Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:28:34
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
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 50 50 14 1429 1429 216
Max 51 51 15 1434 1434 220
Sum 1813 1813 511 51493 51493 7799
bravais-lattice index = 14
lattice parameter (alat) = 8.0254 a.u.
unit-cell volume = 365.5043 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 26.00
number of Kohn-Sham states= 34
kinetic-energy cutoff = 103.0000 Ry
charge density cutoff = 412.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.025446 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 Li read from file:
/users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0
Pseudo is Ultrasoft, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1017 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Ir read from file:
/users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: cd4c837ca97213b67411386bdf0d9b77
Pseudo is Ultrasoft + core correction, Zval = 17.0
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. # 3 for Al read from file:
/users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d344aa71f13a435d235890da883ec65e
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1135 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Li 3.00 6.94100 Li( 1.00)
Ir 17.00 192.21700 Ir( 1.00)
Al 3.00 26.98150 Al( 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: 51493 G-vectors FFT dimensions: ( 54, 54, 54)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.19 Mb ( 368, 34)
NL pseudopotentials 0.33 Mb ( 184, 116)
Each V/rho on FFT grid 0.09 Mb ( 5832)
Each G-vector array 0.01 Mb ( 1430)
G-vector shells 0.00 Mb ( 389)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.76 Mb ( 368, 136)
Each subspace H/S matrix 0.02 Mb ( 34, 34)
Each <psi_i|beta_j> matrix 0.12 Mb ( 116, 2, 34)
Arrays for rho mixing 0.71 Mb ( 5832, 8)
Initial potential from superposition of free atoms
starting charge 25.99071, renormalised to 26.00000
Starting wfc are 46 randomized atomic wfcs
total cpu time spent up to now is 4.2 secs
per-process dynamical memory: 43.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.8
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.92E-04, avg # of iterations = 3.9
total cpu time spent up to now is 13.5 secs
total energy = -250.40861729 Ry
Harris-Foulkes estimate = -250.43231037 Ry
estimated scf accuracy < 0.04983302 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.92E-04, avg # of iterations = 2.2
total cpu time spent up to now is 17.8 secs
total energy = -250.40264781 Ry
Harris-Foulkes estimate = -250.42365858 Ry
estimated scf accuracy < 0.03849670 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.48E-04, avg # of iterations = 2.1
total cpu time spent up to now is 22.0 secs
total energy = -250.41275427 Ry
Harris-Foulkes estimate = -250.42050401 Ry
estimated scf accuracy < 0.02101948 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.08E-05, avg # of iterations = 2.2
total cpu time spent up to now is 26.0 secs
total energy = -250.41619767 Ry
Harris-Foulkes estimate = -250.41619783 Ry
estimated scf accuracy < 0.00002966 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.14E-07, avg # of iterations = 4.5
total cpu time spent up to now is 31.8 secs
total energy = -250.41622135 Ry
Harris-Foulkes estimate = -250.41622310 Ry
estimated scf accuracy < 0.00000406 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.56E-08, avg # of iterations = 2.0
total cpu time spent up to now is 35.8 secs
total energy = -250.41622193 Ry
Harris-Foulkes estimate = -250.41622193 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 3.0
total cpu time spent up to now is 40.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev):
-79.5439 -79.5439 -46.4189 -46.4189 -33.8979 -33.8979 -32.9266 -32.9266
-32.9266 -32.9266 1.8655 1.8655 7.5969 7.5969 7.5969 7.5969
8.0782 8.0782 9.4491 9.4491 9.4491 9.4491 13.7366 13.7366
14.3211 14.3211 14.3211 14.3211 14.3525 14.3525 16.6453 16.6453
17.2980 17.2980
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 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 0.1750 ( 6435 PWs) bands (ev):
-79.5439 -79.5439 -46.4190 -46.4190 -33.8979 -33.8979 -32.9272 -32.9272
-32.9268 -32.9268 2.1198 2.1198 7.4007 7.4007 7.6521 7.6521
8.1016 8.1016 9.2753 9.2753 9.4015 9.4015 12.8190 12.8190
14.1084 14.1084 14.3962 14.3962 14.7144 14.7144 16.1734 16.1734
16.5151 16.5153
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 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 0.3499 ( 6435 PWs) bands (ev):
-79.5439 -79.5439 -46.4192 -46.4192 -33.8981 -33.8981 -32.9286 -32.9286
-32.9272 -32.9272 2.8388 2.8388 6.7565 6.7565 7.7055 7.7055
8.2678 8.2678 9.0808 9.0808 9.4953 9.4953 10.8444 10.8444
13.5039 13.5039 13.9494 13.9494 15.2032 15.2032 15.9571 15.9571
16.0887 16.0887
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
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 0.5249 ( 6445 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8982 -33.8982 -32.9297 -32.9297
-32.9275 -32.9275 3.7805 3.7805 5.9310 5.9310 7.6734 7.6734
8.2459 8.2459 9.0294 9.0294 9.8317 9.8317 9.8534 9.8534
12.5901 12.5901 13.0925 13.0925 15.3634 15.3634 15.9573 15.9573
16.3511 16.3511
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.0583 ( 6435 PWs) bands (ev):
-79.5439 -79.5439 -46.4190 -46.4190 -33.8979 -33.8979 -32.9272 -32.9272
-32.9268 -32.9268 2.1198 2.1198 7.4007 7.4007 7.6521 7.6521
8.1016 8.1016 9.2753 9.2753 9.4015 9.4015 12.8189 12.8189
14.1084 14.1084 14.3962 14.3962 14.7144 14.7144 16.1734 16.1734
16.5142 16.5153
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 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 0.1650 0.1166 ( 6423 PWs) bands (ev):
-79.5439 -79.5439 -46.4190 -46.4190 -33.8979 -33.8979 -32.9273 -32.9273
-32.9270 -32.9270 2.2075 2.2075 7.3869 7.3869 7.6770 7.6770
8.0929 8.0929 9.0511 9.0511 9.5422 9.5422 12.9498 12.9498
13.5741 13.5741 14.1094 14.1094 14.7538 14.7538 15.4720 15.4720
16.7276 16.7276
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 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 0.1650 0.2916 ( 6427 PWs) bands (ev):
-79.5439 -79.5439 -46.4191 -46.4191 -33.8980 -33.8980 -32.9284 -32.9284
-32.9274 -32.9274 2.7847 2.7847 6.9503 6.9503 7.7433 7.7433
8.2626 8.2626 8.7969 8.7969 9.6172 9.6172 11.2826 11.2826
12.6510 12.6510 13.6365 13.6365 15.2265 15.2265 15.8367 15.8367
16.8755 16.8755
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650 0.4666 ( 6448 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8980 -33.8980 -32.9296 -32.9296
-32.9279 -32.9279 3.7205 3.7205 6.2322 6.2322 7.6857 7.6857
8.2750 8.2750 8.9642 8.9642 9.5574 9.5574 9.9530 9.9530
12.0960 12.0960 12.7531 12.7531 15.4188 15.4188 16.6747 16.6747
16.8602 16.8602
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.5832 ( 6433 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8981 -33.8981 -32.9300 -32.9300
-32.9280 -32.9280 4.2370 4.2370 5.7942 5.7942 7.6221 7.6221
8.2456 8.2456 8.8110 8.8110 9.5924 9.5924 9.9146 9.9146
11.8163 11.8163 12.5914 12.5914 15.4847 15.4847 16.6150 16.6150
16.9115 16.9115
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
0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 6441 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8981 -33.8981 -32.9292 -32.9292
-32.9277 -32.9277 3.3788 3.3788 6.4766 6.4766 7.6564 7.6564
8.3577 8.3577 8.8803 8.8803 9.6803 9.6803 10.1717 10.1717
11.9446 11.9446 13.7410 13.7410 15.5359 15.5359 16.2803 16.2803
16.5287 16.5287
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
0.5186 0.5186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 6449 PWs) bands (ev):
-79.5439 -79.5439 -46.4191 -46.4191 -33.8980 -33.8980 -32.9280 -32.9280
-32.9272 -32.9272 2.5350 2.5350 7.0885 7.0885 7.6888 7.6888
8.2252 8.2252 8.9646 8.9646 9.5205 9.5205 11.8197 11.8197
12.7154 12.7154 15.0297 15.0297 15.3033 15.3033 15.7506 15.7506
15.8557 15.8557
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 0.9999 0.9999
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.1166 ( 6435 PWs) bands (ev):
-79.5439 -79.5439 -46.4192 -46.4192 -33.8981 -33.8981 -32.9286 -32.9286
-32.9272 -32.9272 2.8388 2.8388 6.7565 6.7565 7.7055 7.7055
8.2678 8.2678 9.0808 9.0808 9.4953 9.4953 10.8444 10.8444
13.5039 13.5039 13.9494 13.9494 15.2032 15.2032 15.9571 15.9571
16.0887 16.0887
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.0583 ( 6427 PWs) bands (ev):
-79.5439 -79.5439 -46.4191 -46.4191 -33.8980 -33.8980 -32.9284 -32.9284
-32.9274 -32.9274 2.7847 2.7847 6.9503 6.9503 7.7433 7.7433
8.2626 8.2626 8.7969 8.7969 9.6172 9.6172 11.2826 11.2826
12.6510 12.6510 13.6365 13.6365 15.2265 15.2265 15.8367 15.8367
16.8755 16.8755
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.2333 ( 6438 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8978 -33.8978 -32.9292 -32.9292
-32.9280 -32.9280 3.2183 3.2183 6.8618 6.8618 7.7936 7.7936
8.4231 8.4231 8.4333 8.4333 9.7865 9.7865 11.0672 11.0672
11.7976 11.7976 11.9405 11.9405 15.3421 15.3421 15.7332 15.7332
17.9464 17.9464
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 0.5928 0.5928 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 6447 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8976 -33.8976 -32.9302 -32.9302
-32.9285 -32.9285 4.0756 4.0756 6.4849 6.4849 7.4688 7.4688
8.4545 8.4545 8.7578 8.7578 9.4660 9.4660 10.0110 10.0110
11.0754 11.0754 11.6160 11.6160 15.6034 15.6034 16.2703 16.2703
18.1385 18.1385
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.6415 ( 6464 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8977 -33.8977 -32.9305 -32.9305
-32.9288 -32.9288 4.9880 4.9880 5.8999 5.8999 7.1451 7.1451
8.1929 8.1929 8.6546 8.6546 9.3706 9.3706 9.8780 9.8780
11.0720 11.0720 11.6466 11.6466 15.6960 15.6960 17.1599 17.1599
17.8015 17.8015
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.4666 ( 6447 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8979 -33.8979 -32.9300 -32.9300
-32.9285 -32.9285 4.3224 4.3224 6.1694 6.1694 7.3616 7.3616
8.3868 8.3868 8.8630 8.8630 8.9570 8.9570 10.3018 10.3018
10.8481 10.8481 12.6805 12.6805 15.6890 15.6890 17.3544 17.3544
17.5937 17.5938
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.3299-0.2916 ( 6441 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8981 -33.8981 -32.9292 -32.9292
-32.9277 -32.9277 3.3788 3.3788 6.4766 6.4766 7.6564 7.6564
8.3577 8.3577 8.8803 8.8803 9.6803 9.6803 10.1717 10.1717
11.9446 11.9446 13.7410 13.7410 15.5359 15.5359 16.2803 16.2803
16.5287 16.5287
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
0.5185 0.5185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 6445 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8982 -33.8982 -32.9297 -32.9297
-32.9275 -32.9275 3.7805 3.7805 5.9310 5.9310 7.6734 7.6734
8.2459 8.2459 9.0294 9.0294 9.8317 9.8317 9.8534 9.8534
12.5901 12.5901 13.0925 13.0925 15.3634 15.3634 15.9573 15.9573
16.3511 16.3511
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.0000 ( 6448 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8980 -33.8980 -32.9296 -32.9296
-32.9279 -32.9279 3.7206 3.7206 6.2322 6.2322 7.6857 7.6857
8.2750 8.2750 8.9642 8.9642 9.5574 9.5574 9.9530 9.9530
12.0960 12.0960 12.7531 12.7531 15.4188 15.4188 16.6747 16.6747
16.8602 16.8602
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949 0.1750 ( 6447 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8976 -33.8976 -32.9302 -32.9302
-32.9285 -32.9285 4.0756 4.0756 6.4849 6.4849 7.4688 7.4688
8.4545 8.4545 8.7578 8.7578 9.4660 9.4660 10.0110 10.0110
11.0754 11.0754 11.6160 11.6160 15.6034 15.6034 16.2703 16.2703
18.1385 18.1386
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949 0.3499 ( 6434 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8973 -33.8973 -32.9310 -32.9310
-32.9287 -32.9287 4.8172 4.8172 6.4870 6.4870 6.7265 6.7265
8.7955 8.7955 9.1448 9.1448 9.4733 9.4733 9.9519 9.9519
10.1435 10.1435 10.4803 10.4803 15.6265 15.6265 16.1148 16.1148
19.7137 19.7137
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.6999 ( 6477 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8974 -33.8974 -32.9311 -32.9311
-32.9289 -32.9289 5.6689 5.6689 6.0028 6.0028 6.3845 6.3845
8.4305 8.4305 9.1222 9.1222 9.3379 9.3379 9.7494 9.7494
10.4387 10.4387 10.6998 10.6998 15.7298 15.7298 16.3630 16.3630
18.9100 18.9101
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.5249 ( 6464 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8977 -33.8977 -32.9305 -32.9305
-32.9288 -32.9288 4.9880 4.9880 5.8999 5.8999 7.1451 7.1451
8.1929 8.1929 8.6546 8.6546 9.3706 9.3706 9.8780 9.8780
11.0720 11.0720 11.6466 11.6466 15.6960 15.6960 17.1599 17.1599
17.8014 17.8015
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4949-0.3499 ( 6433 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8981 -33.8981 -32.9300 -32.9300
-32.9280 -32.9280 4.2370 4.2370 5.7941 5.7941 7.6221 7.6221
8.2456 8.2456 8.8110 8.8110 9.5924 9.5924 9.9146 9.9146
11.8163 11.8163 12.5914 12.5914 15.4847 15.4847 16.6150 16.6150
16.9114 16.9114
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
0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 6427 PWs) bands (ev):
-79.5439 -79.5439 -46.4191 -46.4191 -33.8980 -33.8980 -32.9284 -32.9284
-32.9274 -32.9274 2.7847 2.7847 6.9503 6.9503 7.7433 7.7433
8.2626 8.2626 8.7969 8.7969 9.6172 9.6172 11.2826 11.2826
12.6510 12.6510 13.6365 13.6365 15.2265 15.2265 15.8367 15.8367
16.8755 16.8755
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.0000 ( 6449 PWs) bands (ev):
-79.5439 -79.5439 -46.4191 -46.4191 -33.8980 -33.8980 -32.9280 -32.9280
-32.9272 -32.9272 2.5350 2.5350 7.0885 7.0885 7.6888 7.6888
8.2252 8.2252 8.9646 8.9646 9.5205 9.5205 11.8196 11.8196
12.7154 12.7154 15.0297 15.0297 15.3033 15.3033 15.7506 15.7506
15.8557 15.8557
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 0.9999 0.9999
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474 0.3499 ( 6442 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8979 -33.8979 -32.9294 -32.9294
-32.9281 -32.9281 3.5013 3.5013 6.5974 6.5974 7.6650 7.6650
8.4761 8.4761 8.6095 8.6095 9.6706 9.6706 10.2458 10.2458
11.4267 11.4267 12.9832 12.9832 15.8239 15.8239 16.3355 16.3355
16.6566 16.6566
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2474-0.6999 ( 6470 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8978 -33.8978 -32.9302 -32.9302
-32.9286 -32.9286 4.4975 4.4975 6.0481 6.0481 7.5007 7.5007
8.0853 8.0853 8.7440 8.7440 9.3306 9.3306 10.0031 10.0031
11.0482 11.0482 12.2814 12.2814 15.9806 15.9806 16.5734 16.5734
17.4564 17.4564
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 6448 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8980 -33.8980 -32.9296 -32.9296
-32.9279 -32.9279 3.7205 3.7205 6.2322 6.2322 7.6857 7.6857
8.2750 8.2750 8.9642 8.9642 9.5574 9.5574 9.9530 9.9530
12.0960 12.0960 12.7531 12.7531 15.4188 15.4188 16.6747 16.6747
16.8602 16.8602
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.0583 ( 6441 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8981 -33.8981 -32.9292 -32.9292
-32.9277 -32.9277 3.3788 3.3788 6.4766 6.4766 7.6564 7.6564
8.3577 8.3577 8.8803 8.8803 9.6803 9.6803 10.1717 10.1717
11.9446 11.9446 13.7410 13.7410 15.5359 15.5359 16.2803 16.2803
16.5287 16.5287
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
0.5186 0.5186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 6442 PWs) bands (ev):
-79.5439 -79.5439 -46.4193 -46.4193 -33.8979 -33.8979 -32.9294 -32.9294
-32.9281 -32.9281 3.5013 3.5013 6.5974 6.5974 7.6650 7.6650
8.4761 8.4761 8.6095 8.6095 9.6705 9.6705 10.2458 10.2458
11.4267 11.4267 12.9832 12.9832 15.8239 15.8239 16.3355 16.3355
16.6566 16.6566
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124 0.2916 ( 6447 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8976 -33.8976 -32.9302 -32.9302
-32.9285 -32.9285 4.0756 4.0756 6.4849 6.4849 7.4688 7.4688
8.4545 8.4545 8.7578 8.7578 9.4660 9.4660 10.0110 10.0110
11.0754 11.0754 11.6160 11.6160 15.6034 15.6034 16.2703 16.2703
18.1385 18.1385
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.7582 ( 6470 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8975 -33.8975 -32.9307 -32.9307
-32.9289 -32.9289 5.0234 5.0234 6.2739 6.2739 6.9131 6.9131
7.9762 7.9762 9.0643 9.0643 9.3124 9.3124 10.0229 10.0229
10.2837 10.2837 11.4840 11.4840 15.9256 15.9256 16.4897 16.4897
17.8051 17.8051
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.5832 ( 6481 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8976 -33.8976 -32.9306 -32.9306
-32.9290 -32.9290 5.5449 5.5449 5.9093 5.9093 6.8677 6.8677
7.5342 7.5342 9.0826 9.0826 9.3396 9.3396 9.9269 9.9269
10.4236 10.4236 11.7948 11.7948 16.1572 16.1572 17.0633 17.0633
17.2503 17.2503
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4124-0.4082 ( 6470 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8978 -33.8978 -32.9302 -32.9302
-32.9286 -32.9286 4.4975 4.4975 6.0481 6.0481 7.5007 7.5007
8.0853 8.0853 8.7440 8.7440 9.3306 9.3306 10.0031 10.0031
11.0482 11.0482 12.2814 12.2814 15.9806 15.9806 16.5734 16.5734
17.4564 17.4564
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 6433 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8981 -33.8981 -32.9300 -32.9300
-32.9280 -32.9280 4.2370 4.2370 5.7941 5.7941 7.6221 7.6221
8.2456 8.2456 8.8110 8.8110 9.5924 9.5924 9.9146 9.9146
11.8163 11.8163 12.5914 12.5914 15.4847 15.4847 16.6150 16.6150
16.9115 16.9115
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
0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 6470 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8978 -33.8978 -32.9302 -32.9302
-32.9286 -32.9286 4.4975 4.4975 6.0481 6.0481 7.5007 7.5007
8.0853 8.0853 8.7440 8.7440 9.3306 9.3306 10.0031 10.0031
11.0482 11.0482 12.2814 12.2814 15.9806 15.9806 16.5734 16.5734
17.4564 17.4564
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 6470 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8975 -33.8975 -32.9308 -32.9308
-32.9289 -32.9289 5.0234 5.0234 6.2739 6.2739 6.9131 6.9131
7.9762 7.9762 9.0643 9.0643 9.3124 9.3124 10.0229 10.0229
10.2837 10.2837 11.4840 11.4840 15.9256 15.9256 16.4897 16.4897
17.8051 17.8051
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429-0.5774-0.4082 ( 6477 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8974 -33.8974 -32.9311 -32.9311
-32.9289 -32.9289 5.6689 5.6689 6.0028 6.0028 6.3845 6.3845
8.4305 8.4305 9.1222 9.1222 9.3379 9.3379 9.7493 9.7493
10.4387 10.4387 10.6998 10.6998 15.7299 15.7299 16.3630 16.3630
18.9100 18.9100
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.0583 ( 6464 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8977 -33.8977 -32.9305 -32.9305
-32.9288 -32.9288 4.9880 4.9880 5.8999 5.8999 7.1451 7.1451
8.1929 8.1929 8.6546 8.6546 9.3706 9.3706 9.8780 9.8780
11.0720 11.0720 11.6466 11.6466 15.6960 15.6960 17.1599 17.1599
17.8015 17.8015
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.2333 ( 6470 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8978 -33.8978 -32.9302 -32.9302
-32.9286 -32.9286 4.4975 4.4975 6.0481 6.0481 7.5007 7.5007
8.0853 8.0853 8.7440 8.7440 9.3306 9.3306 10.0031 10.0031
11.0482 11.0482 12.2814 12.2814 15.9806 15.9806 16.5734 16.5734
17.4564 17.4564
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 6447 PWs) bands (ev):
-79.5438 -79.5438 -46.4194 -46.4194 -33.8979 -33.8979 -32.9300 -32.9300
-32.9285 -32.9285 4.3224 4.3224 6.1694 6.1694 7.3616 7.3616
8.3868 8.3868 8.8630 8.8630 8.9570 8.9570 10.3018 10.3018
10.8480 10.8480 12.6805 12.6805 15.6890 15.6890 17.3544 17.3544
17.5936 17.5936
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857-0.6598-0.2916 ( 6481 PWs) bands (ev):
-79.5438 -79.5438 -46.4195 -46.4195 -33.8976 -33.8976 -32.9306 -32.9306
-32.9290 -32.9290 5.5449 5.5449 5.9093 5.9093 6.8677 6.8677
7.5342 7.5342 9.0826 9.0826 9.3396 9.3396 9.9269 9.9269
10.4236 10.4236 11.7948 11.7948 16.1572 16.1572 17.0633 17.0633
17.2503 17.2503
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 11.9456 ev
! total energy = -250.41622194 Ry
Harris-Foulkes estimate = -250.41622194 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -110.30733654 Ry
hartree contribution = 63.32156302 Ry
xc contribution = -47.29845755 Ry
ewald contribution = -156.13187009 Ry
smearing contrib. (-TS) = -0.00012079 Ry
convergence has been achieved in 7 iterations
Writing output data file LiAl2Ir.save
init_run : 1.82s CPU 1.93s WALL ( 1 calls)
electrons : 35.61s CPU 36.19s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.58s CPU 1.64s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 29.56s CPU 30.03s WALL ( 8 calls)
sum_band : 5.57s CPU 5.65s WALL ( 8 calls)
v_of_rho : 0.04s CPU 0.03s WALL ( 8 calls)
v_h : 0.01s CPU 0.00s WALL ( 8 calls)
v_xc : 0.02s CPU 0.03s WALL ( 8 calls)
newd : 0.46s CPU 0.49s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.09s CPU 0.11s WALL ( 748 calls)
cegterg : 27.65s CPU 27.93s WALL ( 352 calls)
Called by sum_band:
sum_band:bec : 1.08s CPU 1.09s WALL ( 352 calls)
addusdens : 0.29s CPU 0.30s WALL ( 8 calls)
Called by *egterg:
h_psi : 21.85s CPU 22.07s WALL ( 1435 calls)
s_psi : 0.74s CPU 0.78s WALL ( 1435 calls)
g_psi : 0.04s CPU 0.04s WALL ( 1039 calls)
cdiaghg : 4.24s CPU 4.34s WALL ( 1347 calls)
cegterg:over : 0.70s CPU 0.62s WALL ( 1039 calls)
cegterg:upda : 0.60s CPU 0.60s WALL ( 1039 calls)
cegterg:last : 0.22s CPU 0.21s WALL ( 352 calls)
cdiaghg:chol : 0.28s CPU 0.27s WALL ( 1347 calls)
cdiaghg:inve : 0.07s CPU 0.08s WALL ( 1347 calls)
cdiaghg:para : 0.34s CPU 0.29s WALL ( 2694 calls)
Called by h_psi:
h_psi:vloc : 20.02s CPU 20.18s WALL ( 1435 calls)
h_psi:vnl : 1.78s CPU 1.84s WALL ( 1435 calls)
add_vuspsi : 0.84s CPU 0.93s WALL ( 1435 calls)
General routines
calbec : 1.19s CPU 1.17s WALL ( 1787 calls)
fft : 0.05s CPU 0.05s WALL ( 154 calls)
fftw : 22.65s CPU 22.73s WALL ( 154128 calls)
Parallel routines
fft_scatter : 7.22s CPU 7.25s WALL ( 154282 calls)
PWSCF : 41.13s CPU 43.24s WALL
This run was terminated on: 18:29:18 24Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=