Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:34:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 71 51 14 3021 1867 272
Max 72 52 15 3024 1896 275
Sum 5125 3697 1039 217635 135247 19691
bravais-lattice index = 14
lattice parameter (alat) = 16.9527 a.u.
unit-cell volume = 3110.8068 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 2
number of electrons = 194.00
number of Kohn-Sham states= 232
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 258.0000 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)= 16.952732 celldm(2)= 1.000000 celldm(3)= 0.737265
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 0.737265 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 1.356365 )
PseudoPot. # 1 for Pb read from file:
/users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 75f9fe62f948a5acf869e43db2c29526
Pseudo is Ultrasoft + core correction, Zval = 14.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1281 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Y read from file:
/users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1223 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
Pb 14.00 207.20000 Pb( 1.00)
Y 11.00 88.90590 Y( 1.00)
24 Sym. Ops., with inversion, found (12 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 ) ( 0.3686323 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 1 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 = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -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 ) ( 0.3686323 )
isym = 5 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.3686323 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.3686323 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3686323 )
isym = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3686323 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3686323 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.3686323 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3686323 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.3686323 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.3686323 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.3686323 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 0.00 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.3390913), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 -0.6781826), wk = 0.0277778
k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667
k( 5) = ( 0.0000000 0.3849002 0.3390913), wk = 0.3333333
k( 6) = ( 0.0000000 0.3849002 -0.6781826), wk = 0.1666667
k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556
k( 8) = ( 0.3333333 0.5773503 0.3390913), wk = 0.1111111
k( 9) = ( 0.3333333 0.5773503 -0.6781826), wk = 0.0555556
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778
k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667
k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333
k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667
k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556
k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111
k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556
Dense grid: 217635 G-vectors FFT dimensions: ( 90, 90, 64)
Smooth grid: 135247 G-vectors FFT dimensions: ( 75, 75, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.69 Mb ( 476, 232)
NL pseudopotentials 1.98 Mb ( 238, 544)
Each V/rho on FFT grid 0.12 Mb ( 8100)
Each G-vector array 0.02 Mb ( 3023)
G-vector shells 0.01 Mb ( 1472)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.74 Mb ( 476, 928)
Each subspace H/S matrix 0.36 Mb ( 154, 154)
Each <psi_i|beta_j> matrix 3.85 Mb ( 544, 2, 232)
Arrays for rho mixing 0.99 Mb ( 8100, 8)
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 193.95313, renormalised to 194.00000
Starting wfc are 368 randomized atomic wfcs
total cpu time spent up to now is 10.7 secs
per-process dynamical memory: 75.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.09E-04, avg # of iterations = 3.1
total cpu time spent up to now is 40.3 secs
total energy = -1645.80022967 Ry
Harris-Foulkes estimate = -1645.93472096 Ry
estimated scf accuracy < 0.24927240 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 6.3
total cpu time spent up to now is 65.4 secs
total energy = -1645.77636816 Ry
Harris-Foulkes estimate = -1645.92217930 Ry
estimated scf accuracy < 0.29972218 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 6.2
total cpu time spent up to now is 89.1 secs
total energy = -1645.80552647 Ry
Harris-Foulkes estimate = -1645.92237178 Ry
estimated scf accuracy < 0.44386435 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-04, avg # of iterations = 4.4
total cpu time spent up to now is 107.6 secs
total energy = -1645.86635780 Ry
Harris-Foulkes estimate = -1645.87216189 Ry
estimated scf accuracy < 0.01925694 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.93E-06, avg # of iterations = 4.8
total cpu time spent up to now is 127.3 secs
total energy = -1645.86971240 Ry
Harris-Foulkes estimate = -1645.86994871 Ry
estimated scf accuracy < 0.00081677 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.21E-07, avg # of iterations = 5.8
total cpu time spent up to now is 146.5 secs
total energy = -1645.86987110 Ry
Harris-Foulkes estimate = -1645.86987687 Ry
estimated scf accuracy < 0.00001437 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.41E-09, avg # of iterations = 4.9
total cpu time spent up to now is 169.6 secs
total energy = -1645.86987959 Ry
Harris-Foulkes estimate = -1645.86988040 Ry
estimated scf accuracy < 0.00000275 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 186.3 secs
total energy = -1645.86988005 Ry
Harris-Foulkes estimate = -1645.86988008 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.77E-11, avg # of iterations = 3.1
total cpu time spent up to now is 202.1 secs
total energy = -1645.86988008 Ry
Harris-Foulkes estimate = -1645.86988008 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.43E-12, avg # of iterations = 3.9
total cpu time spent up to now is 221.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 16857 PWs) bands (ev):
-31.5589 -31.5589 -31.5443 -31.5443 -31.5397 -31.5397 -31.5397 -31.5397
-31.5328 -31.5328 -31.5328 -31.5328 -31.4298 -31.4298 -31.4295 -31.4295
-31.3720 -31.3720 -31.3720 -31.3720 -12.5619 -12.5619 -12.5576 -12.5576
-12.5400 -12.5400 -12.5318 -12.5318 -12.5280 -12.5280 -12.5202 -12.5202
-12.5165 -12.5165 -12.4816 -12.4816 -12.3797 -12.3797 -12.3538 -12.3538
-11.2041 -11.2041 -11.2011 -11.2011 -11.1821 -11.1821 -11.1497 -11.1497
-11.1432 -11.1432 -11.1400 -11.1400 -11.1293 -11.1293 -11.1177 -11.1177
-11.0975 -11.0975 -11.0902 -11.0902 -11.0846 -11.0846 -11.0381 -11.0381
-11.0278 -11.0278 -11.0003 -11.0003 -10.9944 -10.9944 -10.9588 -10.9588
-10.9474 -10.9474 -10.9395 -10.9395 -10.7777 -10.7777 -10.7728 -10.7728
-6.2612 -6.2612 -6.2604 -6.2604 -6.2576 -6.2576 -6.2493 -6.2493
-6.2464 -6.2464 -6.2444 -6.2444 -6.2390 -6.2390 -6.2379 -6.2379
-6.2372 -6.2372 -6.2275 -6.2275 -6.2267 -6.2267 -6.2244 -6.2244
-3.7377 -3.7377 -3.7338 -3.7338 -3.7257 -3.7257 -3.7256 -3.7256
-3.7228 -3.7228 -3.7167 -3.7167 -3.7132 -3.7132 -3.7129 -3.7129
-3.7035 -3.7035 -3.7031 -3.7031 -3.6974 -3.6974 -3.6945 -3.6945
-3.6902 -3.6902 -3.6899 -3.6899 -3.6893 -3.6893 -3.6665 -3.6665
-3.6644 -3.6644 -3.6562 -3.6562 1.8926 1.8926 2.8818 2.8818
2.8896 2.8896 3.4927 3.4927 3.4951 3.4951 3.5255 3.5255
7.3850 7.3850 7.9653 7.9653 8.1785 8.1785 8.4619 8.4619
8.5017 8.5017 8.5902 8.5902 9.2061 9.2061 9.2300 9.2300
9.4702 9.4702 9.7186 9.7186 10.0550 10.0550 10.2231 10.2231
10.2630 10.2630 10.3715 10.3715 10.3775 10.3775 10.5357 10.5357
10.5958 10.5958 10.8560 10.8560 10.9774 10.9774 11.0963 11.0963
11.1668 11.1668 11.2061 11.2061 11.3768 11.3768 11.7069 11.7069
11.7456 11.7456 11.8788 11.8788 11.8896 11.8896 12.2909 12.2909
12.4472 12.4472 12.6683 12.6683 12.6940 12.6940 12.7265 12.7265
12.9000 12.9000 12.9467 12.9467 12.9599 12.9599 13.9104 13.9104
13.9518 13.9518 14.2107 14.2107 14.2615 14.2615 14.5882 14.5886
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.3391 ( 16971 PWs) bands (ev):
-31.5568 -31.5568 -31.5464 -31.5464 -31.5387 -31.5387 -31.5387 -31.5387
-31.5338 -31.5338 -31.5338 -31.5338 -31.4214 -31.4214 -31.4212 -31.4212
-31.3805 -31.3805 -31.3805 -31.3805 -12.5593 -12.5593 -12.5536 -12.5536
-12.5438 -12.5438 -12.5350 -12.5350 -12.5250 -12.5250 -12.4911 -12.4911
-12.4867 -12.4867 -12.4842 -12.4842 -12.3922 -12.3922 -12.3702 -12.3702
-11.1843 -11.1843 -11.1836 -11.1836 -11.1709 -11.1709 -11.1444 -11.1444
-11.1398 -11.1398 -11.1241 -11.1241 -11.1240 -11.1240 -11.1146 -11.1146
-11.0872 -11.0872 -11.0732 -11.0732 -11.0670 -11.0670 -11.0348 -11.0348
-11.0326 -11.0326 -11.0165 -11.0165 -10.9940 -10.9940 -10.9597 -10.9597
-10.9582 -10.9582 -10.9458 -10.9458 -10.8475 -10.8475 -10.8453 -10.8453
-6.2605 -6.2605 -6.2589 -6.2589 -6.2541 -6.2541 -6.2535 -6.2535
-6.2502 -6.2502 -6.2387 -6.2387 -6.2387 -6.2387 -6.2373 -6.2373
-6.2360 -6.2360 -6.2301 -6.2301 -6.2294 -6.2294 -6.2253 -6.2253
-3.7377 -3.7377 -3.7323 -3.7323 -3.7298 -3.7298 -3.7260 -3.7260
-3.7208 -3.7208 -3.7164 -3.7164 -3.7163 -3.7163 -3.7134 -3.7134
-3.7134 -3.7134 -3.7054 -3.7054 -3.6973 -3.6973 -3.6963 -3.6963
-3.6911 -3.6911 -3.6804 -3.6804 -3.6749 -3.6749 -3.6678 -3.6678
-3.6653 -3.6653 -3.6583 -3.6583 2.0854 2.0854 2.9778 2.9778
2.9842 2.9842 3.2155 3.2155 3.4195 3.4195 3.4206 3.4206
7.6690 7.6690 7.9596 7.9596 8.2004 8.2004 8.3669 8.3669
8.4010 8.4010 8.8236 8.8236 8.9299 8.9299 9.5083 9.5083
9.6624 9.6624 9.7914 9.7914 9.9266 9.9266 10.0107 10.0107
10.1310 10.1310 10.2427 10.2427 10.3944 10.3944 10.4819 10.4819
10.5269 10.5269 10.6247 10.6247 10.9308 10.9308 11.2482 11.2482
11.2815 11.2815 11.2923 11.2923 11.6521 11.6521 11.6634 11.6634
11.8992 11.8992 11.9950 11.9950 12.0254 12.0254 12.0787 12.0787
12.6200 12.6200 12.6279 12.6279 12.6804 12.6804 12.7035 12.7035
13.2136 13.2136 13.2207 13.2207 13.7072 13.7072 13.8814 13.8814
13.9528 13.9528 14.1022 14.1022 14.1291 14.1292 14.1539 14.1540
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6782 ( 16924 PWs) bands (ev):
-31.5516 -31.5516 -31.5516 -31.5516 -31.5363 -31.5363 -31.5363 -31.5363
-31.5362 -31.5362 -31.5362 -31.5362 -31.4010 -31.4010 -31.4010 -31.4010
-31.4010 -31.4010 -31.4010 -31.4010 -12.5521 -12.5521 -12.5521 -12.5521
-12.5444 -12.5444 -12.5444 -12.5444 -12.5072 -12.5072 -12.5072 -12.5072
-12.4325 -12.4325 -12.4325 -12.4325 -12.4190 -12.4190 -12.4190 -12.4190
-11.1799 -11.1799 -11.1799 -11.1799 -11.1505 -11.1505 -11.1505 -11.1505
-11.1322 -11.1322 -11.1322 -11.1322 -11.0597 -11.0597 -11.0597 -11.0597
-11.0531 -11.0531 -11.0531 -11.0531 -11.0403 -11.0403 -11.0403 -11.0403
-11.0045 -11.0045 -11.0045 -11.0045 -10.9899 -10.9899 -10.9899 -10.9899
-10.9832 -10.9832 -10.9832 -10.9832 -10.9556 -10.9556 -10.9556 -10.9556
-6.2592 -6.2592 -6.2592 -6.2592 -6.2540 -6.2540 -6.2540 -6.2540
-6.2438 -6.2438 -6.2438 -6.2438 -6.2382 -6.2382 -6.2382 -6.2382
-6.2325 -6.2325 -6.2325 -6.2325 -6.2289 -6.2289 -6.2289 -6.2289
-3.7331 -3.7331 -3.7331 -3.7331 -3.7265 -3.7265 -3.7265 -3.7265
-3.7252 -3.7252 -3.7252 -3.7252 -3.7192 -3.7192 -3.7192 -3.7192
-3.7098 -3.7098 -3.7098 -3.7098 -3.6968 -3.6968 -3.6968 -3.6968
-3.6774 -3.6774 -3.6774 -3.6774 -3.6676 -3.6676 -3.6676 -3.6676
-3.6658 -3.6658 -3.6658 -3.6658 2.5978 2.5978 2.5978 2.5978
3.2086 3.2086 3.2086 3.2086 3.2112 3.2112 3.2112 3.2112
8.0500 8.0500 8.0500 8.0500 8.2364 8.2364 8.2364 8.2364
8.5514 8.5514 8.5514 8.5514 9.2076 9.2076 9.2076 9.2076
9.5766 9.5766 9.5766 9.5766 9.9262 9.9262 9.9262 9.9262
10.0607 10.0607 10.0607 10.0607 10.6086 10.6086 10.6086 10.6086
10.7741 10.7741 10.7741 10.7741 10.8584 10.8584 10.8584 10.8584
11.4235 11.4235 11.4235 11.4235 11.4485 11.4485 11.4485 11.4485
12.4186 12.4186 12.4186 12.4186 12.4497 12.4497 12.4497 12.4497
12.6747 12.6747 12.6747 12.6747 12.7124 12.7124 12.7124 12.7124
13.3320 13.3320 13.3320 13.3320 13.7096 13.7096 13.7096 13.7097
13.7174 13.7174 13.7174 13.7174 14.1797 14.1797 14.1797 14.1798
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9740 0.9740 0.9740 0.9740 0.8567 0.8567 0.8567 0.8567
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 16944 PWs) bands (ev):
-31.5584 -31.5584 -31.5443 -31.5443 -31.5401 -31.5401 -31.5397 -31.5397
-31.5330 -31.5330 -31.5328 -31.5328 -31.4297 -31.4297 -31.4295 -31.4295
-31.3720 -31.3720 -31.3720 -31.3720 -12.5619 -12.5619 -12.5584 -12.5584
-12.5395 -12.5395 -12.5336 -12.5336 -12.5310 -12.5310 -12.5187 -12.5187
-12.5176 -12.5176 -12.4730 -12.4730 -12.3758 -12.3758 -12.3616 -12.3616
-11.2022 -11.2022 -11.2012 -11.2012 -11.1884 -11.1884 -11.1544 -11.1544
-11.1483 -11.1483 -11.1356 -11.1356 -11.1324 -11.1324 -11.1209 -11.1209
-11.0910 -11.0910 -11.0895 -11.0895 -11.0555 -11.0555 -11.0379 -11.0379
-11.0295 -11.0295 -11.0033 -11.0033 -10.9881 -10.9881 -10.9768 -10.9768
-10.9483 -10.9483 -10.9435 -10.9435 -10.7765 -10.7765 -10.7746 -10.7746
-6.2595 -6.2595 -6.2573 -6.2573 -6.2539 -6.2539 -6.2527 -6.2527
-6.2497 -6.2497 -6.2455 -6.2455 -6.2429 -6.2429 -6.2380 -6.2380
-6.2345 -6.2345 -6.2290 -6.2290 -6.2264 -6.2264 -6.2225 -6.2225
-3.7338 -3.7338 -3.7328 -3.7328 -3.7259 -3.7259 -3.7250 -3.7250
-3.7206 -3.7206 -3.7170 -3.7170 -3.7120 -3.7120 -3.7061 -3.7061
-3.7038 -3.7038 -3.7021 -3.7021 -3.6997 -3.6997 -3.6988 -3.6988
-3.6965 -3.6965 -3.6946 -3.6946 -3.6899 -3.6899 -3.6643 -3.6643
-3.6611 -3.6611 -3.6590 -3.6590 2.1190 2.1190 2.6515 2.6515
2.7961 2.7961 3.3887 3.3887 3.4950 3.4950 3.6390 3.6390
7.5634 7.5634 8.0098 8.0098 8.1101 8.1101 8.4818 8.4818
8.6909 8.6909 8.8338 8.8338 9.2113 9.2113 9.3160 9.3160
9.4641 9.4641 9.5503 9.5503 9.7102 9.7102 9.9222 9.9222
10.1312 10.1312 10.1719 10.1719 10.3678 10.3678 10.5383 10.5383
10.6167 10.6167 10.6951 10.6951 10.9142 10.9142 11.1290 11.1290
11.1812 11.1812 11.5405 11.5405 11.5682 11.5682 11.6813 11.6813
11.7501 11.7501 12.1264 12.1264 12.1458 12.1458 12.2420 12.2420
12.5572 12.5572 12.5968 12.5968 12.8280 12.8280 12.8502 12.8502
12.9353 12.9353 13.0165 13.0165 13.4194 13.4194 13.5159 13.5159
13.6697 13.6697 14.0525 14.0525 14.0952 14.0952 14.2113 14.2115
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0069 0.0069 0.0009 0.0009 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3391 ( 16933 PWs) bands (ev):
-31.5563 -31.5563 -31.5463 -31.5463 -31.5390 -31.5390 -31.5387 -31.5387
-31.5339 -31.5339 -31.5339 -31.5339 -31.4213 -31.4213 -31.4212 -31.4212
-31.3805 -31.3805 -31.3805 -31.3805 -12.5588 -12.5588 -12.5557 -12.5557
-12.5430 -12.5430 -12.5377 -12.5377 -12.5230 -12.5230 -12.4891 -12.4891
-12.4866 -12.4866 -12.4810 -12.4810 -12.3890 -12.3890 -12.3770 -12.3770
-11.1874 -11.1874 -11.1821 -11.1821 -11.1657 -11.1657 -11.1480 -11.1480
-11.1403 -11.1403 -11.1288 -11.1288 -11.1220 -11.1220 -11.1103 -11.1103
-11.0910 -11.0910 -11.0784 -11.0784 -11.0519 -11.0519 -11.0401 -11.0401
-11.0279 -11.0279 -11.0092 -11.0092 -10.9879 -10.9879 -10.9762 -10.9762
-10.9583 -10.9583 -10.9508 -10.9508 -10.8468 -10.8468 -10.8450 -10.8450
-6.2581 -6.2581 -6.2569 -6.2569 -6.2552 -6.2552 -6.2511 -6.2511
-6.2481 -6.2481 -6.2452 -6.2452 -6.2440 -6.2440 -6.2375 -6.2375
-6.2330 -6.2330 -6.2310 -6.2310 -6.2281 -6.2281 -6.2245 -6.2245
-3.7350 -3.7350 -3.7325 -3.7325 -3.7283 -3.7283 -3.7233 -3.7233
-3.7223 -3.7223 -3.7201 -3.7201 -3.7150 -3.7150 -3.7129 -3.7129
-3.7096 -3.7096 -3.7052 -3.7052 -3.7008 -3.7008 -3.6998 -3.6998
-3.6877 -3.6877 -3.6832 -3.6832 -3.6779 -3.6779 -3.6658 -3.6658
-3.6628 -3.6628 -3.6605 -3.6605 2.2980 2.2980 2.7775 2.7775
2.8824 2.8824 3.3255 3.3255 3.3273 3.3273 3.4265 3.4265
7.6630 7.6630 7.9579 7.9579 8.0581 8.0581 8.2227 8.2227
8.6654 8.6654 9.0759 9.0759 9.2338 9.2338 9.3395 9.3395
9.5147 9.5147 9.7212 9.7212 9.8433 9.8433 10.0348 10.0348
10.1296 10.1296 10.1775 10.1775 10.2794 10.2794 10.5796 10.5796
10.5993 10.5993 10.6839 10.6839 10.8465 10.8465 10.9958 10.9958
11.3387 11.3387 11.5964 11.5964 11.8243 11.8243 11.8600 11.8600
11.9785 11.9785 12.2031 12.2031 12.2464 12.2464 12.2787 12.2787
12.3138 12.3138 12.6699 12.6699 12.7266 12.7266 12.9740 12.9740
13.0450 13.0450 13.1126 13.1126 13.3808 13.3808 13.5157 13.5157
13.7410 13.7410 13.7919 13.7920 13.9458 13.9458 14.0210 14.0211
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9999 0.9999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 0.3849-0.6782 ( 16926 PWs) bands (ev):
-31.5513 -31.5513 -31.5513 -31.5513 -31.5365 -31.5365 -31.5364 -31.5364
-31.5363 -31.5363 -31.5363 -31.5363 -31.4010 -31.4010 -31.4010 -31.4010
-31.4010 -31.4010 -31.4010 -31.4010 -12.5517 -12.5517 -12.5512 -12.5512
-12.5472 -12.5472 -12.5466 -12.5466 -12.5022 -12.5022 -12.5020 -12.5020
-12.4311 -12.4311 -12.4307 -12.4307 -12.4238 -12.4238 -12.4235 -12.4235
-11.1798 -11.1798 -11.1797 -11.1797 -11.1514 -11.1514 -11.1512 -11.1512
-11.1200 -11.1200 -11.1191 -11.1191 -11.0728 -11.0728 -11.0725 -11.0725
-11.0624 -11.0624 -11.0611 -11.0611 -11.0392 -11.0392 -11.0356 -11.0356
-11.0033 -11.0033 -11.0024 -11.0024 -10.9890 -10.9890 -10.9855 -10.9855
-10.9768 -10.9768 -10.9757 -10.9757 -10.9611 -10.9611 -10.9600 -10.9600
-6.2581 -6.2581 -6.2576 -6.2576 -6.2525 -6.2525 -6.2513 -6.2513
-6.2470 -6.2470 -6.2448 -6.2448 -6.2411 -6.2411 -6.2391 -6.2391
-6.2331 -6.2331 -6.2330 -6.2330 -6.2283 -6.2283 -6.2277 -6.2277
-3.7341 -3.7341 -3.7332 -3.7332 -3.7285 -3.7285 -3.7273 -3.7273
-3.7218 -3.7218 -3.7208 -3.7208 -3.7195 -3.7195 -3.7188 -3.7188
-3.7108 -3.7108 -3.7080 -3.7080 -3.7008 -3.7008 -3.6984 -3.6984
-3.6749 -3.6749 -3.6739 -3.6739 -3.6711 -3.6711 -3.6693 -3.6693
-3.6660 -3.6660 -3.6652 -3.6652 2.7593 2.7593 2.7594 2.7594
3.0754 3.0754 3.0767 3.0767 3.1561 3.1561 3.1572 3.1572
7.8702 7.8702 7.9043 7.9043 8.0512 8.0512 8.1151 8.1151
8.7233 8.7233 8.7751 8.7751 9.2476 9.2476 9.2552 9.2552
9.7137 9.7137 9.7299 9.7299 9.8351 9.8351 9.9444 9.9444
10.2275 10.2275 10.2966 10.2966 10.5572 10.5572 10.5895 10.5895
10.6916 10.6916 10.7337 10.7337 10.9517 10.9517 10.9608 10.9608
11.5879 11.5879 11.6121 11.6121 11.7063 11.7063 11.7489 11.7489
12.3224 12.3224 12.3301 12.3301 12.4859 12.4859 12.4960 12.4960
12.6977 12.6977 12.7057 12.7057 12.7721 12.7721 12.7738 12.7738
13.1688 13.1688 13.2127 13.2127 13.2893 13.2893 13.3248 13.3248
13.5536 13.5536 13.5646 13.5647 13.7781 13.7782 13.7835 13.7835
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 16938 PWs) bands (ev):
-31.5582 -31.5582 -31.5443 -31.5443 -31.5400 -31.5400 -31.5400 -31.5400
-31.5329 -31.5329 -31.5329 -31.5329 -31.4296 -31.4296 -31.4296 -31.4296
-31.3720 -31.3720 -31.3720 -31.3720 -12.5612 -12.5612 -12.5594 -12.5594
-12.5380 -12.5380 -12.5357 -12.5357 -12.5325 -12.5325 -12.5184 -12.5184
-12.5176 -12.5176 -12.4684 -12.4684 -12.3702 -12.3702 -12.3693 -12.3693
-11.2039 -11.2039 -11.1973 -11.1973 -11.1896 -11.1896 -11.1647 -11.1647
-11.1521 -11.1521 -11.1321 -11.1321 -11.1285 -11.1285 -11.1190 -11.1190
-11.0909 -11.0909 -11.0860 -11.0860 -11.0474 -11.0474 -11.0326 -11.0326
-11.0186 -11.0186 -11.0103 -11.0103 -11.0022 -11.0022 -10.9775 -10.9775
-10.9476 -10.9476 -10.9467 -10.9467 -10.7762 -10.7762 -10.7750 -10.7750
-6.2629 -6.2629 -6.2569 -6.2569 -6.2513 -6.2513 -6.2511 -6.2511
-6.2491 -6.2491 -6.2436 -6.2436 -6.2420 -6.2420 -6.2376 -6.2376
-6.2374 -6.2374 -6.2302 -6.2302 -6.2282 -6.2282 -6.2215 -6.2215
-3.7380 -3.7380 -3.7318 -3.7318 -3.7211 -3.7211 -3.7197 -3.7197
-3.7188 -3.7188 -3.7151 -3.7151 -3.7133 -3.7133 -3.7082 -3.7082
-3.7041 -3.7041 -3.7018 -3.7018 -3.7015 -3.7015 -3.7010 -3.7010
-3.6975 -3.6975 -3.6957 -3.6957 -3.6906 -3.6906 -3.6655 -3.6655
-3.6613 -3.6613 -3.6579 -3.6579 2.4194 2.4194 2.4232 2.4232
2.6944 2.6944 3.2560 3.2560 3.6239 3.6239 3.6265 3.6265
7.8952 7.8952 8.1258 8.1258 8.1488 8.1488 8.3370 8.3370
8.3502 8.3502 8.9868 8.9868 9.0276 9.0276 9.1927 9.1927
9.3753 9.3753 9.6039 9.6039 9.9258 9.9258 9.9411 9.9411
10.0495 10.0495 10.1747 10.1747 10.3441 10.3441 10.6495 10.6495
10.7111 10.7111 10.7502 10.7502 10.8834 10.8834 11.0066 11.0066
11.1597 11.1597 11.2321 11.2321 11.7863 11.7863 11.8217 11.8217
11.8233 11.8233 12.0115 12.0115 12.2481 12.2481 12.4572 12.4572
12.4802 12.4802 12.6741 12.6741 12.7468 12.7468 12.8043 12.8043
13.1330 13.1330 13.1502 13.1502 13.3323 13.3323 13.3747 13.3747
13.6709 13.6709 13.8209 13.8209 14.1320 14.1320 14.2170 14.2171
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3391 ( 16911 PWs) bands (ev):
-31.5561 -31.5561 -31.5463 -31.5463 -31.5390 -31.5390 -31.5390 -31.5390
-31.5340 -31.5340 -31.5340 -31.5340 -31.4213 -31.4213 -31.4213 -31.4213
-31.3805 -31.3805 -31.3805 -31.3805 -12.5585 -12.5585 -12.5566 -12.5566
-12.5420 -12.5420 -12.5397 -12.5397 -12.5220 -12.5220 -12.4883 -12.4883
-12.4882 -12.4882 -12.4773 -12.4773 -12.3844 -12.3844 -12.3836 -12.3836
-11.1891 -11.1891 -11.1802 -11.1802 -11.1556 -11.1556 -11.1556 -11.1556
-11.1499 -11.1499 -11.1248 -11.1248 -11.1224 -11.1224 -11.1058 -11.1058
-11.0886 -11.0886 -11.0822 -11.0822 -11.0522 -11.0522 -11.0378 -11.0378
-11.0208 -11.0208 -11.0019 -11.0019 -10.9997 -10.9997 -10.9787 -10.9787
-10.9585 -10.9585 -10.9534 -10.9534 -10.8469 -10.8469 -10.8445 -10.8445
-6.2597 -6.2597 -6.2561 -6.2561 -6.2527 -6.2527 -6.2511 -6.2511
-6.2486 -6.2486 -6.2457 -6.2457 -6.2413 -6.2413 -6.2378 -6.2378
-6.2340 -6.2340 -6.2316 -6.2316 -6.2312 -6.2312 -6.2228 -6.2228
-3.7381 -3.7381 -3.7291 -3.7291 -3.7264 -3.7264 -3.7245 -3.7245
-3.7222 -3.7222 -3.7188 -3.7188 -3.7123 -3.7123 -3.7106 -3.7106
-3.7086 -3.7086 -3.7081 -3.7081 -3.7060 -3.7060 -3.6994 -3.6994
-3.6854 -3.6854 -3.6838 -3.6838 -3.6799 -3.6799 -3.6655 -3.6655
-3.6647 -3.6647 -3.6593 -3.6593 2.5771 2.5771 2.5805 2.5805
2.7891 2.7891 3.1964 3.1964 3.4283 3.4283 3.4304 3.4304
7.7710 7.7710 8.0453 8.0453 8.0869 8.0869 8.2944 8.2944
8.3064 8.3064 8.7113 8.7113 9.4225 9.4225 9.4592 9.4592
9.5889 9.5889 9.8743 9.8743 9.9227 9.9227 9.9964 9.9964
10.1327 10.1327 10.2181 10.2181 10.2673 10.2673 10.4974 10.4974
10.5934 10.5934 10.7515 10.7515 10.8159 10.8159 11.0975 11.0975
11.4644 11.4644 11.4941 11.4941 11.9401 11.9401 12.0190 12.0190
12.0328 12.0328 12.1676 12.1676 12.2658 12.2658 12.2809 12.2809
12.3306 12.3306 12.5038 12.5038 12.5658 12.5658 12.8133 12.8133
13.3370 13.3370 13.3531 13.3531 13.4492 13.4492 13.5608 13.5608
13.5772 13.5772 13.6032 13.6032 13.7967 13.7967 13.9924 13.9925
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.6498 0.6498 0.1729 0.1729 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.6782 ( 16884 PWs) bands (ev):
-31.5512 -31.5512 -31.5512 -31.5512 -31.5365 -31.5365 -31.5365 -31.5365
-31.5364 -31.5364 -31.5364 -31.5364 -31.4010 -31.4010 -31.4010 -31.4010
-31.4010 -31.4010 -31.4010 -31.4010 -12.5508 -12.5508 -12.5508 -12.5508
-12.5484 -12.5484 -12.5484 -12.5484 -12.4995 -12.4995 -12.4995 -12.4995
-12.4284 -12.4284 -12.4284 -12.4284 -12.4279 -12.4279 -12.4279 -12.4279
-11.1799 -11.1799 -11.1799 -11.1799 -11.1511 -11.1511 -11.1511 -11.1511
-11.1119 -11.1119 -11.1119 -11.1119 -11.0786 -11.0786 -11.0786 -11.0786
-11.0637 -11.0637 -11.0637 -11.0637 -11.0422 -11.0422 -11.0422 -11.0422
-11.0042 -11.0042 -11.0042 -11.0042 -10.9764 -10.9764 -10.9764 -10.9764
-10.9737 -10.9737 -10.9737 -10.9737 -10.9680 -10.9680 -10.9680 -10.9680
-6.2545 -6.2545 -6.2545 -6.2545 -6.2541 -6.2541 -6.2541 -6.2541
-6.2472 -6.2472 -6.2472 -6.2472 -6.2384 -6.2384 -6.2384 -6.2384
-6.2354 -6.2354 -6.2354 -6.2354 -6.2271 -6.2271 -6.2271 -6.2271
-3.7345 -3.7345 -3.7345 -3.7345 -3.7273 -3.7273 -3.7273 -3.7273
-3.7228 -3.7228 -3.7228 -3.7228 -3.7161 -3.7161 -3.7161 -3.7161
-3.7084 -3.7084 -3.7084 -3.7084 -3.7018 -3.7018 -3.7018 -3.7018
-3.6728 -3.6728 -3.6728 -3.6728 -3.6715 -3.6715 -3.6715 -3.6715
-3.6659 -3.6659 -3.6659 -3.6659 2.9829 2.9829 2.9829 2.9829
2.9850 2.9850 2.9850 2.9850 3.0092 3.0092 3.0092 3.0092
7.9536 7.9536 7.9536 7.9536 8.1664 8.1664 8.1664 8.1664
8.2707 8.2707 8.2707 8.2707 9.6196 9.6196 9.6196 9.6196
9.7367 9.7367 9.7367 9.7367 9.9143 9.9143 9.9143 9.9143
10.4269 10.4269 10.4269 10.4269 10.5032 10.5032 10.5032 10.5032
10.6921 10.6921 10.6921 10.6921 11.0609 11.0609 11.0609 11.0609
11.7851 11.7851 11.7851 11.7851 11.7917 11.7917 11.7917 11.7917
12.2142 12.2142 12.2142 12.2142 12.4926 12.4926 12.4926 12.4926
12.5161 12.5161 12.5161 12.5161 12.6622 12.6622 12.6622 12.6622
13.0619 13.0619 13.0619 13.0619 13.5874 13.5874 13.5874 13.5874
13.6194 13.6194 13.6194 13.6194 13.7135 13.7135 13.7135 13.7135
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 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 11.4728 ev
! total energy = -1645.86988008 Ry
Harris-Foulkes estimate = -1645.86988008 Ry
estimated scf accuracy < 7.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -409.26929942 Ry
hartree contribution = 300.39031302 Ry
xc contribution = -373.35229269 Ry
ewald contribution = -1163.63827731 Ry
smearing contrib. (-TS) = -0.00032369 Ry
convergence has been achieved in 10 iterations
Writing output data file Y5Pb3.save
init_run : 8.25s CPU 8.41s WALL ( 1 calls)
electrons : 209.59s CPU 210.90s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.70s CPU 7.77s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 184.88s CPU 185.94s WALL ( 11 calls)
sum_band : 22.31s CPU 22.50s WALL ( 11 calls)
v_of_rho : 0.13s CPU 0.14s WALL ( 11 calls)
v_h : 0.02s CPU 0.01s WALL ( 11 calls)
v_xc : 0.12s CPU 0.13s WALL ( 11 calls)
newd : 2.28s CPU 2.32s WALL ( 11 calls)
mix_rho : 0.10s CPU 0.09s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.24s CPU 0.22s WALL ( 207 calls)
cegterg : 180.85s CPU 181.83s WALL ( 99 calls)
Called by sum_band:
sum_band:bec : 2.22s CPU 2.19s WALL ( 99 calls)
addusdens : 0.97s CPU 0.98s WALL ( 11 calls)
Called by *egterg:
h_psi : 99.31s CPU 100.28s WALL ( 527 calls)
s_psi : 14.92s CPU 14.92s WALL ( 527 calls)
g_psi : 0.11s CPU 0.11s WALL ( 419 calls)
cdiaghg : 53.40s CPU 53.49s WALL ( 509 calls)
cegterg:over : 7.70s CPU 7.73s WALL ( 419 calls)
cegterg:upda : 5.26s CPU 5.28s WALL ( 419 calls)
cegterg:last : 2.16s CPU 2.14s WALL ( 99 calls)
cdiaghg:chol : 2.50s CPU 2.48s WALL ( 509 calls)
cdiaghg:inve : 2.15s CPU 2.16s WALL ( 509 calls)
cdiaghg:para : 4.23s CPU 4.22s WALL ( 1018 calls)
Called by h_psi:
h_psi:vloc : 79.04s CPU 80.00s WALL ( 527 calls)
h_psi:vnl : 20.00s CPU 19.97s WALL ( 527 calls)
add_vuspsi : 10.25s CPU 10.26s WALL ( 527 calls)
General routines
calbec : 13.20s CPU 13.19s WALL ( 626 calls)
fft : 0.34s CPU 0.35s WALL ( 335 calls)
ffts : 0.07s CPU 0.06s WALL ( 88 calls)
fftw : 91.26s CPU 92.29s WALL ( 295396 calls)
interpolate : 0.13s CPU 0.13s WALL ( 88 calls)
Parallel routines
fft_scatter : 60.28s CPU 60.91s WALL ( 295819 calls)
PWSCF : 3m48.22s CPU 3m51.45s WALL
This run was terminated on: 8:38:17 1Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=