Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:54
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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized
file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 29 26 8 650 543 88
Max 30 27 10 655 555 90
Sum 1069 955 295 23505 19795 3215
bravais-lattice index = 14
lattice parameter (alat) = 8.6241 a.u.
unit-cell volume = 453.5481 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 20.00
number of Kohn-Sham states= 28
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 212.0000 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)= 8.624080 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
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 Te read from file:
/users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d7fe42880ce6991a805b4693d1f2335c
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 1245 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)
Te 6.00 127.60000 Te( 1.00)
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309
k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927
k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927
k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927
k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927
k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927
k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927
k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927
k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927
k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927
k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927
k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927
k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927
k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927
k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927
k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927
k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927
k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927
k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927
k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927
k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927
k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927
k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854
k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927
k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854
k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854
k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854
k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854
k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854
k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854
k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854
k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854
k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854
k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854
k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854
k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854
k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927
k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854
k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854
k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927
k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309
k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309
k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309
k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927
k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927
k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927
k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927
k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927
k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927
k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927
k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927
k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927
k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927
k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927
k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927
k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927
k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927
k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927
k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927
k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927
k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927
k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927
k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927
k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927
k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854
k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927
k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854
k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854
k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854
k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854
k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854
k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854
k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854
k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854
k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854
k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854
k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854
k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854
k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927
k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854
k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854
k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927
k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854
Dense grid: 23505 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 19795 G-vectors FFT dimensions: ( 40, 40, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.06 Mb ( 144, 28)
NL pseudopotentials 0.07 Mb ( 72, 68)
Each V/rho on FFT grid 0.05 Mb ( 3200)
Each G-vector array 0.00 Mb ( 655)
G-vector shells 0.00 Mb ( 232)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.25 Mb ( 144, 112)
Each subspace H/S matrix 0.01 Mb ( 28, 28)
Each <psi_i|beta_j> matrix 0.06 Mb ( 68, 2, 28)
Arrays for rho mixing 0.39 Mb ( 3200, 8)
Initial potential from superposition of free atoms
starting charge 19.99875, renormalised to 20.00000
Starting wfc are 26 randomized atomic wfcs + 2 random wfc
total cpu time spent up to now is 2.9 secs
per-process dynamical memory: 25.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 3.06E-04, avg # of iterations = 2.1
total cpu time spent up to now is 6.7 secs
total energy = -163.58731215 Ry
Harris-Foulkes estimate = -163.62942301 Ry
estimated scf accuracy < 0.06053658 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-04, avg # of iterations = 2.7
total cpu time spent up to now is 8.8 secs
total energy = -163.60233603 Ry
Harris-Foulkes estimate = -163.62212308 Ry
estimated scf accuracy < 0.03613173 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.81E-04, avg # of iterations = 2.1
total cpu time spent up to now is 10.5 secs
total energy = -163.61069124 Ry
Harris-Foulkes estimate = -163.61072117 Ry
estimated scf accuracy < 0.00038073 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.90E-06, avg # of iterations = 4.5
total cpu time spent up to now is 13.3 secs
total energy = -163.61083367 Ry
Harris-Foulkes estimate = -163.61084115 Ry
estimated scf accuracy < 0.00001553 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.76E-08, avg # of iterations = 2.0
total cpu time spent up to now is 15.2 secs
total energy = -163.61083694 Ry
Harris-Foulkes estimate = -163.61083681 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.57E-09, avg # of iterations = 2.6
total cpu time spent up to now is 17.1 secs
total energy = -163.61083703 Ry
Harris-Foulkes estimate = -163.61083702 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.06E-10, avg # of iterations = 2.0
total cpu time spent up to now is 19.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 2445 PWs) bands (ev):
-10.5677 -10.5677 -10.5677 -10.5677 -8.0122 -8.0122 -8.0122 -8.0122
-8.0046 -8.0046 -4.5776 -4.5776 1.9627 1.9627 5.3033 5.3033
6.4325 6.4325 6.4325 6.4325 10.0734 10.0734 12.2313 12.2313
12.2313 12.2313 13.2563 13.2563
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1750 ( 2499 PWs) bands (ev):
-10.5682 -10.5682 -10.5667 -10.5667 -8.0154 -8.0154 -8.0108 -8.0108
-8.0023 -8.0023 -4.4049 -4.4049 1.3892 1.3892 5.4740 5.4740
6.4706 6.4706 6.6497 6.6497 9.4940 9.4940 11.1605 11.1605
11.3699 11.3699 13.1551 13.1552
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3499 ( 2475 PWs) bands (ev):
-10.5692 -10.5692 -10.5644 -10.5644 -8.0227 -8.0227 -8.0076 -8.0076
-7.9969 -7.9969 -3.9190 -3.9190 0.2081 0.2081 5.7823 5.7823
6.5950 6.5950 7.0628 7.0628 8.4611 8.4611 9.7924 9.7924
10.1432 10.1432 13.7124 13.7124
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.5249 ( 2470 PWs) bands (ev):
-10.5701 -10.5701 -10.5626 -10.5626 -8.0286 -8.0286 -8.0050 -8.0050
-7.9926 -7.9926 -3.3116 -3.3116 -0.8468 -0.8468 6.1092 6.1092
6.7565 6.7565 7.3964 7.3964 7.6797 7.6797 8.8933 8.8933
9.3517 9.3517 15.2012 15.2012
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 2499 PWs) bands (ev):
-10.5682 -10.5682 -10.5667 -10.5667 -8.0154 -8.0154 -8.0108 -8.0108
-8.0023 -8.0023 -4.4049 -4.4049 1.3892 1.3892 5.4740 5.4740
6.4706 6.4706 6.6497 6.6497 9.4940 9.4940 11.1605 11.1605
11.3699 11.3699 13.1551 13.1552
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.1166 ( 2473 PWs) bands (ev):
-10.5679 -10.5679 -10.5669 -10.5669 -8.0170 -8.0170 -8.0111 -8.0111
-8.0009 -8.0009 -4.3470 -4.3470 1.3336 1.3336 5.2337 5.2337
6.0936 6.0936 7.1173 7.1173 9.0492 9.0492 11.2229 11.2229
12.2086 12.2086 12.3342 12.3342
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.2916 ( 2475 PWs) bands (ev):
-10.5688 -10.5688 -10.5653 -10.5653 -8.0238 -8.0238 -8.0103 -8.0103
-7.9958 -7.9958 -3.9654 -3.9654 0.5487 0.5487 5.1919 5.1919
5.9527 5.9527 6.7236 6.7236 9.0390 9.0390 10.6445 10.6445
11.5018 11.5018 12.4257 12.4257
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 2476 PWs) bands (ev):
-10.5697 -10.5697 -10.5637 -10.5637 -8.0296 -8.0296 -8.0090 -8.0090
-7.9917 -7.9917 -3.3799 -3.3799 -0.4701 -0.4701 5.3824 5.3824
5.7311 5.7311 6.3136 6.3136 9.1881 9.1881 10.0516 10.0516
10.6101 10.6101 13.3947 13.3947
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 2469 PWs) bands (ev):
-10.5699 -10.5699 -10.5632 -10.5632 -8.0303 -8.0303 -8.0087 -8.0087
-7.9910 -7.9910 -3.0997 -3.0997 -0.8978 -0.8978 5.0567 5.0567
5.9869 5.9869 6.7364 6.7364 8.6170 8.6170 9.5800 9.5800
10.7454 10.7454 14.9606 14.9606
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 2462 PWs) bands (ev):
-10.5693 -10.5693 -10.5642 -10.5642 -8.0253 -8.0253 -8.0101 -8.0101
-7.9938 -7.9938 -3.5798 -3.5798 -0.2119 -0.2119 4.8975 4.8975
6.5229 6.5229 7.3028 7.3028 8.1739 8.1739 9.2983 9.2983
11.3580 11.3580 13.8874 13.8874
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 2487 PWs) bands (ev):
-10.5685 -10.5685 -10.5657 -10.5657 -8.0189 -8.0189 -8.0110 -8.0110
-7.9986 -7.9986 -4.1262 -4.1262 0.7529 0.7529 5.1849 5.1849
6.5382 6.5382 7.2086 7.2086 8.6538 8.6538 9.9349 9.9349
11.6567 11.6567 13.2906 13.2906
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 2475 PWs) bands (ev):
-10.5692 -10.5692 -10.5644 -10.5644 -8.0227 -8.0227 -8.0076 -8.0076
-7.9969 -7.9969 -3.9190 -3.9190 0.2081 0.2081 5.7823 5.7823
6.5950 6.5950 7.0628 7.0628 8.4611 8.4611 9.7924 9.7924
10.1432 10.1432 13.7124 13.7124
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 2475 PWs) bands (ev):
-10.5688 -10.5688 -10.5653 -10.5653 -8.0238 -8.0238 -8.0103 -8.0103
-7.9958 -7.9958 -3.9654 -3.9654 0.5487 0.5487 5.1919 5.1919
5.9527 5.9527 6.7236 6.7236 9.0390 9.0390 10.6445 10.6445
11.5018 11.5018 12.4257 12.4257
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 2469 PWs) bands (ev):
-10.5698 -10.5698 -10.5650 -10.5650 -8.0344 -8.0344 -8.0107 -8.0107
-7.9902 -7.9902 -3.7116 -3.7116 0.5373 0.5373 4.6898 4.6898
5.3244 5.3244 5.4468 5.4468 10.5091 10.5091 11.3435 11.3435
11.6429 11.6429 12.7520 12.7520
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 2468 PWs) bands (ev):
-10.5708 -10.5708 -10.5641 -10.5641 -8.0420 -8.0420 -8.0107 -8.0107
-7.9861 -7.9861 -3.2548 -3.2548 0.0214 0.0214 4.2060 4.2060
4.6902 4.6902 5.3989 5.3989 10.8648 10.8648 11.4642 11.4642
12.1025 12.1025 12.5553 12.5553
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 2468 PWs) bands (ev):
-10.5704 -10.5704 -10.5641 -10.5641 -8.0401 -8.0401 -8.0114 -8.0114
-7.9869 -7.9869 -2.8973 -2.8973 -0.5556 -0.5556 3.6932 3.6932
5.0779 5.0779 5.7855 5.7855 10.0895 10.0895 11.1332 11.1332
12.6177 12.6177 13.1375 13.1375
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 2467 PWs) bands (ev):
-10.5694 -10.5694 -10.5644 -10.5644 -8.0314 -8.0314 -8.0126 -8.0126
-7.9903 -7.9903 -3.0923 -3.0923 -0.5721 -0.5721 3.9251 3.9251
5.7868 5.7868 6.5042 6.5042 9.0747 9.0747 10.1089 10.1089
12.4436 12.4436 14.7487 14.7490
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 2462 PWs) bands (ev):
-10.5693 -10.5693 -10.5642 -10.5642 -8.0253 -8.0253 -8.0101 -8.0101
-7.9938 -7.9938 -3.5798 -3.5798 -0.2119 -0.2119 4.8975 4.8975
6.5229 6.5229 7.3028 7.3028 8.1739 8.1739 9.2983 9.2983
11.3580 11.3580 13.8874 13.8874
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 2470 PWs) bands (ev):
-10.5701 -10.5701 -10.5626 -10.5626 -8.0286 -8.0286 -8.0050 -8.0050
-7.9926 -7.9926 -3.3116 -3.3116 -0.8468 -0.8468 6.1092 6.1092
6.7565 6.7565 7.3964 7.3964 7.6797 7.6797 8.8933 8.8933
9.3517 9.3517 15.2012 15.2012
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 2476 PWs) bands (ev):
-10.5697 -10.5697 -10.5637 -10.5637 -8.0296 -8.0296 -8.0090 -8.0090
-7.9917 -7.9917 -3.3799 -3.3799 -0.4701 -0.4701 5.3823 5.3823
5.7311 5.7311 6.3136 6.3136 9.1881 9.1881 10.0516 10.0516
10.6101 10.6101 13.3947 13.3947
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 2468 PWs) bands (ev):
-10.5708 -10.5708 -10.5641 -10.5641 -8.0420 -8.0420 -8.0107 -8.0107
-7.9861 -7.9861 -3.2548 -3.2548 0.0214 0.0214 4.2060 4.2060
4.6902 4.6902 5.3989 5.3989 10.8648 10.8648 11.4642 11.4642
12.1025 12.1025 12.5553 12.5553
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 2470 PWs) bands (ev):
-10.5726 -10.5726 -10.5634 -10.5634 -8.0537 -8.0537 -8.0107 -8.0107
-7.9805 -7.9805 -3.0192 -3.0192 0.2715 0.2715 3.2230 3.2230
4.2825 4.2825 5.0064 5.0064 10.8343 10.8343 11.8752 11.8752
13.5076 13.5076 13.6318 13.6318
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 2460 PWs) bands (ev):
-10.5723 -10.5723 -10.5635 -10.5635 -8.0525 -8.0525 -8.0109 -8.0109
-7.9814 -7.9814 -2.8559 -2.8559 -0.0089 -0.0089 3.0015 3.0015
4.4565 4.4565 5.1581 5.1581 11.0875 11.0875 11.5791 11.5791
12.9365 12.9365 13.8970 13.8970
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 2468 PWs) bands (ev):
-10.5704 -10.5704 -10.5641 -10.5641 -8.0401 -8.0401 -8.0114 -8.0114
-7.9869 -7.9869 -2.8973 -2.8973 -0.5556 -0.5556 3.6932 3.6932
5.0779 5.0779 5.7855 5.7855 10.0895 10.0895 11.1332 11.1332
12.6177 12.6177 13.1375 13.1375
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 2469 PWs) bands (ev):
-10.5699 -10.5699 -10.5632 -10.5632 -8.0303 -8.0303 -8.0087 -8.0087
-7.9910 -7.9910 -3.0997 -3.0997 -0.8978 -0.8978 5.0567 5.0567
5.9869 5.9869 6.7364 6.7364 8.6170 8.6170 9.5800 9.5800
10.7454 10.7454 14.9606 14.9606
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 2475 PWs) bands (ev):
-10.5688 -10.5688 -10.5653 -10.5653 -8.0238 -8.0238 -8.0103 -8.0103
-7.9958 -7.9958 -3.9654 -3.9654 0.5487 0.5487 5.1919 5.1919
5.9527 5.9527 6.7236 6.7236 9.0390 9.0390 10.6445 10.6445
11.5018 11.5018 12.4257 12.4257
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 2487 PWs) bands (ev):
-10.5685 -10.5685 -10.5657 -10.5657 -8.0189 -8.0189 -8.0110 -8.0110
-7.9986 -7.9986 -4.1262 -4.1262 0.7529 0.7529 5.1849 5.1849
6.5382 6.5382 7.2086 7.2086 8.6538 8.6538 9.9349 9.9349
11.6567 11.6567 13.2906 13.2906
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 2476 PWs) bands (ev):
-10.5694 -10.5694 -10.5647 -10.5647 -8.0307 -8.0307 -8.0110 -8.0110
-7.9914 -7.9914 -3.5287 -3.5287 0.0104 0.0104 4.5876 4.5876
5.4861 5.4861 6.3570 6.3570 9.5111 9.5111 10.5265 10.5265
11.7901 11.7901 12.9421 12.9421
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 2461 PWs) bands (ev):
-10.5698 -10.5698 -10.5642 -10.5642 -8.0352 -8.0352 -8.0111 -8.0111
-7.9892 -7.9892 -3.0307 -3.0307 -0.5859 -0.5859 4.2972 4.2972
4.6767 4.6767 6.8978 6.8978 8.8263 8.8263 11.2424 11.2424
11.9924 11.9924 13.6614 13.6614
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 2476 PWs) bands (ev):
-10.5697 -10.5697 -10.5637 -10.5637 -8.0296 -8.0296 -8.0090 -8.0090
-7.9917 -7.9917 -3.3799 -3.3799 -0.4701 -0.4701 5.3824 5.3824
5.7311 5.7311 6.3136 6.3136 9.1881 9.1881 10.0516 10.0516
10.6101 10.6101 13.3947 13.3947
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 2462 PWs) bands (ev):
-10.5693 -10.5693 -10.5642 -10.5642 -8.0253 -8.0253 -8.0101 -8.0101
-7.9938 -7.9938 -3.5798 -3.5798 -0.2119 -0.2119 4.8975 4.8975
6.5229 6.5229 7.3028 7.3028 8.1739 8.1739 9.2983 9.2983
11.3580 11.3580 13.8874 13.8874
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 2476 PWs) bands (ev):
-10.5694 -10.5694 -10.5647 -10.5647 -8.0307 -8.0307 -8.0110 -8.0110
-7.9914 -7.9914 -3.5287 -3.5287 0.0104 0.0104 4.5876 4.5876
5.4861 5.4861 6.3570 6.3570 9.5111 9.5111 10.5265 10.5265
11.7901 11.7901 12.9421 12.9421
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 2468 PWs) bands (ev):
-10.5708 -10.5708 -10.5641 -10.5641 -8.0420 -8.0420 -8.0107 -8.0107
-7.9861 -7.9861 -3.2548 -3.2548 0.0214 0.0214 4.2060 4.2060
4.6902 4.6902 5.3989 5.3989 10.8648 10.8648 11.4642 11.4642
12.1025 12.1025 12.5553 12.5553
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 2457 PWs) bands (ev):
-10.5713 -10.5713 -10.5640 -10.5640 -8.0469 -8.0469 -8.0108 -8.0108
-7.9844 -7.9844 -2.9171 -2.9171 -0.1893 -0.1893 3.4578 3.4578
4.1597 4.1597 5.9161 5.9161 10.3538 10.3538 11.6211 11.6211
12.9533 12.9533 13.4554 13.4554
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 2473 PWs) bands (ev):
-10.5704 -10.5704 -10.5643 -10.5643 -8.0430 -8.0430 -8.0109 -8.0109
-7.9868 -7.9868 -2.7966 -2.7966 -0.4708 -0.4708 3.4667 3.4667
4.0868 4.0868 6.7648 6.7648 9.2261 9.2261 12.1745 12.1745
12.9308 12.9308 13.6327 13.6327
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 2461 PWs) bands (ev):
-10.5698 -10.5698 -10.5642 -10.5642 -8.0352 -8.0352 -8.0111 -8.0111
-7.9892 -7.9892 -3.0307 -3.0307 -0.5859 -0.5859 4.2972 4.2972
4.6767 4.6767 6.8978 6.8978 8.8263 8.8263 11.2424 11.2424
11.9924 11.9924 13.6614 13.6614
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 2469 PWs) bands (ev):
-10.5699 -10.5699 -10.5632 -10.5632 -8.0303 -8.0303 -8.0087 -8.0087
-7.9910 -7.9910 -3.0997 -3.0997 -0.8978 -0.8978 5.0567 5.0567
5.9869 5.9869 6.7364 6.7364 8.6170 8.6170 9.5800 9.5800
10.7454 10.7454 14.9606 14.9606
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 2461 PWs) bands (ev):
-10.5698 -10.5698 -10.5642 -10.5642 -8.0352 -8.0352 -8.0111 -8.0111
-7.9892 -7.9892 -3.0307 -3.0307 -0.5859 -0.5859 4.2972 4.2972
4.6767 4.6767 6.8978 6.8978 8.8263 8.8263 11.2424 11.2424
11.9924 11.9924 13.6614 13.6614
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 2457 PWs) bands (ev):
-10.5713 -10.5713 -10.5640 -10.5640 -8.0469 -8.0469 -8.0108 -8.0108
-7.9844 -7.9844 -2.9171 -2.9171 -0.1893 -0.1893 3.4578 3.4578
4.1597 4.1597 5.9161 5.9161 10.3538 10.3538 11.6211 11.6211
12.9533 12.9533 13.4554 13.4554
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 2460 PWs) bands (ev):
-10.5723 -10.5723 -10.5635 -10.5635 -8.0525 -8.0525 -8.0109 -8.0109
-7.9814 -7.9814 -2.8559 -2.8559 -0.0089 -0.0089 3.0015 3.0015
4.4565 4.4565 5.1581 5.1581 11.0875 11.0875 11.5791 11.5791
12.9365 12.9365 13.8970 13.8970
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 2468 PWs) bands (ev):
-10.5704 -10.5704 -10.5641 -10.5641 -8.0401 -8.0401 -8.0114 -8.0114
-7.9869 -7.9869 -2.8973 -2.8973 -0.5556 -0.5556 3.6932 3.6932
5.0779 5.0779 5.7855 5.7855 10.0895 10.0895 11.1332 11.1332
12.6177 12.6177 13.1375 13.1375
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 2461 PWs) bands (ev):
-10.5698 -10.5698 -10.5642 -10.5642 -8.0352 -8.0352 -8.0111 -8.0111
-7.9892 -7.9892 -3.0307 -3.0307 -0.5859 -0.5859 4.2972 4.2972
4.6767 4.6767 6.8978 6.8978 8.8263 8.8263 11.2424 11.2424
11.9924 11.9924 13.6614 13.6614
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 2467 PWs) bands (ev):
-10.5694 -10.5694 -10.5644 -10.5644 -8.0314 -8.0314 -8.0126 -8.0126
-7.9903 -7.9903 -3.0923 -3.0923 -0.5721 -0.5721 3.9251 3.9251
5.7868 5.7868 6.5042 6.5042 9.0747 9.0747 10.1089 10.1089
12.4436 12.4436 14.7487 14.7487
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 2473 PWs) bands (ev):
-10.5704 -10.5704 -10.5643 -10.5643 -8.0430 -8.0430 -8.0109 -8.0109
-7.9868 -7.9868 -2.7966 -2.7966 -0.4708 -0.4708 3.4667 3.4667
4.0868 4.0868 6.7648 6.7648 9.2261 9.2261 12.1745 12.1745
12.9308 12.9308 13.6327 13.6327
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 7.5381 ev
! total energy = -163.61083704 Ry
Harris-Foulkes estimate = -163.61083704 Ry
estimated scf accuracy < 3.3E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -48.19997427 Ry
hartree contribution = 35.69861152 Ry
xc contribution = -48.88470185 Ry
ewald contribution = -102.22477241 Ry
smearing contrib. (-TS) = -0.00000003 Ry
convergence has been achieved in 7 iterations
Writing output data file TePb.save
init_run : 0.71s CPU 0.78s WALL ( 1 calls)
electrons : 15.78s CPU 16.18s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.51s CPU 0.54s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
Called by electrons:
c_bands : 12.95s CPU 13.26s WALL ( 8 calls)
sum_band : 2.57s CPU 2.62s WALL ( 8 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls)
v_h : 0.01s CPU 0.00s WALL ( 8 calls)
v_xc : 0.01s CPU 0.02s WALL ( 8 calls)
newd : 0.25s CPU 0.26s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.03s WALL ( 748 calls)
cegterg : 12.43s CPU 12.68s WALL ( 352 calls)
Called by sum_band:
sum_band:bec : 0.69s CPU 0.70s WALL ( 352 calls)
addusdens : 0.12s CPU 0.13s WALL ( 8 calls)
Called by *egterg:
h_psi : 8.86s CPU 9.06s WALL ( 1373 calls)
s_psi : 0.24s CPU 0.25s WALL ( 1373 calls)
g_psi : 0.01s CPU 0.01s WALL ( 977 calls)
cdiaghg : 3.03s CPU 3.13s WALL ( 1285 calls)
cegterg:over : 0.28s CPU 0.23s WALL ( 977 calls)
cegterg:upda : 0.17s CPU 0.18s WALL ( 977 calls)
cegterg:last : 0.11s CPU 0.08s WALL ( 352 calls)
cdiaghg:chol : 0.21s CPU 0.17s WALL ( 1285 calls)
cdiaghg:inve : 0.06s CPU 0.04s WALL ( 1285 calls)
cdiaghg:para : 0.19s CPU 0.22s WALL ( 2570 calls)
Called by h_psi:
h_psi:vloc : 8.35s CPU 8.47s WALL ( 1373 calls)
h_psi:vnl : 0.51s CPU 0.58s WALL ( 1373 calls)
add_vuspsi : 0.27s CPU 0.33s WALL ( 1373 calls)
General routines
calbec : 0.30s CPU 0.33s WALL ( 1725 calls)
fft : 0.05s CPU 0.04s WALL ( 242 calls)
ffts : 0.00s CPU 0.01s WALL ( 64 calls)
fftw : 9.33s CPU 9.56s WALL ( 123424 calls)
interpolate : 0.02s CPU 0.02s WALL ( 64 calls)
Parallel routines
fft_scatter : 3.59s CPU 3.64s WALL ( 123730 calls)
PWSCF : 19.16s CPU 20.91s WALL
This run was terminated on: 21: 5:15 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=