Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:54
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized
file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 117 35 9 5781 923 139
Max 118 36 10 5784 949 144
Sum 4237 1265 357 208165 33641 5137
bravais-lattice index = 14
lattice parameter (alat) = 9.0858 a.u.
unit-cell volume = 750.0494 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 98.00
number of Kohn-Sham states= 118
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 646.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 9.085803 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Pt read from file:
/users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1277 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 V read from file:
/users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 97c593a54d8a0043da5648c660d67431
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1181 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
Pt 10.00 195.08400 Pt( 1.00)
V 13.00 50.94150 V( 1.00)
24 Sym. Ops., with inversion, found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
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 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 5) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 6 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 6) = ( 0 0 -1 )
( -1 0 0 )
( 0 1 0 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 7 120 deg rotation - cart. axis [1,1,-1]
cryst. s( 7) = ( 0 0 -1 )
( 1 0 0 )
( 0 -1 0 )
cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 )
( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 8 120 deg rotation - cart. axis [1,-1,1]
cryst. s( 8) = ( 0 0 1 )
( -1 0 0 )
( 0 -1 0 )
cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 9 120 deg rotation - cart. axis [1,1,1]
cryst. s( 9) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 10 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(10) = ( 0 -1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 11 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(11) = ( 0 -1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 12 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(12) = ( 0 1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
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 )
( 0 1 0 )
( 0 0 -1 )
cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 )
( 0 -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 )
( 0 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s(17) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 )
( -0.0000000 0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(18) = ( 0 0 1 )
( 1 0 0 )
( 0 -1 0 )
cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 -0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1]
cryst. s(19) = ( 0 0 1 )
( -1 0 0 )
( 0 1 0 )
cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1]
cryst. s(20) = ( 0 0 -1 )
( 1 0 0 )
( 0 1 0 )
cart. s(20) = ( -0.0000000 1.0000000 0.0000000 )
( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
isym = 21 inv. 120 deg rotation - cart. axis [1,1,1]
cryst. s(21) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1]
cryst. s(22) = ( 0 1 0 )
( 0 0 1 )
( -1 0 0 )
cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(23) = ( 0 1 0 )
( 0 0 -1 )
( 1 0 0 )
cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1]
cryst. s(24) = ( 0 -1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s(24) = ( -0.0000000 0.0000000 1.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
double point group T_h (m-3)
there are 14 classes and 6 irreducible representations
the character table:
E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6'
-3C2 -3s_h
G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00
G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50
G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50
G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00
G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50
G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50
4S6 -4S6
G_5+ 1.00 -1.00
G_6+ -0.50 0.50
G_7+ -0.50 0.50
G_5- -1.00 1.00
G_6- 0.50 -0.50
G_7- 0.50 -0.50
imaginary part
E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6'
-3C2 -3s_h
G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87
G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87
G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87
G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87
4S6 -4S6
G_5+ 0.00 0.00
G_6+ -0.87 0.87
G_7+ 0.87 -0.87
G_5- 0.00 0.00
G_6- 0.87 -0.87
G_7- -0.87 0.87
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
3C2 -3C2 2 -2 3 -3 4 -4
180 deg rotation - cart. axis [0,0,1]
4C3 9 12 10 11
120 deg rotation - cart. axis [1,1,1]
-4C3 -9 -12 -10 -11
120 deg rotation - cart. axis [1,1,1] E
4C3' 5 7 8 6
120 deg rotation - cart. axis [-1,-1,-1]
-4C3' -5 -7 -8 -6
120 deg rotation - cart. axis [-1,-1,-1] E
i 13
inversion
-i -13
inversion E
3s_h-3s_h 14 -14 15 -15 16 -16
inv. 180 deg rotation - cart. axis [0,0,1]
4S6' 21 24 22 23
inv. 120 deg rotation - cart. axis [1,1,1]
-4S6' -21 -24 -22 -23
inv. 120 deg rotation - cart. axis [1,1,1] E
4S6 17 19 20 18
inv. 120 deg rotation - cart. axis [-1,-1,-1]
-4S6 -17 -19 -20 -18
inv. 120 deg rotation - cart. axis [-1,-1,-1] E
Cartesian axes
number of k points= 11 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 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000
k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000
k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000
k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000
k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000
k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000
k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000
k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000
k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000
Dense grid: 208165 G-vectors FFT dimensions: ( 75, 75, 75)
Smooth grid: 33641 G-vectors FFT dimensions: ( 45, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.43 Mb ( 240, 118)
NL pseudopotentials 0.50 Mb ( 120, 272)
Each V/rho on FFT grid 0.26 Mb ( 16875)
Each G-vector array 0.04 Mb ( 5784)
G-vector shells 0.01 Mb ( 968)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.73 Mb ( 240, 472)
Each subspace H/S matrix 0.21 Mb ( 118, 118)
Each <psi_i|beta_j> matrix 0.98 Mb ( 272, 2, 118)
Arrays for rho mixing 2.06 Mb ( 16875, 8)
Initial potential from superposition of free atoms
starting charge 97.99420, renormalised to 98.00000
Starting wfc are 156 randomized atomic wfcs
total cpu time spent up to now is 4.2 secs
per-process dynamical memory: 41.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
total cpu time spent up to now is 8.2 secs
total energy = -1001.65976172 Ry
Harris-Foulkes estimate = -1004.32433922 Ry
estimated scf accuracy < 3.26917175 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-03, avg # of iterations = 4.3
total cpu time spent up to now is 13.9 secs
total energy = -1002.20065435 Ry
Harris-Foulkes estimate = -1007.61947093 Ry
estimated scf accuracy < 14.58961533 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.34E-03, avg # of iterations = 4.0
total cpu time spent up to now is 19.2 secs
total energy = -1003.75622495 Ry
Harris-Foulkes estimate = -1003.88955665 Ry
estimated scf accuracy < 0.42371729 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.32E-04, avg # of iterations = 2.9
total cpu time spent up to now is 23.4 secs
total energy = -1003.80843200 Ry
Harris-Foulkes estimate = -1003.82016405 Ry
estimated scf accuracy < 0.02665860 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-05, avg # of iterations = 5.6
total cpu time spent up to now is 31.3 secs
total energy = -1003.82191955 Ry
Harris-Foulkes estimate = -1003.83746281 Ry
estimated scf accuracy < 0.04178090 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.72E-05, avg # of iterations = 3.9
total cpu time spent up to now is 36.1 secs
total energy = -1003.83129913 Ry
Harris-Foulkes estimate = -1003.83352641 Ry
estimated scf accuracy < 0.01161199 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.18E-05, avg # of iterations = 1.5
total cpu time spent up to now is 39.5 secs
total energy = -1003.83169099 Ry
Harris-Foulkes estimate = -1003.83199808 Ry
estimated scf accuracy < 0.00225570 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.30E-06, avg # of iterations = 3.2
total cpu time spent up to now is 43.7 secs
total energy = -1003.83186905 Ry
Harris-Foulkes estimate = -1003.83195985 Ry
estimated scf accuracy < 0.00028666 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.93E-07, avg # of iterations = 4.7
total cpu time spent up to now is 49.1 secs
total energy = -1003.83194563 Ry
Harris-Foulkes estimate = -1003.83196044 Ry
estimated scf accuracy < 0.00005149 Ry
iteration # 10 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.25E-08, avg # of iterations = 2.7
total cpu time spent up to now is 53.1 secs
total energy = -1003.83195395 Ry
Harris-Foulkes estimate = -1003.83195412 Ry
estimated scf accuracy < 0.00000070 Ry
iteration # 11 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.13E-10, avg # of iterations = 5.8
total cpu time spent up to now is 60.7 secs
total energy = -1003.83195509 Ry
Harris-Foulkes estimate = -1003.83195538 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 12 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.13E-10, avg # of iterations = 2.5
total cpu time spent up to now is 64.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4169 PWs) bands (ev):
-46.8557 -46.8557 -46.7985 -46.7985 -46.7985 -46.7985 -46.6299 -46.6299
-46.6298 -46.6298 -46.6298 -46.6298 -21.3507 -21.3507 -21.3507 -21.3507
-21.3086 -21.3086 -21.1677 -21.1677 -21.1677 -21.1677 -20.9842 -20.9842
-20.5444 -20.5444 -20.5432 -20.5432 -20.5432 -20.5432 -20.5326 -20.5326
-20.3520 -20.3520 -20.3520 -20.3520 -20.2920 -20.2920 -20.2920 -20.2920
-20.2404 -20.2404 -19.7663 -19.7663 -19.7592 -19.7592 -19.7592 -19.7592
9.1142 9.1142 11.8755 11.8755 11.8755 11.8755 12.2022 12.2022
12.2022 12.2022 12.6542 12.6542 12.9872 12.9872 13.1292 13.1292
13.1292 13.1292 13.6311 13.6311 13.6311 13.6311 14.1840 14.1840
14.7244 14.7244 14.9136 14.9136 14.9136 14.9136 15.3241 15.3241
15.5346 15.5346 15.6295 15.6295 15.7502 15.7502 15.7502 15.7502
16.0685 16.0685 16.0942 16.0942 16.0942 16.0942 16.1969 16.1969
16.1969 16.1969 17.6567 17.6567 17.6567 17.6567 17.9040 17.9040
17.9040 17.9040 18.0636 18.0636 18.7501 18.7501 18.7719 18.7719
18.7719 18.7719 19.3600 19.3600 19.3600 19.3600
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2000 ( 4196 PWs) bands (ev):
-46.8470 -46.8470 -46.8025 -46.8025 -46.7859 -46.7859 -46.6476 -46.6476
-46.6299 -46.6299 -46.6298 -46.6298 -21.3486 -21.3486 -21.3328 -21.3328
-21.2778 -21.2778 -21.1673 -21.1673 -21.1544 -21.1544 -20.9975 -20.9975
-20.5425 -20.5425 -20.5403 -20.5403 -20.5326 -20.5326 -20.4931 -20.4931
-20.3786 -20.3786 -20.3432 -20.3432 -20.2882 -20.2882 -20.2860 -20.2860
-20.2475 -20.2475 -19.8625 -19.8625 -19.7640 -19.7640 -19.7600 -19.7600
9.4263 9.4263 11.8165 11.8165 11.9869 11.9869 12.1357 12.1357
12.1863 12.1863 12.4093 12.4093 12.8956 12.8956 13.0877 13.0877
13.1004 13.1004 13.4081 13.4081 13.4768 13.4768 13.9012 13.9012
14.9425 14.9425 15.0924 15.0924 15.1213 15.1213 15.2217 15.2217
15.5398 15.5398 15.5954 15.5954 15.7377 15.7377 15.8423 15.8423
16.0681 16.0681 16.3052 16.3052 16.3548 16.3548 16.3887 16.3887
16.4816 16.4816 17.4400 17.4400 17.7612 17.7612 17.8731 17.8731
17.8737 17.8737 18.0150 18.0150 18.8496 18.8496 18.8504 18.8504
19.1354 19.1354 19.2078 19.2078 19.2290 19.2290
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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.4000 ( 4208 PWs) bands (ev):
-46.8296 -46.8296 -46.8136 -46.8136 -46.7473 -46.7473 -46.6934 -46.6934
-46.6299 -46.6299 -46.6299 -46.6299 -21.3431 -21.3431 -21.3359 -21.3359
-21.2019 -21.2019 -21.1730 -21.1730 -21.1025 -21.1025 -21.0363 -21.0363
-20.5355 -20.5355 -20.5345 -20.5345 -20.4940 -20.4940 -20.4339 -20.4339
-20.3649 -20.3649 -20.3142 -20.3142 -20.2999 -20.2999 -20.2728 -20.2728
-20.2600 -20.2600 -20.1069 -20.1069 -19.7637 -19.7637 -19.7620 -19.7620
10.2766 10.2766 11.3567 11.3567 11.9053 11.9053 11.9673 11.9673
12.2359 12.2359 12.3305 12.3305 12.6446 12.6446 12.8128 12.8128
13.1930 13.1930 13.2743 13.2743 13.4070 13.4070 13.4928 13.4928
14.8483 14.8483 14.8708 14.8708 15.3763 15.3763 15.4221 15.4221
15.5521 15.5521 15.6485 15.6485 15.8504 15.8504 15.8720 15.8720
16.5133 16.5133 16.7279 16.7279 16.7913 16.7913 16.9628 16.9628
17.0885 17.0885 17.3669 17.3669 17.5930 17.5930 17.6549 17.6549
17.7344 17.7344 18.0451 18.0451 18.9917 18.9917 19.0084 19.0084
19.0234 19.0235 19.0427 19.0427 19.0845 19.0845
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 0.0046 0.0046 0.0000 0.0000
0.0000 0.0000 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 0.2000 0.2000 ( 4204 PWs) bands (ev):
-46.8381 -46.8381 -46.7970 -46.7970 -46.7829 -46.7829 -46.6494 -46.6494
-46.6460 -46.6460 -46.6299 -46.6299 -21.3413 -21.3413 -21.2944 -21.2944
-21.2708 -21.2708 -21.1620 -21.1620 -21.1483 -21.1483 -21.0099 -21.0099
-20.5447 -20.5447 -20.5268 -20.5268 -20.5027 -20.5027 -20.4819 -20.4819
-20.3823 -20.3823 -20.3542 -20.3542 -20.2875 -20.2875 -20.2825 -20.2825
-20.2508 -20.2508 -19.8665 -19.8665 -19.8594 -19.8594 -19.7622 -19.7622
9.7263 9.7263 11.8489 11.8489 11.9988 11.9988 12.0350 12.0350
12.1858 12.1858 12.2913 12.2913 12.8312 12.8312 13.0029 13.0029
13.1045 13.1045 13.2698 13.2698 13.4206 13.4206 13.7701 13.7701
14.8010 14.8010 14.8867 14.8867 15.2335 15.2335 15.4540 15.4540
15.6432 15.6432 15.7011 15.7011 15.8807 15.8807 15.9710 15.9710
16.0407 16.0407 16.3049 16.3049 16.3751 16.3751 16.5957 16.5957
16.8209 16.8209 17.5478 17.5478 17.5792 17.5792 17.8071 17.8071
17.9460 17.9460 18.1321 18.1321 18.7848 18.7848 19.0061 19.0061
19.0390 19.0390 19.1789 19.1789 19.2764 19.2764
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 0.1134 0.1134 0.0125 0.0125 0.0000 0.0000
0.0000 0.0000 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 0.2000 0.4000 ( 4196 PWs) bands (ev):
-46.8231 -46.8231 -46.8017 -46.8017 -46.7479 -46.7479 -46.6939 -46.6939
-46.6476 -46.6476 -46.6299 -46.6299 -21.3401 -21.3401 -21.2842 -21.2842
-21.1972 -21.1972 -21.1648 -21.1648 -21.1070 -21.1070 -21.0459 -21.0459
-20.5403 -20.5403 -20.5005 -20.5005 -20.4779 -20.4779 -20.4257 -20.4257
-20.3654 -20.3654 -20.3363 -20.3363 -20.2987 -20.2987 -20.2764 -20.2764
-20.2528 -20.2528 -20.1062 -20.1062 -19.8634 -19.8634 -19.7628 -19.7628
10.5301 10.5301 11.4843 11.4843 11.8813 11.8813 11.9525 11.9525
12.1871 12.1871 12.2621 12.2621 12.6101 12.6101 12.8666 12.8666
13.1525 13.1525 13.2092 13.2092 13.3602 13.3602 13.5706 13.5706
14.4119 14.4119 14.5011 14.5011 15.5382 15.5382 15.6335 15.6335
15.8169 15.8169 15.8628 15.8628 15.9109 15.9109 16.0673 16.0673
16.3154 16.3154 16.4878 16.4878 16.8394 16.8394 17.1681 17.1681
17.3016 17.3016 17.5451 17.5451 17.5735 17.5735 17.7100 17.7100
17.7687 17.7687 18.3056 18.3056 18.7599 18.7599 18.7859 18.7859
18.8645 18.8645 19.1247 19.1247 19.2742 19.2742
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 0.1348 0.1348 0.0190 0.0190 0.0000 0.0000
0.0000 0.0000 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 0.4000 0.4000 ( 4214 PWs) bands (ev):
-46.8181 -46.8181 -46.7664 -46.7664 -46.7425 -46.7425 -46.7006 -46.7006
-46.6873 -46.6873 -46.6300 -46.6300 -21.3404 -21.3404 -21.2033 -21.2033
-21.1743 -21.1743 -21.1438 -21.1438 -21.1149 -21.1149 -21.0730 -21.0730
-20.5378 -20.5378 -20.4537 -20.4537 -20.4206 -20.4206 -20.3776 -20.3776
-20.3740 -20.3740 -20.3475 -20.3475 -20.3095 -20.3095 -20.2744 -20.2744
-20.2454 -20.2454 -20.1151 -20.1151 -20.0943 -20.0943 -19.7635 -19.7635
11.1185 11.1185 11.5187 11.5187 11.7420 11.7420 12.1236 12.1236
12.1788 12.1788 12.2333 12.2333 12.6273 12.6273 12.9272 12.9272
13.0751 13.0751 13.2079 13.2079 13.3119 13.3119 13.5878 13.5878
13.6741 13.6741 13.8103 13.8103 15.8039 15.8039 15.8615 15.8615
15.9660 15.9660 16.0209 16.0209 16.2048 16.2048 16.2300 16.2300
16.2923 16.2923 16.6972 16.6972 16.9461 16.9461 17.4268 17.4268
17.4487 17.4487 17.5186 17.5186 17.7323 17.7323 17.7606 17.7606
18.2206 18.2206 18.5134 18.5134 18.7104 18.7104 18.7524 18.7524
18.8070 18.8070 18.8530 18.8530 19.0426 19.0426
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989
0.9947 0.9947 0.5232 0.5232 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2000 0.2000 ( 4208 PWs) bands (ev):
-46.8278 -46.8278 -46.7863 -46.7863 -46.7863 -46.7863 -46.6492 -46.6492
-46.6491 -46.6491 -46.6452 -46.6452 -21.2944 -21.2944 -21.2905 -21.2905
-21.2673 -21.2673 -21.1578 -21.1578 -21.1425 -21.1425 -21.0215 -21.0215
-20.5366 -20.5366 -20.5042 -20.5042 -20.4926 -20.4926 -20.4727 -20.4727
-20.3820 -20.3820 -20.3617 -20.3617 -20.2989 -20.2989 -20.2717 -20.2717
-20.2554 -20.2554 -19.8735 -19.8735 -19.8644 -19.8644 -19.8514 -19.8514
10.0137 10.0137 11.9108 11.9108 11.9437 11.9437 12.0225 12.0225
12.0960 12.0960 12.2777 12.2777 12.7800 12.7800 12.9689 12.9689
12.9856 12.9856 13.2812 13.2812 13.3904 13.3904 13.5271 13.5271
14.7377 14.7377 15.0716 15.0716 15.2029 15.2029 15.6607 15.6607
15.7026 15.7026 15.7217 15.7217 15.8791 15.8791 16.0410 16.0410
16.0624 16.0624 16.3687 16.3687 16.5008 16.5008 16.5819 16.5819
17.1451 17.1451 17.5586 17.5586 17.6083 17.6083 17.8643 17.8643
18.0113 18.0113 18.1034 18.1034 18.7975 18.7975 18.8250 18.8250
18.8705 18.8705 19.3432 19.3432 19.3573 19.3573
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 0.0547 0.0547 0.0015 0.0015 0.0000 0.0000
0.0000 0.0000 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 0.2000 0.4000 ( 4220 PWs) bands (ev):
-46.8100 -46.8100 -46.7959 -46.7959 -46.7488 -46.7488 -46.6943 -46.6943
-46.6484 -46.6484 -46.6473 -46.6473 -21.2883 -21.2883 -21.2806 -21.2806
-21.1929 -21.1929 -21.1593 -21.1593 -21.1096 -21.1096 -21.0549 -21.0549
-20.5235 -20.5235 -20.4846 -20.4846 -20.4667 -20.4667 -20.4184 -20.4184
-20.3658 -20.3658 -20.3413 -20.3413 -20.3103 -20.3103 -20.2714 -20.2714
-20.2563 -20.2563 -20.1063 -20.1063 -19.8722 -19.8722 -19.8541 -19.8541
10.7705 10.7705 11.6042 11.6042 11.8826 11.8826 11.9317 11.9317
12.0974 12.0974 12.2529 12.2529 12.6032 12.6032 12.8482 12.8482
13.0589 13.0589 13.2135 13.2135 13.3234 13.3234 13.3970 13.3970
14.4326 14.4326 14.5865 14.5865 15.5092 15.5092 15.6714 15.6714
15.9360 15.9360 15.9671 15.9671 16.0498 16.0498 16.0798 16.0798
16.3461 16.3461 16.4699 16.4699 16.8811 16.8811 17.1060 17.1060
17.4203 17.4203 17.5403 17.5403 17.6953 17.6953 17.8154 17.8154
18.0254 18.0254 18.2241 18.2241 18.5708 18.5708 18.6829 18.6829
18.9478 18.9478 19.1479 19.1479 19.2453 19.2453
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9993 0.9993 0.1819 0.1819 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.4000 0.4000 ( 4231 PWs) bands (ev):
-46.8008 -46.8008 -46.7634 -46.7634 -46.7443 -46.7443 -46.6997 -46.6997
-46.6892 -46.6892 -46.6481 -46.6481 -21.2845 -21.2845 -21.1967 -21.1967
-21.1755 -21.1755 -21.1450 -21.1450 -21.1138 -21.1138 -21.0801 -21.0801
-20.5081 -20.5081 -20.4453 -20.4453 -20.4156 -20.4156 -20.3800 -20.3800
-20.3648 -20.3648 -20.3441 -20.3441 -20.3170 -20.3170 -20.2754 -20.2754
-20.2553 -20.2553 -20.1195 -20.1195 -20.0908 -20.0908 -19.8626 -19.8626
11.3149 11.3149 11.6465 11.6465 11.7710 11.7710 12.0301 12.0301
12.0858 12.0858 12.2755 12.2755 12.6359 12.6359 12.8144 12.8144
12.9411 12.9411 13.0857 13.0857 13.2157 13.2157 13.2693 13.2693
14.1284 14.1284 14.4548 14.4548 15.6959 15.6959 15.8172 15.8172
15.9581 15.9581 16.1553 16.1553 16.1861 16.1861 16.2556 16.2556
16.4467 16.4467 16.6450 16.6450 16.8489 16.8489 17.2857 17.2857
17.5429 17.5429 17.6616 17.6616 17.8511 17.8511 17.9318 17.9318
18.2355 18.2355 18.2900 18.2900 18.5238 18.5238 18.8091 18.8091
18.8496 18.8496 18.9348 18.9348 19.1824 19.1824
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.1546 0.1546 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.4000 0.4000 ( 4218 PWs) bands (ev):
-46.7610 -46.7610 -46.7499 -46.7499 -46.7498 -46.7498 -46.6971 -46.6971
-46.6970 -46.6970 -46.6914 -46.6914 -21.1872 -21.1872 -21.1793 -21.1793
-21.1781 -21.1781 -21.1426 -21.1426 -21.1181 -21.1181 -21.0993 -21.0993
-20.4314 -20.4314 -20.4164 -20.4164 -20.4064 -20.4064 -20.3577 -20.3577
-20.3557 -20.3557 -20.3285 -20.3285 -20.3275 -20.3275 -20.2788 -20.2788
-20.2726 -20.2726 -20.1381 -20.1381 -20.0955 -20.0955 -20.0785 -20.0785
11.6964 11.6964 11.7982 11.7982 11.7990 11.7990 11.9038 11.9038
12.0809 12.0809 12.3665 12.3665 12.5390 12.5390 12.7380 12.7380
12.8462 12.8462 12.9198 12.9198 13.0757 13.0757 13.0957 13.0957
14.8058 14.8058 15.1420 15.1420 15.2586 15.2586 15.7725 15.7725
15.9529 15.9529 16.1888 16.1888 16.4136 16.4136 16.5199 16.5199
16.5635 16.5635 16.5843 16.5843 16.7276 16.7276 16.7544 16.7544
17.5838 17.5838 17.7339 17.7339 18.0963 18.0963 18.2633 18.2633
18.3773 18.3773 18.3816 18.3816 18.7360 18.7360 18.7946 18.7946
18.9730 18.9730 19.0499 19.0499 19.0692 19.0692
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0090 0.0090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.4000 0.2000 ( 4196 PWs) bands (ev):
-46.8231 -46.8231 -46.8017 -46.8017 -46.7479 -46.7479 -46.6939 -46.6939
-46.6476 -46.6476 -46.6299 -46.6299 -21.3401 -21.3401 -21.2842 -21.2842
-21.1972 -21.1972 -21.1648 -21.1648 -21.1070 -21.1070 -21.0459 -21.0459
-20.5403 -20.5403 -20.5005 -20.5005 -20.4779 -20.4779 -20.4257 -20.4257
-20.3655 -20.3655 -20.3363 -20.3363 -20.2987 -20.2987 -20.2764 -20.2764
-20.2528 -20.2528 -20.1062 -20.1062 -19.8634 -19.8634 -19.7628 -19.7628
10.5301 10.5301 11.4843 11.4843 11.8813 11.8813 11.9525 11.9525
12.1871 12.1871 12.2621 12.2621 12.6101 12.6101 12.8666 12.8666
13.1525 13.1525 13.2092 13.2092 13.3602 13.3602 13.5706 13.5706
14.4119 14.4119 14.5011 14.5011 15.5382 15.5382 15.6335 15.6335
15.8169 15.8169 15.8628 15.8628 15.9109 15.9109 16.0673 16.0673
16.3154 16.3154 16.4878 16.4878 16.8394 16.8394 17.1681 17.1681
17.3016 17.3016 17.5451 17.5451 17.5735 17.5735 17.7100 17.7100
17.7687 17.7687 18.3056 18.3056 18.7599 18.7599 18.7859 18.7859
18.8645 18.8645 19.1247 19.1247 19.2742 19.2742
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 0.1348 0.1348 0.0190 0.0190 0.0000 0.0000
0.0000 0.0000 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 17.5198 ev
! total energy = -1003.83195521 Ry
Harris-Foulkes estimate = -1003.83195522 Ry
estimated scf accuracy < 4.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -260.21819991 Ry
hartree contribution = 191.67133234 Ry
xc contribution = -169.39464533 Ry
ewald contribution = -765.88964291 Ry
smearing contrib. (-TS) = -0.00079941 Ry
convergence has been achieved in 12 iterations
Writing output data file V3Pt.save
init_run : 1.81s CPU 1.96s WALL ( 1 calls)
electrons : 57.02s CPU 60.38s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.32s CPU 1.36s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 47.24s CPU 48.09s WALL ( 12 calls)
sum_band : 7.32s CPU 8.59s WALL ( 12 calls)
v_of_rho : 0.16s CPU 0.16s WALL ( 13 calls)
v_h : 0.01s CPU 0.01s WALL ( 13 calls)
v_xc : 0.14s CPU 0.14s WALL ( 13 calls)
newd : 2.32s CPU 3.61s WALL ( 13 calls)
mix_rho : 0.09s CPU 0.09s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.06s CPU 0.09s WALL ( 275 calls)
cegterg : 45.89s CPU 46.62s WALL ( 132 calls)
Called by sum_band:
sum_band:bec : 1.30s CPU 1.27s WALL ( 132 calls)
addusdens : 1.17s CPU 2.38s WALL ( 12 calls)
Called by *egterg:
h_psi : 24.56s CPU 24.87s WALL ( 619 calls)
s_psi : 3.60s CPU 3.60s WALL ( 619 calls)
g_psi : 0.04s CPU 0.04s WALL ( 476 calls)
cdiaghg : 14.79s CPU 14.95s WALL ( 608 calls)
cegterg:over : 1.54s CPU 1.59s WALL ( 476 calls)
cegterg:upda : 1.22s CPU 1.25s WALL ( 476 calls)
cegterg:last : 0.48s CPU 0.50s WALL ( 138 calls)
cdiaghg:chol : 0.95s CPU 0.92s WALL ( 608 calls)
cdiaghg:inve : 0.70s CPU 0.70s WALL ( 608 calls)
cdiaghg:para : 1.24s CPU 1.28s WALL ( 1216 calls)
Called by h_psi:
h_psi:vloc : 19.36s CPU 19.67s WALL ( 619 calls)
h_psi:vnl : 5.14s CPU 5.13s WALL ( 619 calls)
add_vuspsi : 2.84s CPU 2.87s WALL ( 619 calls)
General routines
calbec : 3.09s CPU 3.05s WALL ( 751 calls)
fft : 0.30s CPU 0.32s WALL ( 387 calls)
ffts : 0.03s CPU 0.02s WALL ( 100 calls)
fftw : 20.46s CPU 20.68s WALL ( 209184 calls)
interpolate : 0.11s CPU 0.10s WALL ( 100 calls)
Parallel routines
fft_scatter : 6.89s CPU 6.78s WALL ( 209671 calls)
PWSCF : 1m 1.76s CPU 1m 6.35s WALL
This run was terminated on: 21: 9: 0 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=