Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:45:49
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 & OpenMP), running on 144 processor cores
Number of MPI processes: 72
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 28 28 8 847 847 126
Max 29 29 9 852 852 130
Sum 2053 2053 583 61143 61143 9257
bravais-lattice index = 14
lattice parameter (alat) = 8.4851 a.u.
unit-cell volume = 431.9741 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 20.00
number of Kohn-Sham states= 28
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)= 8.485112 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 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
PseudoPot. # 3 for Ag read from file:
/users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 30ab375624a706b88a092e30a79375fd
Pseudo is Ultrasoft + core correction, Zval = 11.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1237 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)
Al 3.00 26.98150 Al( 1.00)
Ag 11.00 107.86820 Ag( 1.00)
6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 2) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 3) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( -1 0 0 )
( -1 1 0 )
( -1 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 inv. 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 inv. 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 )
double point group C_3v (3m)
there are 6 classes and 3 irreducible representations
the character table:
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 1.00 -1.00 -1.00 1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3s_v -3s_v
G_4 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
G_6 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 2 3
120 deg rotation - cryst. axis [0,0,1]
-2C3 -2 -3
120 deg rotation - cryst. axis [0,0,1] E
3s_v 4 5 -6
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 6 -4 -5
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: 61143 G-vectors FFT dimensions: ( 60, 60, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.09 Mb ( 218, 28)
NL pseudopotentials 0.16 Mb ( 109, 96)
Each V/rho on FFT grid 0.05 Mb ( 3600)
Each G-vector array 0.01 Mb ( 848)
G-vector shells 0.00 Mb ( 373)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.37 Mb ( 218, 112)
Each subspace H/S matrix 0.00 Mb ( 18, 18)
Each <psi_i|beta_j> matrix 0.08 Mb ( 96, 2, 28)
Arrays for rho mixing 0.44 Mb ( 3600, 8)
Initial potential from superposition of free atoms
starting charge 19.98812, renormalised to 20.00000
Starting wfc are 46 randomized atomic wfcs
total cpu time spent up to now is 7.0 secs
per-process dynamical memory: 8.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.70E-04, avg # of iterations = 3.0
total cpu time spent up to now is 19.5 secs
total energy = -119.09654492 Ry
Harris-Foulkes estimate = -119.14954565 Ry
estimated scf accuracy < 0.07253193 Ry
iteration # 2 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.63E-04, avg # of iterations = 2.5
total cpu time spent up to now is 25.3 secs
total energy = -119.10644799 Ry
Harris-Foulkes estimate = -119.17068029 Ry
estimated scf accuracy < 0.13897591 Ry
iteration # 3 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.63E-04, avg # of iterations = 2.0
total cpu time spent up to now is 30.9 secs
total energy = -119.13285472 Ry
Harris-Foulkes estimate = -119.13290381 Ry
estimated scf accuracy < 0.00034967 Ry
iteration # 4 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.75E-06, avg # of iterations = 5.1
total cpu time spent up to now is 39.9 secs
total energy = -119.13297203 Ry
Harris-Foulkes estimate = -119.13297296 Ry
estimated scf accuracy < 0.00001698 Ry
iteration # 5 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.49E-08, avg # of iterations = 2.3
total cpu time spent up to now is 45.1 secs
total energy = -119.13297451 Ry
Harris-Foulkes estimate = -119.13297447 Ry
estimated scf accuracy < 0.00000032 Ry
iteration # 6 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.59E-09, avg # of iterations = 3.1
total cpu time spent up to now is 51.7 secs
total energy = -119.13297465 Ry
Harris-Foulkes estimate = -119.13297467 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 7 ecut= 103.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-10, avg # of iterations = 2.0
total cpu time spent up to now is 57.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev):
-39.7838 -39.7838 -39.6039 -39.6039 -1.1853 -1.1853 0.7666 0.7666
0.7666 0.7666 1.1734 1.1734 1.4746 1.4746 1.4746 1.4746
9.0738 9.0738 9.1737 9.1737 9.1737 9.1737 9.4853 9.4853
9.5537 9.5537 9.5537 9.5537
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
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 ( 7646 PWs) bands (ev):
-39.7835 -39.7835 -39.6042 -39.6042 -1.0120 -1.0120 0.7723 0.7834
0.7938 0.7938 1.1990 1.1990 1.4512 1.4512 1.4771 1.4920
7.0519 7.0519 8.4684 8.4684 8.5070 8.5196 10.0524 10.0524
10.2072 10.2072 10.2729 10.2951
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
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 ( 7624 PWs) bands (ev):
-39.7827 -39.7827 -39.6048 -39.6048 -0.5681 -0.5681 0.7840 0.7976
0.9158 0.9158 1.2548 1.2548 1.4395 1.4395 1.5156 1.5342
4.8450 4.8450 7.9456 7.9456 7.9984 8.0138 9.7852 9.7852
9.8227 9.8268 9.8588 9.8588
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 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 ( 7627 PWs) bands (ev):
-39.7821 -39.7821 -39.6053 -39.6053 -0.1790 -0.1790 0.7865 0.7923
1.1921 1.1921 1.2552 1.2552 1.5715 1.5796 1.7377 1.7377
3.0568 3.0568 7.6885 7.6885 7.7758 7.7836 9.2255 9.2274
9.2431 9.2431 9.7263 9.7263
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 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 ( 7646 PWs) bands (ev):
-39.7835 -39.7835 -39.6042 -39.6042 -1.0120 -1.0120 0.7723 0.7834
0.7938 0.7938 1.1990 1.1990 1.4512 1.4512 1.4771 1.4920
7.0519 7.0519 8.4684 8.4684 8.5070 8.5196 10.0524 10.0524
10.2072 10.2072 10.2730 10.2951
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
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 ( 7623 PWs) bands (ev):
-39.7834 -39.7834 -39.6043 -39.6043 -0.9519 -0.9519 0.7797 0.7797
0.8045 0.8045 1.2084 1.2084 1.4347 1.4347 1.4978 1.4978
7.4290 7.4290 7.5307 7.5307 8.2452 8.2452 9.0876 9.0876
10.5521 10.5521 11.1628 11.1628
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
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 ( 7628 PWs) bands (ev):
-39.7828 -39.7828 -39.6048 -39.6048 -0.5902 -0.5829 0.7931 0.8186
0.8355 0.9030 1.2599 1.2666 1.3926 1.4421 1.5189 1.5443
5.5778 5.5974 6.8543 6.8577 7.5232 7.5754 9.3463 9.3531
10.3869 10.3970 11.2764 11.2979
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 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 ( 7620 PWs) bands (ev):
-39.7821 -39.7821 -39.6054 -39.6054 -0.1657 -0.1371 0.8016 0.8263
0.9987 1.1762 1.2841 1.2900 1.4545 1.5394 1.6609 1.6967
3.6896 3.6916 6.6653 6.6843 6.7857 6.8049 9.2035 9.2071
10.6441 10.6482 10.9177 10.9355
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 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 ( 7629 PWs) bands (ev):
-39.7819 -39.7819 -39.6055 -39.6055 -0.0449 -0.0066 0.8082 0.8164
1.1192 1.2485 1.2803 1.3240 1.5281 1.5478 1.9855 2.0784
2.8157 2.8265 6.2188 6.2497 7.0458 7.0572 9.2454 9.2555
10.1488 10.1523 11.0379 11.0436
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 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.4082 ( 7632 PWs) bands (ev):
-39.7823 -39.7823 -39.6052 -39.6052 -0.2969 -0.2732 0.8107 0.8156
0.9354 1.0680 1.2826 1.2991 1.4235 1.4536 1.5699 1.6335
4.3063 4.3082 6.1047 6.1309 7.8553 7.8737 9.4999 9.5197
10.0272 10.0314 11.3015 11.3033
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 0.8889 0.5400 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1650-0.2333 ( 7635 PWs) bands (ev):
-39.7830 -39.7830 -39.6046 -39.6046 -0.7443 -0.7387 0.7940 0.8032
0.8128 0.8603 1.2342 1.2500 1.4119 1.4221 1.5013 1.5309
6.2002 6.2736 6.5090 6.5887 8.8896 8.9176 9.8352 9.8798
9.9957 10.0185 10.7194 10.7517
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
0.0071 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 0.3299-0.1166 ( 7624 PWs) bands (ev):
-39.7827 -39.7827 -39.6048 -39.6048 -0.5681 -0.5681 0.7840 0.7976
0.9158 0.9158 1.2548 1.2548 1.4395 1.4395 1.5156 1.5342
4.8450 4.8450 7.9456 7.9456 7.9984 8.0138 9.7852 9.7852
9.8227 9.8268 9.8588 9.8588
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 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 ( 7628 PWs) bands (ev):
-39.7828 -39.7828 -39.6048 -39.6048 -0.5902 -0.5829 0.7931 0.8186
0.8355 0.9030 1.2599 1.2666 1.3926 1.4421 1.5189 1.5443
5.5778 5.5974 6.8543 6.8577 7.5232 7.5754 9.3463 9.3531
10.3869 10.3970 11.2764 11.2979
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 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 ( 7619 PWs) bands (ev):
-39.7824 -39.7824 -39.6051 -39.6051 -0.3282 -0.3282 0.7983 0.7983
0.9380 0.9380 1.2976 1.2976 1.4354 1.4354 1.5635 1.5635
5.8740 5.8740 6.0283 6.0283 6.0918 6.0918 8.9454 8.9454
9.4282 9.4282 12.6547 12.6551
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 0.9995 0.9995 0.9541 0.9541 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3299 0.4082 ( 7633 PWs) bands (ev):
-39.7819 -39.7819 -39.6056 -39.6056 0.0150 0.0536 0.7973 0.8338
0.9770 1.1805 1.3258 1.3623 1.4443 1.5752 1.7020 1.7266
4.2787 4.3105 5.4150 5.4931 5.7305 5.7399 9.0372 9.0403
9.8750 9.8941 12.6060 12.6103
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
k = 0.0000 0.3299-0.6415 ( 7609 PWs) bands (ev):
-39.7816 -39.7816 -39.6058 -39.6058 0.1539 0.2239 0.8168 0.9104
1.0047 1.2773 1.3221 1.4346 1.4569 1.5533 2.2247 2.3027
3.1106 3.1425 4.7455 4.7970 5.9800 5.9901 9.0442 9.0528
11.4813 11.4925 12.0491 12.0514
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
k = 0.0000 0.3299-0.4666 ( 7624 PWs) bands (ev):
-39.7818 -39.7818 -39.6056 -39.6056 0.0300 0.0938 0.8317 0.8983
0.9592 1.2414 1.3257 1.3694 1.4490 1.4912 1.7948 1.9155
3.8677 3.8865 4.6022 4.6476 6.7528 6.7666 9.2096 9.2242
11.5825 11.5855 12.1999 12.2121
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 ( 7632 PWs) bands (ev):
-39.7823 -39.7823 -39.6052 -39.6052 -0.2969 -0.2732 0.8107 0.8156
0.9354 1.0680 1.2826 1.2991 1.4235 1.4536 1.5699 1.6335
4.3062 4.3081 6.1048 6.1309 7.8553 7.8737 9.4998 9.5197
10.0272 10.0314 11.3015 11.3033
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 0.8889 0.5400 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4949-0.1750 ( 7627 PWs) bands (ev):
-39.7821 -39.7821 -39.6053 -39.6053 -0.1790 -0.1790 0.7865 0.7923
1.1921 1.1921 1.2552 1.2552 1.5715 1.5796 1.7377 1.7377
3.0568 3.0568 7.6885 7.6885 7.7758 7.7836 9.2255 9.2274
9.2431 9.2431 9.7263 9.7263
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 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 ( 7620 PWs) bands (ev):
-39.7821 -39.7821 -39.6054 -39.6054 -0.1657 -0.1371 0.8016 0.8263
0.9987 1.1762 1.2841 1.2900 1.4545 1.5394 1.6609 1.6967
3.6896 3.6916 6.6653 6.6843 6.7857 6.8049 9.2034 9.2071
10.6441 10.6482 10.9177 10.9355
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 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 ( 7633 PWs) bands (ev):
-39.7819 -39.7819 -39.6056 -39.6056 0.0150 0.0536 0.7973 0.8338
0.9770 1.1805 1.3258 1.3623 1.4443 1.5752 1.7020 1.7266
4.2787 4.3105 5.4150 5.4931 5.7305 5.7399 9.0372 9.0403
9.8750 9.8941 12.6060 12.6103
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
k = 0.0000 0.4949 0.3499 ( 7648 PWs) bands (ev):
-39.7816 -39.7816 -39.6058 -39.6058 0.2285 0.2285 0.7602 0.7602
1.2503 1.2503 1.3471 1.3471 1.6126 1.6126 1.9418 1.9418
3.7035 3.7035 5.1815 5.1815 5.2592 5.2592 8.8638 8.8638
8.9970 8.9970 14.4075 14.4075
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
k = 0.0000 0.4949-0.6999 ( 7614 PWs) bands (ev):
-39.7814 -39.7814 -39.6059 -39.6059 0.2648 0.3185 0.7725 0.8072
1.1597 1.3120 1.3406 1.4217 1.5555 1.6175 2.4559 2.5064
3.0208 3.0336 4.6613 4.7134 5.3124 5.3195 8.9235 8.9274
9.7194 9.7381 13.9652 13.9662
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
k = 0.0000 0.4949-0.5249 ( 7609 PWs) bands (ev):
-39.7816 -39.7816 -39.6058 -39.6058 0.1539 0.2239 0.8168 0.9104
1.0047 1.2773 1.3221 1.4346 1.4569 1.5533 2.2247 2.3027
3.1106 3.1425 4.7455 4.7970 5.9800 5.9901 9.0442 9.0528
11.4813 11.4925 12.0491 12.0514
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
k = 0.0000 0.4949-0.3499 ( 7629 PWs) bands (ev):
-39.7819 -39.7819 -39.6055 -39.6055 -0.0449 -0.0066 0.8082 0.8164
1.1192 1.2485 1.2803 1.3240 1.5281 1.5478 1.9855 2.0784
2.8157 2.8265 6.2188 6.2497 7.0458 7.0572 9.2454 9.2555
10.1488 10.1523 11.0379 11.0436
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 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.2474-0.1750 ( 7628 PWs) bands (ev):
-39.7828 -39.7828 -39.6048 -39.6048 -0.5902 -0.5829 0.7931 0.8186
0.8355 0.9030 1.2599 1.2666 1.3926 1.4421 1.5189 1.5443
5.5778 5.5974 6.8543 6.8577 7.5232 7.5754 9.3463 9.3531
10.3869 10.3969 11.2764 11.2979
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 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 ( 7635 PWs) bands (ev):
-39.7830 -39.7830 -39.6046 -39.6046 -0.7443 -0.7387 0.7940 0.8032
0.8128 0.8603 1.2343 1.2500 1.4119 1.4221 1.5013 1.5309
6.2002 6.2736 6.5090 6.5887 8.8896 8.9176 9.8352 9.8798
9.9957 10.0185 10.7194 10.7517
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
0.0071 0.0000 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 0.3499 ( 7631 PWs) bands (ev):
-39.7822 -39.7822 -39.6053 -39.6053 -0.2199 -0.1893 0.8216 0.8517
0.8713 1.0586 1.3161 1.3308 1.3681 1.4957 1.5764 1.6434
4.8402 4.8849 5.3944 5.4637 6.7710 6.8427 10.0083 10.0383
10.0595 10.0847 10.9551 11.0213
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 ( 7618 PWs) bands (ev):
-39.7817 -39.7817 -39.6057 -39.6057 0.0668 0.1330 0.8368 0.8676
0.9948 1.2564 1.3165 1.3817 1.4594 1.5257 1.9328 2.0314
3.4066 3.4287 5.1410 5.1956 6.0794 6.1495 9.8861 9.9028
10.4626 10.5358 11.8313 11.8575
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 0.9810 0.2300 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124-0.2333 ( 7620 PWs) bands (ev):
-39.7821 -39.7821 -39.6054 -39.6054 -0.1657 -0.1371 0.8016 0.8263
0.9987 1.1762 1.2841 1.2900 1.4545 1.5394 1.6609 1.6967
3.6896 3.6916 6.6653 6.6843 6.7857 6.8049 9.2035 9.2071
10.6441 10.6482 10.9177 10.9355
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 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 ( 7632 PWs) bands (ev):
-39.7823 -39.7823 -39.6052 -39.6052 -0.2969 -0.2732 0.8107 0.8156
0.9354 1.0680 1.2826 1.2991 1.4235 1.4536 1.5699 1.6335
4.3062 4.3081 6.1047 6.1309 7.8553 7.8737 9.4999 9.5197
10.0272 10.0314 11.3015 11.3033
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 0.8889 0.5400 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429 0.4124 0.1166 ( 7631 PWs) bands (ev):
-39.7822 -39.7822 -39.6053 -39.6053 -0.2199 -0.1893 0.8216 0.8517
0.8713 1.0586 1.3161 1.3308 1.3681 1.4957 1.5764 1.6434
4.8401 4.8849 5.3944 5.4637 6.7710 6.8427 10.0083 10.0383
10.0595 10.0847 10.9551 11.0213
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 ( 7633 PWs) bands (ev):
-39.7819 -39.7819 -39.6056 -39.6056 0.0150 0.0536 0.7973 0.8338
0.9770 1.1805 1.3258 1.3623 1.4443 1.5752 1.7020 1.7266
4.2787 4.3105 5.4150 5.4931 5.7305 5.7399 9.0372 9.0403
9.8750 9.8941 12.6060 12.6103
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
k = 0.1429 0.4124-0.7582 ( 7628 PWs) bands (ev):
-39.7815 -39.7815 -39.6059 -39.6058 0.2024 0.2760 0.8207 0.8407
1.0384 1.2758 1.3719 1.4084 1.4900 1.5800 2.1243 2.1992
3.5225 3.5470 4.7640 4.8312 5.1692 5.2318 9.7092 9.7287
9.8848 9.8906 12.3684 12.4090
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
k = 0.1429 0.4124-0.5832 ( 7616 PWs) bands (ev):
-39.7815 -39.7815 -39.6059 -39.6059 0.2177 0.3090 0.8533 0.9281
0.9727 1.3042 1.3373 1.4402 1.4822 1.5183 2.4734 2.5340
3.1301 3.1937 4.3542 4.4156 5.3220 5.3711 9.8868 9.8997
11.3072 11.3233 11.8999 11.9197
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
k = 0.1429 0.4124-0.4082 ( 7618 PWs) bands (ev):
-39.7817 -39.7817 -39.6057 -39.6057 0.0668 0.1330 0.8368 0.8676
0.9948 1.2564 1.3165 1.3817 1.4594 1.5257 1.9328 2.0314
3.4066 3.4287 5.1410 5.1956 6.0794 6.1495 9.8861 9.9028
10.4626 10.5358 11.8313 11.8575
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 0.9810 0.2300 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.1166 ( 7629 PWs) bands (ev):
-39.7819 -39.7819 -39.6055 -39.6055 -0.0449 -0.0066 0.8082 0.8164
1.1192 1.2485 1.2803 1.3240 1.5281 1.5478 1.9855 2.0784
2.8157 2.8265 6.2188 6.2497 7.0458 7.0572 9.2454 9.2555
10.1488 10.1523 11.0379 11.0436
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 0.0018 0.0002 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.4666 ( 7618 PWs) bands (ev):
-39.7817 -39.7817 -39.6057 -39.6057 0.0668 0.1330 0.8368 0.8676
0.9948 1.2564 1.3165 1.3817 1.4594 1.5257 1.9328 2.0314
3.4066 3.4287 5.1410 5.1956 6.0794 6.1495 9.8861 9.9028
10.4626 10.5358 11.8313 11.8575
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 0.9810 0.2300 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.1429-0.5774 0.6415 ( 7628 PWs) bands (ev):
-39.7815 -39.7815 -39.6059 -39.6058 0.2024 0.2760 0.8207 0.8407
1.0384 1.2758 1.3719 1.4084 1.4900 1.5800 2.1243 2.1992
3.5225 3.5470 4.7640 4.8312 5.1692 5.2318 9.7092 9.7287
9.8848 9.8906 12.3684 12.4090
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
k = 0.1429-0.5774-0.4082 ( 7614 PWs) bands (ev):
-39.7814 -39.7814 -39.6059 -39.6059 0.2648 0.3185 0.7725 0.8072
1.1597 1.3120 1.3406 1.4217 1.5555 1.6175 2.4559 2.5064
3.0208 3.0335 4.6613 4.7134 5.3124 5.3195 8.9235 8.9274
9.7194 9.7381 13.9652 13.9662
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
k = 0.2857-0.6598 0.0583 ( 7609 PWs) bands (ev):
-39.7816 -39.7816 -39.6058 -39.6058 0.1539 0.2239 0.8168 0.9104
1.0047 1.2773 1.3221 1.4346 1.4569 1.5533 2.2247 2.3027
3.1106 3.1425 4.7455 4.7970 5.9800 5.9901 9.0442 9.0528
11.4813 11.4925 12.0491 12.0514
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
k = 0.2857-0.6598 0.2333 ( 7618 PWs) bands (ev):
-39.7817 -39.7817 -39.6057 -39.6057 0.0668 0.1330 0.8368 0.8676
0.9948 1.2564 1.3165 1.3817 1.4594 1.5257 1.9328 2.0314
3.4066 3.4287 5.1410 5.1956 6.0794 6.1495 9.8861 9.9028
10.4626 10.5358 11.8313 11.8575
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 0.9810 0.2300 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.2857-0.6598 0.4082 ( 7624 PWs) bands (ev):
-39.7818 -39.7818 -39.6056 -39.6056 0.0300 0.0938 0.8317 0.8983
0.9592 1.2414 1.3257 1.3694 1.4490 1.4912 1.7948 1.9155
3.8677 3.8865 4.6022 4.6476 6.7528 6.7666 9.2096 9.2242
11.5825 11.5855 12.1999 12.2121
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 ( 7616 PWs) bands (ev):
-39.7815 -39.7815 -39.6059 -39.6059 0.2177 0.3090 0.8533 0.9281
0.9727 1.3042 1.3373 1.4402 1.4822 1.5183 2.4734 2.5340
3.1301 3.1937 4.3542 4.4156 5.3220 5.3711 9.8868 9.8997
11.3072 11.3233 11.8999 11.9197
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
the Fermi energy is 6.1330 ev
! total energy = -119.13297466 Ry
Harris-Foulkes estimate = -119.13297466 Ry
estimated scf accuracy < 3.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -42.96352807 Ry
hartree contribution = 31.35268691 Ry
xc contribution = -32.11858905 Ry
ewald contribution = -75.40337390 Ry
smearing contrib. (-TS) = -0.00017055 Ry
convergence has been achieved in 7 iterations
Writing output data file Li2AlAg.save
init_run : 5.86s CPU 3.11s WALL ( 1 calls)
electrons : 96.41s CPU 50.35s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.98s CPU 2.60s WALL ( 1 calls)
potinit : 0.08s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 81.64s CPU 42.62s WALL ( 8 calls)
sum_band : 13.59s CPU 7.09s WALL ( 8 calls)
v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls)
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
v_xc : 0.08s CPU 0.04s WALL ( 8 calls)
newd : 1.21s CPU 0.63s WALL ( 8 calls)
mix_rho : 0.05s CPU 0.03s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.15s CPU 0.12s WALL ( 748 calls)
cegterg : 79.64s CPU 41.61s WALL ( 352 calls)
Called by sum_band:
sum_band:bec : 2.62s CPU 1.30s WALL ( 352 calls)
addusdens : 0.43s CPU 0.23s WALL ( 8 calls)
Called by *egterg:
h_psi : 56.03s CPU 29.66s WALL ( 1458 calls)
s_psi : 1.34s CPU 0.73s WALL ( 1458 calls)
g_psi : 0.04s CPU 0.02s WALL ( 1062 calls)
cdiaghg : 21.82s CPU 10.96s WALL ( 1370 calls)
cegterg:over : 1.74s CPU 0.90s WALL ( 1062 calls)
cegterg:upda : 1.31s CPU 0.74s WALL ( 1062 calls)
cegterg:last : 0.48s CPU 0.25s WALL ( 352 calls)
cdiaghg:chol : 1.13s CPU 0.52s WALL ( 1370 calls)
cdiaghg:inve : 0.16s CPU 0.10s WALL ( 1370 calls)
cdiaghg:para : 1.37s CPU 0.68s WALL ( 2740 calls)
Called by h_psi:
h_psi:vloc : 52.60s CPU 27.91s WALL ( 1458 calls)
h_psi:vnl : 3.38s CPU 1.73s WALL ( 1458 calls)
add_vuspsi : 1.82s CPU 0.93s WALL ( 1458 calls)
General routines
calbec : 1.98s CPU 1.03s WALL ( 1810 calls)
fft : 0.23s CPU 0.12s WALL ( 154 calls)
fftw : 60.60s CPU 32.13s WALL ( 132204 calls)
Parallel routines
fft_scatter : 37.03s CPU 19.59s WALL ( 132358 calls)
PWSCF : 1m47.10s CPU 1m 1.07s WALL
This run was terminated on: 12:46:50 15Mar2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=