Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:43:28
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 81 69 18 6379 5013 706
Max 82 70 19 6385 5034 713
Sum 2919 2485 679 229729 180961 25547
bravais-lattice index = 14
lattice parameter (alat) = 11.2718 a.u.
unit-cell volume = 4440.0283 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 200.00
number of Kohn-Sham states= 240
kinetic-energy cutoff = 45.0000 Ry
charge density cutoff = 211.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.271838 celldm(2)= 1.367187 celldm(3)= 2.267637
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 1.367187 0.000000 )
a(3) = ( 0.000000 0.000000 2.267637 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.731429 -0.000000 )
b(3) = ( 0.000000 0.000000 0.440988 )
PseudoPot. # 1 for S read from file:
/users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 95f1324244b600346090892298cb4451
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1151 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 Tl read from file:
/users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684
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 1281 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. # 3 for Te read from file:
/users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d7fe42880ce6991a805b4693d1f2335c
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1245 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
S 6.00 32.06500 S( 1.00)
Tl 13.00 204.38330 Tl( 1.00)
Te 6.00 127.60000 Te( 1.00)
8 Sym. Ops., with inversion, found ( 6 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 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.1338184 )
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 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.6835938 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.1338184 )
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 ) ( 0.6835937 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.1338184 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.6835938 )
( 0.0000000 0.0000000 1.0000000 ) ( 1.1338184 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( 0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.6835937 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
C2' -C2' 3 -3
180 deg rotation - cart. axis [0,1,0]
C2'' -C2'' 4 -4
180 deg rotation - cart. axis [1,0,0]
i 5
inversion
-i -5
inversion E
s_v -s_v 6 -6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v'-s_v' 7 -7
inv. 180 deg rotation - cart. axis [0,1,0]
s_v''-s_v' 8 -8
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 2) = ( 0.0000000 0.0000000 0.1469959), wk = 0.0444444
k( 3) = ( 0.0000000 0.2438095 -0.0000000), wk = 0.0444444
k( 4) = ( 0.0000000 0.2438095 0.1469959), wk = 0.0888889
k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444
k( 6) = ( 0.2000000 -0.0000000 0.1469959), wk = 0.0888889
k( 7) = ( 0.2000000 0.2438095 -0.0000000), wk = 0.0888889
k( 8) = ( 0.2000000 0.2438095 0.1469959), wk = 0.1777778
k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444
k( 10) = ( 0.4000000 -0.0000000 0.1469959), wk = 0.0888889
k( 11) = ( 0.4000000 0.2438095 -0.0000000), wk = 0.0888889
k( 12) = ( 0.4000000 0.2438095 0.1469959), wk = 0.1777778
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889
k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444
k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889
k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889
k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778
k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444
k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889
k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889
k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778
Dense grid: 229729 G-vectors FFT dimensions: ( 54, 72, 120)
Smooth grid: 180961 G-vectors FFT dimensions: ( 50, 72, 120)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 4.72 Mb ( 1288, 240)
NL pseudopotentials 8.02 Mb ( 644, 816)
Each V/rho on FFT grid 0.24 Mb ( 15552)
Each G-vector array 0.05 Mb ( 6383)
G-vector shells 0.02 Mb ( 3176)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 18.87 Mb ( 1288, 960)
Each subspace H/S matrix 0.88 Mb ( 240, 240)
Each <psi_i|beta_j> matrix 5.98 Mb ( 816, 2, 240)
Arrays for rho mixing 1.90 Mb ( 15552, 8)
Initial potential from superposition of free atoms
starting charge 199.98288, renormalised to 200.00000
Starting wfc are 272 randomized atomic wfcs
total cpu time spent up to now is 15.7 secs
per-process dynamical memory: 6.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.12E-04, avg # of iterations = 1.8
total cpu time spent up to now is 78.3 secs
total energy = -1296.65408041 Ry
Harris-Foulkes estimate = -1297.95311933 Ry
estimated scf accuracy < 1.76911670 Ry
iteration # 2 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.85E-04, avg # of iterations = 3.1
total cpu time spent up to now is 116.8 secs
total energy = -1296.88088948 Ry
Harris-Foulkes estimate = -1298.04221130 Ry
estimated scf accuracy < 2.66526380 Ry
iteration # 3 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.85E-04, avg # of iterations = 5.2
negative rho (up, down): 1.795E-03 0.000E+00
total cpu time spent up to now is 178.3 secs
total energy = -1232.46538872 Ry
Harris-Foulkes estimate = -1309.67629526 Ry
estimated scf accuracy < 76413.20040336 Ry
iteration # 4 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.85E-04, avg # of iterations = 7.1
total cpu time spent up to now is 236.7 secs
total energy = -1297.22542381 Ry
Harris-Foulkes estimate = -1297.11678008 Ry
estimated scf accuracy < 0.14161873 Ry
iteration # 5 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.08E-05, avg # of iterations = 6.2
total cpu time spent up to now is 286.1 secs
total energy = -1297.41907138 Ry
Harris-Foulkes estimate = -1297.29778915 Ry
estimated scf accuracy < 0.21851817 Ry
iteration # 6 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.08E-05, avg # of iterations = 3.0
total cpu time spent up to now is 321.8 secs
total energy = -1297.34463859 Ry
Harris-Foulkes estimate = -1297.54327414 Ry
estimated scf accuracy < 11.42786786 Ry
iteration # 7 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.08E-05, avg # of iterations = 3.0
total cpu time spent up to now is 357.1 secs
total energy = -1297.45890573 Ry
Harris-Foulkes estimate = -1297.45869171 Ry
estimated scf accuracy < 0.04737890 Ry
iteration # 8 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.37E-05, avg # of iterations = 1.0
total cpu time spent up to now is 384.2 secs
total energy = -1297.45926068 Ry
Harris-Foulkes estimate = -1297.46016207 Ry
estimated scf accuracy < 0.06830824 Ry
iteration # 9 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.37E-05, avg # of iterations = 2.0
total cpu time spent up to now is 412.9 secs
total energy = -1297.45986559 Ry
Harris-Foulkes estimate = -1297.46038799 Ry
estimated scf accuracy < 0.06616720 Ry
iteration # 10 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.37E-05, avg # of iterations = 1.0
total cpu time spent up to now is 439.6 secs
total energy = -1297.46010886 Ry
Harris-Foulkes estimate = -1297.46015134 Ry
estimated scf accuracy < 0.03946805 Ry
iteration # 11 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-05, avg # of iterations = 1.0
total cpu time spent up to now is 466.6 secs
total energy = -1297.46008492 Ry
Harris-Foulkes estimate = -1297.46012348 Ry
estimated scf accuracy < 0.03280215 Ry
iteration # 12 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.64E-05, avg # of iterations = 1.0
total cpu time spent up to now is 493.6 secs
total energy = -1297.45903423 Ry
Harris-Foulkes estimate = -1297.46008892 Ry
estimated scf accuracy < 0.03030030 Ry
iteration # 13 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-05, avg # of iterations = 2.0
total cpu time spent up to now is 522.9 secs
total energy = -1297.45954966 Ry
Harris-Foulkes estimate = -1297.45997379 Ry
estimated scf accuracy < 0.02268769 Ry
iteration # 14 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-05, avg # of iterations = 1.0
total cpu time spent up to now is 549.5 secs
total energy = -1297.45977467 Ry
Harris-Foulkes estimate = -1297.45977957 Ry
estimated scf accuracy < 0.00012901 Ry
iteration # 15 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.45E-08, avg # of iterations = 2.1
total cpu time spent up to now is 580.7 secs
total energy = -1297.45978413 Ry
Harris-Foulkes estimate = -1297.45978813 Ry
estimated scf accuracy < 0.00015941 Ry
iteration # 16 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.45E-08, avg # of iterations = 1.0
total cpu time spent up to now is 607.5 secs
total energy = -1297.45978431 Ry
Harris-Foulkes estimate = -1297.45978569 Ry
estimated scf accuracy < 0.00007161 Ry
iteration # 17 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.58E-08, avg # of iterations = 1.0
total cpu time spent up to now is 634.7 secs
total energy = -1297.45978459 Ry
Harris-Foulkes estimate = -1297.45978504 Ry
estimated scf accuracy < 0.00001277 Ry
iteration # 18 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.38E-09, avg # of iterations = 2.0
total cpu time spent up to now is 664.2 secs
total energy = -1297.45978490 Ry
Harris-Foulkes estimate = -1297.45978501 Ry
estimated scf accuracy < 0.00000092 Ry
iteration # 19 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.62E-10, avg # of iterations = 2.0
total cpu time spent up to now is 694.5 secs
total energy = -1297.45978496 Ry
Harris-Foulkes estimate = -1297.45978496 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 20 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-10, avg # of iterations = 1.1
total cpu time spent up to now is 721.5 secs
total energy = -1297.45978496 Ry
Harris-Foulkes estimate = -1297.45978496 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 21 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.51E-11, avg # of iterations = 1.1
total cpu time spent up to now is 748.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 22571 PWs) bands (ev):
-8.3947 -8.3947 -8.3502 -8.3502 -7.9580 -7.9580 -7.9452 -7.9452
-6.1385 -6.1385 -6.0009 -6.0009 -5.9568 -5.9568 -5.8911 -5.8911
-5.8767 -5.8767 -5.8282 -5.8282 -5.8239 -5.8239 -5.7861 -5.7861
-5.3894 -5.3894 -5.3879 -5.3879 -5.3862 -5.3862 -5.3825 -5.3825
-5.3807 -5.3807 -5.3757 -5.3757 -5.3757 -5.3757 -5.3739 -5.3739
-5.3580 -5.3580 -5.3232 -5.3232 -5.2910 -5.2910 -5.2750 -5.2750
-5.2658 -5.2658 -5.2269 -5.2269 -5.2011 -5.2011 -5.1826 -5.1826
-3.6223 -3.6223 -3.5719 -3.5719 -3.3287 -3.3287 -3.2666 -3.2666
-3.2406 -3.2406 -3.2380 -3.2380 -3.2318 -3.2318 -3.2282 -3.2282
-3.2275 -3.2275 -3.2249 -3.2249 -3.2195 -3.2195 -3.2121 -3.2121
-3.2028 -3.2028 -3.1991 -3.1991 -3.1796 -3.1796 -3.1680 -3.1680
-3.1647 -3.1647 -3.1578 -3.1578 -3.1564 -3.1564 -3.1417 -3.1417
-3.1362 -3.1362 -3.1286 -3.1286 -3.1223 -3.1223 -3.1090 -3.1090
-3.0871 -3.0871 -3.0273 -3.0273 -2.8560 -2.8560 -2.7161 -2.7161
0.3394 0.3394 0.5076 0.5076 0.5654 0.5654 0.7730 0.7730
0.9308 0.9308 1.0718 1.0718 1.2309 1.2309 1.2471 1.2471
1.3597 1.3597 1.3789 1.3789 1.4022 1.4022 1.9932 1.9932
2.0609 2.0609 2.1431 2.1431 2.3214 2.3214 2.4242 2.4242
2.5341 2.5341 2.6164 2.6164 3.1055 3.1055 3.2064 3.2064
3.4231 3.4231 3.7982 3.7982 3.9730 3.9730 4.0306 4.0306
4.1075 4.1075 4.1814 4.1814 4.2030 4.2030 4.3011 4.3011
4.4127 4.4127 4.4479 4.4479 4.7049 4.7049 4.7563 4.7563
4.7842 4.7842 4.8088 4.8088 4.8764 4.8764 5.1327 5.1327
5.2585 5.2585 5.2658 5.2658 5.3455 5.3455 5.3506 5.3506
5.4129 5.4129 5.4831 5.4831 5.8409 5.8409 6.2822 6.2822
7.6596 7.6596 7.7429 7.7429 7.9327 7.9327 8.1225 8.1225
8.2645 8.2645 8.3893 8.3893 8.6224 8.6224 8.8440 8.8440
8.8806 8.8806 9.0004 9.0004 9.2119 9.2119 9.2392 9.2392
9.6447 9.6447 9.6821 9.6821 9.8273 9.8273 9.8569 9.8569
9.8927 9.8927 10.0022 10.0023 10.2948 10.2948 10.4510 10.4511
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.1470 ( 22632 PWs) bands (ev):
-8.3839 -8.3839 -8.3616 -8.3616 -7.9548 -7.9548 -7.9484 -7.9484
-6.1031 -6.1031 -6.0339 -6.0339 -5.9496 -5.9496 -5.9219 -5.9219
-5.8654 -5.8654 -5.8444 -5.8444 -5.7950 -5.7950 -5.7827 -5.7827
-5.3894 -5.3894 -5.3891 -5.3891 -5.3848 -5.3848 -5.3829 -5.3829
-5.3792 -5.3792 -5.3774 -5.3774 -5.3759 -5.3759 -5.3750 -5.3750
-5.3457 -5.3457 -5.3280 -5.3280 -5.3010 -5.3010 -5.2885 -5.2885
-5.2574 -5.2574 -5.2218 -5.2218 -5.2010 -5.2010 -5.1915 -5.1915
-3.6125 -3.6125 -3.5874 -3.5874 -3.3071 -3.3071 -3.2767 -3.2767
-3.2407 -3.2407 -3.2388 -3.2388 -3.2341 -3.2341 -3.2290 -3.2290
-3.2268 -3.2268 -3.2242 -3.2242 -3.2190 -3.2190 -3.2140 -3.2140
-3.2030 -3.2030 -3.2025 -3.2025 -3.1782 -3.1782 -3.1725 -3.1725
-3.1609 -3.1609 -3.1572 -3.1572 -3.1544 -3.1544 -3.1495 -3.1495
-3.1330 -3.1330 -3.1261 -3.1261 -3.1190 -3.1190 -3.1143 -3.1143
-2.9992 -2.9992 -2.9797 -2.9797 -2.8949 -2.8949 -2.8143 -2.8143
0.3713 0.3713 0.4813 0.4813 0.6504 0.6504 0.8512 0.8512
0.9356 0.9356 1.0054 1.0054 1.0395 1.0395 1.2078 1.2078
1.3750 1.3750 1.4447 1.4447 1.5690 1.5690 1.8879 1.8879
2.0016 2.0016 2.1148 2.1148 2.3762 2.3762 2.4205 2.4205
2.4469 2.4469 2.5261 2.5261 3.1281 3.1281 3.1795 3.1795
3.7015 3.7015 3.8919 3.8919 3.9556 3.9556 4.1416 4.1416
4.2032 4.2032 4.3048 4.3048 4.3126 4.3126 4.3651 4.3651
4.4196 4.4196 4.4854 4.4854 4.5907 4.5907 4.6283 4.6283
4.6362 4.6362 4.6823 4.6823 4.7122 4.7122 4.9999 4.9999
5.0461 5.0461 5.2504 5.2504 5.3619 5.3619 5.3893 5.3893
5.4984 5.4984 5.7077 5.7077 5.7418 5.7418 6.1382 6.1382
7.8690 7.8690 7.9157 7.9157 8.0080 8.0080 8.0878 8.0878
8.2895 8.2895 8.4693 8.4693 8.6072 8.6072 8.8410 8.8410
8.9506 8.9506 9.0600 9.0600 9.1130 9.1130 9.2245 9.2245
9.4377 9.4377 9.6775 9.6775 9.6923 9.6923 9.7820 9.7821
10.0168 10.0168 10.1075 10.1076 10.2619 10.2619 10.2744 10.2744
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.2438-0.0000 ( 22617 PWs) bands (ev):
-8.2983 -8.2983 -8.2600 -8.2600 -8.0820 -8.0820 -8.0591 -8.0591
-6.0773 -6.0773 -5.9570 -5.9570 -5.9522 -5.9522 -5.9198 -5.9198
-5.8736 -5.8736 -5.8647 -5.8647 -5.8365 -5.8365 -5.8101 -5.8101
-5.3866 -5.3866 -5.3860 -5.3860 -5.3841 -5.3841 -5.3803 -5.3803
-5.3792 -5.3792 -5.3762 -5.3762 -5.3738 -5.3738 -5.3702 -5.3702
-5.3526 -5.3526 -5.3267 -5.3267 -5.2879 -5.2879 -5.2790 -5.2790
-5.2540 -5.2540 -5.2204 -5.2204 -5.2112 -5.2112 -5.1883 -5.1883
-3.5317 -3.5317 -3.4836 -3.4836 -3.3834 -3.3834 -3.3430 -3.3430
-3.2407 -3.2407 -3.2376 -3.2376 -3.2300 -3.2300 -3.2259 -3.2259
-3.2204 -3.2204 -3.2151 -3.2151 -3.2070 -3.2070 -3.2063 -3.2063
-3.1966 -3.1966 -3.1855 -3.1855 -3.1784 -3.1784 -3.1756 -3.1756
-3.1721 -3.1721 -3.1642 -3.1642 -3.1521 -3.1521 -3.1510 -3.1510
-3.1451 -3.1451 -3.1335 -3.1335 -3.1215 -3.1215 -3.1080 -3.1080
-3.0457 -3.0457 -3.0229 -3.0229 -2.8427 -2.8427 -2.7720 -2.7720
0.4658 0.4658 0.5258 0.5258 0.5756 0.5756 0.7882 0.7882
0.8314 0.8314 0.9886 0.9886 1.1310 1.1310 1.2216 1.2216
1.4279 1.4279 1.4371 1.4371 1.6277 1.6277 1.8124 1.8124
2.0176 2.0176 2.1870 2.1870 2.2925 2.2925 2.3688 2.3688
2.4151 2.4151 2.5181 2.5181 2.5980 2.5980 3.0991 3.0991
3.5956 3.5956 3.9907 3.9907 4.0387 4.0387 4.0702 4.0702
4.1042 4.1042 4.1293 4.1293 4.3018 4.3018 4.3729 4.3729
4.4294 4.4294 4.6113 4.6113 4.7428 4.7428 4.7614 4.7614
4.8862 4.8862 4.9169 4.9169 4.9455 4.9455 5.0666 5.0666
5.1193 5.1193 5.2016 5.2016 5.3577 5.3577 5.4552 5.4552
5.5594 5.5594 5.5773 5.5773 5.7121 5.7121 5.8667 5.8667
7.7511 7.7511 7.8649 7.8649 8.1747 8.1747 8.3479 8.3479
8.4123 8.4123 8.6267 8.6267 8.7283 8.7283 8.8972 8.8972
8.9791 8.9791 9.0257 9.0257 9.3417 9.3417 9.4368 9.4368
9.5476 9.5476 9.6134 9.6134 9.7061 9.7061 9.7791 9.7791
9.8814 9.8814 9.8976 9.8976 10.0409 10.0409 10.1929 10.1929
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 0.2438 0.1470 ( 22595 PWs) bands (ev):
-8.2890 -8.2890 -8.2699 -8.2699 -8.0763 -8.0763 -8.0649 -8.0649
-6.0475 -6.0475 -5.9873 -5.9873 -5.9486 -5.9486 -5.9338 -5.9338
-5.8638 -5.8638 -5.8593 -5.8593 -5.8302 -5.8302 -5.8161 -5.8161
-5.3862 -5.3862 -5.3853 -5.3853 -5.3832 -5.3832 -5.3807 -5.3807
-5.3795 -5.3795 -5.3782 -5.3782 -5.3752 -5.3752 -5.3737 -5.3737
-5.3389 -5.3389 -5.3209 -5.3209 -5.2985 -5.2985 -5.2888 -5.2888
-5.2449 -5.2449 -5.2280 -5.2280 -5.2085 -5.2085 -5.1970 -5.1970
-3.5230 -3.5230 -3.5002 -3.5002 -3.3690 -3.3690 -3.3507 -3.3507
-3.2373 -3.2373 -3.2342 -3.2342 -3.2300 -3.2300 -3.2259 -3.2259
-3.2203 -3.2203 -3.2130 -3.2130 -3.2082 -3.2082 -3.2033 -3.2033
-3.1911 -3.1911 -3.1892 -3.1892 -3.1832 -3.1832 -3.1770 -3.1770
-3.1697 -3.1697 -3.1642 -3.1642 -3.1522 -3.1522 -3.1442 -3.1442
-3.1372 -3.1372 -3.1323 -3.1323 -3.1229 -3.1229 -3.1155 -3.1155
-3.0055 -3.0055 -2.9584 -2.9584 -2.8921 -2.8921 -2.8405 -2.8405
0.4665 0.4665 0.5134 0.5134 0.6170 0.6170 0.7363 0.7363
0.9179 0.9179 0.9762 0.9762 1.0364 1.0364 1.1062 1.1062
1.4873 1.4873 1.5669 1.5669 1.6460 1.6460 1.8058 1.8058
2.1337 2.1337 2.2206 2.2206 2.2963 2.2963 2.3472 2.3472
2.3797 2.3797 2.4974 2.4974 2.6162 2.6162 2.8717 2.8717
3.7261 3.7261 3.8026 3.8026 4.0249 4.0249 4.0410 4.0410
4.1747 4.1747 4.2309 4.2309 4.3100 4.3100 4.3572 4.3572
4.4144 4.4144 4.6002 4.6002 4.7063 4.7063 4.7659 4.7659
4.8537 4.8537 4.8691 4.8691 5.0425 5.0425 5.1062 5.1062
5.1166 5.1166 5.2265 5.2265 5.3333 5.3333 5.3988 5.3988
5.4968 5.4968 5.6878 5.6878 5.7640 5.7640 5.9425 5.9425
7.8474 7.8474 7.9410 7.9410 8.0659 8.0659 8.2265 8.2265
8.4693 8.4693 8.5775 8.5775 8.6671 8.6671 8.7623 8.7623
9.0256 9.0256 9.1451 9.1451 9.2514 9.2514 9.3809 9.3809
9.5011 9.5011 9.6140 9.6140 9.7067 9.7067 9.7626 9.7626
9.8324 9.8324 9.9004 9.9004 10.1167 10.1167 10.2254 10.2255
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000-0.0000 ( 22636 PWs) bands (ev):
-8.3492 -8.3492 -8.3116 -8.3116 -7.9203 -7.9203 -7.9096 -7.9096
-6.1067 -6.1067 -6.0195 -6.0195 -5.9932 -5.9932 -5.9238 -5.9238
-5.9043 -5.9043 -5.8763 -5.8763 -5.8742 -5.8742 -5.7805 -5.7805
-5.3923 -5.3923 -5.3892 -5.3892 -5.3859 -5.3859 -5.3810 -5.3810
-5.3800 -5.3800 -5.3767 -5.3767 -5.3726 -5.3726 -5.3691 -5.3691
-5.3632 -5.3632 -5.3517 -5.3517 -5.3335 -5.3335 -5.2945 -5.2945
-5.2701 -5.2701 -5.2538 -5.2538 -5.2060 -5.2060 -5.1827 -5.1827
-3.6362 -3.6362 -3.6065 -3.6065 -3.3465 -3.3465 -3.3081 -3.3081
-3.2418 -3.2418 -3.2379 -3.2379 -3.2336 -3.2336 -3.2284 -3.2284
-3.2240 -3.2240 -3.2189 -3.2189 -3.2155 -3.2155 -3.2111 -3.2111
-3.1992 -3.1992 -3.1887 -3.1887 -3.1840 -3.1840 -3.1743 -3.1743
-3.1706 -3.1706 -3.1688 -3.1688 -3.1586 -3.1586 -3.1504 -3.1504
-3.1329 -3.1329 -3.1260 -3.1260 -3.1246 -3.1246 -3.1105 -3.1105
-3.0836 -3.0836 -3.0451 -3.0451 -2.8678 -2.8678 -2.6980 -2.6980
0.3492 0.3492 0.5142 0.5142 0.7355 0.7355 0.7526 0.7526
0.8619 0.8619 1.0889 1.0889 1.2012 1.2012 1.3261 1.3261
1.4446 1.4446 1.5448 1.5448 1.6148 1.6148 1.7059 1.7059
1.8336 1.8336 1.9561 1.9561 2.0238 2.0238 2.4505 2.4505
2.5160 2.5160 2.7238 2.7238 3.1826 3.1826 3.3119 3.3119
3.5625 3.5625 3.8762 3.8762 3.9743 3.9743 4.1175 4.1175
4.3501 4.3501 4.4148 4.4148 4.4359 4.4359 4.4788 4.4788
4.5564 4.5564 4.5734 4.5734 4.6366 4.6366 4.7455 4.7455
4.8673 4.8673 4.9684 4.9684 5.0893 5.0893 5.1570 5.1570
5.2066 5.2066 5.2183 5.2183 5.3308 5.3308 5.3398 5.3398
5.4631 5.4631 5.7555 5.7555 5.7974 5.7974 6.2151 6.2151
7.4127 7.4127 7.8738 7.8738 7.9560 7.9560 8.0537 8.0537
8.2174 8.2174 8.3456 8.3456 8.4233 8.4233 8.5169 8.5169
8.6307 8.6307 8.8075 8.8075 8.9290 8.9290 9.0932 9.0932
9.2509 9.2509 9.3906 9.3906 9.6608 9.6608 9.7905 9.7905
9.8718 9.8718 10.0954 10.0954 10.2721 10.2723 10.4630 10.4697
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000 0.1470 ( 22651 PWs) bands (ev):
-8.3400 -8.3400 -8.3212 -8.3212 -7.9179 -7.9179 -7.9121 -7.9121
-6.0842 -6.0842 -6.0314 -6.0314 -5.9967 -5.9967 -5.9485 -5.9485
-5.9044 -5.9044 -5.8894 -5.8894 -5.8343 -5.8343 -5.7810 -5.7810
-5.3930 -5.3930 -5.3891 -5.3891 -5.3855 -5.3855 -5.3800 -5.3800
-5.3797 -5.3797 -5.3769 -5.3769 -5.3741 -5.3741 -5.3712 -5.3712
-5.3601 -5.3601 -5.3489 -5.3489 -5.3343 -5.3343 -5.3100 -5.3100
-5.2786 -5.2786 -5.2505 -5.2505 -5.2023 -5.2023 -5.1809 -5.1809
-3.6311 -3.6311 -3.6148 -3.6148 -3.3360 -3.3360 -3.3143 -3.3143
-3.2417 -3.2417 -3.2379 -3.2379 -3.2336 -3.2336 -3.2293 -3.2293
-3.2248 -3.2248 -3.2217 -3.2217 -3.2174 -3.2174 -3.2089 -3.2089
-3.1993 -3.1993 -3.1933 -3.1933 -3.1794 -3.1794 -3.1778 -3.1778
-3.1735 -3.1735 -3.1657 -3.1657 -3.1585 -3.1585 -3.1482 -3.1482
-3.1357 -3.1357 -3.1257 -3.1257 -3.1175 -3.1175 -3.1057 -3.1057
-3.0424 -3.0424 -3.0164 -3.0164 -2.8719 -2.8719 -2.7739 -2.7739
0.4110 0.4110 0.5518 0.5518 0.6137 0.6137 0.8211 0.8211
0.9195 0.9195 1.0351 1.0351 1.2075 1.2075 1.3127 1.3127
1.4611 1.4611 1.5074 1.5074 1.6657 1.6657 1.7668 1.7668
1.8325 1.8325 1.9047 1.9047 1.9706 1.9706 2.0868 2.0868
2.7344 2.7344 2.7605 2.7605 3.2091 3.2091 3.2921 3.2921
3.7937 3.7937 3.9617 3.9617 4.0205 4.0205 4.2207 4.2207
4.2830 4.2830 4.3107 4.3107 4.3627 4.3627 4.4643 4.4643
4.5001 4.5001 4.5907 4.5907 4.6309 4.6309 4.7335 4.7335
4.8962 4.8962 4.9679 4.9679 5.0737 5.0737 5.1217 5.1217
5.2203 5.2203 5.2501 5.2501 5.2564 5.2564 5.3829 5.3829
5.5947 5.5947 5.6283 5.6283 5.6892 5.6892 6.0097 6.0097
7.7090 7.7090 7.8621 7.8621 7.9610 7.9610 8.1130 8.1130
8.2295 8.2295 8.3728 8.3728 8.4761 8.4761 8.5271 8.5271
8.6611 8.6611 8.7661 8.7661 8.9490 8.9490 9.1212 9.1212
9.2959 9.2959 9.4426 9.4426 9.5590 9.5590 9.7574 9.7575
9.8704 9.8704 10.0020 10.0020 10.1695 10.1698 10.2948 10.2960
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2438-0.0000 ( 22604 PWs) bands (ev):
-8.2543 -8.2543 -8.2220 -8.2220 -8.0416 -8.0416 -8.0225 -8.0225
-6.0522 -6.0522 -5.9838 -5.9838 -5.9663 -5.9663 -5.9257 -5.9257
-5.9156 -5.9156 -5.9008 -5.9008 -5.8857 -5.8857 -5.8284 -5.8284
-5.3894 -5.3894 -5.3878 -5.3878 -5.3852 -5.3852 -5.3811 -5.3811
-5.3781 -5.3781 -5.3752 -5.3752 -5.3736 -5.3736 -5.3702 -5.3702
-5.3574 -5.3574 -5.3466 -5.3466 -5.3245 -5.3245 -5.2916 -5.2916
-5.2750 -5.2750 -5.2460 -5.2460 -5.2267 -5.2267 -5.1987 -5.1987
-3.5481 -3.5481 -3.5137 -3.5137 -3.3928 -3.3928 -3.3630 -3.3630
-3.2377 -3.2377 -3.2355 -3.2355 -3.2280 -3.2280 -3.2254 -3.2254
-3.2194 -3.2194 -3.2138 -3.2138 -3.2065 -3.2065 -3.2021 -3.2021
-3.1970 -3.1970 -3.1913 -3.1913 -3.1842 -3.1842 -3.1807 -3.1807
-3.1758 -3.1758 -3.1699 -3.1699 -3.1632 -3.1632 -3.1510 -3.1510
-3.1408 -3.1408 -3.1379 -3.1379 -3.1205 -3.1205 -3.1151 -3.1151
-3.0379 -3.0379 -3.0195 -3.0195 -2.8615 -2.8615 -2.7735 -2.7735
0.4453 0.4453 0.5451 0.5451 0.6604 0.6604 0.8671 0.8671
0.9332 0.9332 0.9741 0.9741 1.0663 1.0663 1.3613 1.3613
1.4408 1.4408 1.5047 1.5047 1.6671 1.6671 1.7042 1.7042
1.9236 1.9236 2.0415 2.0415 2.1341 2.1341 2.1988 2.1988
2.3661 2.3661 2.4743 2.4743 2.6623 2.6623 3.0644 3.0644
3.9540 3.9540 4.1384 4.1384 4.1982 4.1982 4.2234 4.2234
4.3084 4.3084 4.3464 4.3464 4.4711 4.4711 4.5738 4.5738
4.6431 4.6431 4.6834 4.6834 4.7170 4.7170 4.8401 4.8401
4.9360 4.9360 4.9737 4.9737 5.0744 5.0744 5.1016 5.1016
5.1815 5.1815 5.2345 5.2345 5.3055 5.3055 5.3643 5.3643
5.4607 5.4607 5.5833 5.5833 5.7160 5.7160 5.8730 5.8730
7.6828 7.6828 7.8030 7.8030 8.0933 8.0933 8.2668 8.2668
8.3782 8.3782 8.4547 8.4547 8.5447 8.5447 8.6596 8.6596
8.7818 8.7818 8.8916 8.8916 9.0279 9.0279 9.0853 9.0853
9.3447 9.3447 9.4343 9.4343 9.5726 9.5726 9.7272 9.7272
9.8540 9.8540 9.9246 9.9246 10.0309 10.0309 10.1956 10.1957
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2438 0.1470 ( 22635 PWs) bands (ev):
-8.2464 -8.2464 -8.2302 -8.2302 -8.0370 -8.0370 -8.0273 -8.0273
-6.0316 -6.0316 -5.9917 -5.9917 -5.9724 -5.9724 -5.9438 -5.9438
-5.9097 -5.9097 -5.8983 -5.8983 -5.8721 -5.8721 -5.8352 -5.8352
-5.3889 -5.3889 -5.3875 -5.3875 -5.3852 -5.3852 -5.3822 -5.3822
-5.3784 -5.3784 -5.3761 -5.3761 -5.3739 -5.3739 -5.3726 -5.3726
-5.3534 -5.3534 -5.3403 -5.3403 -5.3283 -5.3283 -5.3047 -5.3047
-5.2632 -5.2632 -5.2488 -5.2488 -5.2269 -5.2269 -5.2049 -5.2049
-3.5384 -3.5384 -3.5196 -3.5196 -3.3881 -3.3881 -3.3728 -3.3728
-3.2375 -3.2375 -3.2331 -3.2331 -3.2268 -3.2268 -3.2223 -3.2223
-3.2206 -3.2206 -3.2149 -3.2149 -3.2095 -3.2095 -3.2028 -3.2028
-3.1944 -3.1944 -3.1894 -3.1894 -3.1846 -3.1846 -3.1810 -3.1810
-3.1747 -3.1747 -3.1717 -3.1717 -3.1579 -3.1579 -3.1503 -3.1503
-3.1399 -3.1399 -3.1311 -3.1311 -3.1260 -3.1260 -3.1173 -3.1173
-3.0095 -3.0095 -2.9751 -2.9751 -2.8865 -2.8865 -2.8307 -2.8307
0.4850 0.4850 0.5671 0.5671 0.6214 0.6214 0.7441 0.7441
0.9762 0.9762 1.0324 1.0324 1.0967 1.0967 1.2133 1.2133
1.4899 1.4899 1.5801 1.5801 1.6913 1.6913 1.7933 1.7933
1.9482 1.9482 2.0051 2.0051 2.0592 2.0592 2.2446 2.2446
2.4035 2.4035 2.4591 2.4591 2.6572 2.6572 2.9012 2.9012
4.0277 4.0277 4.0954 4.0954 4.1389 4.1389 4.2636 4.2636
4.3164 4.3164 4.3806 4.3806 4.4611 4.4611 4.5585 4.5585
4.6081 4.6081 4.6393 4.6393 4.7252 4.7252 4.8292 4.8292
4.8773 4.8773 4.9548 4.9548 5.0821 5.0821 5.1361 5.1361
5.2127 5.2127 5.2958 5.2958 5.3273 5.3273 5.3948 5.3948
5.5254 5.5254 5.5906 5.5906 5.7273 5.7273 5.8843 5.8843
7.7541 7.7541 7.9168 7.9168 8.0031 8.0031 8.2077 8.2077
8.3176 8.3176 8.4221 8.4221 8.5332 8.5332 8.6402 8.6402
8.7497 8.7497 8.8830 8.8830 8.9616 8.9616 9.0571 9.0571
9.2984 9.2984 9.4253 9.4253 9.5230 9.5230 9.7065 9.7065
9.9127 9.9127 9.9622 9.9622 10.0872 10.0872 10.1669 10.1669
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000-0.0000 ( 22654 PWs) bands (ev):
-8.2635 -8.2635 -8.2479 -8.2479 -7.8533 -7.8533 -7.8490 -7.8490
-6.1291 -6.1291 -6.0875 -6.0875 -6.0385 -6.0385 -6.0013 -6.0013
-5.9826 -5.9826 -5.9762 -5.9762 -5.8310 -5.8310 -5.7843 -5.7843
-5.3897 -5.3897 -5.3888 -5.3888 -5.3857 -5.3857 -5.3829 -5.3829
-5.3796 -5.3796 -5.3783 -5.3783 -5.3713 -5.3713 -5.3688 -5.3688
-5.3636 -5.3636 -5.3604 -5.3604 -5.3428 -5.3428 -5.3316 -5.3316
-5.2993 -5.2993 -5.2748 -5.2748 -5.2359 -5.2359 -5.2081 -5.2081
-3.6556 -3.6556 -3.6379 -3.6379 -3.3362 -3.3362 -3.3304 -3.3304
-3.2428 -3.2428 -3.2395 -3.2395 -3.2346 -3.2346 -3.2255 -3.2255
-3.2237 -3.2237 -3.2161 -3.2161 -3.2101 -3.2101 -3.2099 -3.2099
-3.2015 -3.2015 -3.1911 -3.1911 -3.1852 -3.1852 -3.1839 -3.1839
-3.1774 -3.1774 -3.1744 -3.1744 -3.1684 -3.1684 -3.1588 -3.1588
-3.1526 -3.1526 -3.1382 -3.1382 -3.1330 -3.1330 -3.1222 -3.1222
-3.0544 -3.0544 -3.0316 -3.0316 -2.8615 -2.8615 -2.7642 -2.7642
0.2427 0.2427 0.3402 0.3402 0.7748 0.7748 0.7828 0.7828
0.8062 0.8062 0.9309 0.9309 1.0360 1.0360 1.2214 1.2214
1.5177 1.5177 1.6611 1.6611 1.7750 1.7750 1.9017 1.9017
2.0716 2.0716 2.1996 2.1996 2.3539 2.3539 2.4887 2.4887
2.5990 2.5990 2.6483 2.6483 3.3872 3.3872 3.5015 3.5015
3.5140 3.5140 3.6952 3.6952 3.9192 3.9192 4.1985 4.1985
4.2694 4.2694 4.3707 4.3707 4.4558 4.4558 4.4732 4.4732
4.6240 4.6240 4.6553 4.6553 4.8371 4.8371 4.9496 4.9496
4.9760 4.9760 5.0751 5.0751 5.1910 5.1910 5.3298 5.3298
5.4599 5.4599 5.4701 5.4701 5.5422 5.5422 5.5520 5.5520
5.6956 5.6956 5.7515 5.7515 5.9365 5.9365 6.0149 6.0149
7.3781 7.3781 7.6736 7.6736 7.7972 7.7972 7.9141 7.9141
7.9310 7.9310 7.9914 7.9914 8.0534 8.0534 8.2668 8.2668
8.4179 8.4179 8.6035 8.6035 8.7701 8.7701 8.7972 8.7972
9.1376 9.1376 9.4089 9.4089 9.4790 9.4790 9.6163 9.6163
9.9347 9.9347 10.1662 10.1663 10.3198 10.3200 10.3838 10.3853
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000 0.1470 ( 22650 PWs) bands (ev):
-8.2596 -8.2596 -8.2518 -8.2518 -7.8525 -7.8525 -7.8500 -7.8500
-6.1395 -6.1395 -6.1209 -6.1209 -6.0046 -6.0046 -5.9892 -5.9892
-5.9767 -5.9767 -5.9590 -5.9590 -5.8378 -5.8378 -5.7950 -5.7950
-5.3920 -5.3920 -5.3903 -5.3903 -5.3843 -5.3843 -5.3828 -5.3828
-5.3790 -5.3790 -5.3761 -5.3761 -5.3702 -5.3702 -5.3682 -5.3682
-5.3635 -5.3635 -5.3602 -5.3602 -5.3437 -5.3437 -5.3349 -5.3349
-5.3186 -5.3186 -5.2986 -5.2986 -5.2117 -5.2117 -5.1961 -5.1961
-3.6537 -3.6537 -3.6378 -3.6378 -3.3374 -3.3374 -3.3347 -3.3347
-3.2415 -3.2415 -3.2395 -3.2395 -3.2345 -3.2345 -3.2275 -3.2275
-3.2251 -3.2251 -3.2185 -3.2185 -3.2121 -3.2121 -3.2053 -3.2053
-3.2013 -3.2013 -3.1933 -3.1933 -3.1872 -3.1872 -3.1838 -3.1838
-3.1740 -3.1740 -3.1714 -3.1714 -3.1634 -3.1634 -3.1595 -3.1595
-3.1463 -3.1463 -3.1380 -3.1380 -3.1265 -3.1265 -3.1183 -3.1183
-3.0616 -3.0616 -3.0303 -3.0303 -2.8471 -2.8471 -2.7958 -2.7958
0.2940 0.2940 0.3399 0.3399 0.7068 0.7068 0.7799 0.7799
0.8435 0.8435 0.8927 0.8927 1.1394 1.1394 1.3196 1.3196
1.4171 1.4171 1.5439 1.5439 1.8213 1.8213 1.8735 1.8735
2.0585 2.0585 2.1663 2.1663 2.3013 2.3013 2.3897 2.3897
2.6961 2.6961 2.7345 2.7345 3.3716 3.3716 3.4269 3.4269
3.6052 3.6052 3.6478 3.6478 3.9856 3.9856 4.0744 4.0744
4.3285 4.3285 4.5213 4.5213 4.5388 4.5388 4.5711 4.5711
4.6138 4.6138 4.7331 4.7331 4.8818 4.8818 4.9662 4.9662
5.0672 5.0672 5.1453 5.1453 5.1708 5.1708 5.1935 5.1935
5.2811 5.2811 5.4249 5.4249 5.4653 5.4653 5.5767 5.5767
5.6394 5.6394 5.7390 5.7390 5.7621 5.7621 5.9583 5.9583
7.4265 7.4265 7.5942 7.5942 7.7779 7.7779 7.8412 7.8412
7.9034 7.9034 7.9849 7.9849 8.2568 8.2568 8.4311 8.4311
8.5510 8.5510 8.6197 8.6197 8.7593 8.7593 8.9144 8.9144
9.2742 9.2742 9.4827 9.4827 9.5209 9.5209 9.6126 9.6126
9.7819 9.7819 10.0093 10.0094 10.1020 10.1021 10.2372 10.2373
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2438-0.0000 ( 22662 PWs) bands (ev):
-8.1722 -8.1722 -8.1589 -8.1589 -7.9684 -7.9684 -7.9606 -7.9606
-6.0903 -6.0903 -6.0600 -6.0600 -6.0179 -6.0179 -6.0046 -6.0046
-5.9909 -5.9909 -5.9638 -5.9638 -5.8540 -5.8540 -5.8221 -5.8221
-5.3898 -5.3898 -5.3867 -5.3867 -5.3837 -5.3837 -5.3823 -5.3823
-5.3802 -5.3802 -5.3772 -5.3772 -5.3722 -5.3722 -5.3683 -5.3683
-5.3573 -5.3573 -5.3525 -5.3525 -5.3346 -5.3346 -5.3209 -5.3209
-5.3082 -5.3082 -5.2866 -5.2866 -5.2599 -5.2599 -5.2354 -5.2354
-3.5623 -3.5623 -3.5424 -3.5424 -3.3749 -3.3749 -3.3651 -3.3651
-3.2396 -3.2396 -3.2368 -3.2368 -3.2275 -3.2275 -3.2254 -3.2254
-3.2153 -3.2153 -3.2136 -3.2136 -3.2094 -3.2094 -3.2083 -3.2083
-3.1978 -3.1978 -3.1921 -3.1921 -3.1882 -3.1882 -3.1798 -3.1798
-3.1773 -3.1773 -3.1737 -3.1737 -3.1648 -3.1648 -3.1586 -3.1586
-3.1519 -3.1519 -3.1396 -3.1396 -3.1343 -3.1343 -3.1274 -3.1274
-3.0288 -3.0288 -3.0102 -3.0102 -2.8804 -2.8804 -2.8284 -2.8284
0.3645 0.3645 0.4623 0.4623 0.7101 0.7101 0.7554 0.7554
0.8383 0.8383 0.8704 0.8704 0.9468 0.9468 0.9858 0.9858
1.6655 1.6655 1.7227 1.7227 1.9063 1.9063 1.9867 1.9867
2.1396 2.1396 2.1604 2.1604 2.2931 2.2931 2.3926 2.3926
2.4238 2.4238 2.5623 2.5623 2.7520 2.7520 2.9765 2.9765
4.0249 4.0249 4.0770 4.0770 4.2407 4.2407 4.2625 4.2625
4.3647 4.3647 4.4283 4.4283 4.5322 4.5322 4.6068 4.6068
4.6481 4.6481 4.7147 4.7147 4.7966 4.7966 4.8970 4.8970
4.9936 4.9936 5.0900 5.0900 5.1134 5.1134 5.2978 5.2978
5.3386 5.3386 5.3911 5.3911 5.4767 5.4767 5.5493 5.5493
5.6179 5.6179 5.6886 5.6886 5.7952 5.7952 5.8893 5.8893
7.4207 7.4207 7.6009 7.6009 7.7944 7.7944 7.9722 7.9722
8.1398 8.1398 8.2779 8.2779 8.3809 8.3809 8.4676 8.4676
8.6417 8.6417 8.7483 8.7483 8.8613 8.8613 8.9819 8.9819
9.3066 9.3066 9.4258 9.4258 9.4741 9.4741 9.5922 9.5922
9.8030 9.8030 9.8781 9.8781 10.0441 10.0441 10.1855 10.1856
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2438 0.1470 ( 22654 PWs) bands (ev):
-8.1688 -8.1688 -8.1621 -8.1621 -7.9667 -7.9667 -7.9627 -7.9627
-6.0931 -6.0931 -6.0786 -6.0786 -6.0191 -6.0191 -6.0103 -6.0103
-5.9568 -5.9568 -5.9344 -5.9344 -5.8719 -5.8719 -5.8393 -5.8393
-5.3894 -5.3894 -5.3869 -5.3869 -5.3849 -5.3849 -5.3835 -5.3835
-5.3782 -5.3782 -5.3760 -5.3760 -5.3720 -5.3720 -5.3684 -5.3684
-5.3593 -5.3593 -5.3518 -5.3518 -5.3441 -5.3441 -5.3279 -5.3279
-5.3035 -5.3035 -5.2920 -5.2920 -5.2461 -5.2461 -5.2325 -5.2325
-3.5516 -3.5516 -3.5349 -3.5349 -3.3888 -3.3888 -3.3782 -3.3782
-3.2377 -3.2377 -3.2336 -3.2336 -3.2285 -3.2285 -3.2245 -3.2245
-3.2198 -3.2198 -3.2151 -3.2151 -3.2076 -3.2076 -3.2060 -3.2060
-3.1980 -3.1980 -3.1916 -3.1916 -3.1869 -3.1869 -3.1832 -3.1832
-3.1748 -3.1748 -3.1709 -3.1709 -3.1651 -3.1651 -3.1592 -3.1592
-3.1483 -3.1483 -3.1408 -3.1408 -3.1345 -3.1345 -3.1295 -3.1295
-3.0158 -3.0158 -2.9894 -2.9894 -2.8870 -2.8870 -2.8563 -2.8563
0.3954 0.3954 0.4449 0.4449 0.7017 0.7017 0.7586 0.7586
0.8163 0.8163 0.8784 0.8784 0.9564 0.9564 0.9936 0.9936
1.6607 1.6607 1.7071 1.7071 1.9238 1.9238 1.9907 1.9907
2.1377 2.1377 2.1946 2.1946 2.3173 2.3173 2.3858 2.3858
2.4616 2.4616 2.5345 2.5345 2.7894 2.7894 2.8950 2.8950
3.9121 3.9121 3.9483 3.9483 4.0494 4.0494 4.1974 4.1974
4.4288 4.4288 4.4623 4.4623 4.6036 4.6036 4.6548 4.6548
4.7587 4.7587 4.8272 4.8272 4.9183 4.9183 4.9809 4.9809
5.0235 5.0235 5.0972 5.0972 5.1352 5.1352 5.2175 5.2175
5.2673 5.2673 5.3919 5.3919 5.4928 5.4928 5.5924 5.5924
5.6131 5.6131 5.6660 5.6660 5.7854 5.7854 5.8329 5.8329
7.5342 7.5342 7.6920 7.6920 7.8083 7.8083 7.9368 7.9368
8.1061 8.1061 8.2209 8.2209 8.3416 8.3416 8.4325 8.4325
8.5727 8.5727 8.6789 8.6789 8.7735 8.7735 8.8642 8.8642
9.2548 9.2548 9.3864 9.3864 9.5417 9.5417 9.6389 9.6389
9.8662 9.8662 9.9515 9.9515 10.0778 10.0778 10.1977 10.1978
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 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
the Fermi energy is 6.9496 ev
! total energy = -1297.45978496 Ry
Harris-Foulkes estimate = -1297.45978496 Ry
estimated scf accuracy < 6.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -262.29290039 Ry
hartree contribution = 252.03323368 Ry
xc contribution = -384.46476571 Ry
ewald contribution = -902.73535255 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 21 iterations
Writing output data file Tl2TeS3.save
init_run : 17.35s CPU 12.24s WALL ( 1 calls)
electrons : 1004.79s CPU 732.94s WALL ( 1 calls)
Called by init_run:
wfcinit : 14.75s CPU 10.62s WALL ( 1 calls)
potinit : 0.38s CPU 0.24s WALL ( 1 calls)
Called by electrons:
c_bands : 750.19s CPU 598.42s WALL ( 22 calls)
sum_band : 227.92s CPU 118.50s WALL ( 22 calls)
v_of_rho : 0.79s CPU 0.41s WALL ( 22 calls)
v_h : 0.04s CPU 0.02s WALL ( 22 calls)
v_xc : 0.75s CPU 0.39s WALL ( 22 calls)
newd : 24.60s CPU 14.62s WALL ( 22 calls)
mix_rho : 1.14s CPU 0.61s WALL ( 22 calls)
Called by c_bands:
init_us_2 : 5.86s CPU 3.09s WALL ( 540 calls)
cegterg : 669.26s CPU 556.58s WALL ( 264 calls)
Called by sum_band:
sum_band:bec : 27.95s CPU 14.20s WALL ( 264 calls)
addusdens : 14.36s CPU 8.85s WALL ( 22 calls)
Called by *egterg:
h_psi : 416.26s CPU 307.02s WALL ( 895 calls)
s_psi : 73.40s CPU 73.31s WALL ( 895 calls)
g_psi : 1.01s CPU 1.08s WALL ( 619 calls)
cdiaghg : 83.28s CPU 84.53s WALL ( 871 calls)
cegterg:over : 32.10s CPU 32.07s WALL ( 619 calls)
cegterg:upda : 26.81s CPU 26.99s WALL ( 619 calls)
cegterg:last : 15.02s CPU 15.03s WALL ( 276 calls)
cdiaghg:chol : 5.48s CPU 5.71s WALL ( 871 calls)
cdiaghg:inve : 4.25s CPU 4.26s WALL ( 871 calls)
cdiaghg:para : 8.32s CPU 8.38s WALL ( 1742 calls)
Called by h_psi:
h_psi:vloc : 292.82s CPU 184.07s WALL ( 895 calls)
h_psi:vnl : 119.83s CPU 120.25s WALL ( 895 calls)
add_vuspsi : 61.90s CPU 62.20s WALL ( 895 calls)
General routines
calbec : 129.21s CPU 94.34s WALL ( 1159 calls)
fft : 3.28s CPU 1.67s WALL ( 676 calls)
ffts : 0.38s CPU 0.18s WALL ( 176 calls)
fftw : 375.31s CPU 221.26s WALL ( 730236 calls)
interpolate : 0.64s CPU 0.33s WALL ( 176 calls)
Parallel routines
fft_scatter : 121.62s CPU 86.66s WALL ( 731088 calls)
PWSCF : 17m13.83s CPU 12m46.23s WALL
This run was terminated on: 1:56:14 4Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=