Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:14: 4
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 35 30 8 1665 1305 197
Max 36 31 9 1674 1327 206
Sum 2585 2213 633 120279 94821 14535
bravais-lattice index = 14
lattice parameter (alat) = 12.9749 a.u.
unit-cell volume = 2325.5751 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 96.00
number of Kohn-Sham states= 116
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)= 12.974859 celldm(2)= 1.001311 celldm(3)= 1.271628
celldm(4)= -0.369585 celldm(5)= -0.008727 celldm(6)= -0.401948
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.402475 0.916863 0.000000 )
a(3) = ( -0.011097 -0.518133 1.161230 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.438969 0.205421 )
b(2) = ( 0.000000 1.090676 0.486652 )
b(3) = ( 0.000000 0.000000 0.861156 )
PseudoPot. # 1 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. # 2 for Se read from file:
/users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 38611c150961c07dbd63be353364166d
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 1211 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. # 3 for Si read from file:
/users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: b835890840a210e39275f4497a2439d5
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1141 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
Tl 13.00 204.38330 Tl( 1.00)
Se 6.00 78.96000 Se( 1.00)
Si 4.00 28.08550 Si( 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 and the name of the first element:
E 1
identity
-E -1
identity E
i 2
inversion
-i -2
inversion E
Cartesian axes
number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.2870521), wk = 0.0416667
k( 3) = ( 0.0000000 0.2726689 0.1216630), wk = 0.0416667
k( 4) = ( 0.0000000 0.2726689 0.4087150), wk = 0.0416667
k( 5) = ( 0.0000000 0.2726689 -0.1653891), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5453378 -0.2433260), wk = 0.0208333
k( 7) = ( 0.0000000 -0.5453378 0.0437261), wk = 0.0416667
k( 8) = ( 0.2500000 0.1097423 0.0513553), wk = 0.0416667
k( 9) = ( 0.2500000 0.1097423 0.3384074), wk = 0.0416667
k( 10) = ( 0.2500000 0.1097423 -0.2356968), wk = 0.0416667
k( 11) = ( 0.2500000 0.3824112 0.1730183), wk = 0.0416667
k( 12) = ( 0.2500000 0.3824112 0.4600703), wk = 0.0416667
k( 13) = ( 0.2500000 0.3824112 -0.1140338), wk = 0.0416667
k( 14) = ( 0.2500000 -0.4355955 -0.1919706), wk = 0.0416667
k( 15) = ( 0.2500000 -0.4355955 0.0950814), wk = 0.0416667
k( 16) = ( 0.2500000 -0.4355955 -0.4790227), wk = 0.0416667
k( 17) = ( 0.2500000 -0.1629266 -0.0703077), wk = 0.0416667
k( 18) = ( 0.2500000 -0.1629266 0.2167444), wk = 0.0416667
k( 19) = ( 0.2500000 -0.1629266 -0.3573597), wk = 0.0416667
k( 20) = ( -0.5000000 -0.2194847 -0.1027106), wk = 0.0208333
k( 21) = ( -0.5000000 -0.2194847 0.1843414), wk = 0.0416667
k( 22) = ( -0.5000000 0.0531843 0.0189524), wk = 0.0416667
k( 23) = ( -0.5000000 0.0531843 0.3060044), wk = 0.0416667
k( 24) = ( -0.5000000 0.0531843 -0.2680997), wk = 0.0416667
k( 25) = ( -0.5000000 -0.7648225 -0.3460366), wk = 0.0208333
k( 26) = ( -0.5000000 -0.7648225 -0.0589845), wk = 0.0416667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667
k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333
k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667
k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667
k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667
k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667
k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667
k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667
k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667
k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667
k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667
k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667
k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667
k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667
k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667
k( 20) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333
k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667
k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667
k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667
k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667
k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333
k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667
Dense grid: 120279 G-vectors FFT dimensions: ( 60, 64, 80)
Smooth grid: 94821 G-vectors FFT dimensions: ( 60, 60, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.61 Mb ( 342, 116)
NL pseudopotentials 0.75 Mb ( 171, 288)
Each V/rho on FFT grid 0.12 Mb ( 7680)
Each G-vector array 0.01 Mb ( 1672)
G-vector shells 0.01 Mb ( 1638)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.42 Mb ( 342, 464)
Each subspace H/S matrix 0.09 Mb ( 77, 77)
Each <psi_i|beta_j> matrix 1.02 Mb ( 288, 2, 116)
Arrays for rho mixing 0.94 Mb ( 7680, 8)
Initial potential from superposition of free atoms
starting charge 95.99052, renormalised to 96.00000
Starting wfc are 136 randomized atomic wfcs
total cpu time spent up to now is 8.0 secs
per-process dynamical memory: 60.4 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
total cpu time spent up to now is 22.9 secs
total energy = -612.05400966 Ry
Harris-Foulkes estimate = -612.94079345 Ry
estimated scf accuracy < 1.15672650 Ry
iteration # 2 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 4.3
total cpu time spent up to now is 41.9 secs
total energy = -611.83916105 Ry
Harris-Foulkes estimate = -613.35724023 Ry
estimated scf accuracy < 4.06323476 Ry
iteration # 3 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 3.8
total cpu time spent up to now is 59.2 secs
total energy = -612.13657190 Ry
Harris-Foulkes estimate = -612.88093594 Ry
estimated scf accuracy < 45.19635178 Ry
iteration # 4 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 2.9
total cpu time spent up to now is 73.9 secs
total energy = -612.51174349 Ry
Harris-Foulkes estimate = -612.73075156 Ry
estimated scf accuracy < 4.99686983 Ry
iteration # 5 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 5.0
total cpu time spent up to now is 93.3 secs
total energy = -607.49908988 Ry
Harris-Foulkes estimate = -613.68956704 Ry
estimated scf accuracy < 2653.98789466 Ry
iteration # 6 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.20E-03, avg # of iterations = 3.0
total cpu time spent up to now is 110.2 secs
total energy = -612.61249514 Ry
Harris-Foulkes estimate = -612.58448580 Ry
estimated scf accuracy < 0.15192798 Ry
iteration # 7 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-04, avg # of iterations = 2.0
total cpu time spent up to now is 123.2 secs
total energy = -612.61731546 Ry
Harris-Foulkes estimate = -612.63623487 Ry
estimated scf accuracy < 1.22413608 Ry
iteration # 8 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.58E-04, avg # of iterations = 2.0
total cpu time spent up to now is 135.7 secs
total energy = -612.63109766 Ry
Harris-Foulkes estimate = -612.63314001 Ry
estimated scf accuracy < 0.12616524 Ry
iteration # 9 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 1.1
total cpu time spent up to now is 146.9 secs
total energy = -612.62900605 Ry
Harris-Foulkes estimate = -612.63440404 Ry
estimated scf accuracy < 0.16248072 Ry
iteration # 10 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 2.0
total cpu time spent up to now is 159.3 secs
total energy = -612.62910293 Ry
Harris-Foulkes estimate = -612.63579157 Ry
estimated scf accuracy < 0.30092300 Ry
iteration # 11 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.31E-04, avg # of iterations = 2.0
total cpu time spent up to now is 171.5 secs
total energy = -612.63225087 Ry
Harris-Foulkes estimate = -612.63251815 Ry
estimated scf accuracy < 0.05168196 Ry
iteration # 12 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.38E-05, avg # of iterations = 2.0
total cpu time spent up to now is 183.6 secs
total energy = -612.63120565 Ry
Harris-Foulkes estimate = -612.63341194 Ry
estimated scf accuracy < 0.14237567 Ry
iteration # 13 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.38E-05, avg # of iterations = 2.0
total cpu time spent up to now is 195.5 secs
total energy = -612.63201891 Ry
Harris-Foulkes estimate = -612.63264021 Ry
estimated scf accuracy < 0.05206486 Ry
iteration # 14 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.38E-05, avg # of iterations = 1.0
total cpu time spent up to now is 206.1 secs
total energy = -612.61042507 Ry
Harris-Foulkes estimate = -612.63243935 Ry
estimated scf accuracy < 0.04308849 Ry
iteration # 15 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.49E-05, avg # of iterations = 5.0
negative rho (up, down): 2.257E-03 0.000E+00
total cpu time spent up to now is 232.6 secs
total energy = -589.40434894 Ry
Harris-Foulkes estimate = -617.77593480 Ry
estimated scf accuracy < 34076.93842754 Ry
iteration # 16 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.49E-05, avg # of iterations = 8.5
total cpu time spent up to now is 264.8 secs
total energy = -612.54828012 Ry
Harris-Foulkes estimate = -612.47262323 Ry
estimated scf accuracy < 0.04373748 Ry
iteration # 17 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.49E-05, avg # of iterations = 2.8
total cpu time spent up to now is 280.2 secs
total energy = -612.62192494 Ry
Harris-Foulkes estimate = -612.56253851 Ry
estimated scf accuracy < 0.04292087 Ry
iteration # 18 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.47E-05, avg # of iterations = 1.9
total cpu time spent up to now is 292.1 secs
total energy = -612.63128267 Ry
Harris-Foulkes estimate = -612.62298300 Ry
estimated scf accuracy < 0.04573274 Ry
iteration # 19 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.47E-05, avg # of iterations = 1.0
total cpu time spent up to now is 303.4 secs
total energy = -612.63220894 Ry
Harris-Foulkes estimate = -612.63159197 Ry
estimated scf accuracy < 0.03904646 Ry
iteration # 20 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 314.5 secs
total energy = -612.63218567 Ry
Harris-Foulkes estimate = -612.63240503 Ry
estimated scf accuracy < 0.04760540 Ry
iteration # 21 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 325.7 secs
total energy = -612.63227760 Ry
Harris-Foulkes estimate = -612.63235380 Ry
estimated scf accuracy < 0.03665338 Ry
iteration # 22 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-05, avg # of iterations = 1.3
total cpu time spent up to now is 337.4 secs
total energy = -612.63201282 Ry
Harris-Foulkes estimate = -612.63260374 Ry
estimated scf accuracy < 0.06277399 Ry
iteration # 23 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-05, avg # of iterations = 1.6
total cpu time spent up to now is 349.1 secs
total energy = -612.63224341 Ry
Harris-Foulkes estimate = -612.63237041 Ry
estimated scf accuracy < 0.03920727 Ry
iteration # 24 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.82E-05, avg # of iterations = 1.0
total cpu time spent up to now is 360.4 secs
total energy = -612.61591422 Ry
Harris-Foulkes estimate = -612.63234469 Ry
estimated scf accuracy < 0.03602901 Ry
iteration # 25 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.75E-05, avg # of iterations = 5.4
negative rho (up, down): 4.048E-05 0.000E+00
total cpu time spent up to now is 388.1 secs
total energy = -599.76383610 Ry
Harris-Foulkes estimate = -614.83385658 Ry
estimated scf accuracy < 12543.62259479 Ry
iteration # 26 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.75E-05, avg # of iterations = 6.3
total cpu time spent up to now is 417.0 secs
total energy = -612.59176214 Ry
Harris-Foulkes estimate = -612.50604167 Ry
estimated scf accuracy < 0.01984293 Ry
iteration # 27 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 2.8
total cpu time spent up to now is 432.6 secs
total energy = -612.62736260 Ry
Harris-Foulkes estimate = -612.59754552 Ry
estimated scf accuracy < 0.07818889 Ry
iteration # 28 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 2.0
total cpu time spent up to now is 446.0 secs
total energy = -612.62946781 Ry
Harris-Foulkes estimate = -612.63135615 Ry
estimated scf accuracy < 0.26056880 Ry
iteration # 29 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 2.0
total cpu time spent up to now is 458.9 secs
total energy = -612.63220330 Ry
Harris-Foulkes estimate = -612.63199415 Ry
estimated scf accuracy < 0.03091533 Ry
iteration # 30 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 469.9 secs
total energy = -612.63223037 Ry
Harris-Foulkes estimate = -612.63223858 Ry
estimated scf accuracy < 0.03002849 Ry
iteration # 31 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 480.9 secs
total energy = -612.63222009 Ry
Harris-Foulkes estimate = -612.63224824 Ry
estimated scf accuracy < 0.02866321 Ry
iteration # 32 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 491.9 secs
total energy = -612.63222133 Ry
Harris-Foulkes estimate = -612.63222924 Ry
estimated scf accuracy < 0.02761826 Ry
iteration # 33 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 502.9 secs
total energy = -612.63219565 Ry
Harris-Foulkes estimate = -612.63223516 Ry
estimated scf accuracy < 0.02769604 Ry
iteration # 34 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 1.0
total cpu time spent up to now is 514.1 secs
total energy = -612.62664007 Ry
Harris-Foulkes estimate = -612.63222192 Ry
estimated scf accuracy < 0.02650240 Ry
iteration # 35 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 3.2
total cpu time spent up to now is 531.6 secs
total energy = -612.55043476 Ry
Harris-Foulkes estimate = -612.69941355 Ry
estimated scf accuracy < 8.15053971 Ry
iteration # 36 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.07E-05, avg # of iterations = 3.0
total cpu time spent up to now is 549.0 secs
total energy = -612.63162206 Ry
Harris-Foulkes estimate = -612.63197099 Ry
estimated scf accuracy < 0.01535705 Ry
iteration # 37 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.60E-05, avg # of iterations = 1.0
total cpu time spent up to now is 560.0 secs
total energy = -612.63190085 Ry
Harris-Foulkes estimate = -612.63192279 Ry
estimated scf accuracy < 0.00162364 Ry
iteration # 38 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.69E-06, avg # of iterations = 2.0
total cpu time spent up to now is 571.7 secs
total energy = -612.63190890 Ry
Harris-Foulkes estimate = -612.63194492 Ry
estimated scf accuracy < 0.00159842 Ry
iteration # 39 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 2.0
total cpu time spent up to now is 584.1 secs
total energy = -612.63183211 Ry
Harris-Foulkes estimate = -612.63198585 Ry
estimated scf accuracy < 0.00434727 Ry
iteration # 40 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 2.0
total cpu time spent up to now is 597.8 secs
total energy = -612.63157473 Ry
Harris-Foulkes estimate = -612.63230673 Ry
estimated scf accuracy < 0.03152262 Ry
iteration # 41 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 2.0
total cpu time spent up to now is 611.2 secs
total energy = -612.63193113 Ry
Harris-Foulkes estimate = -612.63193234 Ry
estimated scf accuracy < 0.00009495 Ry
iteration # 42 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.89E-08, avg # of iterations = 1.0
total cpu time spent up to now is 622.4 secs
total energy = -612.63193198 Ry
Harris-Foulkes estimate = -612.63193285 Ry
estimated scf accuracy < 0.00003696 Ry
iteration # 43 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.85E-08, avg # of iterations = 1.1
total cpu time spent up to now is 633.6 secs
total energy = -612.63193209 Ry
Harris-Foulkes estimate = -612.63193308 Ry
estimated scf accuracy < 0.00002719 Ry
iteration # 44 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 646.2 secs
total energy = -612.63193063 Ry
Harris-Foulkes estimate = -612.63193394 Ry
estimated scf accuracy < 0.00009487 Ry
iteration # 45 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 659.5 secs
total energy = -612.63192923 Ry
Harris-Foulkes estimate = -612.63193646 Ry
estimated scf accuracy < 0.00028159 Ry
iteration # 46 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.83E-08, avg # of iterations = 2.0
total cpu time spent up to now is 672.6 secs
total energy = -612.63193260 Ry
Harris-Foulkes estimate = -612.63193282 Ry
estimated scf accuracy < 0.00000314 Ry
iteration # 47 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 685.7 secs
total energy = -612.63193258 Ry
Harris-Foulkes estimate = -612.63193288 Ry
estimated scf accuracy < 0.00000924 Ry
iteration # 48 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 698.7 secs
total energy = -612.63193270 Ry
Harris-Foulkes estimate = -612.63193278 Ry
estimated scf accuracy < 0.00000307 Ry
iteration # 49 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.19E-09, avg # of iterations = 2.0
total cpu time spent up to now is 710.9 secs
total energy = -612.63193272 Ry
Harris-Foulkes estimate = -612.63193274 Ry
estimated scf accuracy < 0.00000042 Ry
iteration # 50 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.39E-10, avg # of iterations = 2.0
total cpu time spent up to now is 724.6 secs
total energy = -612.63193268 Ry
Harris-Foulkes estimate = -612.63193279 Ry
estimated scf accuracy < 0.00000456 Ry
iteration # 51 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.39E-10, avg # of iterations = 2.0
total cpu time spent up to now is 737.8 secs
total energy = -612.63193272 Ry
Harris-Foulkes estimate = -612.63193274 Ry
estimated scf accuracy < 0.00000021 Ry
iteration # 52 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.20E-10, avg # of iterations = 2.0
total cpu time spent up to now is 750.8 secs
total energy = -612.63193270 Ry
Harris-Foulkes estimate = -612.63193278 Ry
estimated scf accuracy < 0.00000193 Ry
iteration # 53 ecut= 45.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.20E-10, avg # of iterations = 2.0
total cpu time spent up to now is 763.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11849 PWs) bands (ev):
-9.6643 -9.6643 -9.1314 -9.1314 -6.9579 -6.9579 -6.7648 -6.7648
-6.7024 -6.7024 -6.6465 -6.6465 -6.5747 -6.5747 -6.5016 -6.5016
-6.3357 -6.3357 -6.3312 -6.3312 -6.2840 -6.2840 -6.2687 -6.2687
-5.7331 -5.7331 -5.6424 -5.6424 -4.5943 -4.5943 -4.5343 -4.5343
-4.4327 -4.4327 -4.4186 -4.4186 -4.3446 -4.3446 -4.3414 -4.3414
-4.1709 -4.1709 -4.1607 -4.1607 -4.1101 -4.1101 -4.0873 -4.0873
-4.0539 -4.0539 -4.0028 -4.0028 -1.2303 -1.2303 -0.9426 -0.9426
-0.5714 -0.5714 0.4340 0.4340 0.4572 0.4572 0.8037 0.8037
1.1844 1.1844 1.8954 1.8954 2.0225 2.0225 2.2421 2.2421
2.3029 2.3029 2.8763 2.8763 3.2022 3.2022 3.5755 3.5755
3.6633 3.6633 3.9331 3.9331 3.9339 3.9339 4.6602 4.6602
4.9113 4.9113 5.7055 5.7055 5.7461 5.7461 6.1982 6.1982
6.4666 6.4666 6.9834 6.9834 7.4052 7.4052 7.6459 7.6459
8.0254 8.0254 8.3432 8.3432 9.2080 9.2080 9.2945 9.2945
9.9421 9.9421 9.9507 9.9507
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 0.0003 0.0003
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2871 ( 11866 PWs) bands (ev):
-9.6564 -9.6564 -9.1396 -9.1396 -6.9341 -6.9341 -6.8057 -6.8057
-6.6959 -6.6959 -6.6483 -6.6483 -6.5731 -6.5731 -6.5251 -6.5251
-6.3434 -6.3434 -6.3347 -6.3347 -6.2756 -6.2756 -6.2656 -6.2656
-5.7076 -5.7076 -5.6272 -5.6272 -4.5931 -4.5931 -4.5327 -4.5327
-4.4326 -4.4326 -4.4191 -4.4191 -4.3479 -4.3479 -4.3362 -4.3362
-4.1790 -4.1790 -4.1565 -4.1565 -4.1064 -4.1064 -4.0899 -4.0899
-4.0548 -4.0548 -4.0030 -4.0030 -1.2916 -1.2916 -0.8040 -0.8040
-0.5068 -0.5068 0.1652 0.1652 0.4770 0.4770 0.9605 0.9605
1.4481 1.4481 1.5182 1.5182 1.8152 1.8152 2.0912 2.0912
2.4526 2.4526 2.7702 2.7702 3.3699 3.3699 3.6751 3.6751
3.7867 3.7867 4.0623 4.0623 4.2110 4.2110 4.4284 4.4284
4.9628 4.9628 5.4800 5.4800 5.8192 5.8192 6.0938 6.0938
6.5037 6.5037 6.7016 6.7016 7.3801 7.3801 7.5948 7.5948
7.9703 7.9703 8.6455 8.6455 8.9537 8.9537 9.4241 9.4241
9.8477 9.8477 9.9909 9.9909
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3669 0.3669
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2727 0.1217 ( 11855 PWs) bands (ev):
-9.6123 -9.6123 -9.1923 -9.1923 -6.9206 -6.9206 -6.7637 -6.7637
-6.6860 -6.6860 -6.6425 -6.6425 -6.5835 -6.5835 -6.5404 -6.5404
-6.3314 -6.3314 -6.3235 -6.3235 -6.2838 -6.2838 -6.2649 -6.2649
-5.7075 -5.7075 -5.6460 -5.6460 -4.5943 -4.5943 -4.5385 -4.5385
-4.4379 -4.4379 -4.4182 -4.4182 -4.3520 -4.3520 -4.3412 -4.3412
-4.1798 -4.1798 -4.1609 -4.1609 -4.1132 -4.1132 -4.0924 -4.0924
-4.0610 -4.0610 -4.0285 -4.0285 -1.6621 -1.6621 -0.8333 -0.8333
-0.5097 -0.5097 0.3152 0.3152 0.5373 0.5373 0.9169 0.9169
1.4986 1.4986 1.6710 1.6710 1.8665 1.8665 2.2529 2.2529
2.8391 2.8391 3.0128 3.0128 3.3866 3.3866 3.6595 3.6595
3.8187 3.8187 3.9865 3.9865 4.3061 4.3061 4.5717 4.5717
5.0612 5.0612 5.5876 5.5876 5.7966 5.7966 6.0742 6.0742
6.1727 6.1727 6.4964 6.4964 7.0232 7.0232 7.2423 7.2423
7.8778 7.8778 8.4645 8.4645 8.6675 8.6675 9.2044 9.2044
9.5005 9.5005 9.7751 9.7751
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 0.7086 0.7086
0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2727 0.4087 ( 11840 PWs) bands (ev):
-9.6039 -9.6039 -9.2014 -9.2014 -6.8989 -6.8989 -6.7864 -6.7864
-6.6942 -6.6942 -6.6456 -6.6456 -6.5892 -6.5892 -6.5424 -6.5424
-6.3336 -6.3336 -6.3280 -6.3280 -6.2781 -6.2781 -6.2631 -6.2631
-5.6984 -5.6984 -5.6346 -5.6346 -4.5931 -4.5931 -4.5370 -4.5370
-4.4365 -4.4365 -4.4209 -4.4209 -4.3534 -4.3534 -4.3396 -4.3396
-4.1827 -4.1827 -4.1601 -4.1601 -4.1100 -4.1100 -4.0944 -4.0944
-4.0618 -4.0618 -4.0290 -4.0290 -1.6130 -1.6130 -0.8424 -0.8424
-0.5261 -0.5261 0.3151 0.3151 0.5202 0.5202 1.2215 1.2215
1.3299 1.3299 1.5668 1.5668 1.6819 1.6819 2.1470 2.1470
2.7752 2.7752 2.9585 2.9585 3.5422 3.5422 3.8259 3.8259
4.0383 4.0383 4.1758 4.1758 4.2583 4.2583 4.5156 4.5156
4.9784 4.9784 5.4429 5.4429 5.8167 5.8167 6.0592 6.0592
6.1642 6.1642 6.3700 6.3700 6.9069 6.9069 7.3339 7.3339
7.9788 7.9788 8.3436 8.3436 8.6517 8.6517 9.1177 9.1177
9.4908 9.4908 9.8159 9.8159
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 0.8805 0.8805
0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.2727-0.1654 ( 11849 PWs) bands (ev):
-9.6076 -9.6076 -9.1991 -9.1991 -6.9188 -6.9188 -6.7493 -6.7493
-6.6942 -6.6942 -6.6446 -6.6446 -6.5925 -6.5925 -6.5195 -6.5195
-6.3318 -6.3318 -6.3255 -6.3255 -6.2818 -6.2818 -6.2614 -6.2614
-5.7305 -5.7305 -5.6556 -5.6556 -4.5949 -4.5949 -4.5392 -4.5392
-4.4378 -4.4378 -4.4202 -4.4202 -4.3518 -4.3518 -4.3420 -4.3420
-4.1750 -4.1750 -4.1612 -4.1612 -4.1161 -4.1161 -4.0910 -4.0910
-4.0613 -4.0613 -4.0279 -4.0279 -1.4500 -1.4500 -1.1117 -1.1117
-0.5118 -0.5118 0.5549 0.5549 0.5983 0.5983 0.8752 0.8752
1.3009 1.3009 1.6401 1.6401 1.9953 1.9953 2.1841 2.1841
2.6219 2.6219 2.9735 2.9735 3.4624 3.4624 3.6864 3.6864
3.8958 3.8958 4.1257 4.1257 4.2026 4.2026 4.7782 4.7782
4.9901 4.9901 5.4529 5.4529 5.6115 5.6115 5.9807 5.9807
6.3805 6.3805 6.5307 6.5307 6.9441 6.9441 7.4855 7.4855
7.9078 7.9078 8.4779 8.4779 8.7436 8.7436 9.2795 9.2795
9.4606 9.4606 9.6487 9.6487
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 0.9996 0.9996
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.0000-0.5453-0.2433 ( 11876 PWs) bands (ev):
-9.5388 -9.5388 -9.2748 -9.2748 -6.8774 -6.8774 -6.7395 -6.7395
-6.6968 -6.6968 -6.6320 -6.6320 -6.5912 -6.5912 -6.5885 -6.5885
-6.3272 -6.3272 -6.3151 -6.3151 -6.2744 -6.2744 -6.2695 -6.2695
-5.6763 -5.6763 -5.6566 -5.6566 -4.5931 -4.5931 -4.5426 -4.5426
-4.4408 -4.4408 -4.4217 -4.4217 -4.3546 -4.3546 -4.3472 -4.3472
-4.1826 -4.1826 -4.1719 -4.1719 -4.1142 -4.1142 -4.0998 -4.0998
-4.0595 -4.0595 -4.0586 -4.0586 -1.9051 -1.9051 -0.9074 -0.9074
-0.4520 -0.4520 0.3134 0.3134 0.5118 0.5118 1.3765 1.3765
1.4980 1.4980 1.6204 1.6204 1.6492 1.6492 2.1984 2.1984
2.9774 2.9774 3.2486 3.2486 3.6248 3.6248 3.6388 3.6388
4.3302 4.3302 4.3580 4.3580 4.6290 4.6290 4.6436 4.6436
5.2983 5.2983 5.3172 5.3172 5.6375 5.6375 5.6745 5.6745
6.0651 6.0651 6.2481 6.2481 6.7200 6.7200 6.8339 6.8339
7.7421 7.7421 7.8925 7.8925 8.4594 8.4594 8.7663 8.7663
9.1163 9.1163 9.5016 9.5016
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
0.8267 0.8267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.0000-0.5453 0.0437 ( 11851 PWs) bands (ev):
-9.5327 -9.5327 -9.2832 -9.2832 -6.8824 -6.8824 -6.7379 -6.7379
-6.6735 -6.6735 -6.6386 -6.6386 -6.5955 -6.5955 -6.5690 -6.5690
-6.3233 -6.3233 -6.3165 -6.3165 -6.2725 -6.2725 -6.2678 -6.2678
-5.7037 -5.7037 -5.6805 -5.6805 -4.5952 -4.5952 -4.5447 -4.5447
-4.4411 -4.4411 -4.4226 -4.4226 -4.3533 -4.3533 -4.3475 -4.3475
-4.1782 -4.1782 -4.1686 -4.1686 -4.1211 -4.1211 -4.0975 -4.0975
-4.0603 -4.0603 -4.0563 -4.0563 -1.7226 -1.7226 -1.1635 -1.1635
-0.5087 -0.5087 0.5738 0.5738 0.7553 0.7553 1.0520 1.0520
1.4081 1.4081 1.5493 1.5493 1.8940 1.8940 2.2291 2.2291
2.6994 2.6994 3.0391 3.0391 3.7160 3.7160 3.8524 3.8524
4.0564 4.0564 4.5374 4.5374 4.6674 4.6674 4.9081 4.9081
5.2016 5.2016 5.3672 5.3672 5.4275 5.4275 5.6563 5.6563
6.0141 6.0141 6.3527 6.3527 6.4543 6.4543 7.2209 7.2209
7.6666 7.6666 8.1314 8.1314 8.4309 8.4309 8.6707 8.6707
9.0371 9.0371 9.8247 9.8247
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
0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1097 0.0514 ( 11835 PWs) bands (ev):
-9.6507 -9.6507 -9.1396 -9.1396 -6.9243 -6.9243 -6.7746 -6.7746
-6.7013 -6.7013 -6.6477 -6.6477 -6.5757 -6.5757 -6.5073 -6.5073
-6.3415 -6.3415 -6.3328 -6.3328 -6.2896 -6.2896 -6.2705 -6.2705
-5.7415 -5.7415 -5.6786 -5.6786 -4.5942 -4.5942 -4.5332 -4.5332
-4.4369 -4.4369 -4.4173 -4.4173 -4.3471 -4.3471 -4.3388 -4.3388
-4.1711 -4.1711 -4.1592 -4.1592 -4.1080 -4.1080 -4.0905 -4.0905
-4.0448 -4.0448 -4.0063 -4.0063 -1.3805 -1.3805 -0.7780 -0.7780
-0.4993 -0.4993 0.1165 0.1165 0.7299 0.7299 0.8990 0.8990
1.2672 1.2672 1.5955 1.5955 1.7720 1.7720 2.4834 2.4834
2.5945 2.5945 3.0143 3.0143 3.2618 3.2618 3.6303 3.6303
3.7023 3.7023 3.8792 3.8792 4.2066 4.2066 4.4727 4.4727
4.9575 4.9575 5.2841 5.2841 5.6385 5.6385 6.1504 6.1504
6.4026 6.4026 6.7449 6.7449 7.2066 7.2066 7.7443 7.7443
8.0852 8.0852 8.5674 8.5674 9.0004 9.0004 9.3556 9.3556
9.5390 9.5390 10.0683 10.0683
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 0.0089 0.0089
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1097 0.3384 ( 11853 PWs) bands (ev):
-9.6436 -9.6436 -9.1467 -9.1467 -6.9084 -6.9084 -6.7993 -6.7993
-6.6954 -6.6954 -6.6478 -6.6478 -6.5622 -6.5622 -6.5495 -6.5495
-6.3481 -6.3481 -6.3331 -6.3331 -6.2851 -6.2851 -6.2662 -6.2662
-5.7314 -5.7314 -5.6562 -5.6562 -4.5936 -4.5936 -4.5319 -4.5319
-4.4365 -4.4365 -4.4170 -4.4170 -4.3512 -4.3512 -4.3339 -4.3339
-4.1750 -4.1750 -4.1568 -4.1568 -4.1041 -4.1041 -4.0955 -4.0955
-4.0458 -4.0458 -4.0060 -4.0060 -1.3631 -1.3631 -0.7236 -0.7236
-0.4536 -0.4536 0.1510 0.1510 0.4448 0.4448 0.8983 0.8983
1.4257 1.4257 1.5864 1.5864 1.7217 1.7217 2.4551 2.4551
2.5704 2.5704 2.8932 2.8932 3.3727 3.3727 3.5615 3.5615
3.8202 3.8202 4.0682 4.0682 4.1637 4.1637 4.2632 4.2632
5.1121 5.1121 5.2331 5.2331 5.8465 5.8465 5.9880 5.9880
6.3894 6.3894 6.6900 6.6900 7.2688 7.2688 7.7046 7.7046
7.8524 7.8524 8.7022 8.7022 8.9960 8.9960 9.3060 9.3060
9.5660 9.5660 10.0563 10.0563
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 0.9993 0.9993
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.1097-0.2357 ( 11842 PWs) bands (ev):
-9.6441 -9.6441 -9.1472 -9.1472 -6.8968 -6.8968 -6.8075 -6.8075
-6.6974 -6.6974 -6.6478 -6.6478 -6.5768 -6.5768 -6.5193 -6.5193
-6.3458 -6.3458 -6.3364 -6.3364 -6.2848 -6.2848 -6.2668 -6.2668
-5.7449 -5.7449 -5.6636 -5.6636 -4.5930 -4.5930 -4.5324 -4.5324
-4.4359 -4.4359 -4.4189 -4.4189 -4.3497 -4.3497 -4.3382 -4.3382
-4.1775 -4.1775 -4.1537 -4.1537 -4.1047 -4.1047 -4.0908 -4.0908
-4.0456 -4.0456 -4.0070 -4.0070 -1.2869 -1.2869 -0.7385 -0.7385
-0.6289 -0.6289 0.1209 0.1209 0.7409 0.7409 1.0932 1.0932
1.1627 1.1627 1.6011 1.6011 1.6771 1.6771 2.3884 2.3884
2.6320 2.6320 2.7847 2.7847 3.2533 3.2533 3.5738 3.5738
3.8949 3.8949 4.0497 4.0497 4.0707 4.0707 4.4178 4.4178
5.0503 5.0503 5.3211 5.3211 5.8448 5.8448 6.0516 6.0516
6.5018 6.5018 6.7476 6.7476 7.2118 7.2118 7.4775 7.4775
8.1777 8.1777 8.6796 8.6796 8.8918 8.8918 9.1510 9.1510
9.7478 9.7478 9.9263 9.9263
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 0.9277 0.9277
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.3824 0.1730 ( 11858 PWs) bands (ev):
-9.5958 -9.5958 -9.2033 -9.2033 -6.8865 -6.8865 -6.7644 -6.7644
-6.6848 -6.6848 -6.6460 -6.6460 -6.5869 -6.5869 -6.5523 -6.5523
-6.3344 -6.3344 -6.3256 -6.3256 -6.2853 -6.2853 -6.2720 -6.2720
-5.7196 -5.7196 -5.6804 -5.6804 -4.5942 -4.5942 -4.5371 -4.5371
-4.4413 -4.4413 -4.4176 -4.4176 -4.3529 -4.3529 -4.3409 -4.3409
-4.1757 -4.1757 -4.1617 -4.1617 -4.1093 -4.1093 -4.0976 -4.0976
-4.0520 -4.0520 -4.0312 -4.0312 -1.7214 -1.7214 -0.8115 -0.8115
-0.4047 -0.4047 0.2066 0.2066 0.6063 0.6063 1.0752 1.0752
1.3632 1.3632 1.5333 1.5333 1.8352 1.8352 2.4208 2.4208
2.9143 2.9143 3.3018 3.3018 3.5074 3.5074 3.7364 3.7364
3.8701 3.8701 3.9922 3.9922 4.2952 4.2952 4.5171 4.5171
5.0225 5.0225 5.1777 5.1777 5.5110 5.5110 5.9099 5.9099
6.2023 6.2023 6.4110 6.4110 7.1301 7.1301 7.4527 7.4527
7.9246 7.9246 8.3947 8.3947 8.6059 8.6059 9.1214 9.1214
9.4765 9.4765 9.7805 9.7805
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
0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.3824 0.4601 ( 11873 PWs) bands (ev):
-9.5888 -9.5888 -9.2116 -9.2116 -6.8653 -6.8653 -6.7754 -6.7754
-6.6961 -6.6961 -6.6448 -6.6448 -6.5927 -6.5927 -6.5472 -6.5472
-6.3331 -6.3331 -6.3277 -6.3277 -6.2838 -6.2838 -6.2708 -6.2708
-5.7385 -5.7385 -5.6713 -5.6713 -4.5933 -4.5933 -4.5371 -4.5371
-4.4395 -4.4395 -4.4197 -4.4197 -4.3548 -4.3548 -4.3408 -4.3408
-4.1809 -4.1809 -4.1577 -4.1577 -4.1097 -4.1097 -4.0959 -4.0959
-4.0519 -4.0519 -4.0313 -4.0313 -1.5989 -1.5989 -0.8672 -0.8672
-0.5325 -0.5325 0.3498 0.3498 0.6795 0.6795 1.0896 1.0896
1.2309 1.2309 1.5735 1.5735 1.7793 1.7793 2.3292 2.3292
2.7869 2.7869 3.1401 3.1401 3.5833 3.5833 3.7767 3.7767
3.9393 3.9393 4.0431 4.0431 4.3591 4.3591 4.4916 4.4916
4.9994 4.9994 5.1752 5.1752 5.8618 5.8618 6.0277 6.0277
6.1767 6.1767 6.5369 6.5369 6.8819 6.8819 7.1772 7.1772
8.0864 8.0864 8.3361 8.3361 8.6264 8.6264 8.9328 8.9328
9.4281 9.4281 9.6122 9.6122
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 0.9867 0.9867
0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.3824-0.1140 ( 11840 PWs) bands (ev):
-9.5914 -9.5914 -9.2099 -9.2099 -6.8807 -6.8807 -6.7588 -6.7588
-6.6925 -6.6925 -6.6461 -6.6461 -6.5946 -6.5946 -6.5229 -6.5229
-6.3351 -6.3351 -6.3240 -6.3240 -6.2866 -6.2866 -6.2692 -6.2692
-5.7394 -5.7394 -5.7021 -5.7021 -4.5951 -4.5951 -4.5390 -4.5390
-4.4409 -4.4409 -4.4195 -4.4195 -4.3517 -4.3517 -4.3421 -4.3421
-4.1758 -4.1758 -4.1592 -4.1592 -4.1136 -4.1136 -4.0938 -4.0938
-4.0506 -4.0506 -4.0313 -4.0313 -1.5122 -1.5122 -1.1055 -1.1055
-0.4047 -0.4047 0.3147 0.3147 0.7364 0.7364 1.1776 1.1776
1.2335 1.2335 1.5783 1.5783 1.9306 1.9306 2.3812 2.3812
2.5295 2.5295 3.0558 3.0558 3.5637 3.5637 3.7318 3.7318
3.9124 3.9124 4.1063 4.1063 4.4023 4.4023 4.4966 4.4966
5.0301 5.0301 5.3056 5.3056 5.5445 5.5445 5.9312 5.9312
6.2164 6.2164 6.4372 6.4372 6.8978 6.8978 7.5564 7.5564
7.9959 7.9959 8.5402 8.5402 8.7193 8.7193 9.1274 9.1274
9.4372 9.4372 9.5691 9.5691
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
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.4356-0.1920 ( 11867 PWs) bands (ev):
-9.5437 -9.5437 -9.2626 -9.2626 -6.8551 -6.8551 -6.7489 -6.7489
-6.6915 -6.6915 -6.6413 -6.6413 -6.5959 -6.5959 -6.5882 -6.5882
-6.3277 -6.3277 -6.3145 -6.3145 -6.2743 -6.2743 -6.2625 -6.2625
-5.7071 -5.7071 -5.6900 -5.6900 -4.5936 -4.5936 -4.5424 -4.5424
-4.4414 -4.4414 -4.4212 -4.4212 -4.3550 -4.3550 -4.3476 -4.3476
-4.1855 -4.1855 -4.1708 -4.1708 -4.1122 -4.1122 -4.1011 -4.1011
-4.0587 -4.0587 -4.0513 -4.0513 -1.7377 -1.7377 -0.8413 -0.8413
-0.3823 -0.3823 0.0528 0.0528 0.5309 0.5309 1.0105 1.0105
1.5173 1.5173 1.6109 1.6109 1.8420 1.8420 2.1106 2.1106
2.9634 2.9634 3.2076 3.2076 3.6016 3.6016 4.0262 4.0262
4.2768 4.2768 4.4317 4.4317 4.5308 4.5308 4.8394 4.8394
5.0299 5.0299 5.2039 5.2039 5.3785 5.3785 5.9498 5.9498
6.1217 6.1217 6.3561 6.3561 6.8398 6.8398 7.1738 7.1738
7.8732 7.8732 8.1135 8.1135 8.3396 8.3396 8.7692 8.7692
9.1970 9.1970 9.3924 9.3924
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
0.0690 0.0690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.4356 0.0951 ( 11854 PWs) bands (ev):
-9.5385 -9.5385 -9.2697 -9.2697 -6.8606 -6.8606 -6.7477 -6.7477
-6.6743 -6.6743 -6.6394 -6.6394 -6.5978 -6.5978 -6.5748 -6.5748
-6.3224 -6.3224 -6.3160 -6.3160 -6.2730 -6.2730 -6.2612 -6.2612
-5.7314 -5.7314 -5.7143 -5.7143 -4.5952 -4.5952 -4.5447 -4.5447
-4.4422 -4.4422 -4.4221 -4.4221 -4.3530 -4.3530 -4.3477 -4.3477
-4.1820 -4.1820 -4.1701 -4.1701 -4.1197 -4.1197 -4.0983 -4.0983
-4.0582 -4.0582 -4.0491 -4.0491 -1.5230 -1.5230 -1.1064 -1.1064
-0.4311 -0.4311 0.1694 0.1694 0.7419 0.7419 0.8585 0.8585
1.4113 1.4113 1.6518 1.6518 1.9854 1.9854 2.2119 2.2119
2.7899 2.7899 2.9114 2.9114 3.7715 3.7715 3.8838 3.8838
4.1130 4.1130 4.3383 4.3383 4.5721 4.5721 5.0331 5.0331
5.1917 5.1917 5.3072 5.3072 5.5672 5.5672 5.8760 5.8760
6.0153 6.0153 6.2523 6.2523 6.8112 6.8112 7.3074 7.3074
7.8557 7.8557 8.2159 8.2159 8.4628 8.4628 8.6730 8.6730
9.2653 9.2653 9.5770 9.5770
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
0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.4356-0.4790 ( 11861 PWs) bands (ev):
-9.5374 -9.5374 -9.2702 -9.2702 -6.8656 -6.8656 -6.7423 -6.7423
-6.6788 -6.6788 -6.6440 -6.6440 -6.5974 -6.5974 -6.5804 -6.5804
-6.3253 -6.3253 -6.3163 -6.3163 -6.2707 -6.2707 -6.2623 -6.2623
-5.7308 -5.7308 -5.6917 -5.6917 -4.5948 -4.5948 -4.5437 -4.5437
-4.4420 -4.4420 -4.4233 -4.4233 -4.3543 -4.3543 -4.3456 -4.3456
-4.1807 -4.1807 -4.1707 -4.1707 -4.1178 -4.1178 -4.1005 -4.1005
-4.0590 -4.0590 -4.0496 -4.0496 -1.6022 -1.6022 -1.0512 -1.0512
-0.3847 -0.3847 0.0593 0.0593 0.7201 0.7201 1.1208 1.1208
1.4837 1.4837 1.6364 1.6364 1.7367 1.7367 2.1958 2.1958
2.6677 2.6677 3.0748 3.0748 3.7969 3.7969 3.9251 3.9251
4.0404 4.0404 4.4031 4.4031 4.5954 4.5954 4.9017 4.9017
5.1984 5.1984 5.3611 5.3611 5.6377 5.6377 5.7884 5.7884
5.9761 5.9761 6.3301 6.3301 6.7144 6.7144 7.2566 7.2566
7.6598 7.6598 8.1737 8.1737 8.5564 8.5564 8.9859 8.9859
9.2511 9.2511 9.7793 9.7793
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
0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1629-0.0703 ( 11866 PWs) bands (ev):
-9.6142 -9.6142 -9.1831 -9.1831 -6.8972 -6.8972 -6.7763 -6.7763
-6.6872 -6.6872 -6.6481 -6.6481 -6.5842 -6.5842 -6.5387 -6.5387
-6.3321 -6.3321 -6.3209 -6.3209 -6.2800 -6.2800 -6.2633 -6.2633
-5.7347 -5.7347 -5.6827 -5.6827 -4.5939 -4.5939 -4.5380 -4.5380
-4.4384 -4.4384 -4.4196 -4.4196 -4.3517 -4.3517 -4.3429 -4.3429
-4.1804 -4.1804 -4.1641 -4.1641 -4.1114 -4.1114 -4.0924 -4.0924
-4.0564 -4.0564 -4.0258 -4.0258 -1.4009 -1.4009 -0.8153 -0.8153
-0.4371 -0.4371 -0.0597 -0.0597 0.6681 0.6681 0.7762 0.7762
1.2093 1.2093 1.6608 1.6608 2.0023 2.0023 2.2902 2.2902
2.7275 2.7275 3.0298 3.0298 3.4083 3.4083 3.8371 3.8371
3.9137 3.9137 4.0406 4.0406 4.3885 4.3885 4.7128 4.7128
4.9200 4.9200 5.2648 5.2648 5.8178 5.8178 6.0765 6.0765
6.2100 6.2100 6.6271 6.6271 7.2595 7.2595 7.5606 7.5606
8.1997 8.1997 8.3642 8.3642 8.6650 8.6650 9.1178 9.1178
9.4698 9.4698 9.7584 9.7584
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 0.6734 0.6734
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1629 0.2167 ( 11864 PWs) bands (ev):
-9.6093 -9.6093 -9.1889 -9.1889 -6.9063 -6.9063 -6.7558 -6.7558
-6.6970 -6.6970 -6.6466 -6.6466 -6.5868 -6.5868 -6.5405 -6.5405
-6.3324 -6.3324 -6.3226 -6.3226 -6.2795 -6.2795 -6.2593 -6.2593
-5.7489 -5.7489 -5.6744 -5.6744 -4.5945 -4.5945 -4.5384 -4.5384
-4.4382 -4.4382 -4.4210 -4.4210 -4.3518 -4.3518 -4.3400 -4.3400
-4.1760 -4.1760 -4.1666 -4.1666 -4.1146 -4.1146 -4.0937 -4.0937
-4.0563 -4.0563 -4.0250 -4.0250 -1.2462 -1.2462 -0.9395 -0.9395
-0.5256 -0.5256 -0.0324 -0.0324 0.7166 0.7166 1.0207 1.0207
1.0883 1.0883 1.6002 1.6002 1.8966 1.8966 2.2999 2.2999
2.7009 2.7009 2.8580 2.8580 3.6203 3.6203 3.7332 3.7332
3.9429 3.9429 4.1060 4.1060 4.2250 4.2250 4.8049 4.8049
5.1810 5.1810 5.2824 5.2824 5.5306 5.5306 6.0814 6.0814
6.2184 6.2184 6.7210 6.7210 7.2356 7.2356 7.5951 7.5951
7.8189 7.8189 8.6552 8.6552 8.7366 8.7366 9.2819 9.2819
9.5144 9.5144 9.7454 9.7454
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 0.5895 0.5895
0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.1629-0.3574 ( 11853 PWs) bands (ev):
-9.6064 -9.6064 -9.1911 -9.1911 -6.8825 -6.8825 -6.7932 -6.7932
-6.6928 -6.6928 -6.6485 -6.6485 -6.5828 -6.5828 -6.5573 -6.5573
-6.3343 -6.3343 -6.3270 -6.3270 -6.2747 -6.2747 -6.2607 -6.2607
-5.7248 -5.7248 -5.6626 -5.6626 -4.5935 -4.5935 -4.5371 -4.5371
-4.4375 -4.4375 -4.4207 -4.4207 -4.3537 -4.3537 -4.3396 -4.3396
-4.1838 -4.1838 -4.1611 -4.1611 -4.1073 -4.1073 -4.0967 -4.0967
-4.0577 -4.0577 -4.0266 -4.0266 -1.3918 -1.3918 -0.7935 -0.7935
-0.3689 -0.3689 -0.1371 -0.1371 0.5226 0.5226 1.0605 1.0605
1.2042 1.2042 1.5565 1.5565 1.8121 1.8121 2.2689 2.2689
2.8458 2.8458 2.9709 2.9709 3.5648 3.5648 3.7561 3.7561
3.8727 3.8727 4.0871 4.0871 4.3269 4.3269 4.6777 4.6777
5.1071 5.1071 5.2620 5.2620 5.7537 5.7537 6.0206 6.0206
6.2534 6.2534 6.3974 6.3974 7.3906 7.3906 7.5911 7.5911
8.0135 8.0135 8.5669 8.5669 8.8010 8.8010 9.2219 9.2219
9.4685 9.4685 9.7074 9.7074
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 0.9921 0.9921
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000-0.2195-0.1027 ( 11868 PWs) bands (ev):
-9.6367 -9.6367 -9.1481 -9.1481 -6.8720 -6.8720 -6.8013 -6.8013
-6.7009 -6.7009 -6.6491 -6.6491 -6.5776 -6.5776 -6.5143 -6.5143
-6.3442 -6.3442 -6.3389 -6.3389 -6.2906 -6.2906 -6.2771 -6.2771
-5.7475 -5.7475 -5.7147 -5.7147 -4.5942 -4.5942 -4.5321 -4.5321
-4.4406 -4.4406 -4.4164 -4.4164 -4.3479 -4.3479 -4.3375 -4.3375
-4.1704 -4.1704 -4.1590 -4.1590 -4.1011 -4.1011 -4.0980 -4.0980
-4.0329 -4.0329 -4.0128 -4.0128 -1.4730 -1.4730 -0.6171 -0.6171
-0.4550 -0.4550 -0.1153 -0.1153 0.7307 0.7307 1.2565 1.2565
1.3863 1.3863 1.4891 1.4891 1.5267 1.5267 2.5756 2.5756
2.8033 2.8033 3.1948 3.1948 3.3456 3.3456 3.4633 3.4633
3.5507 3.5507 3.8181 3.8181 4.4015 4.4015 4.5199 4.5199
5.0807 5.0807 5.0891 5.0891 5.6113 5.6113 5.9401 5.9401
6.1733 6.1733 6.8212 6.8212 7.2227 7.2227 7.7672 7.7672
7.8946 7.8946 8.3334 8.3334 8.9185 8.9185 9.0474 9.0474
9.7700 9.7700 9.9659 9.9659
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
0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000-0.2195 0.1843 ( 11863 PWs) bands (ev):
-9.6309 -9.6309 -9.1546 -9.1546 -6.8607 -6.8607 -6.8087 -6.8087
-6.6962 -6.6962 -6.6488 -6.6488 -6.5733 -6.5733 -6.5363 -6.5363
-6.3498 -6.3498 -6.3357 -6.3357 -6.2870 -6.2870 -6.2767 -6.2767
-5.7732 -5.7732 -5.6876 -5.6876 -4.5934 -4.5934 -4.5318 -4.5318
-4.4393 -4.4393 -4.4173 -4.4173 -4.3525 -4.3525 -4.3362 -4.3362
-4.1744 -4.1744 -4.1536 -4.1536 -4.1024 -4.1024 -4.0952 -4.0952
-4.0354 -4.0354 -4.0116 -4.0116 -1.3479 -1.3479 -0.7315 -0.7315
-0.5396 -0.5396 0.1074 0.1074 0.7928 0.7928 0.9071 0.9071
1.3157 1.3157 1.5253 1.5253 1.8161 1.8161 2.4890 2.4890
2.6444 2.6444 2.8902 2.8902 3.4262 3.4262 3.6169 3.6169
3.7784 3.7784 4.0500 4.0500 4.1332 4.1332 4.2876 4.2876
5.0016 5.0016 5.0718 5.0718 5.7901 5.7901 6.0494 6.0494
6.4596 6.4596 6.7277 6.7277 7.2964 7.2964 7.4826 7.4826
8.3039 8.3039 8.4977 8.4977 8.7282 8.7282 9.0343 9.0343
9.6649 9.6649 10.0285 10.0285
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 0.9378 0.9378
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000 0.0532 0.0190 ( 11867 PWs) bands (ev):
-9.5981 -9.5981 -9.1938 -9.1938 -6.8485 -6.8485 -6.7905 -6.7905
-6.6911 -6.6911 -6.6480 -6.6480 -6.5880 -6.5880 -6.5496 -6.5496
-6.3345 -6.3345 -6.3238 -6.3238 -6.2835 -6.2835 -6.2685 -6.2685
-5.7488 -5.7488 -5.7142 -5.7142 -4.5937 -4.5937 -4.5366 -4.5366
-4.4417 -4.4417 -4.4189 -4.4189 -4.3527 -4.3527 -4.3424 -4.3424
-4.1773 -4.1773 -4.1637 -4.1637 -4.1067 -4.1067 -4.0984 -4.0984
-4.0472 -4.0472 -4.0292 -4.0292 -1.4914 -1.4914 -0.7519 -0.7519
-0.3468 -0.3468 -0.1607 -0.1607 0.6876 0.6876 1.0127 1.0127
1.2074 1.2074 1.5745 1.5745 1.8494 1.8494 2.3293 2.3293
2.8567 2.8567 3.2378 3.2378 3.4570 3.4570 3.7389 3.7389
3.8615 3.8615 4.1732 4.1732 4.4918 4.4918 4.6496 4.6496
4.9727 4.9727 5.1416 5.1416 5.6944 5.6944 5.9442 5.9442
6.1881 6.1881 6.5713 6.5713 7.0913 7.0913 7.6167 7.6167
8.0716 8.0716 8.2984 8.2984 8.6390 8.6390 9.0144 9.0144
9.5051 9.5051 9.6839 9.6839
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
0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000 0.0532 0.3060 ( 11849 PWs) bands (ev):
-9.5916 -9.5916 -9.2010 -9.2010 -6.8433 -6.8433 -6.7861 -6.7861
-6.6944 -6.6944 -6.6483 -6.6483 -6.5877 -6.5877 -6.5612 -6.5612
-6.3338 -6.3338 -6.3274 -6.3274 -6.2835 -6.2835 -6.2646 -6.2646
-5.7682 -5.7682 -5.6961 -5.6961 -4.5938 -4.5938 -4.5372 -4.5372
-4.4406 -4.4406 -4.4193 -4.4193 -4.3550 -4.3550 -4.3409 -4.3409
-4.1809 -4.1809 -4.1602 -4.1602 -4.1058 -4.1058 -4.0981 -4.0981
-4.0481 -4.0481 -4.0296 -4.0296 -1.3807 -1.3807 -0.8530 -0.8530
-0.3690 -0.3690 -0.0180 -0.0180 0.6647 0.6647 0.8934 0.8934
1.0885 1.0885 1.6144 1.6144 1.9100 1.9100 2.3635 2.3635
2.9331 2.9331 3.1287 3.1287 3.5765 3.5765 3.7137 3.7137
3.9291 3.9291 4.1037 4.1037 4.3489 4.3489 4.4578 4.4578
4.9114 4.9114 5.1681 5.1681 5.8045 5.8045 6.1524 6.1524
6.1714 6.1714 6.5051 6.5051 7.0890 7.0890 7.6617 7.6617
8.1858 8.1858 8.4624 8.4624 8.8566 8.8566 9.0678 9.0678
9.2932 9.2932 9.6897 9.6897
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 0.0077 0.0077
0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0532-0.2681 ( 11867 PWs) bands (ev):
-9.5935 -9.5935 -9.1993 -9.1993 -6.8555 -6.8555 -6.7773 -6.7773
-6.6965 -6.6965 -6.6481 -6.6481 -6.5902 -6.5902 -6.5436 -6.5436
-6.3357 -6.3357 -6.3211 -6.3211 -6.2857 -6.2857 -6.2656 -6.2656
-5.7611 -5.7611 -5.7152 -5.7152 -4.5947 -4.5947 -4.5382 -4.5382
-4.4419 -4.4419 -4.4198 -4.4198 -4.3523 -4.3523 -4.3398 -4.3398
-4.1765 -4.1765 -4.1645 -4.1645 -4.1095 -4.1095 -4.0989 -4.0989
-4.0455 -4.0455 -4.0290 -4.0290 -1.3441 -1.3441 -0.9439 -0.9439
-0.3472 -0.3472 -0.0939 -0.0939 0.7111 0.7111 1.0202 1.0202
1.3201 1.3201 1.4941 1.4941 1.8138 1.8138 2.4607 2.4607
2.6981 2.6981 2.9758 2.9758 3.5648 3.5648 3.7981 3.7981
3.9689 3.9689 4.1400 4.1400 4.3771 4.3771 4.6832 4.6832
4.9461 4.9461 5.1870 5.1870 5.5609 5.5609 5.8417 5.8417
6.3019 6.3019 6.4989 6.4989 7.3238 7.3238 7.6067 7.6067
8.1352 8.1352 8.4304 8.4304 8.7795 8.7795 9.0547 9.0547
9.4864 9.4864 9.7050 9.7050
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000-0.7648-0.3460 ( 11816 PWs) bands (ev):
-9.5479 -9.5479 -9.2511 -9.2511 -6.8239 -6.8239 -6.7660 -6.7660
-6.6891 -6.6891 -6.6465 -6.6465 -6.5973 -6.5973 -6.5936 -6.5936
-6.3275 -6.3275 -6.3144 -6.3144 -6.2717 -6.2717 -6.2558 -6.2558
-5.7423 -5.7423 -5.7201 -5.7201 -4.5941 -4.5941 -4.5422 -4.5422
-4.4420 -4.4420 -4.4208 -4.4208 -4.3548 -4.3548 -4.3487 -4.3487
-4.1832 -4.1832 -4.1765 -4.1765 -4.1060 -4.1060 -4.1059 -4.1059
-4.0526 -4.0526 -4.0490 -4.0490 -1.5044 -1.5044 -0.7596 -0.7596
-0.3843 -0.3843 -0.2413 -0.2413 0.5367 0.5367 0.7968 0.7968
1.5700 1.5700 1.7148 1.7148 1.8967 1.8967 2.0211 2.0211
2.9099 2.9099 3.1590 3.1590 3.5988 3.5988 3.9608 3.9608
4.4466 4.4466 4.5682 4.5682 4.6610 4.6610 4.7978 4.7978
4.8498 4.8498 5.0454 5.0454 5.4868 5.4868 5.8973 5.8973
6.2443 6.2443 6.3145 6.3145 7.2031 7.2031 7.6145 7.6145
7.7193 7.7193 8.2692 8.2692 8.4690 8.4690 8.7665 8.7665
9.2936 9.2936 9.6673 9.6673
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000-0.7648-0.0590 ( 11853 PWs) bands (ev):
-9.5424 -9.5424 -9.2575 -9.2575 -6.8319 -6.8319 -6.7649 -6.7649
-6.6785 -6.6785 -6.6477 -6.6477 -6.5985 -6.5985 -6.5862 -6.5862
-6.3235 -6.3235 -6.3161 -6.3161 -6.2699 -6.2699 -6.2561 -6.2561
-5.7596 -5.7596 -5.7228 -5.7228 -4.5948 -4.5948 -4.5437 -4.5437
-4.4432 -4.4432 -4.4230 -4.4230 -4.3541 -4.3541 -4.3457 -4.3457
-4.1823 -4.1823 -4.1754 -4.1754 -4.1132 -4.1132 -4.1041 -4.1041
-4.0525 -4.0525 -4.0467 -4.0467 -1.3393 -1.3393 -0.9767 -0.9767
-0.4320 -0.4320 -0.1749 -0.1749 0.6301 0.6301 0.9811 0.9811
1.3964 1.3964 1.6320 1.6320 1.8651 1.8651 2.2933 2.2933
2.7730 2.7730 2.9275 2.9275 3.6698 3.6698 3.9106 3.9106
4.0916 4.0916 4.4840 4.4840 4.6924 4.6924 4.8513 4.8513
4.9548 4.9548 5.4167 5.4167 5.6440 5.6440 5.8718 5.8718
6.0490 6.0490 6.4249 6.4249 7.1186 7.1186 7.4857 7.4857
7.8167 7.8167 8.3120 8.3120 8.6367 8.6367 8.9943 8.9943
9.1881 9.1881 9.6091 9.6091
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
0.9395 0.9395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 6.0863 ev
! total energy = -612.63193273 Ry
Harris-Foulkes estimate = -612.63193274 Ry
estimated scf accuracy < 1.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -154.88888342 Ry
hartree contribution = 132.64964435 Ry
xc contribution = -179.98196906 Ry
ewald contribution = -410.41034922 Ry
smearing contrib. (-TS) = -0.00037539 Ry
convergence has been achieved in 53 iterations
Writing output data file Tl2SiSe3.save
init_run : 5.31s CPU 5.48s WALL ( 1 calls)
electrons : 749.10s CPU 755.89s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.84s CPU 4.92s WALL ( 1 calls)
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 641.41s CPU 647.14s WALL ( 53 calls)
sum_band : 100.88s CPU 101.90s WALL ( 53 calls)
v_of_rho : 0.44s CPU 0.43s WALL ( 54 calls)
v_h : 0.04s CPU 0.04s WALL ( 54 calls)
v_xc : 0.40s CPU 0.39s WALL ( 54 calls)
newd : 5.69s CPU 5.71s WALL ( 54 calls)
mix_rho : 0.41s CPU 0.43s WALL ( 53 calls)
Called by c_bands:
init_us_2 : 1.29s CPU 1.28s WALL ( 2782 calls)
cegterg : 624.32s CPU 629.45s WALL ( 1378 calls)
Called by sum_band:
sum_band:bec : 11.02s CPU 11.00s WALL ( 1378 calls)
addusdens : 3.32s CPU 3.29s WALL ( 53 calls)
Called by *egterg:
h_psi : 393.72s CPU 398.49s WALL ( 4580 calls)
s_psi : 33.46s CPU 33.29s WALL ( 4580 calls)
g_psi : 0.51s CPU 0.47s WALL ( 3176 calls)
cdiaghg : 136.88s CPU 137.22s WALL ( 4554 calls)
cegterg:over : 25.15s CPU 25.09s WALL ( 3176 calls)
cegterg:upda : 13.63s CPU 13.63s WALL ( 3176 calls)
cegterg:last : 7.64s CPU 7.74s WALL ( 1442 calls)
cdiaghg:chol : 5.24s CPU 5.13s WALL ( 4554 calls)
cdiaghg:inve : 3.50s CPU 3.66s WALL ( 4554 calls)
cdiaghg:para : 9.22s CPU 9.28s WALL ( 9108 calls)
Called by h_psi:
h_psi:vloc : 339.74s CPU 344.41s WALL ( 4580 calls)
h_psi:vnl : 53.00s CPU 53.19s WALL ( 4580 calls)
add_vuspsi : 26.60s CPU 26.71s WALL ( 4580 calls)
General routines
calbec : 37.32s CPU 37.38s WALL ( 5958 calls)
fft : 1.21s CPU 1.21s WALL ( 1658 calls)
ffts : 0.18s CPU 0.18s WALL ( 428 calls)
fftw : 397.27s CPU 402.97s WALL ( 1860220 calls)
interpolate : 0.49s CPU 0.49s WALL ( 428 calls)
Parallel routines
fft_scatter : 286.92s CPU 290.16s WALL ( 1862306 calls)
PWSCF : 12m46.06s CPU 12m55.05s WALL
This run was terminated on: 9:26:59 1Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=