Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:39:42
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 70 70 20 2512 2512 396
Max 71 71 21 2517 2517 399
Sum 2549 2549 745 90537 90537 14321
bravais-lattice index = 14
lattice parameter (alat) = 9.9933 a.u.
unit-cell volume = 640.9822 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 38.00
number of Kohn-Sham states= 46
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 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)= 9.993310 celldm(2)= 1.000000 celldm(3)= 0.825228
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.627900
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.627900 0.778294 0.000000 )
a(3) = ( 0.000000 0.000000 0.825228 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.806765 -0.000000 )
b(2) = ( 0.000000 1.284862 -0.000000 )
b(3) = ( 0.000000 0.000000 1.211786 )
PseudoPot. # 1 for Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ga read from file:
/users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: a45069c11dc40ba088a6a50723da268c
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 1205 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
Li 3.00 6.94100 Li( 1.00)
Ga 13.00 69.72300 Ga( 1.00)
4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.4126142 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4126142 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [0,0,1]
-C2 -2
180 deg rotation - cart. axis [0,0,1] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [0,0,1]
-s_h -4
inv. 180 deg rotation - cart. axis [0,0,1] E
Cartesian axes
number of k points= 80 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 2) = ( 0.0000000 0.0000000 0.2019643), wk = 0.0092593
k( 3) = ( 0.0000000 0.0000000 0.4039285), wk = 0.0092593
k( 4) = ( 0.0000000 0.0000000 -0.6058928), wk = 0.0046296
k( 5) = ( 0.0000000 0.2141436 -0.0000000), wk = 0.0092593
k( 6) = ( 0.0000000 0.2141436 0.2019643), wk = 0.0185185
k( 7) = ( 0.0000000 0.2141436 0.4039285), wk = 0.0185185
k( 8) = ( 0.0000000 0.2141436 -0.6058928), wk = 0.0092593
k( 9) = ( 0.0000000 0.4282872 -0.0000000), wk = 0.0092593
k( 10) = ( 0.0000000 0.4282872 0.2019643), wk = 0.0185185
k( 11) = ( 0.0000000 0.4282872 0.4039285), wk = 0.0185185
k( 12) = ( 0.0000000 0.4282872 -0.6058928), wk = 0.0092593
k( 13) = ( 0.0000000 -0.6424308 0.0000000), wk = 0.0046296
k( 14) = ( 0.0000000 -0.6424308 0.2019643), wk = 0.0092593
k( 15) = ( 0.0000000 -0.6424308 0.4039285), wk = 0.0092593
k( 16) = ( 0.0000000 -0.6424308 -0.6058928), wk = 0.0046296
k( 17) = ( 0.1666667 0.1344608 -0.0000000), wk = 0.0092593
k( 18) = ( 0.1666667 0.1344608 0.2019643), wk = 0.0185185
k( 19) = ( 0.1666667 0.1344608 0.4039285), wk = 0.0185185
k( 20) = ( 0.1666667 0.1344608 -0.6058928), wk = 0.0092593
k( 21) = ( 0.1666667 0.3486044 -0.0000000), wk = 0.0092593
k( 22) = ( 0.1666667 0.3486044 0.2019643), wk = 0.0185185
k( 23) = ( 0.1666667 0.3486044 0.4039285), wk = 0.0185185
k( 24) = ( 0.1666667 0.3486044 -0.6058928), wk = 0.0092593
k( 25) = ( 0.1666667 0.5627480 -0.0000000), wk = 0.0092593
k( 26) = ( 0.1666667 0.5627480 0.2019643), wk = 0.0185185
k( 27) = ( 0.1666667 0.5627480 0.4039285), wk = 0.0185185
k( 28) = ( 0.1666667 0.5627480 -0.6058928), wk = 0.0092593
k( 29) = ( 0.1666667 -0.5079700 0.0000000), wk = 0.0092593
k( 30) = ( 0.1666667 -0.5079700 0.2019643), wk = 0.0185185
k( 31) = ( 0.1666667 -0.5079700 0.4039285), wk = 0.0185185
k( 32) = ( 0.1666667 -0.5079700 -0.6058928), wk = 0.0092593
k( 33) = ( 0.1666667 -0.2938264 0.0000000), wk = 0.0092593
k( 34) = ( 0.1666667 -0.2938264 0.2019643), wk = 0.0185185
k( 35) = ( 0.1666667 -0.2938264 0.4039285), wk = 0.0185185
k( 36) = ( 0.1666667 -0.2938264 -0.6058928), wk = 0.0092593
k( 37) = ( 0.1666667 -0.0796828 -0.0000000), wk = 0.0092593
k( 38) = ( 0.1666667 -0.0796828 0.2019643), wk = 0.0185185
k( 39) = ( 0.1666667 -0.0796828 0.4039285), wk = 0.0185185
k( 40) = ( 0.1666667 -0.0796828 -0.6058928), wk = 0.0092593
k( 41) = ( 0.3333333 0.2689216 -0.0000000), wk = 0.0092593
k( 42) = ( 0.3333333 0.2689216 0.2019643), wk = 0.0185185
k( 43) = ( 0.3333333 0.2689216 0.4039285), wk = 0.0185185
k( 44) = ( 0.3333333 0.2689216 -0.6058928), wk = 0.0092593
k( 45) = ( 0.3333333 0.4830652 -0.0000000), wk = 0.0092593
k( 46) = ( 0.3333333 0.4830652 0.2019643), wk = 0.0185185
k( 47) = ( 0.3333333 0.4830652 0.4039285), wk = 0.0185185
k( 48) = ( 0.3333333 0.4830652 -0.6058928), wk = 0.0092593
k( 49) = ( 0.3333333 0.6972088 -0.0000000), wk = 0.0092593
k( 50) = ( 0.3333333 0.6972088 0.2019643), wk = 0.0185185
k( 51) = ( 0.3333333 0.6972088 0.4039285), wk = 0.0185185
k( 52) = ( 0.3333333 0.6972088 -0.6058928), wk = 0.0092593
k( 53) = ( 0.3333333 -0.3735092 0.0000000), wk = 0.0092593
k( 54) = ( 0.3333333 -0.3735092 0.2019643), wk = 0.0185185
k( 55) = ( 0.3333333 -0.3735092 0.4039285), wk = 0.0185185
k( 56) = ( 0.3333333 -0.3735092 -0.6058928), wk = 0.0092593
k( 57) = ( 0.3333333 -0.1593656 -0.0000000), wk = 0.0092593
k( 58) = ( 0.3333333 -0.1593656 0.2019643), wk = 0.0185185
k( 59) = ( 0.3333333 -0.1593656 0.4039285), wk = 0.0185185
k( 60) = ( 0.3333333 -0.1593656 -0.6058928), wk = 0.0092593
k( 61) = ( 0.3333333 0.0547780 -0.0000000), wk = 0.0092593
k( 62) = ( 0.3333333 0.0547780 0.2019643), wk = 0.0185185
k( 63) = ( 0.3333333 0.0547780 0.4039285), wk = 0.0185185
k( 64) = ( 0.3333333 0.0547780 -0.6058928), wk = 0.0092593
k( 65) = ( -0.5000000 -0.4033824 0.0000000), wk = 0.0046296
k( 66) = ( -0.5000000 -0.4033824 0.2019643), wk = 0.0092593
k( 67) = ( -0.5000000 -0.4033824 0.4039285), wk = 0.0092593
k( 68) = ( -0.5000000 -0.4033824 -0.6058928), wk = 0.0046296
k( 69) = ( -0.5000000 -0.1892388 0.0000000), wk = 0.0092593
k( 70) = ( -0.5000000 -0.1892388 0.2019643), wk = 0.0185185
k( 71) = ( -0.5000000 -0.1892388 0.4039285), wk = 0.0185185
k( 72) = ( -0.5000000 -0.1892388 -0.6058928), wk = 0.0092593
k( 73) = ( -0.5000000 0.0249048 0.0000000), wk = 0.0092593
k( 74) = ( -0.5000000 0.0249048 0.2019643), wk = 0.0185185
k( 75) = ( -0.5000000 0.0249048 0.4039285), wk = 0.0185185
k( 76) = ( -0.5000000 0.0249048 -0.6058928), wk = 0.0092593
k( 77) = ( -0.5000000 -1.0458132 0.0000000), wk = 0.0046296
k( 78) = ( -0.5000000 -1.0458132 0.2019643), wk = 0.0092593
k( 79) = ( -0.5000000 -1.0458132 0.4039285), wk = 0.0092593
k( 80) = ( -0.5000000 -1.0458132 -0.6058928), wk = 0.0046296
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296
k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593
k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0185185
k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185
k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593
k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593
k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0185185
k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185
k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593
k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296
k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593
k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593
k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296
k( 17) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0092593
k( 18) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0185185
k( 19) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0185185
k( 20) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593
k( 21) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593
k( 22) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0185185
k( 23) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185
k( 24) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593
k( 25) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593
k( 26) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0185185
k( 27) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185
k( 28) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593
k( 29) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593
k( 30) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0185185
k( 31) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185
k( 32) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593
k( 33) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593
k( 34) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0185185
k( 35) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185
k( 36) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593
k( 37) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593
k( 38) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0185185
k( 39) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185
k( 40) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593
k( 41) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0092593
k( 42) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0185185
k( 43) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185
k( 44) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593
k( 45) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0092593
k( 46) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0185185
k( 47) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185
k( 48) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593
k( 49) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593
k( 50) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185
k( 51) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185
k( 52) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593
k( 53) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593
k( 54) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0185185
k( 55) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185
k( 56) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593
k( 57) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0092593
k( 58) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0185185
k( 59) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185
k( 60) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593
k( 61) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593
k( 62) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0185185
k( 63) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185
k( 64) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593
k( 65) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296
k( 66) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593
k( 67) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593
k( 68) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296
k( 69) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0092593
k( 70) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0185185
k( 71) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185
k( 72) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593
k( 73) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0092593
k( 74) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0185185
k( 75) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185
k( 76) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593
k( 77) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296
k( 78) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593
k( 79) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593
k( 80) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296
Dense grid: 90537 G-vectors FFT dimensions: ( 72, 72, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.46 Mb ( 658, 46)
NL pseudopotentials 0.62 Mb ( 329, 124)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2514)
G-vector shells 0.01 Mb ( 1292)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.85 Mb ( 658, 184)
Each subspace H/S matrix 0.03 Mb ( 46, 46)
Each <psi_i|beta_j> matrix 0.17 Mb ( 124, 2, 46)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 37.97614, renormalised to 38.00000
Starting wfc are 76 randomized atomic wfcs
total cpu time spent up to now is 8.9 secs
per-process dynamical memory: 65.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.3
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.18E-04, avg # of iterations = 4.1
total cpu time spent up to now is 39.3 secs
total energy = -401.57531957 Ry
Harris-Foulkes estimate = -401.61066052 Ry
estimated scf accuracy < 0.05004025 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.32E-04, avg # of iterations = 2.1
total cpu time spent up to now is 55.0 secs
total energy = -401.58726963 Ry
Harris-Foulkes estimate = -401.60594523 Ry
estimated scf accuracy < 0.03362706 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.85E-05, avg # of iterations = 2.1
total cpu time spent up to now is 70.6 secs
total energy = -401.59485503 Ry
Harris-Foulkes estimate = -401.59506638 Ry
estimated scf accuracy < 0.00063708 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.68E-06, avg # of iterations = 3.7
total cpu time spent up to now is 86.0 secs
total energy = -401.59495642 Ry
Harris-Foulkes estimate = -401.59502660 Ry
estimated scf accuracy < 0.00015300 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.03E-07, avg # of iterations = 2.0
total cpu time spent up to now is 99.5 secs
total energy = -401.59498795 Ry
Harris-Foulkes estimate = -401.59498812 Ry
estimated scf accuracy < 0.00000141 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.70E-09, avg # of iterations = 3.0
total cpu time spent up to now is 117.9 secs
total energy = -401.59498879 Ry
Harris-Foulkes estimate = -401.59498884 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.01E-10, avg # of iterations = 2.0
total cpu time spent up to now is 132.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 11287 PWs) bands (ev):
-41.2802 -41.2802 -41.2586 -41.2586 -41.0638 -41.0638 -41.0571 -41.0571
-9.7866 -9.7866 -9.7396 -9.7396 -9.7317 -9.7317 -9.7251 -9.7251
-9.3360 -9.3360 -9.3187 -9.3187 -9.2569 -9.2569 -9.2336 -9.2336
-9.1942 -9.1942 -9.1796 -9.1796 -3.2489 -3.2489 1.9622 1.9622
3.6376 3.6376 3.9764 3.9764 4.5586 4.5586 5.8977 5.8977
6.6574 6.6574 7.4136 7.4136 7.9191 7.9191
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2020 ( 11303 PWs) bands (ev):
-41.2787 -41.2787 -41.2599 -41.2599 -41.0635 -41.0635 -41.0577 -41.0577
-9.7877 -9.7877 -9.7486 -9.7486 -9.7291 -9.7291 -9.7191 -9.7191
-9.3298 -9.3298 -9.3213 -9.3213 -9.2519 -9.2519 -9.2418 -9.2418
-9.2055 -9.2055 -9.1630 -9.1630 -3.0517 -3.0517 1.2336 1.2336
3.6021 3.6021 4.0864 4.0864 4.7840 4.7840 6.0948 6.0948
7.3736 7.3736 7.4970 7.4970 7.7752 7.7752
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 0.9812 0.9812 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.4039 ( 11324 PWs) bands (ev):
-41.2744 -41.2744 -41.2636 -41.2636 -41.0625 -41.0625 -41.0592 -41.0592
-9.7846 -9.7846 -9.7596 -9.7596 -9.7270 -9.7270 -9.7175 -9.7175
-9.3261 -9.3261 -9.3193 -9.3193 -9.2602 -9.2602 -9.2386 -9.2386
-9.1992 -9.1992 -9.1576 -9.1576 -2.4607 -2.4607 -0.1852 -0.1852
3.9646 3.9646 4.3655 4.3655 5.4431 5.4431 6.6149 6.6149
6.6973 6.6973 6.8057 6.8057 8.0425 8.0425
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.6059 ( 11346 PWs) bands (ev):
-41.2688 -41.2688 -41.2688 -41.2688 -41.0610 -41.0610 -41.0610 -41.0610
-9.7730 -9.7730 -9.7730 -9.7730 -9.7226 -9.7226 -9.7226 -9.7226
-9.3231 -9.3231 -9.3231 -9.3231 -9.2501 -9.2501 -9.2501 -9.2501
-9.1740 -9.1740 -9.1740 -9.1740 -1.4876 -1.4876 -1.4876 -1.4876
4.4419 4.4419 4.4419 4.4419 6.2169 6.2169 6.2169 6.2169
6.4276 6.4276 6.4277 6.4277 8.1492 8.1492
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2141-0.0000 ( 11300 PWs) bands (ev):
-41.2798 -41.2798 -41.2587 -41.2587 -41.0635 -41.0635 -41.0577 -41.0577
-9.7863 -9.7863 -9.7385 -9.7385 -9.7316 -9.7316 -9.7256 -9.7256
-9.3354 -9.3354 -9.3193 -9.3193 -9.2563 -9.2563 -9.2326 -9.2326
-9.1939 -9.1939 -9.1801 -9.1801 -3.1399 -3.1399 1.7232 1.7232
3.4598 3.4598 3.8484 3.8484 4.3731 4.3731 5.4715 5.4715
6.6992 6.6992 8.5557 8.5557 9.2684 9.2684
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2141 0.2020 ( 11309 PWs) bands (ev):
-41.2782 -41.2782 -41.2600 -41.2600 -41.0632 -41.0632 -41.0582 -41.0582
-9.7875 -9.7875 -9.7481 -9.7481 -9.7289 -9.7289 -9.7189 -9.7189
-9.3296 -9.3296 -9.3214 -9.3214 -9.2510 -9.2510 -9.2415 -9.2415
-9.2049 -9.2049 -9.1633 -9.1633 -2.9410 -2.9410 1.2375 1.2375
3.1958 3.1958 3.8178 3.8178 4.5281 4.5281 5.6533 5.6533
7.3615 7.3615 8.3270 8.3271 8.5535 8.5535
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2141 0.4039 ( 11303 PWs) bands (ev):
-41.2741 -41.2741 -41.2635 -41.2635 -41.0624 -41.0624 -41.0595 -41.0595
-9.7845 -9.7845 -9.7594 -9.7594 -9.7265 -9.7265 -9.7168 -9.7168
-9.3261 -9.3261 -9.3191 -9.3191 -9.2590 -9.2590 -9.2389 -9.2389
-9.1985 -9.1985 -9.1578 -9.1578 -2.3452 -2.3452 -0.0705 -0.0705
3.3917 3.3917 4.2342 4.2342 4.6718 4.6718 5.6643 5.6643
6.6183 6.6183 7.4775 7.4775 8.3905 8.3905
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2141-0.6059 ( 11310 PWs) bands (ev):
-41.2686 -41.2686 -41.2686 -41.2686 -41.0611 -41.0611 -41.0611 -41.0611
-9.7731 -9.7731 -9.7729 -9.7729 -9.7220 -9.7220 -9.7218 -9.7218
-9.3231 -9.3231 -9.3227 -9.3227 -9.2497 -9.2497 -9.2496 -9.2496
-9.1740 -9.1740 -9.1737 -9.1737 -1.3666 -1.3666 -1.3664 -1.3664
4.0046 4.0046 4.0198 4.0198 5.1260 5.1260 5.1453 5.1453
6.6764 6.6764 6.6782 6.6782 8.3345 8.3365
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4283-0.0000 ( 11308 PWs) bands (ev):
-41.2788 -41.2788 -41.2590 -41.2590 -41.0626 -41.0626 -41.0592 -41.0592
-9.7856 -9.7856 -9.7363 -9.7363 -9.7313 -9.7313 -9.7265 -9.7265
-9.3342 -9.3342 -9.3204 -9.3204 -9.2550 -9.2550 -9.2306 -9.2306
-9.1934 -9.1934 -9.1812 -9.1812 -2.8842 -2.8842 1.1963 1.1963
2.6170 2.6170 3.9261 3.9261 4.4069 4.4069 5.9827 5.9827
6.8708 6.8708 8.0632 8.0632 9.5333 9.5333
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4283 0.2020 ( 11326 PWs) bands (ev):
-41.2774 -41.2774 -41.2602 -41.2602 -41.0625 -41.0625 -41.0596 -41.0596
-9.7870 -9.7870 -9.7471 -9.7471 -9.7286 -9.7286 -9.7183 -9.7183
-9.3294 -9.3294 -9.3215 -9.3215 -9.2494 -9.2494 -9.2408 -9.2408
-9.2038 -9.2038 -9.1641 -9.1641 -2.6808 -2.6808 1.0928 1.0928
2.5394 2.5394 3.4961 3.4961 4.0050 4.0050 5.8279 5.8279
7.1836 7.1836 8.4740 8.4740 8.7891 8.7891
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4283 0.4039 ( 11302 PWs) bands (ev):
-41.2734 -41.2734 -41.2635 -41.2635 -41.0621 -41.0621 -41.0605 -41.0605
-9.7844 -9.7844 -9.7592 -9.7592 -9.7256 -9.7256 -9.7155 -9.7155
-9.3263 -9.3263 -9.3186 -9.3186 -9.2566 -9.2566 -9.2396 -9.2396
-9.1971 -9.1971 -9.1582 -9.1582 -2.0724 -2.0724 0.1841 0.1841
2.5771 2.5771 3.5256 3.5256 4.0388 4.0388 4.5696 4.5696
7.1149 7.1149 7.4355 7.4355 8.9666 8.9666
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4283-0.6059 ( 11322 PWs) bands (ev):
-41.2683 -41.2683 -41.2683 -41.2683 -41.0614 -41.0614 -41.0614 -41.0614
-9.7732 -9.7732 -9.7730 -9.7730 -9.7205 -9.7205 -9.7204 -9.7204
-9.3228 -9.3228 -9.3223 -9.3223 -9.2488 -9.2488 -9.2487 -9.2487
-9.1737 -9.1737 -9.1733 -9.1733 -1.0793 -1.0793 -1.0790 -1.0790
3.2871 3.2871 3.3028 3.3028 3.9706 3.9706 3.9873 3.9873
6.9334 6.9334 6.9341 6.9341 9.4611 9.4630
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6424 0.0000 ( 11320 PWs) bands (ev):
-41.2784 -41.2784 -41.2592 -41.2592 -41.0611 -41.0611 -41.0610 -41.0610
-9.7853 -9.7853 -9.7351 -9.7351 -9.7313 -9.7313 -9.7270 -9.7270
-9.3337 -9.3337 -9.3210 -9.3210 -9.2543 -9.2543 -9.2296 -9.2296
-9.1932 -9.1932 -9.1817 -9.1817 -2.7288 -2.7288 0.8743 0.8743
2.3611 2.3611 3.6776 3.6776 4.8422 4.8422 6.4304 6.4304
7.1561 7.1561 7.2869 7.2869 8.8870 8.8870
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 0.4190 0.4190 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6424 0.2020 ( 11326 PWs) bands (ev):
-41.2769 -41.2769 -41.2603 -41.2603 -41.0612 -41.0612 -41.0611 -41.0611
-9.7867 -9.7867 -9.7467 -9.7467 -9.7285 -9.7285 -9.7180 -9.7180
-9.3293 -9.3293 -9.3214 -9.3214 -9.2487 -9.2487 -9.2403 -9.2403
-9.2033 -9.2033 -9.1645 -9.1645 -2.5221 -2.5221 0.8949 0.8949
2.3050 2.3050 3.5945 3.5945 3.7359 3.7359 5.5123 5.5123
7.9382 7.9382 8.5057 8.5057 8.9037 8.9037
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6424 0.4039 ( 11334 PWs) bands (ev):
-41.2731 -41.2731 -41.2635 -41.2635 -41.0615 -41.0615 -41.0614 -41.0614
-9.7843 -9.7843 -9.7591 -9.7591 -9.7252 -9.7252 -9.7148 -9.7148
-9.3264 -9.3264 -9.3183 -9.3183 -9.2554 -9.2554 -9.2400 -9.2400
-9.1964 -9.1964 -9.1584 -9.1584 -1.9046 -1.9046 0.3178 0.3178
2.1865 2.1865 3.3231 3.3231 3.7892 3.7892 4.0478 4.0478
7.3056 7.3056 7.4211 7.4211 10.2793 10.2794
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.6424-0.6059 ( 11328 PWs) bands (ev):
-41.2681 -41.2681 -41.2681 -41.2681 -41.0616 -41.0616 -41.0616 -41.0616
-9.7731 -9.7731 -9.7731 -9.7731 -9.7197 -9.7197 -9.7197 -9.7197
-9.3224 -9.3224 -9.3224 -9.3224 -9.2483 -9.2483 -9.2483 -9.2483
-9.1733 -9.1733 -9.1733 -9.1733 -0.9014 -0.9014 -0.9014 -0.9014
2.8690 2.8690 2.8690 2.8690 3.6609 3.6609 3.6609 3.6609
6.9434 6.9434 6.9434 6.9434 11.2004 11.2005
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1345-0.0000 ( 11300 PWs) bands (ev):
-41.2798 -41.2798 -41.2587 -41.2587 -41.0635 -41.0635 -41.0577 -41.0577
-9.7863 -9.7863 -9.7385 -9.7385 -9.7316 -9.7316 -9.7256 -9.7256
-9.3354 -9.3354 -9.3193 -9.3193 -9.2563 -9.2563 -9.2326 -9.2326
-9.1939 -9.1939 -9.1801 -9.1801 -3.1399 -3.1399 1.7232 1.7232
3.4598 3.4598 3.8484 3.8484 4.3731 4.3731 5.4715 5.4715
6.6992 6.6992 8.5557 8.5557 9.2684 9.2684
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1345 0.2020 ( 11309 PWs) bands (ev):
-41.2782 -41.2782 -41.2600 -41.2600 -41.0632 -41.0632 -41.0582 -41.0582
-9.7875 -9.7875 -9.7481 -9.7481 -9.7289 -9.7289 -9.7189 -9.7189
-9.3296 -9.3296 -9.3214 -9.3214 -9.2510 -9.2510 -9.2415 -9.2415
-9.2049 -9.2049 -9.1633 -9.1633 -2.9410 -2.9410 1.2375 1.2375
3.1958 3.1958 3.8178 3.8178 4.5281 4.5281 5.6533 5.6533
7.3615 7.3615 8.3271 8.3271 8.5535 8.5535
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1345 0.4039 ( 11303 PWs) bands (ev):
-41.2741 -41.2741 -41.2635 -41.2635 -41.0624 -41.0624 -41.0595 -41.0595
-9.7845 -9.7845 -9.7594 -9.7594 -9.7265 -9.7265 -9.7168 -9.7168
-9.3261 -9.3261 -9.3191 -9.3191 -9.2590 -9.2590 -9.2389 -9.2389
-9.1985 -9.1985 -9.1578 -9.1578 -2.3452 -2.3452 -0.0705 -0.0705
3.3917 3.3917 4.2342 4.2342 4.6718 4.6718 5.6643 5.6643
6.6183 6.6183 7.4775 7.4775 8.3905 8.3905
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.1345-0.6059 ( 11310 PWs) bands (ev):
-41.2686 -41.2686 -41.2686 -41.2686 -41.0611 -41.0611 -41.0611 -41.0611
-9.7731 -9.7731 -9.7729 -9.7729 -9.7220 -9.7220 -9.7218 -9.7218
-9.3231 -9.3231 -9.3227 -9.3227 -9.2497 -9.2497 -9.2496 -9.2496
-9.1740 -9.1740 -9.1737 -9.1737 -1.3666 -1.3666 -1.3664 -1.3664
4.0046 4.0046 4.0198 4.0198 5.1260 5.1260 5.1453 5.1453
6.6764 6.6764 6.6782 6.6782 8.3346 8.3361
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3486-0.0000 ( 11314 PWs) bands (ev):
-41.2791 -41.2791 -41.2587 -41.2587 -41.0625 -41.0625 -41.0592 -41.0592
-9.7859 -9.7859 -9.7366 -9.7366 -9.7313 -9.7313 -9.7264 -9.7264
-9.3347 -9.3347 -9.3203 -9.3203 -9.2551 -9.2551 -9.2306 -9.2306
-9.1938 -9.1938 -9.1805 -9.1805 -2.9384 -2.9384 1.6975 1.6975
2.2986 2.2986 4.2690 4.2690 4.6419 4.6419 4.8012 4.8012
6.5889 6.5889 8.7863 8.7863 9.2941 9.2941
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 0.9364 0.9364
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3486 0.2020 ( 11301 PWs) bands (ev):
-41.2776 -41.2776 -41.2599 -41.2599 -41.0624 -41.0624 -41.0596 -41.0596
-9.7872 -9.7872 -9.7472 -9.7472 -9.7286 -9.7286 -9.7186 -9.7186
-9.3295 -9.3295 -9.3216 -9.3216 -9.2494 -9.2494 -9.2410 -9.2410
-9.2038 -9.2038 -9.1638 -9.1638 -2.7353 -2.7353 1.3725 1.3725
2.4682 2.4682 3.3707 3.3707 4.7530 4.7530 4.8737 4.8737
7.1187 7.1187 8.3337 8.3337 8.7020 8.7020
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 0.9980 0.9980 0.0665 0.0665
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3486 0.4039 ( 11303 PWs) bands (ev):
-41.2736 -41.2736 -41.2634 -41.2634 -41.0621 -41.0621 -41.0605 -41.0605
-9.7844 -9.7844 -9.7591 -9.7591 -9.7258 -9.7258 -9.7159 -9.7159
-9.3263 -9.3263 -9.3187 -9.3187 -9.2570 -9.2570 -9.2392 -9.2392
-9.1970 -9.1970 -9.1579 -9.1579 -2.1271 -2.1271 0.1768 0.1768
2.9634 2.9634 3.2989 3.2989 4.4806 4.4806 4.5885 4.5885
6.6072 6.6072 7.3585 7.3585 8.9514 8.9514
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.3486-0.6059 ( 11344 PWs) bands (ev):
-41.2683 -41.2683 -41.2683 -41.2683 -41.0614 -41.0614 -41.0614 -41.0614
-9.7731 -9.7731 -9.7728 -9.7728 -9.7208 -9.7208 -9.7208 -9.7208
-9.3234 -9.3234 -9.3219 -9.3219 -9.2490 -9.2490 -9.2485 -9.2485
-9.1737 -9.1737 -9.1729 -9.1729 -1.1294 -1.1294 -1.1292 -1.1292
3.6523 3.6523 3.6962 3.6962 3.9216 3.9216 3.9659 3.9659
6.8368 6.8368 6.8397 6.8397 8.5633 8.5641
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.5627-0.0000 ( 11332 PWs) bands (ev):
-41.2784 -41.2784 -41.2592 -41.2592 -41.0611 -41.0611 -41.0610 -41.0610
-9.7853 -9.7853 -9.7352 -9.7352 -9.7312 -9.7312 -9.7270 -9.7270
-9.3337 -9.3337 -9.3209 -9.3209 -9.2543 -9.2543 -9.2296 -9.2296
-9.1933 -9.1933 -9.1816 -9.1816 -2.7301 -2.7301 1.0214 1.0214
1.8923 1.8923 4.5145 4.5145 4.8290 4.8290 5.9777 5.9777
6.5403 6.5403 7.6159 7.6159 8.5377 8.5377
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 0.6557 0.6557 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.5627 0.2020 ( 11317 PWs) bands (ev):
-41.2769 -41.2769 -41.2603 -41.2603 -41.0612 -41.0612 -41.0611 -41.0611
-9.7867 -9.7867 -9.7467 -9.7467 -9.7285 -9.7285 -9.7180 -9.7180
-9.3293 -9.3293 -9.3214 -9.3214 -9.2487 -9.2487 -9.2404 -9.2404
-9.2033 -9.2033 -9.1645 -9.1645 -2.5234 -2.5234 0.9969 0.9969
2.0085 2.0085 3.3823 3.3823 4.5429 4.5429 5.3678 5.3678
7.2360 7.2360 8.0073 8.0073 8.6057 8.6057
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.5627 0.4039 ( 11309 PWs) bands (ev):
-41.2731 -41.2731 -41.2635 -41.2635 -41.0615 -41.0615 -41.0614 -41.0614
-9.7843 -9.7843 -9.7591 -9.7591 -9.7252 -9.7252 -9.7148 -9.7148
-9.3264 -9.3264 -9.3183 -9.3183 -9.2554 -9.2554 -9.2400 -9.2400
-9.1963 -9.1963 -9.1584 -9.1584 -1.9058 -1.9058 0.3254 0.3254
2.3191 2.3191 2.8557 2.8557 4.0590 4.0590 4.1866 4.1866
7.0163 7.0163 7.9477 7.9477 9.2172 9.2172
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667 0.5627-0.6059 ( 11336 PWs) bands (ev):
-41.2681 -41.2681 -41.2681 -41.2681 -41.0616 -41.0616 -41.0616 -41.0616
-9.7731 -9.7731 -9.7731 -9.7731 -9.7199 -9.7199 -9.7196 -9.7196
-9.3234 -9.3234 -9.3213 -9.3213 -9.2487 -9.2487 -9.2479 -9.2479
-9.1738 -9.1738 -9.1728 -9.1728 -0.9023 -0.9023 -0.9023 -0.9023
3.0276 3.0276 3.0278 3.0278 3.4143 3.4143 3.4152 3.4152
7.3917 7.3917 7.3936 7.3936 9.5833 9.5864
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5080 0.0000 ( 11336 PWs) bands (ev):
-41.2782 -41.2782 -41.2596 -41.2596 -41.0626 -41.0626 -41.0592 -41.0592
-9.7851 -9.7851 -9.7356 -9.7356 -9.7314 -9.7314 -9.7268 -9.7268
-9.3334 -9.3334 -9.3206 -9.3206 -9.2546 -9.2546 -9.2306 -9.2306
-9.1929 -9.1929 -9.1823 -9.1823 -2.7649 -2.7649 0.6855 0.6855
2.1969 2.1969 4.7186 4.7186 4.7922 4.7922 6.3623 6.3623
7.4113 7.4113 7.4471 7.4471 8.6577 8.6577
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 0.9998 0.9998 0.9661 0.9661 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5080 0.2020 ( 11320 PWs) bands (ev):
-41.2768 -41.2768 -41.2607 -41.2607 -41.0625 -41.0625 -41.0596 -41.0596
-9.7865 -9.7865 -9.7470 -9.7470 -9.7287 -9.7287 -9.7179 -9.7179
-9.3291 -9.3291 -9.3212 -9.3212 -9.2493 -9.2493 -9.2405 -9.2405
-9.2040 -9.2040 -9.1647 -9.1647 -2.5606 -2.5606 0.6847 0.6847
2.3302 2.3302 3.2983 3.2983 4.7122 4.7122 5.7791 5.7791
7.5531 7.5531 8.3598 8.3598 9.1205 9.1205
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 0.9999 0.9999 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5080 0.4039 ( 11323 PWs) bands (ev):
-41.2731 -41.2731 -41.2638 -41.2638 -41.0622 -41.0622 -41.0605 -41.0605
-9.7842 -9.7842 -9.7594 -9.7594 -9.7253 -9.7253 -9.7148 -9.7148
-9.3262 -9.3262 -9.3183 -9.3183 -9.2557 -9.2557 -9.2404 -9.2404
-9.1972 -9.1972 -9.1588 -9.1588 -1.9514 -1.9514 0.1750 0.1750
2.3330 2.3330 2.9555 2.9555 3.8944 3.8944 4.6137 4.6137
7.2727 7.2727 8.6637 8.6637 10.2886 10.2886
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.5080-0.6059 ( 11320 PWs) bands (ev):
-41.2683 -41.2683 -41.2683 -41.2683 -41.0615 -41.0615 -41.0615 -41.0615
-9.7733 -9.7733 -9.7732 -9.7732 -9.7200 -9.7200 -9.7195 -9.7195
-9.3231 -9.3231 -9.3215 -9.3215 -9.2492 -9.2492 -9.2484 -9.2484
-9.1742 -9.1742 -9.1736 -9.1736 -0.9706 -0.9706 -0.9701 -0.9701
2.8646 2.8646 2.8752 2.8752 3.6823 3.6823 3.6941 3.6941
7.7590 7.7590 7.7598 7.7598 11.0912 11.0957
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2938 0.0000 ( 11321 PWs) bands (ev):
-41.2789 -41.2789 -41.2596 -41.2596 -41.0635 -41.0635 -41.0577 -41.0577
-9.7855 -9.7855 -9.7375 -9.7375 -9.7316 -9.7316 -9.7261 -9.7261
-9.3341 -9.3341 -9.3196 -9.3196 -9.2557 -9.2557 -9.2326 -9.2326
-9.1930 -9.1930 -9.1819 -9.1819 -2.9972 -2.9972 0.8166 0.8166
3.1604 3.1604 4.1573 4.1573 5.1273 5.1273 6.2960 6.2960
7.5066 7.5066 7.8750 7.8750 8.1443 8.1443
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2938 0.2020 ( 11317 PWs) bands (ev):
-41.2774 -41.2774 -41.2607 -41.2607 -41.0633 -41.0633 -41.0582 -41.0582
-9.7868 -9.7868 -9.7479 -9.7479 -9.7291 -9.7291 -9.7183 -9.7183
-9.3291 -9.3291 -9.3211 -9.3211 -9.2508 -9.2508 -9.2411 -9.2411
-9.2052 -9.2052 -9.1643 -9.1643 -2.7976 -2.7976 0.7235 0.7235
2.9581 2.9581 3.3785 3.3785 5.1852 5.1852 6.6392 6.6392
7.0698 7.0698 8.1150 8.1150 8.5723 8.5723
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2938 0.4039 ( 11310 PWs) bands (ev):
-41.2736 -41.2736 -41.2639 -41.2639 -41.0625 -41.0625 -41.0596 -41.0596
-9.7843 -9.7843 -9.7598 -9.7598 -9.7261 -9.7261 -9.7157 -9.7157
-9.3259 -9.3259 -9.3188 -9.3188 -9.2578 -9.2578 -9.2399 -9.2399
-9.1987 -9.1987 -9.1587 -9.1587 -2.2022 -2.2022 -0.0472 -0.0472
2.5020 2.5020 3.9285 3.9285 4.1698 4.1698 5.8601 5.8601
7.3433 7.3433 8.4907 8.4907 8.6517 8.6517
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.2938-0.6059 ( 11292 PWs) bands (ev):
-41.2686 -41.2686 -41.2686 -41.2686 -41.0612 -41.0612 -41.0612 -41.0612
-9.7734 -9.7734 -9.7732 -9.7732 -9.7210 -9.7210 -9.7206 -9.7206
-9.3228 -9.3228 -9.3222 -9.3222 -9.2499 -9.2499 -9.2496 -9.2496
-9.1745 -9.1745 -9.1744 -9.1744 -1.2375 -1.2375 -1.2372 -1.2372
3.1052 3.1052 3.1113 3.1113 4.8150 4.8150 4.8229 4.8229
8.0421 8.0421 8.0431 8.0431 8.9607 8.9634
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 0.8421 0.8421 0.7487 0.7487
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0797-0.0000 ( 11301 PWs) bands (ev):
-41.2797 -41.2797 -41.2591 -41.2591 -41.0638 -41.0638 -41.0571 -41.0571
-9.7861 -9.7861 -9.7390 -9.7390 -9.7317 -9.7317 -9.7254 -9.7254
-9.3351 -9.3351 -9.3190 -9.3190 -9.2566 -9.2566 -9.2336 -9.2336
-9.1936 -9.1936 -9.1808 -9.1808 -3.1656 -3.1656 1.2401 1.2401
3.8044 3.8044 4.0984 4.0984 4.8101 4.8101 6.7035 6.7035
6.7746 6.7746 7.2478 7.2478 8.2582 8.2582
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 0.8843 0.8843 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0797 0.2020 ( 11301 PWs) bands (ev):
-41.2781 -41.2781 -41.2604 -41.2604 -41.0635 -41.0635 -41.0577 -41.0577
-9.7873 -9.7873 -9.7484 -9.7484 -9.7292 -9.7292 -9.7187 -9.7187
-9.3295 -9.3295 -9.3211 -9.3211 -9.2517 -9.2517 -9.2416 -9.2416
-9.2056 -9.2056 -9.1636 -9.1636 -2.9681 -2.9681 0.9529 0.9529
2.9616 2.9616 4.3240 4.3240 5.2539 5.2539 6.8278 6.8278
6.8877 6.8877 7.1977 7.1977 8.1992 8.1992
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0797 0.4039 ( 11299 PWs) bands (ev):
-41.2741 -41.2741 -41.2638 -41.2638 -41.0625 -41.0625 -41.0592 -41.0592
-9.7845 -9.7845 -9.7598 -9.7598 -9.7267 -9.7267 -9.7167 -9.7167
-9.3259 -9.3259 -9.3191 -9.3191 -9.2594 -9.2594 -9.2392 -9.2392
-9.1994 -9.1994 -9.1582 -9.1582 -2.3775 -2.3775 -0.1588 -0.1588
2.9096 2.9096 4.6232 4.6232 4.9921 4.9921 6.7229 6.7229
7.1086 7.1086 7.3572 7.3572 8.2710 8.2710
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1667-0.0797-0.6059 ( 11318 PWs) bands (ev):
-41.2688 -41.2688 -41.2688 -41.2688 -41.0610 -41.0610 -41.0610 -41.0610
-9.7732 -9.7732 -9.7732 -9.7732 -9.7219 -9.7219 -9.7219 -9.7219
-9.3229 -9.3229 -9.3229 -9.3229 -9.2502 -9.2502 -9.2502 -9.2502
-9.1744 -9.1744 -9.1744 -9.1744 -1.4117 -1.4117 -1.4117 -1.4117
3.6058 3.6058 3.6058 3.6058 6.0539 6.0539 6.0539 6.0539
7.2423 7.2423 7.2423 7.2423 8.3373 8.3373
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2689-0.0000 ( 11308 PWs) bands (ev):
-41.2788 -41.2788 -41.2590 -41.2590 -41.0626 -41.0626 -41.0592 -41.0592
-9.7856 -9.7856 -9.7363 -9.7363 -9.7313 -9.7313 -9.7265 -9.7265
-9.3342 -9.3342 -9.3204 -9.3204 -9.2550 -9.2550 -9.2306 -9.2306
-9.1934 -9.1934 -9.1812 -9.1812 -2.8842 -2.8842 1.1963 1.1963
2.6170 2.6170 3.9261 3.9261 4.4069 4.4069 5.9827 5.9827
6.8708 6.8708 8.0632 8.0632 9.5333 9.5333
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2689 0.2020 ( 11326 PWs) bands (ev):
-41.2774 -41.2774 -41.2602 -41.2602 -41.0625 -41.0625 -41.0596 -41.0596
-9.7870 -9.7870 -9.7471 -9.7471 -9.7286 -9.7286 -9.7183 -9.7183
-9.3294 -9.3294 -9.3215 -9.3215 -9.2494 -9.2494 -9.2408 -9.2408
-9.2038 -9.2038 -9.1641 -9.1641 -2.6808 -2.6808 1.0928 1.0928
2.5394 2.5394 3.4961 3.4961 4.0050 4.0050 5.8279 5.8279
7.1836 7.1836 8.4740 8.4740 8.7891 8.7891
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2689 0.4039 ( 11302 PWs) bands (ev):
-41.2734 -41.2734 -41.2635 -41.2635 -41.0621 -41.0621 -41.0605 -41.0605
-9.7844 -9.7844 -9.7592 -9.7592 -9.7256 -9.7256 -9.7155 -9.7155
-9.3263 -9.3263 -9.3186 -9.3186 -9.2566 -9.2566 -9.2396 -9.2396
-9.1971 -9.1971 -9.1582 -9.1582 -2.0724 -2.0724 0.1841 0.1841
2.5771 2.5771 3.5256 3.5256 4.0388 4.0388 4.5696 4.5696
7.1149 7.1149 7.4355 7.4355 8.9666 8.9666
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2689-0.6059 ( 11322 PWs) bands (ev):
-41.2683 -41.2683 -41.2683 -41.2683 -41.0614 -41.0614 -41.0614 -41.0614
-9.7732 -9.7732 -9.7730 -9.7730 -9.7205 -9.7205 -9.7204 -9.7204
-9.3228 -9.3228 -9.3223 -9.3223 -9.2488 -9.2488 -9.2487 -9.2487
-9.1737 -9.1737 -9.1733 -9.1733 -1.0793 -1.0793 -1.0790 -1.0790
3.2871 3.2871 3.3028 3.3028 3.9706 3.9706 3.9873 3.9873
6.9334 6.9334 6.9341 6.9341 9.4607 9.4621
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4831-0.0000 ( 11332 PWs) bands (ev):
-41.2784 -41.2784 -41.2592 -41.2592 -41.0611 -41.0611 -41.0610 -41.0610
-9.7853 -9.7853 -9.7352 -9.7352 -9.7312 -9.7312 -9.7270 -9.7270
-9.3337 -9.3337 -9.3209 -9.3209 -9.2543 -9.2543 -9.2296 -9.2296
-9.1933 -9.1933 -9.1816 -9.1816 -2.7301 -2.7301 1.0214 1.0214
1.8923 1.8923 4.5145 4.5145 4.8290 4.8290 5.9777 5.9777
6.5403 6.5403 7.6159 7.6159 8.5377 8.5377
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 0.6557 0.6557 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4831 0.2020 ( 11317 PWs) bands (ev):
-41.2769 -41.2769 -41.2603 -41.2603 -41.0612 -41.0612 -41.0611 -41.0611
-9.7867 -9.7867 -9.7467 -9.7467 -9.7285 -9.7285 -9.7180 -9.7180
-9.3293 -9.3293 -9.3214 -9.3214 -9.2487 -9.2487 -9.2404 -9.2404
-9.2033 -9.2033 -9.1645 -9.1645 -2.5234 -2.5234 0.9969 0.9969
2.0085 2.0085 3.3823 3.3823 4.5429 4.5429 5.3678 5.3678
7.2360 7.2360 8.0073 8.0073 8.6057 8.6057
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4831 0.4039 ( 11309 PWs) bands (ev):
-41.2731 -41.2731 -41.2635 -41.2635 -41.0615 -41.0615 -41.0614 -41.0614
-9.7843 -9.7843 -9.7591 -9.7591 -9.7252 -9.7252 -9.7148 -9.7148
-9.3264 -9.3264 -9.3183 -9.3183 -9.2554 -9.2554 -9.2400 -9.2400
-9.1963 -9.1963 -9.1584 -9.1584 -1.9058 -1.9058 0.3254 0.3254
2.3191 2.3191 2.8557 2.8557 4.0590 4.0590 4.1866 4.1866
7.0163 7.0163 7.9477 7.9477 9.2172 9.2172
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4831-0.6059 ( 11336 PWs) bands (ev):
-41.2681 -41.2681 -41.2681 -41.2681 -41.0616 -41.0616 -41.0616 -41.0616
-9.7731 -9.7731 -9.7731 -9.7731 -9.7199 -9.7199 -9.7196 -9.7196
-9.3234 -9.3234 -9.3213 -9.3213 -9.2487 -9.2487 -9.2479 -9.2479
-9.1738 -9.1738 -9.1728 -9.1728 -0.9023 -0.9023 -0.9023 -0.9023
3.0276 3.0276 3.0278 3.0278 3.4143 3.4143 3.4152 3.4152
7.3917 7.3917 7.3936 7.3936 9.5835 9.5867
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.6972-0.0000 ( 11350 PWs) bands (ev):
-41.2779 -41.2779 -41.2599 -41.2599 -41.0626 -41.0626 -41.0592 -41.0592
-9.7848 -9.7848 -9.7353 -9.7353 -9.7314 -9.7314 -9.7270 -9.7270
-9.3330 -9.3330 -9.3207 -9.3207 -9.2544 -9.2544 -9.2306 -9.2306
-9.1927 -9.1927 -9.1828 -9.1828 -2.6984 -2.6984 0.4857 0.4857
1.9555 1.9555 4.9595 4.9595 6.1044 6.1044 6.2267 6.2267
6.4473 6.4473 7.1517 7.1517 8.1797 8.1797
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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.6972 0.2020 ( 11322 PWs) bands (ev):
-41.2765 -41.2765 -41.2610 -41.2610 -41.0626 -41.0626 -41.0596 -41.0596
-9.7863 -9.7863 -9.7470 -9.7470 -9.7287 -9.7287 -9.7177 -9.7177
-9.3289 -9.3289 -9.3211 -9.3211 -9.2493 -9.2493 -9.2403 -9.2403
-9.2041 -9.2041 -9.1651 -9.1651 -2.4934 -2.4934 0.5090 0.5090
2.1341 2.1341 3.3764 3.3764 5.0542 5.0542 5.8068 5.8068
7.7878 7.7878 7.9215 7.9215 8.4994 8.4994
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.6972 0.4039 ( 11316 PWs) bands (ev):
-41.2729 -41.2729 -41.2639 -41.2639 -41.0622 -41.0622 -41.0605 -41.0605
-9.7841 -9.7841 -9.7596 -9.7596 -9.7251 -9.7251 -9.7144 -9.7144
-9.3261 -9.3261 -9.3182 -9.3182 -9.2552 -9.2552 -9.2408 -9.2408
-9.1972 -9.1972 -9.1591 -9.1591 -1.8836 -1.8836 0.1544 0.1544
2.3203 2.3203 2.6631 2.6631 3.7262 3.7262 4.6470 4.6470
8.0452 8.0452 8.6694 8.6694 10.1658 10.1658
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.6972-0.6059 ( 11322 PWs) bands (ev):
-41.2682 -41.2682 -41.2682 -41.2682 -41.0615 -41.0615 -41.0615 -41.0615
-9.7734 -9.7734 -9.7733 -9.7733 -9.7197 -9.7197 -9.7191 -9.7191
-9.3235 -9.3235 -9.3208 -9.3208 -9.2494 -9.2494 -9.2483 -9.2483
-9.1746 -9.1746 -9.1735 -9.1735 -0.9111 -0.9111 -0.9106 -0.9106
2.6909 2.6909 2.7004 2.7004 3.5191 3.5191 3.5298 3.5298
8.6833 8.6833 8.6840 8.6840 10.1694 10.1727
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.3735 0.0000 ( 11333 PWs) bands (ev):
-41.2779 -41.2779 -41.2606 -41.2606 -41.0636 -41.0636 -41.0577 -41.0577
-9.7847 -9.7847 -9.7365 -9.7365 -9.7317 -9.7317 -9.7266 -9.7266
-9.3328 -9.3328 -9.3200 -9.3200 -9.2552 -9.2552 -9.2326 -9.2326
-9.1922 -9.1922 -9.1837 -9.1837 -2.8230 -2.8230 0.1710 0.1710
2.8287 2.8287 4.6294 4.6294 6.1607 6.1607 6.6452 6.6452
6.7702 6.7702 7.8116 7.8116 8.2473 8.2473
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.3735 0.2020 ( 11326 PWs) bands (ev):
-41.2766 -41.2766 -41.2615 -41.2615 -41.0633 -41.0633 -41.0583 -41.0583
-9.7861 -9.7861 -9.7477 -9.7477 -9.7292 -9.7292 -9.7177 -9.7177
-9.3286 -9.3286 -9.3207 -9.3207 -9.2505 -9.2505 -9.2408 -9.2408
-9.2054 -9.2054 -9.1653 -9.1653 -2.6224 -2.6224 0.2014 0.2014
3.0262 3.0262 3.1632 3.1632 5.0151 5.0151 7.0865 7.0865
7.9680 7.9680 8.1327 8.1327 8.5119 8.5119
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.3735 0.4039 ( 11310 PWs) bands (ev):
-41.2731 -41.2731 -41.2643 -41.2643 -41.0625 -41.0625 -41.0596 -41.0596
-9.7841 -9.7841 -9.7601 -9.7601 -9.7255 -9.7255 -9.7147 -9.7147
-9.3257 -9.3257 -9.3184 -9.3184 -9.2563 -9.2563 -9.2411 -9.2411
-9.1989 -9.1989 -9.1596 -9.1596 -2.0272 -2.0272 -0.0933 -0.0933
2.1088 2.1088 3.4946 3.4946 3.6767 3.6767 5.8332 5.8332
8.4606 8.4606 8.7835 8.7835 9.9799 9.9799
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.3735-0.6059 ( 11302 PWs) bands (ev):
-41.2685 -41.2685 -41.2685 -41.2685 -41.0612 -41.0612 -41.0612 -41.0612
-9.7737 -9.7737 -9.7735 -9.7735 -9.7200 -9.7200 -9.7195 -9.7195
-9.3230 -9.3230 -9.3213 -9.3213 -9.2502 -9.2502 -9.2494 -9.2494
-9.1754 -9.1754 -9.1748 -9.1748 -1.0864 -1.0864 -1.0860 -1.0860
2.4677 2.4677 2.4716 2.4716 4.5823 4.5823 4.5877 4.5877
9.0428 9.0428 9.0448 9.0448 9.7858 9.7866
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1594-0.0000 ( 11327 PWs) bands (ev):
-41.2784 -41.2784 -41.2604 -41.2604 -41.0638 -41.0638 -41.0571 -41.0571
-9.7850 -9.7850 -9.7376 -9.7376 -9.7318 -9.7318 -9.7262 -9.7262
-9.3334 -9.3334 -9.3195 -9.3195 -9.2559 -9.2559 -9.2336 -9.2336
-9.1924 -9.1924 -9.1832 -9.1832 -2.9679 -2.9679 0.3219 0.3219
3.6049 3.6049 4.2518 4.2518 5.8304 5.8304 6.8879 6.8879
7.0942 7.0942 7.1885 7.1885 8.2138 8.2138
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1594 0.2020 ( 11322 PWs) bands (ev):
-41.2770 -41.2770 -41.2614 -41.2614 -41.0635 -41.0635 -41.0577 -41.0577
-9.7864 -9.7864 -9.7482 -9.7482 -9.7294 -9.7294 -9.7180 -9.7180
-9.3288 -9.3288 -9.3207 -9.3207 -9.2513 -9.2513 -9.2412 -9.2412
-9.2059 -9.2059 -9.1649 -9.1649 -2.7696 -2.7696 0.3116 0.3116
2.9526 2.9526 3.8331 3.8331 5.2681 5.2681 7.0399 7.0399
7.4195 7.4195 8.2053 8.2053 8.8249 8.8249
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1594 0.4039 ( 11311 PWs) bands (ev):
-41.2734 -41.2734 -41.2643 -41.2643 -41.0626 -41.0626 -41.0592 -41.0592
-9.7842 -9.7842 -9.7603 -9.7603 -9.7260 -9.7260 -9.7153 -9.7153
-9.3256 -9.3256 -9.3187 -9.3187 -9.2576 -9.2576 -9.2407 -9.2407
-9.1996 -9.1996 -9.1594 -9.1594 -2.1799 -2.1799 -0.1637 -0.1637
2.1572 2.1572 3.7664 3.7664 4.5099 4.5099 7.0578 7.0578
7.3398 7.3398 8.4088 8.4088 8.7984 8.7984
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1594-0.6059 ( 11294 PWs) bands (ev):
-41.2687 -41.2687 -41.2687 -41.2687 -41.0611 -41.0611 -41.0611 -41.0611
-9.7736 -9.7736 -9.7736 -9.7736 -9.7205 -9.7205 -9.7205 -9.7205
-9.3223 -9.3223 -9.3223 -9.3223 -9.2503 -9.2503 -9.2503 -9.2503
-9.1752 -9.1752 -9.1752 -9.1752 -1.2377 -1.2377 -1.2377 -1.2377
2.6508 2.6508 2.6508 2.6508 5.6093 5.6093 5.6093 5.6093
7.8193 7.8193 7.8193 7.8193 9.7496 9.7496
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.0548-0.0000 ( 11321 PWs) bands (ev):
-41.2789 -41.2789 -41.2596 -41.2596 -41.0635 -41.0635 -41.0577 -41.0577
-9.7855 -9.7855 -9.7375 -9.7375 -9.7316 -9.7316 -9.7261 -9.7261
-9.3341 -9.3341 -9.3196 -9.3196 -9.2557 -9.2557 -9.2326 -9.2326
-9.1930 -9.1930 -9.1819 -9.1819 -2.9972 -2.9972 0.8166 0.8166
3.1604 3.1604 4.1573 4.1573 5.1273 5.1273 6.2960 6.2960
7.5066 7.5066 7.8750 7.8750 8.1443 8.1443
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.0548 0.2020 ( 11317 PWs) bands (ev):
-41.2774 -41.2774 -41.2607 -41.2607 -41.0633 -41.0633 -41.0582 -41.0582
-9.7868 -9.7868 -9.7479 -9.7479 -9.7291 -9.7291 -9.7183 -9.7183
-9.3291 -9.3291 -9.3211 -9.3211 -9.2508 -9.2508 -9.2411 -9.2411
-9.2052 -9.2052 -9.1643 -9.1643 -2.7976 -2.7976 0.7235 0.7235
2.9581 2.9581 3.3785 3.3785 5.1852 5.1852 6.6392 6.6392
7.0698 7.0698 8.1150 8.1150 8.5723 8.5723
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.0548 0.4039 ( 11310 PWs) bands (ev):
-41.2736 -41.2736 -41.2639 -41.2639 -41.0625 -41.0625 -41.0596 -41.0596
-9.7843 -9.7843 -9.7598 -9.7598 -9.7261 -9.7261 -9.7157 -9.7157
-9.3259 -9.3259 -9.3188 -9.3188 -9.2578 -9.2578 -9.2399 -9.2399
-9.1987 -9.1987 -9.1587 -9.1587 -2.2022 -2.2022 -0.0472 -0.0472
2.5020 2.5020 3.9285 3.9285 4.1698 4.1698 5.8601 5.8601
7.3433 7.3433 8.4907 8.4907 8.6517 8.6517
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.0548-0.6059 ( 11292 PWs) bands (ev):
-41.2686 -41.2686 -41.2686 -41.2686 -41.0612 -41.0612 -41.0612 -41.0612
-9.7734 -9.7734 -9.7732 -9.7732 -9.7210 -9.7210 -9.7206 -9.7206
-9.3228 -9.3228 -9.3222 -9.3222 -9.2499 -9.2499 -9.2496 -9.2496
-9.1745 -9.1745 -9.1744 -9.1744 -1.2375 -1.2375 -1.2372 -1.2372
3.1052 3.1052 3.1113 3.1113 4.8150 4.8150 4.8229 4.8229
8.0421 8.0421 8.0431 8.0431 8.9629 8.9634
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 0.8421 0.8421 0.7487 0.7487
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.4034 0.0000 ( 11320 PWs) bands (ev):
-41.2784 -41.2784 -41.2592 -41.2592 -41.0611 -41.0611 -41.0610 -41.0610
-9.7853 -9.7853 -9.7351 -9.7351 -9.7313 -9.7313 -9.7270 -9.7270
-9.3337 -9.3337 -9.3210 -9.3210 -9.2543 -9.2543 -9.2296 -9.2296
-9.1932 -9.1932 -9.1817 -9.1817 -2.7288 -2.7288 0.8743 0.8743
2.3611 2.3611 3.6776 3.6776 4.8422 4.8422 6.4304 6.4304
7.1561 7.1561 7.2869 7.2869 8.8870 8.8870
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 0.4190 0.4190 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.4034 0.2020 ( 11326 PWs) bands (ev):
-41.2769 -41.2769 -41.2603 -41.2603 -41.0612 -41.0612 -41.0611 -41.0611
-9.7867 -9.7867 -9.7467 -9.7467 -9.7285 -9.7285 -9.7180 -9.7180
-9.3293 -9.3293 -9.3214 -9.3214 -9.2487 -9.2487 -9.2403 -9.2403
-9.2033 -9.2033 -9.1645 -9.1645 -2.5221 -2.5221 0.8949 0.8949
2.3050 2.3050 3.5945 3.5945 3.7359 3.7359 5.5123 5.5123
7.9382 7.9382 8.5057 8.5057 8.9037 8.9037
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.4034 0.4039 ( 11334 PWs) bands (ev):
-41.2731 -41.2731 -41.2635 -41.2635 -41.0615 -41.0615 -41.0614 -41.0614
-9.7843 -9.7843 -9.7591 -9.7591 -9.7252 -9.7252 -9.7148 -9.7148
-9.3264 -9.3264 -9.3183 -9.3183 -9.2554 -9.2554 -9.2400 -9.2400
-9.1964 -9.1964 -9.1584 -9.1584 -1.9046 -1.9046 0.3178 0.3178
2.1865 2.1865 3.3231 3.3231 3.7892 3.7892 4.0478 4.0478
7.3056 7.3056 7.4211 7.4211 10.2793 10.2794
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.4034-0.6059 ( 11328 PWs) bands (ev):
-41.2681 -41.2681 -41.2681 -41.2681 -41.0616 -41.0616 -41.0616 -41.0616
-9.7731 -9.7731 -9.7731 -9.7731 -9.7197 -9.7197 -9.7197 -9.7197
-9.3224 -9.3224 -9.3224 -9.3224 -9.2483 -9.2483 -9.2483 -9.2483
-9.1733 -9.1733 -9.1733 -9.1733 -0.9014 -0.9014 -0.9014 -0.9014
2.8690 2.8690 2.8690 2.8690 3.6609 3.6609 3.6609 3.6609
6.9434 6.9434 6.9434 6.9434 11.2005 11.2005
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1892 0.0000 ( 11336 PWs) bands (ev):
-41.2782 -41.2782 -41.2596 -41.2596 -41.0626 -41.0626 -41.0592 -41.0592
-9.7851 -9.7851 -9.7356 -9.7356 -9.7314 -9.7314 -9.7268 -9.7268
-9.3334 -9.3334 -9.3206 -9.3206 -9.2546 -9.2546 -9.2306 -9.2306
-9.1929 -9.1929 -9.1823 -9.1823 -2.7649 -2.7649 0.6855 0.6855
2.1969 2.1969 4.7186 4.7186 4.7922 4.7922 6.3623 6.3623
7.4113 7.4113 7.4471 7.4471 8.6577 8.6577
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 0.9998 0.9998 0.9661 0.9661 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1892 0.2020 ( 11320 PWs) bands (ev):
-41.2768 -41.2768 -41.2607 -41.2607 -41.0625 -41.0625 -41.0596 -41.0596
-9.7865 -9.7865 -9.7470 -9.7470 -9.7287 -9.7287 -9.7179 -9.7179
-9.3291 -9.3291 -9.3212 -9.3212 -9.2493 -9.2493 -9.2405 -9.2405
-9.2040 -9.2040 -9.1647 -9.1647 -2.5606 -2.5606 0.6847 0.6847
2.3302 2.3302 3.2983 3.2983 4.7122 4.7122 5.7791 5.7791
7.5531 7.5531 8.3598 8.3598 9.1205 9.1205
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 0.9999 0.9999 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1892 0.4039 ( 11323 PWs) bands (ev):
-41.2731 -41.2731 -41.2638 -41.2638 -41.0622 -41.0622 -41.0605 -41.0605
-9.7842 -9.7842 -9.7594 -9.7594 -9.7253 -9.7253 -9.7148 -9.7148
-9.3262 -9.3262 -9.3183 -9.3183 -9.2557 -9.2557 -9.2404 -9.2404
-9.1972 -9.1972 -9.1588 -9.1588 -1.9514 -1.9514 0.1750 0.1750
2.3330 2.3330 2.9555 2.9555 3.8944 3.8944 4.6137 4.6137
7.2727 7.2727 8.6637 8.6637 10.2885 10.2885
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.1892-0.6059 ( 11320 PWs) bands (ev):
-41.2683 -41.2683 -41.2683 -41.2683 -41.0615 -41.0615 -41.0615 -41.0615
-9.7733 -9.7733 -9.7732 -9.7732 -9.7200 -9.7200 -9.7195 -9.7195
-9.3231 -9.3231 -9.3215 -9.3215 -9.2492 -9.2492 -9.2484 -9.2484
-9.1742 -9.1742 -9.1736 -9.1736 -0.9706 -0.9706 -0.9701 -0.9701
2.8646 2.8646 2.8752 2.8752 3.6823 3.6823 3.6941 3.6941
7.7590 7.7590 7.7598 7.7598 11.0927 11.0957
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0249 0.0000 ( 11333 PWs) bands (ev):
-41.2779 -41.2779 -41.2606 -41.2606 -41.0636 -41.0636 -41.0577 -41.0577
-9.7847 -9.7847 -9.7365 -9.7365 -9.7317 -9.7317 -9.7266 -9.7266
-9.3328 -9.3328 -9.3200 -9.3200 -9.2552 -9.2552 -9.2326 -9.2326
-9.1922 -9.1922 -9.1837 -9.1837 -2.8230 -2.8230 0.1710 0.1710
2.8287 2.8287 4.6294 4.6294 6.1607 6.1607 6.6452 6.6452
6.7702 6.7702 7.8116 7.8116 8.2473 8.2473
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0249 0.2020 ( 11326 PWs) bands (ev):
-41.2766 -41.2766 -41.2615 -41.2615 -41.0633 -41.0633 -41.0583 -41.0583
-9.7861 -9.7861 -9.7477 -9.7477 -9.7292 -9.7292 -9.7177 -9.7177
-9.3286 -9.3286 -9.3207 -9.3207 -9.2505 -9.2505 -9.2408 -9.2408
-9.2054 -9.2054 -9.1653 -9.1653 -2.6224 -2.6224 0.2014 0.2014
3.0262 3.0262 3.1632 3.1632 5.0151 5.0151 7.0865 7.0865
7.9680 7.9680 8.1327 8.1327 8.5119 8.5119
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0249 0.4039 ( 11310 PWs) bands (ev):
-41.2731 -41.2731 -41.2643 -41.2643 -41.0625 -41.0625 -41.0596 -41.0596
-9.7841 -9.7841 -9.7601 -9.7601 -9.7255 -9.7255 -9.7147 -9.7147
-9.3257 -9.3257 -9.3184 -9.3184 -9.2563 -9.2563 -9.2411 -9.2411
-9.1989 -9.1989 -9.1596 -9.1596 -2.0272 -2.0272 -0.0933 -0.0933
2.1088 2.1088 3.4946 3.4946 3.6767 3.6767 5.8332 5.8332
8.4606 8.4606 8.7835 8.7835 9.9799 9.9799
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000 0.0249-0.6059 ( 11302 PWs) bands (ev):
-41.2685 -41.2685 -41.2685 -41.2685 -41.0612 -41.0612 -41.0612 -41.0612
-9.7737 -9.7737 -9.7735 -9.7735 -9.7200 -9.7200 -9.7195 -9.7195
-9.3230 -9.3230 -9.3213 -9.3213 -9.2502 -9.2502 -9.2494 -9.2494
-9.1754 -9.1754 -9.1748 -9.1748 -1.0864 -1.0864 -1.0860 -1.0860
2.4677 2.4677 2.4716 2.4716 4.5823 4.5823 4.5877 4.5877
9.0428 9.0428 9.0448 9.0448 9.7858 9.7869
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0458 0.0000 ( 11320 PWs) bands (ev):
-41.2777 -41.2777 -41.2610 -41.2610 -41.0639 -41.0639 -41.0571 -41.0571
-9.7845 -9.7845 -9.7369 -9.7369 -9.7320 -9.7320 -9.7265 -9.7265
-9.3324 -9.3324 -9.3198 -9.3198 -9.2555 -9.2555 -9.2337 -9.2337
-9.1918 -9.1918 -9.1844 -9.1844 -2.8457 -2.8457 -0.0614 -0.0614
3.4294 3.4294 4.6205 4.6205 6.2843 6.2843 6.3847 6.3847
6.5710 6.5710 7.4963 7.4963 9.4252 9.4252
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0458 0.2020 ( 11316 PWs) bands (ev):
-41.2764 -41.2764 -41.2620 -41.2620 -41.0636 -41.0636 -41.0577 -41.0577
-9.7859 -9.7859 -9.7481 -9.7481 -9.7294 -9.7294 -9.7177 -9.7177
-9.3284 -9.3284 -9.3205 -9.3205 -9.2511 -9.2511 -9.2409 -9.2409
-9.2061 -9.2061 -9.1656 -9.1656 -2.6467 -2.6467 -0.0161 -0.0161
3.1321 3.1321 3.6585 3.6585 4.8246 4.8246 6.9975 6.9975
8.2759 8.2759 8.6062 8.6062 8.8983 8.8983
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 0.7251 0.7251 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0458 0.4039 ( 11288 PWs) bands (ev):
-41.2730 -41.2730 -41.2646 -41.2646 -41.0626 -41.0626 -41.0592 -41.0592
-9.7840 -9.7840 -9.7605 -9.7605 -9.7257 -9.7257 -9.7146 -9.7146
-9.3255 -9.3255 -9.3185 -9.3185 -9.2566 -9.2566 -9.2415 -9.2415
-9.1997 -9.1997 -9.1600 -9.1600 -2.0573 -2.0573 -0.2201 -0.2201
1.9858 1.9858 3.3365 3.3365 4.3381 4.3381 6.9343 6.9343
7.3147 7.3147 8.6315 8.6315 10.4994 10.4994
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-1.0458-0.6059 ( 11288 PWs) bands (ev):
-41.2687 -41.2687 -41.2687 -41.2687 -41.0611 -41.0611 -41.0611 -41.0611
-9.7738 -9.7738 -9.7738 -9.7738 -9.7198 -9.7198 -9.7198 -9.7198
-9.3221 -9.3221 -9.3221 -9.3221 -9.2503 -9.2503 -9.2503 -9.2503
-9.1756 -9.1756 -9.1756 -9.1756 -1.1355 -1.1355 -1.1355 -1.1355
2.2729 2.2729 2.2729 2.2729 5.4462 5.4462 5.4462 5.4462
7.8488 7.8488 7.8488 7.8488 11.7950 11.7950
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 4.8378 ev
! total energy = -401.59498881 Ry
Harris-Foulkes estimate = -401.59498881 Ry
estimated scf accuracy < 7.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -282.54411549 Ry
hartree contribution = 164.03787997 Ry
xc contribution = -101.54924934 Ry
ewald contribution = -181.53939160 Ry
smearing contrib. (-TS) = -0.00011234 Ry
convergence has been achieved in 7 iterations
Writing output data file Li2Ga.save
init_run : 7.39s CPU 7.54s WALL ( 1 calls)
electrons : 122.09s CPU 123.27s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.15s CPU 7.25s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 103.73s CPU 104.77s WALL ( 8 calls)
sum_band : 17.91s CPU 18.01s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.05s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.04s CPU 0.05s WALL ( 8 calls)
newd : 0.41s CPU 0.44s WALL ( 8 calls)
mix_rho : 0.03s CPU 0.03s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.56s CPU 0.54s WALL ( 1360 calls)
cegterg : 98.06s CPU 98.85s WALL ( 640 calls)
Called by sum_band:
sum_band:bec : 1.57s CPU 1.57s WALL ( 640 calls)
addusdens : 0.33s CPU 0.34s WALL ( 8 calls)
Called by *egterg:
h_psi : 81.00s CPU 81.63s WALL ( 2507 calls)
s_psi : 2.61s CPU 2.69s WALL ( 2507 calls)
g_psi : 0.19s CPU 0.18s WALL ( 1787 calls)
cdiaghg : 10.43s CPU 10.47s WALL ( 2347 calls)
cegterg:over : 3.03s CPU 3.02s WALL ( 1787 calls)
cegterg:upda : 2.68s CPU 2.72s WALL ( 1787 calls)
cegterg:last : 0.87s CPU 0.91s WALL ( 640 calls)
cdiaghg:chol : 0.64s CPU 0.65s WALL ( 2347 calls)
cdiaghg:inve : 0.35s CPU 0.36s WALL ( 2347 calls)
cdiaghg:para : 0.59s CPU 0.58s WALL ( 4694 calls)
Called by h_psi:
h_psi:vloc : 74.40s CPU 75.01s WALL ( 2507 calls)
h_psi:vnl : 6.33s CPU 6.31s WALL ( 2507 calls)
add_vuspsi : 3.19s CPU 3.02s WALL ( 2507 calls)
General routines
calbec : 4.20s CPU 4.34s WALL ( 3147 calls)
fft : 0.06s CPU 0.06s WALL ( 154 calls)
fftw : 82.71s CPU 83.75s WALL ( 381892 calls)
Parallel routines
fft_scatter : 23.37s CPU 23.88s WALL ( 382046 calls)
PWSCF : 2m16.93s CPU 2m21.36s WALL
This run was terminated on: 18:42: 3 5Jan2017
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JOB DONE.
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