5.8244 5.8244
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1973-0.4766 ( 8195 PWs) bands (ev):
-10.3988 -10.3988 -10.1698 -10.1698 -9.0663 -9.0663 -9.0474 -9.0474
-9.0049 -9.0049 -8.9229 -8.9229 -6.5229 -6.5229 -6.3643 -6.3643
-1.3390 -1.3390 -1.1753 -1.1753 -1.0239 -1.0239 -0.7865 -0.7865
-0.4161 -0.4161 -0.0769 -0.0769 0.5611 0.5611 0.8324 0.8324
1.0088 1.0088 1.2538 1.2538 1.4693 1.4693 1.6113 1.6113
1.8990 1.8990 1.9793 1.9793 2.1893 2.1893 2.2928 2.2928
2.5149 2.5149 2.5551 2.5551 4.8069 4.8069 5.1137 5.1137
5.3540 5.3540 5.5697 5.5697 5.7562 5.7562
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1212-0.2637 ( 8178 PWs) bands (ev):
-10.5401 -10.5401 -10.0795 -10.0795 -9.0254 -9.0254 -9.0162 -9.0162
-8.9576 -8.9576 -8.8685 -8.8685 -6.7271 -6.7271 -6.3105 -6.3105
-1.3073 -1.3073 -1.2451 -1.2451 -1.0529 -1.0529 -0.9330 -0.9330
-0.5938 -0.5938 0.1429 0.1429 0.7194 0.7194 0.8190 0.8190
1.0966 1.0966 1.2604 1.2604 1.4541 1.4541 1.5600 1.5600
1.8328 1.8328 1.9957 1.9957 2.1910 2.1910 2.2668 2.2668
2.5268 2.5268 2.7056 2.7056 4.9220 4.9220 5.1548 5.1548
5.2836 5.2836 5.5387 5.5387 5.8112 5.8112
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1212 0.0810 ( 8195 PWs) bands (ev):
-10.6088 -10.6088 -10.0821 -10.0821 -8.9557 -8.9557 -8.9518 -8.9518
-8.8814 -8.8814 -8.8782 -8.8782 -6.9307 -6.9307 -6.2517 -6.2517
-1.3584 -1.3584 -1.2311 -1.2311 -1.0550 -1.0550 -0.9800 -0.9800
-0.7547 -0.7547 0.2928 0.2928 0.6824 0.6824 0.9789 0.9789
1.0306 1.0306 1.3270 1.3270 1.4376 1.4376 1.5263 1.5263
1.6569 1.6569 1.7833 1.7833 2.2891 2.2891 2.5389 2.5389
2.6445 2.6445 2.7613 2.7613 4.7803 4.7803 5.1817 5.1817
5.2973 5.2973 5.5958 5.5958 5.8399 5.8403
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1212-0.9532 ( 8193 PWs) bands (ev):
-10.4967 -10.4967 -10.1329 -10.1329 -9.0750 -9.0750 -8.9856 -8.9856
-8.9207 -8.9207 -8.8867 -8.8867 -6.7922 -6.7922 -6.2177 -6.2177
-1.3921 -1.3921 -1.1696 -1.1696 -1.0091 -1.0091 -0.7559 -0.7559
-0.6445 -0.6445 0.2148 0.2148 0.6076 0.6076 0.8765 0.8765
0.9439 0.9439 1.2062 1.2062 1.3997 1.3997 1.5732 1.5732
1.7979 1.7979 1.8766 1.8766 2.1395 2.1395 2.2270 2.2270
2.4608 2.4608 2.7084 2.7084 4.9990 4.9990 5.3411 5.3411
5.4471 5.4471 5.5661 5.5661 5.7468 5.7468
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1212-0.6084 ( 8202 PWs) bands (ev):
-10.3738 -10.3738 -10.1888 -10.1888 -9.1229 -9.1229 -9.0413 -9.0413
-9.0020 -9.0020 -8.8898 -8.8898 -6.5579 -6.5579 -6.3137 -6.3137
-1.3907 -1.3907 -1.0912 -1.0912 -0.9160 -0.9160 -0.7519 -0.7519
-0.5259 -0.5259 -0.0666 -0.0666 0.5862 0.5862 0.7739 0.7739
1.0424 1.0424 1.2174 1.2174 1.4339 1.4339 1.5267 1.5267
1.8282 1.8282 1.9874 1.9874 2.1337 2.1337 2.3032 2.3032
2.4615 2.4615 2.5794 2.5794 5.0337 5.0337 5.0816 5.0816
5.2674 5.2674 5.6462 5.6462 5.8342 5.8342
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.8343 0.1319 ( 8184 PWs) bands (ev):
-10.3776 -10.3776 -10.1838 -10.1838 -9.0929 -9.0929 -9.0845 -9.0845
-8.9823 -8.9823 -8.8994 -8.8994 -6.5475 -6.5475 -6.3214 -6.3214
-1.2823 -1.2823 -1.1417 -1.1417 -1.0072 -1.0072 -0.7869 -0.7869
-0.4390 -0.4390 -0.1259 -0.1259 0.5346 0.5346 0.7838 0.7838
1.0625 1.0625 1.1919 1.1919 1.4444 1.4444 1.6430 1.6430
1.8223 1.8223 2.0255 2.0255 2.1289 2.1289 2.2996 2.2996
2.4582 2.4582 2.5904 2.5904 4.8844 4.8844 5.0728 5.0728
5.3711 5.3711 5.5539 5.5539 5.8470 5.8470
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.8343 0.4766 ( 8193 PWs) bands (ev):
-10.4967 -10.4967 -10.1329 -10.1329 -9.0750 -9.0750 -8.9856 -8.9856
-8.9207 -8.9207 -8.8867 -8.8867 -6.7922 -6.7922 -6.2177 -6.2177
-1.3921 -1.3921 -1.1696 -1.1696 -1.0091 -1.0091 -0.7559 -0.7559
-0.6445 -0.6445 0.2148 0.2148 0.6076 0.6076 0.8765 0.8765
0.9439 0.9439 1.2062 1.2062 1.3997 1.3997 1.5732 1.5732
1.7979 1.7979 1.8766 1.8766 2.1395 2.1395 2.2270 2.2270
2.4608 2.4608 2.7084 2.7084 4.9990 4.9990 5.3411 5.3411
5.4471 5.4471 5.5661 5.5661 5.7468 5.7468
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.8343-0.5576 ( 8201 PWs) bands (ev):
-10.4831 -10.4831 -10.1412 -10.1412 -9.0750 -9.0750 -9.0204 -9.0204
-8.9268 -8.9268 -8.8633 -8.8633 -6.7911 -6.7911 -6.1989 -6.1989
-1.3143 -1.3143 -1.1786 -1.1786 -0.9960 -0.9960 -0.7777 -0.7777
-0.6061 -0.6061 0.1619 0.1619 0.6091 0.6091 0.7234 0.7234
1.0136 1.0136 1.2162 1.2162 1.3683 1.3683 1.5047 1.5047
1.7594 1.7594 1.9780 1.9780 2.1181 2.1181 2.1981 2.1981
2.4232 2.4232 2.7300 2.7300 4.9902 4.9902 5.2918 5.2918
5.3986 5.3986 5.6655 5.6655 5.9175 5.9175
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.8343-0.2128 ( 8180 PWs) bands (ev):
-10.3532 -10.3532 -10.2006 -10.2006 -9.1298 -9.1298 -9.0999 -9.0999
-8.9422 -8.9422 -8.9061 -8.9061 -6.5638 -6.5638 -6.2846 -6.2846
-1.3098 -1.3098 -1.1160 -1.1160 -0.8751 -0.8751 -0.7400 -0.7400
-0.6019 -0.6019 -0.0752 -0.0752 0.5038 0.5038 0.8077 0.8077
1.0696 1.0696 1.1521 1.1521 1.3933 1.3933 1.5957 1.5957
1.7627 1.7627 2.0025 2.0025 2.1599 2.1599 2.3337 2.3337
2.4185 2.4185 2.5584 2.5584 4.9064 4.9064 5.0443 5.0443
5.4727 5.4727 5.5864 5.5864 5.8408 5.8408
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5158 0.0000 ( 8195 PWs) bands (ev):
-10.3988 -10.3988 -10.1698 -10.1698 -9.0663 -9.0663 -9.0474 -9.0474
-9.0049 -9.0049 -8.9229 -8.9229 -6.5229 -6.5229 -6.3643 -6.3643
-1.3390 -1.3390 -1.1753 -1.1753 -1.0239 -1.0239 -0.7865 -0.7865
-0.4161 -0.4161 -0.0769 -0.0769 0.5611 0.5611 0.8324 0.8324
1.0088 1.0088 1.2538 1.2538 1.4693 1.4693 1.6113 1.6113
1.8990 1.8990 1.9793 1.9793 2.1893 2.1893 2.2928 2.2928
2.5149 2.5149 2.5551 2.5551 4.8069 4.8069 5.1137 5.1137
5.3540 5.3540 5.5697 5.5697 5.7562 5.7562
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5158 0.3447 ( 8202 PWs) bands (ev):
-10.3738 -10.3738 -10.1888 -10.1888 -9.1229 -9.1229 -9.0413 -9.0413
-9.0020 -9.0020 -8.8898 -8.8898 -6.5579 -6.5579 -6.3137 -6.3137
-1.3907 -1.3907 -1.0912 -1.0912 -0.9160 -0.9160 -0.7519 -0.7519
-0.5259 -0.5259 -0.0666 -0.0666 0.5862 0.5862 0.7739 0.7739
1.0424 1.0424 1.2174 1.2174 1.4339 1.4339 1.5267 1.5267
1.8282 1.8282 1.9874 1.9874 2.1337 2.1337 2.3032 2.3032
2.4615 2.4615 2.5794 2.5794 5.0337 5.0337 5.0816 5.0816
5.2674 5.2674 5.6462 5.6462 5.8342 5.8342
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5158-0.6894 ( 8180 PWs) bands (ev):
-10.3532 -10.3532 -10.2006 -10.2006 -9.1298 -9.1298 -9.0999 -9.0999
-8.9422 -8.9422 -8.9061 -8.9061 -6.5638 -6.5638 -6.2846 -6.2846
-1.3098 -1.3098 -1.1160 -1.1160 -0.8751 -0.8751 -0.7400 -0.7400
-0.6019 -0.6019 -0.0752 -0.0752 0.5038 0.5038 0.8077 0.8077
1.0696 1.0696 1.1521 1.1521 1.3933 1.3933 1.5957 1.5957
1.7627 1.7627 2.0025 2.0025 2.1599 2.1599 2.3337 2.3337
2.4185 2.4185 2.5584 2.5584 4.9064 4.9064 5.0443 5.0443
5.4727 5.4727 5.5864 5.5864 5.8408 5.8408
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5158-0.3447 ( 8202 PWs) bands (ev):
-10.3738 -10.3738 -10.1888 -10.1888 -9.1229 -9.1229 -9.0413 -9.0413
-9.0020 -9.0020 -8.8898 -8.8898 -6.5579 -6.5579 -6.3137 -6.3137
-1.3907 -1.3907 -1.0912 -1.0912 -0.9160 -0.9160 -0.7519 -0.7519
-0.5259 -0.5259 -0.0666 -0.0666 0.5862 0.5862 0.7739 0.7739
1.0424 1.0424 1.2174 1.2174 1.4339 1.4339 1.5267 1.5267
1.8282 1.8282 1.9874 1.9874 2.1337 2.1337 2.3032 2.3032
2.4615 2.4615 2.5794 2.5794 5.0337 5.0337 5.0816 5.0816
5.2674 5.2674 5.6462 5.6462 5.8342 5.8342
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.3946 0.2637 ( 8204 PWs) bands (ev):
-10.3648 -10.3648 -10.2174 -10.2174 -9.0505 -9.0505 -9.0451 -9.0451
-8.9816 -8.9816 -8.9421 -8.9421 -6.5968 -6.5968 -6.2993 -6.2993
-1.4833 -1.4833 -1.0866 -1.0866 -0.9526 -0.9526 -0.7759 -0.7759
-0.4168 -0.4168 -0.0193 -0.0193 0.5321 0.5321 0.8132 0.8132
1.0237 1.0237 1.3406 1.3406 1.4585 1.4585 1.4968 1.4968
1.9481 1.9481 1.9812 1.9812 2.1315 2.1315 2.3103 2.3103
2.4122 2.4122 2.5224 2.5224 5.0548 5.0548 5.0689 5.0689
5.3085 5.3085 5.5239 5.5239 5.8612 5.8612
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.3946 0.6084 ( 8184 PWs) bands (ev):
-10.3776 -10.3776 -10.1838 -10.1838 -9.0929 -9.0929 -9.0845 -9.0845
-8.9823 -8.9823 -8.8994 -8.8994 -6.5475 -6.5475 -6.3214 -6.3214
-1.2823 -1.2823 -1.1417 -1.1417 -1.0072 -1.0072 -0.7869 -0.7869
-0.4390 -0.4390 -0.1259 -0.1259 0.5346 0.5346 0.7838 0.7838
1.0625 1.0625 1.1919 1.1919 1.4444 1.4444 1.6430 1.6430
1.8223 1.8223 2.0255 2.0255 2.1289 2.1289 2.2996 2.2996
2.4582 2.4582 2.5904 2.5904 4.8844 4.8844 5.0728 5.0728
5.3711 5.3711 5.5539 5.5539 5.8470 5.8470
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.3946-0.4257 ( 8178 PWs) bands (ev):
-10.3798 -10.3798 -10.1628 -10.1628 -9.1642 -9.1642 -9.0686 -9.0686
-8.9960 -8.9960 -8.8643 -8.8643 -6.5113 -6.5113 -6.3359 -6.3359
-1.2706 -1.2706 -1.1410 -1.1410 -0.7593 -0.7593 -0.7509 -0.7509
-0.6698 -0.6698 -0.1454 -0.1454 0.6368 0.6368 0.6548 0.6548
1.0567 1.0567 1.1523 1.1523 1.4325 1.4325 1.5285 1.5285
1.8110 1.8110 1.9635 1.9635 2.0899 2.0899 2.2910 2.2910
2.5512 2.5512 2.6445 2.6445 4.9396 4.9396 4.9985 4.9985
5.1716 5.1716 5.7719 5.7719 5.9909 5.9909
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.7131 0.1319 ( 8184 PWs) bands (ev):
-10.3782 -10.3782 -10.1832 -10.1832 -9.1002 -9.1002 -9.0738 -9.0738
-8.9752 -8.9752 -8.9109 -8.9109 -6.5470 -6.5470 -6.3195 -6.3195
-1.3282 -1.3282 -1.2196 -1.2196 -0.8536 -0.8536 -0.7612 -0.7612
-0.5509 -0.5509 -0.0438 -0.0438 0.5173 0.5173 0.8125 0.8125
1.0399 1.0399 1.2732 1.2732 1.3800 1.3800 1.6151 1.6151
1.8561 1.8561 1.9915 1.9915 2.2022 2.2022 2.2645 2.2645
2.4492 2.4492 2.5253 2.5253 4.9230 4.9230 5.0419 5.0419
5.3385 5.3385 5.6328 5.6328 5.8244 5.8244
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.7131 0.4766 ( 8193 PWs) bands (ev):
-10.4967 -10.4967 -10.1329 -10.1329 -9.0750 -9.0750 -8.9856 -8.9856
-8.9207 -8.9207 -8.8867 -8.8867 -6.7922 -6.7922 -6.2177 -6.2177
-1.3921 -1.3921 -1.1696 -1.1696 -1.0091 -1.0091 -0.7559 -0.7559
-0.6445 -0.6445 0.2148 0.2148 0.6076 0.6076 0.8765 0.8765
0.9439 0.9439 1.2062 1.2062 1.3997 1.3997 1.5732 1.5732
1.7979 1.7979 1.8766 1.8766 2.1395 2.1395 2.2270 2.2270
2.4608 2.4608 2.7084 2.7084 4.9990 4.9990 5.3411 5.3411
5.4471 5.4471 5.5661 5.5661 5.7468 5.7468
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.7131-0.5576 ( 8201 PWs) bands (ev):
-10.4831 -10.4831 -10.1412 -10.1412 -9.0750 -9.0750 -9.0204 -9.0204
-8.9268 -8.9268 -8.8633 -8.8633 -6.7911 -6.7911 -6.1989 -6.1989
-1.3143 -1.3143 -1.1786 -1.1786 -0.9960 -0.9960 -0.7777 -0.7777
-0.6061 -0.6061 0.1619 0.1619 0.6091 0.6091 0.7234 0.7234
1.0136 1.0136 1.2162 1.2162 1.3683 1.3683 1.5047 1.5047
1.7594 1.7594 1.9780 1.9780 2.1181 2.1181 2.1981 2.1981
2.4232 2.4232 2.7300 2.7300 4.9902 4.9902 5.2918 5.2918
5.3986 5.3986 5.6655 5.6655 5.9175 5.9175
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.7131-0.2128 ( 8180 PWs) bands (ev):
-10.3532 -10.3532 -10.2006 -10.2006 -9.1298 -9.1298 -9.0999 -9.0999
-8.9422 -8.9422 -8.9061 -8.9061 -6.5638 -6.5638 -6.2846 -6.2846
-1.3098 -1.3098 -1.1160 -1.1160 -0.8751 -0.8751 -0.7400 -0.7400
-0.6019 -0.6019 -0.0752 -0.0752 0.5038 0.5038 0.8077 0.8077
1.0696 1.0696 1.1521 1.1521 1.3933 1.3933 1.5957 1.5957
1.7627 1.7627 2.0025 2.0025 2.1599 2.1599 2.3337 2.3337
2.4185 2.4185 2.5584 2.5584 4.9064 4.9064 5.0443 5.0443
5.4727 5.4727 5.5864 5.5864 5.8408 5.8408
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.2423 0.5275 ( 8178 PWs) bands (ev):
-10.3798 -10.3798 -10.1628 -10.1628 -9.1642 -9.1642 -9.0686 -9.0686
-8.9960 -8.9960 -8.8643 -8.8643 -6.5113 -6.5113 -6.3359 -6.3359
-1.2706 -1.2706 -1.1410 -1.1410 -0.7593 -0.7593 -0.7509 -0.7509
-0.6698 -0.6698 -0.1454 -0.1454 0.6368 0.6368 0.6548 0.6548
1.0567 1.0567 1.1523 1.1523 1.4325 1.4325 1.5285 1.5285
1.8110 1.8110 1.9635 1.9635 2.0899 2.0899 2.2910 2.2910
2.5512 2.5512 2.6445 2.6445 4.9396 4.9396 4.9985 4.9985
5.1716 5.1716 5.7719 5.7719 5.9909 5.9909
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.2423 0.8722 ( 8201 PWs) bands (ev):
-10.4831 -10.4831 -10.1412 -10.1412 -9.0750 -9.0750 -9.0204 -9.0204
-8.9268 -8.9268 -8.8633 -8.8633 -6.7911 -6.7911 -6.1989 -6.1989
-1.3143 -1.3143 -1.1786 -1.1786 -0.9960 -0.9960 -0.7777 -0.7777
-0.6061 -0.6061 0.1619 0.1619 0.6091 0.6091 0.7234 0.7234
1.0136 1.0136 1.2162 1.2162 1.3683 1.3683 1.5047 1.5047
1.7594 1.7594 1.9780 1.9780 2.1181 2.1181 2.1981 2.1981
2.4232 2.4232 2.7300 2.7300 4.9902 4.9902 5.2918 5.2918
5.3986 5.3986 5.6655 5.6655 5.9175 5.9175
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.2423-0.1620 ( 8180 PWs) bands (ev):
-10.5553 -10.5553 -10.1503 -10.1503 -8.9537 -8.9537 -8.9497 -8.9497
-8.8844 -8.8844 -8.8814 -8.8814 -6.9860 -6.9860 -6.1561 -6.1561
-1.3543 -1.3543 -1.2087 -1.2087 -1.0002 -1.0002 -0.8763 -0.8763
-0.6437 -0.6437 0.2873 0.2873 0.6724 0.6724 0.9185 0.9185
0.9605 0.9605 1.1403 1.1403 1.2979 1.2979 1.4539 1.4539
1.5603 1.5603 1.7106 1.7106 2.1602 2.1602 2.5737 2.5737
2.6189 2.6189 2.7842 2.7842 4.8858 4.8858 5.4516 5.4516
5.5385 5.5385 5.6456 5.6456 5.8079 5.8089
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 3.9311 ev
! total energy = -241.34216614 Ry
Harris-Foulkes estimate = -241.34216614 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -1.85362333 Ry
hartree contribution = 21.80564594 Ry
xc contribution = -117.36825082 Ry
ewald contribution = -143.92593791 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 11 iterations
Writing output data file AsI3.save
init_run : 3.92s CPU 4.54s WALL ( 1 calls)
electrons : 132.15s CPU 140.49s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.27s CPU 3.66s WALL ( 1 calls)
potinit : 0.08s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 110.52s CPU 116.93s WALL ( 12 calls)
sum_band : 18.66s CPU 19.95s WALL ( 12 calls)
v_of_rho : 0.10s CPU 0.13s WALL ( 12 calls)
v_h : 0.01s CPU 0.01s WALL ( 12 calls)
v_xc : 0.09s CPU 0.11s WALL ( 12 calls)
newd : 2.76s CPU 2.76s WALL ( 12 calls)
mix_rho : 0.08s CPU 0.10s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.22s CPU 0.35s WALL ( 900 calls)
cegterg : 102.09s CPU 108.47s WALL ( 432 calls)
Called by sum_band:
sum_band:bec : 1.49s CPU 1.65s WALL ( 432 calls)
addusdens : 0.94s CPU 0.94s WALL ( 12 calls)
Called by *egterg:
h_psi : 77.94s CPU 84.77s WALL ( 1552 calls)
s_psi : 6.84s CPU 6.84s WALL ( 1552 calls)
g_psi : 0.18s CPU 0.17s WALL ( 1084 calls)
cdiaghg : 11.13s CPU 10.93s WALL ( 1480 calls)
cegterg:over : 3.24s CPU 2.96s WALL ( 1084 calls)
cegterg:upda : 1.02s CPU 1.30s WALL ( 1084 calls)
cegterg:last : 0.42s CPU 0.60s WALL ( 432 calls)
Called by h_psi:
h_psi:vloc : 69.27s CPU 75.82s WALL ( 1552 calls)
h_psi:vnl : 8.61s CPU 8.82s WALL ( 1552 calls)
add_vuspsi : 4.30s CPU 4.76s WALL ( 1552 calls)
General routines
calbec : 5.95s CPU 5.58s WALL ( 1984 calls)
fft : 0.23s CPU 0.28s WALL ( 366 calls)
ffts : 0.06s CPU 0.06s WALL ( 96 calls)
fftw : 80.31s CPU 86.82s WALL ( 327140 calls)
interpolate : 0.12s CPU 0.12s WALL ( 96 calls)
Parallel routines
fft_scatter : 46.72s CPU 42.94s WALL ( 327602 calls)
PWSCF : 2m20.56s CPU 2m33.10s WALL
This run was terminated on: 20: 5: 8 27Jul2015
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JOB DONE.
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