Program PWSCF v.5.1.1 starts on 7Dec2015 at 0:28:16
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
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
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 64 64 17 2528 2528 369
Max 65 65 18 2531 2531 376
Sum 3083 3083 851 121393 121393 17881
bravais-lattice index = 14
lattice parameter (alat) = 10.4729 a.u.
unit-cell volume = 862.8741 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 56.00
number of Kohn-Sham states= 68
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 411.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 10.472873 celldm(2)= 1.000000 celldm(3)= 0.873871
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.510947
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.510947 0.859612 0.000000 )
a(3) = ( 0.000000 0.000000 0.873871 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.594393 -0.000000 )
b(2) = ( 0.000000 1.163316 -0.000000 )
b(3) = ( 0.000000 0.000000 1.144333 )
PseudoPot. # 1 for Ge read from file:
/home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78
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 1207 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 O read from file:
/home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
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 1095 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 Li read from file:
/home/autes/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
atomic species valence mass pseudopotential
Ge 4.00 72.64000 Ge( 1.00)
O 6.00 15.99940 O( 1.00)
Li 3.00 6.94100 Li( 1.00)
2 Sym. Ops. (no inversion) found ( 1 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 ) ( 0.4369357 )
double point group C_2 (2)
there are 4 classes and 2 irreducible representations
the character table:
E -E C2 -C2
G_3 1.00 -1.00 0.00 0.00
G_4 1.00 -1.00 0.00 0.00
imaginary part
E -E C2 -C2
G_3 0.00 0.00 1.00 -1.00
G_4 0.00 0.00 -1.00 1.00
the symmetry operations in each class:
E 1
C2 2
-E -1
-C2 -2
Cartesian axes
number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2288666), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4577333), wk = 0.0160000
k( 4) = ( 0.0000000 0.2326631 -0.0000000), wk = 0.0160000
k( 5) = ( 0.0000000 0.2326631 0.2288666), wk = 0.0320000
k( 6) = ( 0.0000000 0.2326631 0.4577333), wk = 0.0320000
k( 7) = ( 0.0000000 0.4653262 -0.0000000), wk = 0.0160000
k( 8) = ( 0.0000000 0.4653262 0.2288666), wk = 0.0320000
k( 9) = ( 0.0000000 0.4653262 0.4577333), wk = 0.0320000
k( 10) = ( 0.2000000 0.1188786 -0.0000000), wk = 0.0160000
k( 11) = ( 0.2000000 0.1188786 0.2288666), wk = 0.0320000
k( 12) = ( 0.2000000 0.1188786 0.4577333), wk = 0.0320000
k( 13) = ( 0.2000000 0.3515417 -0.0000000), wk = 0.0160000
k( 14) = ( 0.2000000 0.3515417 0.2288666), wk = 0.0320000
k( 15) = ( 0.2000000 0.3515417 0.4577333), wk = 0.0320000
k( 16) = ( 0.2000000 0.5842048 -0.0000000), wk = 0.0160000
k( 17) = ( 0.2000000 0.5842048 0.2288666), wk = 0.0320000
k( 18) = ( 0.2000000 0.5842048 0.4577333), wk = 0.0320000
k( 19) = ( 0.2000000 -0.3464476 0.0000000), wk = 0.0160000
k( 20) = ( 0.2000000 -0.3464476 0.2288666), wk = 0.0320000
k( 21) = ( 0.2000000 -0.3464476 0.4577333), wk = 0.0320000
k( 22) = ( 0.2000000 -0.1137845 -0.0000000), wk = 0.0160000
k( 23) = ( 0.2000000 -0.1137845 0.2288666), wk = 0.0320000
k( 24) = ( 0.2000000 -0.1137845 0.4577333), wk = 0.0320000
k( 25) = ( 0.4000000 0.2377572 -0.0000000), wk = 0.0160000
k( 26) = ( 0.4000000 0.2377572 0.2288666), wk = 0.0320000
k( 27) = ( 0.4000000 0.2377572 0.4577333), wk = 0.0320000
k( 28) = ( 0.4000000 0.4704203 -0.0000000), wk = 0.0160000
k( 29) = ( 0.4000000 0.4704203 0.2288666), wk = 0.0320000
k( 30) = ( 0.4000000 0.4704203 0.4577333), wk = 0.0320000
k( 31) = ( 0.4000000 0.7030834 -0.0000000), wk = 0.0160000
k( 32) = ( 0.4000000 0.7030834 0.2288666), wk = 0.0320000
k( 33) = ( 0.4000000 0.7030834 0.4577333), wk = 0.0320000
k( 34) = ( 0.4000000 -0.2275690 0.0000000), wk = 0.0160000
k( 35) = ( 0.4000000 -0.2275690 0.2288666), wk = 0.0320000
k( 36) = ( 0.4000000 -0.2275690 0.4577333), wk = 0.0320000
k( 37) = ( 0.4000000 0.0050941 -0.0000000), wk = 0.0160000
k( 38) = ( 0.4000000 0.0050941 0.2288666), wk = 0.0320000
k( 39) = ( 0.4000000 0.0050941 0.4577333), wk = 0.0320000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000
k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000
k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000
k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000
k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000
k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000
k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000
k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000
k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000
k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000
k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000
k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000
k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000
k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000
k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000
k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000
k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000
k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000
k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000
k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000
k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000
k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000
k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000
k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000
k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000
k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000
k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000
k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000
k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000
k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000
k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000
k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000
k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000
k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000
Dense grid: 121393 G-vectors FFT dimensions: ( 72, 72, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.66 Mb ( 640, 68)
NL pseudopotentials 0.82 Mb ( 320, 168)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2530)
G-vector shells 0.01 Mb ( 1251)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.66 Mb ( 640, 272)
Each subspace H/S matrix 1.13 Mb ( 272, 272)
Each <psi_i|beta_j> matrix 0.35 Mb ( 168, 2, 68)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Initial potential from superposition of free atoms
starting charge 55.98016, renormalised to 56.00000
Starting wfc are 104 randomized atomic wfcs
total cpu time spent up to now is 66.4 secs
per-process dynamical memory: 53.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.3
total cpu time spent up to now is 96.7 secs
total energy = -277.69346101 Ry
Harris-Foulkes estimate = -278.98375593 Ry
estimated scf accuracy < 3.05165590 Ry
iteration # 2 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.45E-03, avg # of iterations = 2.7
total cpu time spent up to now is 122.4 secs
total energy = -278.11393589 Ry
Harris-Foulkes estimate = -278.17809761 Ry
estimated scf accuracy < 0.20133198 Ry
iteration # 3 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.60E-04, avg # of iterations = 5.0
total cpu time spent up to now is 174.9 secs
total energy = -278.23320922 Ry
Harris-Foulkes estimate = -278.24769607 Ry
estimated scf accuracy < 0.06341928 Ry
iteration # 4 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.13E-04, avg # of iterations = 1.3
total cpu time spent up to now is 199.2 secs
total energy = -278.23432512 Ry
Harris-Foulkes estimate = -278.23636166 Ry
estimated scf accuracy < 0.02255259 Ry
iteration # 5 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.03E-05, avg # of iterations = 4.3
total cpu time spent up to now is 248.4 secs
total energy = -278.23688870 Ry
Harris-Foulkes estimate = -278.25432776 Ry
estimated scf accuracy < 0.04847710 Ry
iteration # 6 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.03E-05, avg # of iterations = 1.8
total cpu time spent up to now is 273.9 secs
total energy = -278.23400637 Ry
Harris-Foulkes estimate = -278.23926542 Ry
estimated scf accuracy < 0.01323132 Ry
iteration # 7 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.36E-05, avg # of iterations = 3.1
total cpu time spent up to now is 308.4 secs
total energy = -278.24109577 Ry
Harris-Foulkes estimate = -278.24116870 Ry
estimated scf accuracy < 0.00140175 Ry
iteration # 8 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.50E-06, avg # of iterations = 2.2
total cpu time spent up to now is 336.4 secs
total energy = -278.24074865 Ry
Harris-Foulkes estimate = -278.24114676 Ry
estimated scf accuracy < 0.00118252 Ry
iteration # 9 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.11E-06, avg # of iterations = 1.1
total cpu time spent up to now is 363.2 secs
total energy = -278.24070206 Ry
Harris-Foulkes estimate = -278.24083025 Ry
estimated scf accuracy < 0.00025297 Ry
iteration # 10 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.52E-07, avg # of iterations = 3.2
total cpu time spent up to now is 404.4 secs
total energy = -278.24084976 Ry
Harris-Foulkes estimate = -278.24089248 Ry
estimated scf accuracy < 0.00009504 Ry
iteration # 11 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.70E-07, avg # of iterations = 1.0
total cpu time spent up to now is 427.7 secs
total energy = -278.24084703 Ry
Harris-Foulkes estimate = -278.24085733 Ry
estimated scf accuracy < 0.00001423 Ry
iteration # 12 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 4.0
total cpu time spent up to now is 474.9 secs
total energy = -278.24087743 Ry
Harris-Foulkes estimate = -278.24088424 Ry
estimated scf accuracy < 0.00006302 Ry
iteration # 13 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 1.0
total cpu time spent up to now is 499.1 secs
total energy = -278.24087081 Ry
Harris-Foulkes estimate = -278.24087765 Ry
estimated scf accuracy < 0.00004790 Ry
iteration # 14 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 1.1
total cpu time spent up to now is 523.3 secs
total energy = -278.24086483 Ry
Harris-Foulkes estimate = -278.24087162 Ry
estimated scf accuracy < 0.00002662 Ry
iteration # 15 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.54E-08, avg # of iterations = 3.0
total cpu time spent up to now is 560.1 secs
total energy = -278.24086743 Ry
Harris-Foulkes estimate = -278.24086778 Ry
estimated scf accuracy < 0.00000358 Ry
iteration # 16 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.40E-09, avg # of iterations = 1.2
total cpu time spent up to now is 583.9 secs
total energy = -278.24086604 Ry
Harris-Foulkes estimate = -278.24086747 Ry
estimated scf accuracy < 0.00000273 Ry
iteration # 17 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.88E-09, avg # of iterations = 4.6
total cpu time spent up to now is 625.1 secs
total energy = -278.24086695 Ry
Harris-Foulkes estimate = -278.24086707 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 18 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.18E-10, avg # of iterations = 2.9
total cpu time spent up to now is 652.0 secs
total energy = -278.24086703 Ry
Harris-Foulkes estimate = -278.24086701 Ry
estimated scf accuracy < 0.00000033 Ry
iteration # 19 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.88E-10, avg # of iterations = 1.1
total cpu time spent up to now is 676.9 secs
total energy = -278.24086684 Ry
Harris-Foulkes estimate = -278.24086703 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 20 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.88E-10, avg # of iterations = 4.1
total cpu time spent up to now is 707.5 secs
total energy = -278.24086695 Ry
Harris-Foulkes estimate = -278.24086695 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 21 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 3.3
total cpu time spent up to now is 742.0 secs
total energy = -278.24086691 Ry
Harris-Foulkes estimate = -278.24086699 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 22 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 4.0
total cpu time spent up to now is 781.0 secs
total energy = -278.24086680 Ry
Harris-Foulkes estimate = -278.24086709 Ry
estimated scf accuracy < 0.00000052 Ry
iteration # 23 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 4.0
total cpu time spent up to now is 820.4 secs
total energy = -278.24086695 Ry
Harris-Foulkes estimate = -278.24086698 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 24 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.18E-10, avg # of iterations = 1.0
total cpu time spent up to now is 841.4 secs
total energy = -278.24086692 Ry
Harris-Foulkes estimate = -278.24086696 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 25 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.38E-11, avg # of iterations = 3.0
total cpu time spent up to now is 875.5 secs
total energy = -278.24086693 Ry
Harris-Foulkes estimate = -278.24086697 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 26 ecut= 103.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.38E-11, avg # of iterations = 4.4
total cpu time spent up to now is 909.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 15229 PWs) bands (ev):
-39.0202 -39.0202 -38.9997 -38.9997 -38.9986 -38.9986 -38.9970 -38.9970
-15.7831 -15.7831 -14.2847 -14.2847 -13.6215 -13.6215 -13.3290 -13.3290
-12.9970 -12.9970 -12.9657 -12.9657 -4.7067 -4.7067 -2.2495 -2.2495
-1.8633 -1.8633 -1.4036 -1.4036 -1.1746 -1.1746 0.0900 0.0900
0.4114 0.4114 0.4714 0.4714 1.0734 1.0734 1.4135 1.4135
1.7122 1.7122 1.9826 1.9826 2.1072 2.1072 2.2736 2.2736
2.5627 2.5627 2.6004 2.6004 2.7603 2.7603 2.7777 2.7777
7.0077 7.0077 10.2763 10.2763 11.2098 11.2098 11.9839 11.9839
12.1745 12.1745 12.7120 12.7120
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
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 0.2289 ( 15237 PWs) bands (ev):
-39.0179 -39.0179 -38.9996 -38.9996 -38.9991 -38.9991 -38.9987 -38.9987
-15.6685 -15.6685 -14.4770 -14.4770 -13.5715 -13.5715 -13.3490 -13.3490
-12.9953 -12.9953 -12.9700 -12.9700 -4.5419 -4.5419 -2.8750 -2.8750
-1.3669 -1.3669 -1.1908 -1.1908 -1.0573 -1.0573 0.2231 0.2231
0.2423 0.2423 0.3321 0.3321 1.1539 1.1539 1.5337 1.5337
1.5407 1.5407 2.1013 2.1013 2.1126 2.1126 2.2101 2.2101
2.4045 2.4045 2.5530 2.5530 2.7072 2.7072 2.8220 2.8220
7.4810 7.4810 10.0359 10.0359 11.4315 11.4315 11.8192 11.8192
12.1857 12.1857 12.4371 12.4371
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
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 0.4577 ( 15216 PWs) bands (ev):
-39.0121 -39.0121 -39.0049 -39.0049 -38.9993 -38.9993 -38.9989 -38.9989
-15.3487 -15.3487 -14.9028 -14.9028 -13.4845 -13.4845 -13.4047 -13.4047
-12.9896 -12.9896 -12.9799 -12.9799 -4.1404 -4.1404 -3.5851 -3.5851
-0.8177 -0.8177 -0.7280 -0.7280 -0.5687 -0.5687 -0.2556 -0.2556
-0.1824 -0.1824 0.3049 0.3049 1.2503 1.2503 1.3581 1.3581
1.7519 1.7519 1.7948 1.7948 2.1536 2.1536 2.1591 2.1591
2.3364 2.3364 2.4384 2.4384 2.9132 2.9132 2.9408 2.9408
8.4651 8.4651 9.4014 9.4014 11.1722 11.1722 11.3141 11.3141
12.0947 12.0947 12.4101 12.4101
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
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 0.2327-0.0000 ( 15229 PWs) bands (ev):
-39.0187 -39.0187 -39.0036 -39.0036 -38.9968 -38.9968 -38.9963 -38.9963
-15.7633 -15.7631 -14.2916 -14.2904 -13.6858 -13.6852 -13.2817 -13.2805
-13.0138 -13.0129 -12.9648 -12.9645 -4.6860 -4.6853 -2.2246 -2.2214
-1.8853 -1.8628 -1.4564 -1.4351 -1.0457 -1.0423 0.0903 0.1201
0.4319 0.4378 0.5610 0.5887 1.0995 1.1011 1.5063 1.5148
1.7353 1.7398 1.8124 1.8216 1.9772 1.9839 2.2666 2.2718
2.3965 2.3984 2.5787 2.5806 2.7197 2.7286 2.7571 2.7664
7.4245 7.4272 10.2877 10.2950 10.9265 10.9790 11.9188 11.9217
12.0207 12.0264 12.4468 12.4530
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
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 0.2327 0.2289 ( 15231 PWs) bands (ev):
-39.0166 -39.0166 -39.0029 -39.0029 -38.9987 -38.9987 -38.9971 -38.9971
-15.6496 -15.6496 -14.4782 -14.4775 -13.6283 -13.6281 -13.3134 -13.3124
-13.0114 -13.0107 -12.9713 -12.9710 -4.5287 -4.5284 -2.8589 -2.8582
-1.4352 -1.4041 -1.1456 -1.1144 -0.9361 -0.9283 0.1638 0.1728
0.2495 0.2710 0.4949 0.5221 1.1294 1.1311 1.5432 1.5515
1.5967 1.6017 1.8733 1.8788 2.0038 2.0100 2.2393 2.2417
2.3063 2.3119 2.5909 2.5983 2.6631 2.6732 2.8131 2.8220
7.8020 7.8030 10.0650 10.0689 10.8939 10.9437 11.7434 11.7587
11.9843 11.9924 12.3011 12.3120
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
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 0.2327 0.4577 ( 15217 PWs) bands (ev):
-39.0110 -39.0110 -39.0042 -39.0042 -39.0011 -39.0011 -38.9989 -38.9989
-15.3334 -15.3333 -14.8943 -14.8940 -13.5164 -13.5163 -13.4002 -13.3997
-13.0023 -13.0019 -12.9866 -12.9864 -4.1341 -4.1339 -3.5737 -3.5734
-0.8369 -0.8157 -0.6524 -0.6362 -0.5517 -0.5317 -0.2115 -0.2013
-0.0666 -0.0585 0.3498 0.3574 1.2410 1.2461 1.4153 1.4216
1.5436 1.5495 1.7294 1.7330 2.1279 2.1312 2.1752 2.1784
2.3245 2.3288 2.4563 2.4584 2.8252 2.8293 2.9088 2.9109
8.6682 8.6691 9.5261 9.5272 10.7495 10.7725 11.0832 11.0968
11.9057 11.9276 11.9677 11.9884
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
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 0.4653-0.0000 ( 15227 PWs) bands (ev):
-39.0147 -39.0147 -39.0091 -39.0091 -38.9962 -38.9962 -38.9953 -38.9953
-15.7294 -15.7293 -14.3058 -14.3050 -13.7627 -13.7622 -13.2279 -13.2271
-13.0347 -13.0342 -12.9686 -12.9682 -4.6504 -4.6499 -2.1546 -2.1526
-1.8398 -1.8135 -1.6385 -1.6136 -0.8136 -0.8112 0.1989 0.2071
0.5629 0.5864 0.7147 0.7418 1.0740 1.0752 1.2904 1.2933
1.6327 1.6343 1.7412 1.7438 1.9702 1.9711 2.0544 2.0580
2.4439 2.4541 2.5124 2.5252 2.6569 2.6669 2.7780 2.7870
8.2003 8.2039 9.8880 9.8904 10.5946 10.6098 11.5750 11.5789
11.7878 11.7934 12.3046 12.3123
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
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 0.4653 0.2289 ( 15230 PWs) bands (ev):
-39.0129 -39.0129 -39.0078 -39.0078 -38.9979 -38.9979 -38.9967 -38.9967
-15.6177 -15.6176 -14.4814 -14.4809 -13.6993 -13.6990 -13.2741 -13.2733
-13.0334 -13.0329 -12.9774 -12.9771 -4.5060 -4.5057 -2.8198 -2.8195
-1.4294 -1.4105 -1.1630 -1.1444 -0.7251 -0.7206 0.1147 0.1189
0.4717 0.4876 0.7156 0.7302 1.0295 1.0346 1.3149 1.3164
1.5624 1.5641 1.6388 1.6457 2.0218 2.0280 2.1599 2.1619
2.4593 2.4666 2.4755 2.4781 2.6744 2.6817 2.7863 2.7948
8.3847 8.3861 9.7840 9.7858 10.6562 10.6739 11.2020 11.2196
11.6483 11.6552 12.0822 12.1006
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
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 0.4653 0.4577 ( 15235 PWs) bands (ev):
-39.0082 -39.0082 -39.0045 -39.0045 -39.0024 -39.0024 -39.0001 -39.0001
-15.3076 -15.3076 -14.8803 -14.8801 -13.5604 -13.5603 -13.4004 -13.4000
-13.0213 -13.0209 -12.9988 -12.9986 -4.1207 -4.1203 -3.5482 -3.5478
-0.8177 -0.7999 -0.6393 -0.6206 -0.4099 -0.3978 -0.1477 -0.1351
0.1355 0.1516 0.4723 0.4787 1.0938 1.1021 1.2801 1.2866
1.4989 1.5044 1.5765 1.5810 2.1925 2.1938 2.2808 2.2859
2.3383 2.3443 2.5102 2.5128 2.6539 2.6582 2.7764 2.7782
8.9710 8.9728 9.6029 9.6041 10.5574 10.5662 10.7893 10.7994
11.2458 11.2593 11.4300 11.4527
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1189-0.0000 ( 15229 PWs) bands (ev):
-39.0187 -39.0187 -39.0036 -39.0036 -38.9968 -38.9968 -38.9963 -38.9963
-15.7633 -15.7631 -14.2916 -14.2904 -13.6858 -13.6852 -13.2817 -13.2805
-13.0138 -13.0129 -12.9648 -12.9645 -4.6860 -4.6853 -2.2246 -2.2214
-1.8853 -1.8628 -1.4564 -1.4351 -1.0457 -1.0423 0.0903 0.1201
0.4319 0.4378 0.5610 0.5887 1.0995 1.1011 1.5063 1.5148
1.7353 1.7398 1.8124 1.8216 1.9772 1.9839 2.2666 2.2718
2.3965 2.3984 2.5787 2.5806 2.7197 2.7286 2.7571 2.7664
7.4245 7.4272 10.2877 10.2950 10.9265 10.9790 11.9188 11.9217
12.0207 12.0264 12.4468 12.4530
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1189 0.2289 ( 15231 PWs) bands (ev):
-39.0166 -39.0166 -39.0029 -39.0029 -38.9987 -38.9987 -38.9971 -38.9971
-15.6496 -15.6496 -14.4782 -14.4775 -13.6283 -13.6281 -13.3134 -13.3124
-13.0114 -13.0107 -12.9713 -12.9710 -4.5287 -4.5284 -2.8589 -2.8582
-1.4352 -1.4041 -1.1456 -1.1144 -0.9361 -0.9283 0.1638 0.1728
0.2495 0.2710 0.4949 0.5221 1.1294 1.1311 1.5432 1.5515
1.5967 1.6017 1.8733 1.8788 2.0038 2.0100 2.2393 2.2417
2.3063 2.3119 2.5909 2.5983 2.6631 2.6732 2.8131 2.8220
7.8020 7.8030 10.0650 10.0689 10.8939 10.9437 11.7434 11.7587
11.9843 11.9924 12.3011 12.3120
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.1189 0.4577 ( 15217 PWs) bands (ev):
-39.0110 -39.0110 -39.0042 -39.0042 -39.0011 -39.0011 -38.9989 -38.9989
-15.3334 -15.3333 -14.8943 -14.8940 -13.5164 -13.5163 -13.4002 -13.3997
-13.0023 -13.0019 -12.9866 -12.9864 -4.1341 -4.1339 -3.5737 -3.5734
-0.8369 -0.8157 -0.6524 -0.6362 -0.5517 -0.5317 -0.2115 -0.2013
-0.0666 -0.0585 0.3498 0.3574 1.2410 1.2461 1.4153 1.4216
1.5436 1.5495 1.7294 1.7330 2.1279 2.1312 2.1752 2.1784
2.3245 2.3288 2.4563 2.4584 2.8252 2.8293 2.9088 2.9109
8.6682 8.6691 9.5261 9.5272 10.7495 10.7725 11.0832 11.0968
11.9057 11.9276 11.9677 11.9884
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3515-0.0000 ( 15247 PWs) bands (ev):
-39.0151 -39.0151 -39.0087 -39.0087 -38.9964 -38.9964 -38.9952 -38.9952
-15.7332 -15.7331 -14.3049 -14.3038 -13.7588 -13.7581 -13.2246 -13.2241
-13.0517 -13.0515 -12.9507 -12.9506 -4.6516 -4.6511 -2.1434 -2.1423
-1.8601 -1.8325 -1.5946 -1.5683 -0.9674 -0.9666 0.3349 0.3690
0.3755 0.3779 0.7924 0.8257 1.0560 1.0568 1.4147 1.4241
1.6507 1.6510 1.7795 1.7867 1.8350 1.8389 2.1134 2.1207
2.3982 2.4078 2.5449 2.5522 2.6312 2.6375 2.8381 2.8506
8.0165 8.0197 9.9788 9.9807 10.6260 10.6482 11.6355 11.6424
11.6861 11.7122 12.5120 12.5131
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3515 0.2289 ( 15236 PWs) bands (ev):
-39.0133 -39.0133 -39.0074 -39.0074 -38.9981 -38.9981 -38.9965 -38.9965
-15.6213 -15.6213 -14.4816 -14.4810 -13.6957 -13.6954 -13.2738 -13.2733
-13.0434 -13.0433 -12.9617 -12.9617 -4.5053 -4.5052 -2.8178 -2.8178
-1.4252 -1.3991 -1.1204 -1.0944 -0.8909 -0.8896 0.1587 0.1613
0.3638 0.3894 0.7280 0.7529 1.1282 1.1284 1.3738 1.3855
1.6144 1.6241 1.6276 1.6293 1.9381 1.9440 2.1746 2.1787
2.3963 2.4046 2.5710 2.5765 2.5990 2.6009 2.8610 2.8698
8.2481 8.2493 9.8010 9.8017 10.6880 10.7126 11.4556 11.4595
11.5532 11.5573 12.2478 12.2481
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.3515 0.4577 ( 15247 PWs) bands (ev):
-39.0086 -39.0086 -39.0040 -39.0040 -39.0028 -39.0028 -38.9998 -38.9998
-15.3106 -15.3106 -14.8822 -14.8820 -13.5590 -13.5589 -13.4013 -13.4010
-13.0204 -13.0204 -12.9892 -12.9892 -4.1186 -4.1183 -3.5469 -3.5467
-0.7249 -0.7010 -0.6551 -0.6535 -0.5056 -0.4887 -0.2667 -0.2653
0.1037 0.1074 0.4383 0.4422 1.3124 1.3128 1.3420 1.3511
1.5149 1.5161 1.5272 1.5295 2.1166 2.1210 2.2888 2.2916
2.2969 2.2988 2.4540 2.4554 2.7098 2.7139 2.8669 2.8681
8.9022 8.9078 9.5552 9.5556 10.5422 10.5537 10.8020 10.8045
11.5211 11.5239 11.8000 11.8012
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5842-0.0000 ( 15236 PWs) bands (ev):
-39.0139 -39.0139 -39.0099 -39.0099 -38.9964 -38.9964 -38.9952 -38.9952
-15.7234 -15.7233 -14.3069 -14.3067 -13.7656 -13.7654 -13.2145 -13.2132
-13.0899 -13.0882 -12.9372 -12.9369 -4.6454 -4.6450 -2.1644 -2.1631
-1.7816 -1.7686 -1.6529 -1.6411 -0.7551 -0.7531 0.3056 0.3116
0.5961 0.6167 0.6774 0.7052 0.9297 0.9329 1.2866 1.2934
1.5236 1.5270 1.7987 1.8050 1.9478 1.9586 2.1142 2.1257
2.3565 2.3642 2.5011 2.5142 2.6463 2.6527 2.8680 2.8753
8.4015 8.4056 9.7652 9.7682 10.5414 10.5466 11.2786 11.2860
11.7906 11.8133 12.3166 12.3467
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5842 0.2289 ( 15230 PWs) bands (ev):
-39.0121 -39.0121 -39.0085 -39.0085 -38.9977 -38.9977 -38.9969 -38.9969
-15.6119 -15.6119 -14.4809 -14.4808 -13.7022 -13.7020 -13.2638 -13.2630
-13.0790 -13.0780 -12.9540 -12.9538 -4.5038 -4.5034 -2.8167 -2.8165
-1.3740 -1.3691 -1.1573 -1.1532 -0.6865 -0.6838 0.1709 0.1746
0.4388 0.4461 0.7360 0.7464 0.9563 0.9594 1.3080 1.3189
1.5246 1.5284 1.6448 1.6516 1.9962 2.0008 2.2041 2.2109
2.3688 2.3738 2.5246 2.5341 2.6728 2.6803 2.8210 2.8290
8.4875 8.4951 9.6651 9.6705 10.6279 10.6369 11.1181 11.1284
11.5543 11.5628 12.0986 12.1025
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.5842 0.4577 ( 15240 PWs) bands (ev):
-39.0074 -39.0074 -39.0051 -39.0051 -39.0017 -39.0017 -39.0009 -39.0009
-15.3028 -15.3028 -14.8773 -14.8772 -13.5613 -13.5612 -13.3965 -13.3962
-13.0442 -13.0439 -12.9960 -12.9960 -4.1193 -4.1191 -3.5442 -3.5439
-0.7411 -0.7294 -0.5851 -0.5784 -0.4281 -0.4117 -0.1510 -0.1422
0.0851 0.0931 0.5157 0.5264 1.1029 1.1073 1.2930 1.2997
1.4785 1.4871 1.5257 1.5275 2.2267 2.2291 2.3109 2.3150
2.4133 2.4176 2.4897 2.4942 2.5989 2.6013 2.7162 2.7188
8.9441 8.9550 9.5184 9.5191 10.4931 10.5044 10.7702 10.7811
11.1332 11.1433 11.5032 11.5182
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3464 0.0000 ( 15230 PWs) bands (ev):
-39.0179 -39.0179 -39.0043 -39.0043 -38.9973 -38.9973 -38.9958 -38.9958
-15.7480 -15.7479 -14.2939 -14.2930 -13.7013 -13.7008 -13.2651 -13.2622
-13.0818 -13.0787 -12.9339 -12.9338 -4.6769 -4.6762 -2.2773 -2.2735
-1.8138 -1.7928 -1.4971 -1.4778 -0.6858 -0.6845 0.1392 0.1499
0.3972 0.4010 0.5587 0.5629 1.1219 1.1222 1.4113 1.4166
1.6178 1.6216 1.7033 1.7100 2.0547 2.0622 2.2095 2.2229
2.2942 2.3020 2.4970 2.5134 2.7394 2.7469 2.7732 2.7818
7.9547 7.9595 10.2018 10.2079 10.8666 10.9040 11.5325 11.5340
11.8843 11.8901 12.0928 12.1133
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3464 0.2289 ( 15230 PWs) bands (ev):
-39.0158 -39.0158 -39.0036 -39.0036 -38.9984 -38.9984 -38.9975 -38.9975
-15.6351 -15.6350 -14.4766 -14.4760 -13.6416 -13.6414 -13.2969 -13.2949
-13.0741 -13.0720 -12.9514 -12.9513 -4.5272 -4.5267 -2.8697 -2.8687
-1.3830 -1.3559 -1.1669 -1.1400 -0.5970 -0.5951 0.1332 0.1364
0.3157 0.3249 0.5399 0.5495 1.0355 1.0385 1.3460 1.3549
1.6469 1.6563 1.7196 1.7295 2.0377 2.0427 2.2007 2.2099
2.3876 2.3938 2.4588 2.4703 2.7244 2.7292 2.7597 2.7636
8.1945 8.1985 9.9446 9.9482 10.8651 10.8989 11.3516 11.3689
11.6479 11.6636 12.0236 12.0320
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.3464 0.4577 ( 15246 PWs) bands (ev):
-39.0103 -39.0103 -39.0036 -39.0036 -39.0017 -39.0017 -38.9995 -38.9995
-15.3211 -15.3210 -14.8864 -14.8862 -13.5209 -13.5207 -13.3918 -13.3910
-13.0431 -13.0422 -12.9949 -12.9947 -4.1388 -4.1386 -3.5767 -3.5763
-0.8208 -0.8030 -0.6058 -0.5898 -0.3696 -0.3609 -0.0829 -0.0724
0.0462 0.0616 0.4532 0.4686 1.0108 1.0170 1.1607 1.1699
1.6036 1.6077 1.7147 1.7205 2.1362 2.1396 2.2521 2.2580
2.3856 2.3927 2.4563 2.4577 2.6931 2.6958 2.7760 2.7770
8.8574 8.8621 9.5489 9.5522 10.6057 10.6221 10.8473 10.8621
11.3188 11.3366 11.5707 11.5905
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1138-0.0000 ( 15275 PWs) bands (ev):
-39.0197 -39.0197 -39.0001 -39.0001 -38.9992 -38.9992 -38.9964 -38.9964
-15.7719 -15.7718 -14.2860 -14.2857 -13.6383 -13.6379 -13.3167 -13.3142
-13.0442 -13.0416 -12.9432 -12.9432 -4.7006 -4.7005 -2.3102 -2.3050
-1.8223 -1.8196 -1.4269 -1.4247 -0.8864 -0.8831 0.1404 0.1477
0.2594 0.2601 0.5197 0.5236 1.1337 1.1362 1.5245 1.5256
1.5860 1.5910 1.8460 1.8536 2.1314 2.1369 2.1987 2.2016
2.4536 2.4550 2.5745 2.5812 2.6849 2.6880 2.7791 2.7831
7.4057 7.4087 10.3553 10.3581 11.2266 11.2280 11.9754 11.9791
12.0862 12.1112 12.1247 12.1306
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1138 0.2289 ( 15224 PWs) bands (ev):
-39.0175 -39.0175 -39.0000 -39.0000 -38.9995 -38.9995 -38.9983 -38.9983
-15.6577 -15.6576 -14.4756 -14.4754 -13.5854 -13.5852 -13.3372 -13.3352
-13.0390 -13.0370 -12.9558 -12.9558 -4.5417 -4.5416 -2.8930 -2.8915
-1.3610 -1.3609 -1.1950 -1.1927 -0.7757 -0.7746 0.1510 0.1510
0.3086 0.3095 0.3641 0.3710 1.1065 1.1070 1.4667 1.4730
1.6546 1.6593 1.8349 1.8390 2.0841 2.0878 2.1908 2.1908
2.4816 2.4887 2.4994 2.5016 2.6908 2.6929 2.7556 2.7591
7.7876 7.7890 10.0646 10.0655 11.3702 11.3879 11.5195 11.5323
12.0357 12.0470 12.0649 12.0691
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.1138 0.4577 ( 15208 PWs) bands (ev):
-39.0117 -39.0117 -39.0045 -39.0045 -38.9997 -38.9997 -38.9993 -38.9993
-15.3395 -15.3395 -14.8968 -14.8967 -13.4892 -13.4891 -13.3985 -13.3977
-13.0193 -13.0184 -12.9867 -12.9864 -4.1465 -4.1465 -3.5927 -3.5924
-0.8541 -0.8531 -0.6027 -0.5972 -0.4688 -0.4639 -0.2148 -0.2143
-0.0229 -0.0146 0.3423 0.3551 1.1306 1.1360 1.2616 1.2692
1.7063 1.7074 1.7616 1.7661 2.0842 2.0844 2.1924 2.1927
2.4036 2.4068 2.4186 2.4193 2.8241 2.8243 2.8591 2.8599
8.6537 8.6538 9.4961 9.4964 10.9011 10.9170 11.0013 11.0219
11.8346 11.8353 11.9142 11.9167
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2378-0.0000 ( 15227 PWs) bands (ev):
-39.0147 -39.0147 -39.0091 -39.0091 -38.9962 -38.9962 -38.9953 -38.9953
-15.7294 -15.7293 -14.3058 -14.3050 -13.7627 -13.7622 -13.2279 -13.2271
-13.0347 -13.0342 -12.9686 -12.9682 -4.6504 -4.6499 -2.1546 -2.1526
-1.8398 -1.8135 -1.6385 -1.6136 -0.8136 -0.8112 0.1989 0.2071
0.5629 0.5864 0.7147 0.7418 1.0740 1.0752 1.2904 1.2933
1.6327 1.6343 1.7412 1.7438 1.9702 1.9711 2.0544 2.0580
2.4439 2.4541 2.5124 2.5252 2.6569 2.6669 2.7780 2.7870
8.2003 8.2039 9.8880 9.8904 10.5946 10.6098 11.5750 11.5789
11.7878 11.7934 12.3046 12.3123
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2378 0.2289 ( 15230 PWs) bands (ev):
-39.0129 -39.0129 -39.0078 -39.0078 -38.9979 -38.9979 -38.9967 -38.9967
-15.6177 -15.6176 -14.4814 -14.4809 -13.6993 -13.6990 -13.2741 -13.2733
-13.0334 -13.0329 -12.9774 -12.9771 -4.5060 -4.5057 -2.8198 -2.8195
-1.4294 -1.4105 -1.1630 -1.1444 -0.7251 -0.7206 0.1147 0.1189
0.4717 0.4876 0.7156 0.7302 1.0295 1.0346 1.3149 1.3164
1.5624 1.5641 1.6388 1.6457 2.0218 2.0280 2.1599 2.1619
2.4593 2.4666 2.4755 2.4781 2.6744 2.6817 2.7863 2.7948
8.3847 8.3861 9.7840 9.7858 10.6562 10.6739 11.2020 11.2196
11.6483 11.6552 12.0822 12.1006
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.2378 0.4577 ( 15235 PWs) bands (ev):
-39.0082 -39.0082 -39.0045 -39.0045 -39.0024 -39.0024 -39.0001 -39.0001
-15.3076 -15.3076 -14.8803 -14.8801 -13.5604 -13.5603 -13.4004 -13.4000
-13.0213 -13.0209 -12.9988 -12.9986 -4.1207 -4.1203 -3.5482 -3.5478
-0.8177 -0.7999 -0.6393 -0.6206 -0.4099 -0.3978 -0.1477 -0.1351
0.1355 0.1516 0.4723 0.4787 1.0938 1.1021 1.2801 1.2866
1.4989 1.5044 1.5765 1.5810 2.1925 2.1938 2.2808 2.2859
2.3383 2.3443 2.5102 2.5128 2.6539 2.6582 2.7764 2.7782
8.9710 8.9728 9.6029 9.6041 10.5574 10.5662 10.7893 10.7994
11.2458 11.2593 11.4300 11.4527
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4704-0.0000 ( 15236 PWs) bands (ev):
-39.0139 -39.0139 -39.0099 -39.0099 -38.9964 -38.9964 -38.9952 -38.9952
-15.7234 -15.7233 -14.3069 -14.3067 -13.7656 -13.7654 -13.2145 -13.2132
-13.0899 -13.0882 -12.9372 -12.9369 -4.6454 -4.6450 -2.1644 -2.1631
-1.7816 -1.7686 -1.6529 -1.6411 -0.7551 -0.7531 0.3056 0.3116
0.5961 0.6167 0.6774 0.7052 0.9297 0.9329 1.2866 1.2934
1.5236 1.5270 1.7987 1.8050 1.9478 1.9586 2.1142 2.1257
2.3565 2.3642 2.5011 2.5142 2.6463 2.6527 2.8680 2.8753
8.4015 8.4056 9.7652 9.7682 10.5414 10.5466 11.2786 11.2860
11.7906 11.8133 12.3166 12.3467
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4704 0.2289 ( 15230 PWs) bands (ev):
-39.0121 -39.0121 -39.0085 -39.0085 -38.9977 -38.9977 -38.9969 -38.9969
-15.6119 -15.6119 -14.4809 -14.4808 -13.7022 -13.7020 -13.2638 -13.2630
-13.0790 -13.0780 -12.9540 -12.9538 -4.5038 -4.5034 -2.8167 -2.8165
-1.3740 -1.3691 -1.1573 -1.1532 -0.6864 -0.6838 0.1709 0.1746
0.4388 0.4461 0.7360 0.7464 0.9563 0.9594 1.3080 1.3189
1.5246 1.5284 1.6448 1.6516 1.9962 2.0008 2.2041 2.2109
2.3688 2.3738 2.5246 2.5341 2.6728 2.6803 2.8210 2.8290
8.4875 8.4951 9.6651 9.6705 10.6279 10.6369 11.1181 11.1284
11.5543 11.5628 12.0986 12.1026
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.4704 0.4577 ( 15240 PWs) bands (ev):
-39.0074 -39.0074 -39.0051 -39.0051 -39.0017 -39.0017 -39.0009 -39.0009
-15.3028 -15.3028 -14.8773 -14.8772 -13.5613 -13.5612 -13.3965 -13.3962
-13.0442 -13.0439 -12.9960 -12.9960 -4.1193 -4.1191 -3.5442 -3.5439
-0.7411 -0.7294 -0.5851 -0.5784 -0.4281 -0.4117 -0.1510 -0.1422
0.0851 0.0931 0.5157 0.5264 1.1029 1.1073 1.2930 1.2997
1.4785 1.4871 1.5257 1.5275 2.2267 2.2291 2.3109 2.3150
2.4133 2.4176 2.4897 2.4942 2.5989 2.6013 2.7162 2.7188
8.9441 8.9550 9.5184 9.5191 10.4931 10.5044 10.7702 10.7811
11.1332 11.1433 11.5032 11.5182
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.7031-0.0000 ( 15238 PWs) bands (ev):
-39.0174 -39.0174 -39.0048 -39.0048 -38.9976 -38.9976 -38.9955 -38.9955
-15.7385 -15.7384 -14.2954 -14.2947 -13.7091 -13.7086 -13.2313 -13.2308
-13.1485 -13.1481 -12.9115 -12.9114 -4.6699 -4.6691 -2.2982 -2.2969
-1.7459 -1.7275 -1.5103 -1.4935 -0.5460 -0.5443 0.2210 0.2237
0.4639 0.4758 0.5433 0.5481 0.9078 0.9101 1.3863 1.3883
1.5228 1.5252 1.8697 1.8727 1.9081 1.9124 2.2560 2.2733
2.2833 2.2861 2.3738 2.3897 2.7449 2.7459 2.8588 2.8594
8.3021 8.3073 10.0917 10.0937 10.8197 10.8395 11.0098 11.0136
11.6340 11.6419 12.3324 12.3630
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.7031 0.2289 ( 15222 PWs) bands (ev):
-39.0153 -39.0153 -39.0041 -39.0041 -38.9983 -38.9983 -38.9976 -38.9976
-15.6260 -15.6259 -14.4757 -14.4752 -13.6485 -13.6483 -13.2733 -13.2730
-13.1279 -13.1277 -12.9363 -12.9362 -4.5247 -4.5242 -2.8707 -2.8706
-1.3158 -1.2923 -1.1528 -1.1297 -0.4814 -0.4801 0.1761 0.1774
0.2896 0.2945 0.6087 0.6093 0.8757 0.8773 1.3363 1.3378
1.5564 1.5617 1.8053 1.8102 2.0569 2.0598 2.2222 2.2351
2.2707 2.2722 2.3823 2.3956 2.7614 2.7671 2.8081 2.8131
8.4209 8.4281 9.8095 9.8104 10.8436 10.8640 11.0073 11.0090
11.4624 11.4684 12.0033 12.0164
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.7031 0.4577 ( 15271 PWs) bands (ev):
-39.0098 -39.0098 -39.0031 -39.0031 -39.0023 -39.0023 -39.0001 -39.0001
-15.3134 -15.3134 -14.8815 -14.8813 -13.5229 -13.5228 -13.3836 -13.3834
-13.0721 -13.0721 -12.9990 -12.9990 -4.1391 -4.1391 -3.5747 -3.5745
-0.7509 -0.7365 -0.5386 -0.5300 -0.2899 -0.2897 -0.0297 -0.0295
-0.0110 -0.0088 0.5073 0.5116 0.9415 0.9417 1.1553 1.1558
1.5828 1.5847 1.6925 1.6939 2.1925 2.1954 2.3447 2.3467
2.3566 2.3599 2.4070 2.4119 2.5914 2.5941 2.7442 2.7465
8.9083 8.9192 9.4741 9.4771 10.5077 10.5207 10.7123 10.7281
11.1546 11.1551 11.6369 11.6372
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.2276 0.0000 ( 15230 PWs) bands (ev):
-39.0189 -39.0189 -39.0009 -39.0009 -38.9997 -38.9997 -38.9958 -38.9958
-15.7533 -15.7533 -14.2882 -14.2880 -13.6617 -13.6615 -13.2735 -13.2702
-13.1404 -13.1371 -12.9098 -12.9098 -4.6887 -4.6886 -2.3690 -2.3666
-1.7123 -1.7109 -1.4515 -1.4504 -0.4494 -0.4493 0.0587 0.0609
0.3399 0.3481 0.5147 0.5175 1.1086 1.1159 1.2905 1.2918
1.6869 1.6885 1.7500 1.7501 2.0110 2.0135 2.2159 2.2174
2.3274 2.3283 2.3842 2.3862 2.7773 2.7773 2.7949 2.7957
8.0911 8.0940 10.4035 10.4045 11.1162 11.1316 11.1697 11.1808
11.3551 11.3573 12.1476 12.1482
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.2276 0.2289 ( 15235 PWs) bands (ev):
-39.0167 -39.0167 -39.0007 -39.0007 -38.9999 -38.9999 -38.9980 -38.9980
-15.6399 -15.6399 -14.4733 -14.4732 -13.6054 -13.6053 -13.3009 -13.2989
-13.1238 -13.1217 -12.9350 -12.9350 -4.5392 -4.5391 -2.9086 -2.9078
-1.2690 -1.2684 -1.1756 -1.1747 -0.3664 -0.3646 0.0429 0.0450
0.2817 0.2838 0.4959 0.5067 1.0541 1.0629 1.1846 1.1849
1.7003 1.7005 1.8566 1.8588 2.1070 2.1088 2.1203 2.1237
2.3135 2.3170 2.3489 2.3500 2.7189 2.7209 2.8257 2.8269
8.3046 8.3062 9.9660 9.9662 11.0225 11.0492 11.2046 11.2318
11.3749 11.3877 12.0827 12.0853
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000-0.2276 0.4577 ( 15275 PWs) bands (ev):
-39.0109 -39.0109 -39.0038 -39.0038 -39.0004 -39.0004 -39.0000 -39.0000
-15.3245 -15.3245 -14.8871 -14.8870 -13.4958 -13.4958 -13.3830 -13.3824
-13.0713 -13.0706 -12.9985 -12.9983 -4.1526 -4.1526 -3.5980 -3.5978
-0.7814 -0.7800 -0.5693 -0.5686 -0.1722 -0.1636 -0.1259 -0.1179
0.0832 0.0925 0.4638 0.4798 0.9443 0.9529 0.9846 0.9866
1.7054 1.7063 1.8236 1.8262 2.0598 2.0621 2.2590 2.2604
2.3359 2.3382 2.3986 2.4002 2.6456 2.6463 2.8010 2.8013
8.9203 8.9205 9.5108 9.5109 10.5827 10.5923 10.7344 10.7431
11.2977 11.3044 11.6915 11.6938
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0051-0.0000 ( 15230 PWs) bands (ev):
-39.0179 -39.0179 -39.0043 -39.0043 -38.9973 -38.9973 -38.9958 -38.9958
-15.7480 -15.7479 -14.2939 -14.2930 -13.7013 -13.7008 -13.2651 -13.2622
-13.0818 -13.0787 -12.9339 -12.9338 -4.6769 -4.6762 -2.2773 -2.2735
-1.8138 -1.7928 -1.4971 -1.4778 -0.6858 -0.6845 0.1392 0.1499
0.3972 0.4010 0.5587 0.5629 1.1219 1.1222 1.4113 1.4166
1.6178 1.6216 1.7033 1.7100 2.0547 2.0622 2.2095 2.2229
2.2942 2.3020 2.4970 2.5134 2.7394 2.7469 2.7732 2.7818
7.9547 7.9595 10.2018 10.2079 10.8666 10.9040 11.5325 11.5340
11.8843 11.8901 12.0928 12.1133
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0051 0.2289 ( 15230 PWs) bands (ev):
-39.0158 -39.0158 -39.0036 -39.0036 -38.9984 -38.9984 -38.9975 -38.9975
-15.6351 -15.6350 -14.4766 -14.4760 -13.6416 -13.6414 -13.2969 -13.2949
-13.0741 -13.0720 -12.9514 -12.9513 -4.5272 -4.5267 -2.8697 -2.8687
-1.3830 -1.3559 -1.1669 -1.1400 -0.5970 -0.5951 0.1332 0.1364
0.3157 0.3249 0.5399 0.5495 1.0355 1.0385 1.3460 1.3549
1.6469 1.6563 1.7196 1.7295 2.0377 2.0427 2.2007 2.2099
2.3876 2.3938 2.4588 2.4703 2.7244 2.7292 2.7597 2.7636
8.1945 8.1985 9.9446 9.9482 10.8651 10.8989 11.3516 11.3689
11.6479 11.6636 12.0236 12.0320
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.4000 0.0051 0.4577 ( 15246 PWs) bands (ev):
-39.0103 -39.0103 -39.0036 -39.0036 -39.0017 -39.0017 -38.9995 -38.9995
-15.3211 -15.3210 -14.8864 -14.8862 -13.5209 -13.5207 -13.3918 -13.3910
-13.0431 -13.0422 -12.9949 -12.9947 -4.1388 -4.1386 -3.5767 -3.5763
-0.8208 -0.8030 -0.6058 -0.5898 -0.3696 -0.3609 -0.0829 -0.0724
0.0462 0.0616 0.4532 0.4686 1.0108 1.0170 1.1607 1.1699
1.6036 1.6077 1.7147 1.7205 2.1362 2.1396 2.2521 2.2580
2.3856 2.3927 2.4563 2.4577 2.6931 2.6958 2.7760 2.7770
8.8574 8.8621 9.5489 9.5522 10.6057 10.6221 10.8473 10.8621
11.3188 11.3366 11.5707 11.5905
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
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 6.2659 ev
! total energy = -278.24086695 Ry
Harris-Foulkes estimate = -278.24086695 Ry
estimated scf accuracy < 4.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -106.82549862 Ry
hartree contribution = 77.69223133 Ry
xc contribution = -73.39607106 Ry
ewald contribution = -175.71152860 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 26 iterations
Writing output data file Li2GeO3.save
init_run : 16.84s CPU 37.06s WALL ( 1 calls)
electrons : 828.95s CPU 843.19s WALL ( 1 calls)
Called by init_run:
wfcinit : 14.22s CPU 17.61s WALL ( 1 calls)
potinit : 0.41s CPU 2.36s WALL ( 1 calls)
Called by electrons:
c_bands : 723.68s CPU 734.27s WALL ( 26 calls)
sum_band : 100.09s CPU 101.20s WALL ( 26 calls)
v_of_rho : 0.52s CPU 1.59s WALL ( 27 calls)
v_h : 0.04s CPU 0.04s WALL ( 27 calls)
v_xc : 0.48s CPU 1.06s WALL ( 27 calls)
newd : 3.73s CPU 4.63s WALL ( 27 calls)
mix_rho : 0.68s CPU 1.93s WALL ( 26 calls)
Called by c_bands:
init_us_2 : 1.77s CPU 2.24s WALL ( 2067 calls)
cegterg : 702.14s CPU 712.34s WALL ( 1014 calls)
Called by sum_band:
sum_band:bec : 3.22s CPU 3.50s WALL ( 1014 calls)
addusdens : 1.64s CPU 1.64s WALL ( 26 calls)
Called by *egterg:
h_psi : 442.92s CPU 447.27s WALL ( 3847 calls)
s_psi : 32.58s CPU 32.72s WALL ( 3847 calls)
g_psi : 1.15s CPU 1.17s WALL ( 2794 calls)
cdiaghg : 111.70s CPU 111.39s WALL ( 3808 calls)
cegterg:over : 53.09s CPU 52.50s WALL ( 2794 calls)
cegterg:upda : 20.68s CPU 21.67s WALL ( 2794 calls)
cegterg:last : 10.15s CPU 10.45s WALL ( 1014 calls)
Called by h_psi:
h_psi:vloc : 363.37s CPU 365.94s WALL ( 3847 calls)
h_psi:vnl : 76.85s CPU 78.23s WALL ( 3847 calls)
add_vuspsi : 28.63s CPU 29.93s WALL ( 3847 calls)
General routines
calbec : 65.62s CPU 65.41s WALL ( 4861 calls)
fft : 0.92s CPU 2.28s WALL ( 509 calls)
fftw : 401.88s CPU 403.83s WALL ( 873944 calls)
Parallel routines
fft_scatter : 172.23s CPU 174.11s WALL ( 874453 calls)
PWSCF : 14m20.96s CPU 15m52.73s WALL
This run was terminated on: 0:44: 5 7Dec2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=