Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:12
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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 145 104 28 7697 4689 666
Max 147 105 29 7699 4713 671
Sum 5223 3759 1025 277129 169113 24071
bravais-lattice index = 14
lattice parameter (alat) = 17.8777 a.u.
unit-cell volume = 3762.2854 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 3
number of electrons = 144.00
number of Kohn-Sham states= 172
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 267.0000 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)= 17.877686 celldm(2)= 1.000000 celldm(3)= 0.857886
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.641028
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.641028 0.767517 0.000000 )
a(3) = ( 0.000000 0.000000 0.857886 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.835197 -0.000000 )
b(2) = ( 0.000000 1.302902 -0.000000 )
b(3) = ( 0.000000 0.000000 1.165656 )
PseudoPot. # 1 for Nb read from file:
/users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: c1e153ab096482f446ae869583c6ae55
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1227 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 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 Cl read from file:
/users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1157 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
Nb 13.00 92.90640 Nb( 1.00)
Al 3.00 26.98150 Al( 1.00)
Cl 7.00 35.45300 Cl( 1.00)
4 Sym. Ops., with inversion, found ( 2 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4289430 )
isym = 3 inversion
cryst. s( 3) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4289430 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 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
C2 2
180 deg rotation - cart. axis [0,0,1]
-C2 -2
180 deg rotation - cart. axis [0,0,1] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [0,0,1]
-s_h -4
inv. 180 deg rotation - cart. axis [0,0,1] E
Cartesian axes
number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.0000000 0.0000000 0.3885520), wk = 0.0740741
k( 3) = ( 0.0000000 0.4343007 -0.0000000), wk = 0.0740741
k( 4) = ( 0.0000000 0.4343007 0.3885520), wk = 0.1481481
k( 5) = ( 0.3333333 0.2783989 -0.0000000), wk = 0.0740741
k( 6) = ( 0.3333333 0.2783989 0.3885520), wk = 0.1481481
k( 7) = ( 0.3333333 0.7126996 -0.0000000), wk = 0.0740741
k( 8) = ( 0.3333333 0.7126996 0.3885520), wk = 0.1481481
k( 9) = ( 0.3333333 -0.1559017 0.0000000), wk = 0.0740741
k( 10) = ( 0.3333333 -0.1559017 0.3885520), wk = 0.1481481
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481
k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741
k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481
k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741
k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481
k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741
k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481
Dense grid: 277129 G-vectors FFT dimensions: ( 96, 96, 80)
Smooth grid: 169113 G-vectors FFT dimensions: ( 80, 80, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 3.13 Mb ( 1192, 172)
NL pseudopotentials 6.18 Mb ( 596, 680)
Each V/rho on FFT grid 0.42 Mb ( 27648)
Each G-vector array 0.06 Mb ( 7699)
G-vector shells 0.03 Mb ( 3865)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 12.51 Mb ( 1192, 688)
Each subspace H/S matrix 0.45 Mb ( 172, 172)
Each <psi_i|beta_j> matrix 3.57 Mb ( 680, 2, 172)
Arrays for rho mixing 3.38 Mb ( 27648, 8)
Check: negative/imaginary core charge= -0.000006 0.000000
Initial potential from superposition of free atoms
starting charge 143.99271, renormalised to 144.00000
Starting wfc are 196 randomized atomic wfcs
total cpu time spent up to now is 10.4 secs
per-process dynamical memory: 99.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.96E-04, avg # of iterations = 2.3
total cpu time spent up to now is 45.1 secs
total energy = -801.44044739 Ry
Harris-Foulkes estimate = -802.11411536 Ry
estimated scf accuracy < 0.98065943 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.81E-04, avg # of iterations = 3.2
total cpu time spent up to now is 67.2 secs
total energy = -800.53666969 Ry
Harris-Foulkes estimate = -802.58114911 Ry
estimated scf accuracy < 6.90229491 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.81E-04, avg # of iterations = 2.7
total cpu time spent up to now is 86.7 secs
total energy = -801.81689361 Ry
Harris-Foulkes estimate = -801.94067165 Ry
estimated scf accuracy < 0.50119367 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 101.2 secs
total energy = -801.84612466 Ry
Harris-Foulkes estimate = -801.85899824 Ry
estimated scf accuracy < 0.05224773 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.63E-05, avg # of iterations = 5.1
total cpu time spent up to now is 120.4 secs
total energy = -801.85002449 Ry
Harris-Foulkes estimate = -801.85255783 Ry
estimated scf accuracy < 0.00758939 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.27E-06, avg # of iterations = 5.7
total cpu time spent up to now is 141.4 secs
total energy = -801.85104523 Ry
Harris-Foulkes estimate = -801.85152990 Ry
estimated scf accuracy < 0.00107433 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.46E-07, avg # of iterations = 2.1
total cpu time spent up to now is 159.0 secs
total energy = -801.85127273 Ry
Harris-Foulkes estimate = -801.85129044 Ry
estimated scf accuracy < 0.00003990 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.77E-08, avg # of iterations = 2.1
total cpu time spent up to now is 177.3 secs
total energy = -801.85128342 Ry
Harris-Foulkes estimate = -801.85128567 Ry
estimated scf accuracy < 0.00000504 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-09, avg # of iterations = 2.0
total cpu time spent up to now is 195.3 secs
total energy = -801.85128454 Ry
Harris-Foulkes estimate = -801.85128480 Ry
estimated scf accuracy < 0.00000067 Ry
iteration # 10 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.63E-10, avg # of iterations = 2.0
total cpu time spent up to now is 213.5 secs
total energy = -801.85128466 Ry
Harris-Foulkes estimate = -801.85128470 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 11 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.47E-11, avg # of iterations = 2.0
total cpu time spent up to now is 231.0 secs
total energy = -801.85128468 Ry
Harris-Foulkes estimate = -801.85128468 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 12 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.24E-12, avg # of iterations = 2.0
total cpu time spent up to now is 249.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 21119 PWs) bands (ev):
-54.1878 -54.1878 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6653 -29.6653 -29.6653 -29.6653 -29.6201 -29.6201 -29.6199 -29.6199
-13.3044 -13.3044 -13.1445 -13.1445 -12.8072 -12.8072 -12.8016 -12.8016
-12.7707 -12.7707 -12.7587 -12.7587 -12.5747 -12.5747 -12.5352 -12.5352
-12.5302 -12.5302 -12.4476 -12.4476 -12.1220 -12.1220 -12.1045 -12.1045
-11.9128 -11.9128 -11.8921 -11.8921 -11.6743 -11.6743 -11.6543 -11.6543
-3.4611 -3.4611 -3.2771 -3.2771 -2.7353 -2.7353 -2.6893 -2.6893
-2.6231 -2.6231 -2.4777 -2.4777 -2.4572 -2.4572 -2.4082 -2.4082
-2.3059 -2.3059 -2.0557 -2.0557 -1.9906 -1.9906 -1.9156 -1.9156
-1.7454 -1.7454 -1.6951 -1.6951 -1.6697 -1.6697 -1.6391 -1.6391
-1.5942 -1.5942 -1.3869 -1.3869 -1.1556 -1.1556 -1.1075 -1.1075
-1.0157 -1.0157 -0.8696 -0.8696 -0.8423 -0.8423 -0.8246 -0.8246
-0.6693 -0.6693 -0.5376 -0.5376 -0.4734 -0.4734 -0.3322 -0.3322
-0.3205 -0.3205 -0.1984 -0.1984 -0.1572 -0.1572 -0.1469 -0.1469
0.1424 0.1424 0.1745 0.1745 0.2290 0.2290 0.2586 0.2586
0.3457 0.3457 0.4520 0.4520 0.4915 0.4915 0.5122 0.5122
0.5909 0.5909 0.6216 0.6216 0.6769 0.6769 0.7191 0.7191
0.7396 0.7396 0.8245 0.8245 0.8950 0.8950 1.0685 1.0685
3.3221 3.3221 3.4455 3.4455 3.5513 3.5513 3.6547 3.6547
3.7403 3.7403 3.8193 3.8193 5.5334 5.5334 5.6854 5.6854
5.7941 5.7941 6.2661 6.2661 7.0824 7.0824 8.1410 8.1410
8.6275 8.6275 8.6689 8.6689
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3886 ( 21164 PWs) bands (ev):
-54.1878 -54.1878 -54.1878 -54.1878 -31.7411 -31.7411 -31.7411 -31.7411
-29.6653 -29.6653 -29.6653 -29.6653 -29.6200 -29.6200 -29.6200 -29.6200
-13.2630 -13.2630 -13.1827 -13.1827 -12.8008 -12.8008 -12.7965 -12.7965
-12.7732 -12.7732 -12.7659 -12.7659 -12.5652 -12.5652 -12.5452 -12.5452
-12.4733 -12.4733 -12.4251 -12.4251 -12.1641 -12.1641 -12.1622 -12.1622
-11.9068 -11.9068 -11.8963 -11.8963 -11.6723 -11.6723 -11.6618 -11.6618
-3.4037 -3.4037 -3.3114 -3.3114 -2.6044 -2.6044 -2.5892 -2.5892
-2.5685 -2.5685 -2.5348 -2.5348 -2.3471 -2.3471 -2.2947 -2.2947
-2.1375 -2.1375 -2.0287 -2.0287 -1.9857 -1.9857 -1.9243 -1.9243
-1.8887 -1.8887 -1.7211 -1.7211 -1.6838 -1.6838 -1.6668 -1.6668
-1.5964 -1.5964 -1.5448 -1.5448 -1.2261 -1.2261 -1.1817 -1.1817
-0.9759 -0.9759 -0.8788 -0.8788 -0.7570 -0.7570 -0.7342 -0.7342
-0.7029 -0.7029 -0.6429 -0.6429 -0.5122 -0.5122 -0.4401 -0.4401
-0.3081 -0.3081 -0.2937 -0.2937 -0.1873 -0.1873 -0.0377 -0.0377
0.0316 0.0316 0.1813 0.1813 0.2214 0.2214 0.2769 0.2769
0.3378 0.3378 0.4448 0.4448 0.4598 0.4598 0.4682 0.4682
0.5436 0.5436 0.5621 0.5621 0.5801 0.5801 0.6630 0.6630
0.8537 0.8537 0.9005 0.9005 0.9054 0.9054 0.9842 0.9842
3.3010 3.3010 3.3687 3.3687 3.5380 3.5380 3.5994 3.5994
3.6889 3.6889 3.7378 3.7378 5.5823 5.5823 5.6563 5.6563
6.1730 6.1730 6.4289 6.4289 7.5129 7.5129 8.0605 8.0605
8.6894 8.6894 8.7719 8.7719
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.4343-0.0000 ( 21130 PWs) bands (ev):
-54.1878 -54.1878 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6654 -29.6654 -29.6653 -29.6653 -29.6201 -29.6201 -29.6199 -29.6199
-13.2623 -13.2623 -13.1699 -13.1699 -12.8167 -12.8167 -12.8146 -12.8146
-12.7764 -12.7764 -12.7628 -12.7628 -12.5803 -12.5803 -12.5568 -12.5568
-12.4976 -12.4976 -12.4501 -12.4501 -12.1176 -12.1176 -12.1052 -12.1052
-11.9030 -11.9030 -11.8907 -11.8907 -11.6778 -11.6778 -11.6557 -11.6557
-3.4024 -3.4024 -3.3095 -3.3095 -2.6995 -2.6995 -2.6438 -2.6438
-2.5593 -2.5593 -2.5385 -2.5385 -2.4295 -2.4295 -2.4029 -2.4029
-2.2228 -2.2228 -2.0727 -2.0727 -1.9842 -1.9842 -1.8525 -1.8525
-1.8363 -1.8363 -1.7789 -1.7789 -1.7667 -1.7667 -1.6960 -1.6960
-1.5896 -1.5896 -1.3399 -1.3399 -1.2567 -1.2567 -1.0882 -1.0882
-1.0320 -1.0320 -0.8582 -0.8582 -0.7960 -0.7960 -0.7620 -0.7620
-0.6270 -0.6270 -0.6092 -0.6092 -0.3918 -0.3918 -0.3455 -0.3455
-0.3014 -0.3014 -0.2826 -0.2826 -0.1067 -0.1067 0.0161 0.0161
0.0411 0.0411 0.1262 0.1262 0.1853 0.1853 0.3170 0.3170
0.3805 0.3805 0.4387 0.4387 0.4597 0.4597 0.5014 0.5014
0.5396 0.5396 0.5735 0.5735 0.5804 0.5804 0.6469 0.6469
0.7584 0.7584 0.8037 0.8037 0.9741 0.9741 1.0559 1.0559
3.3783 3.3783 3.4369 3.4369 3.5097 3.5097 3.6576 3.6576
3.7543 3.7543 3.8124 3.8124 5.4756 5.4756 5.5342 5.5342
5.9918 5.9918 6.2301 6.2301 7.5317 7.5317 8.1236 8.1236
8.4983 8.4983 8.6516 8.6516
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.4343 0.3886 ( 21128 PWs) bands (ev):
-54.1878 -54.1878 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6653 -29.6653 -29.6653 -29.6653 -29.6200 -29.6200 -29.6200 -29.6200
-13.2336 -13.2336 -13.1868 -13.1868 -12.8083 -12.8083 -12.8073 -12.8073
-12.7794 -12.7794 -12.7718 -12.7718 -12.5739 -12.5739 -12.5622 -12.5622
-12.4564 -12.4564 -12.4284 -12.4284 -12.1611 -12.1611 -12.1577 -12.1577
-11.9018 -11.9018 -11.8956 -11.8956 -11.6716 -11.6716 -11.6605 -11.6605
-3.3672 -3.3672 -3.3204 -3.3204 -2.5916 -2.5916 -2.5676 -2.5676
-2.5100 -2.5100 -2.5029 -2.5029 -2.3297 -2.3297 -2.2859 -2.2859
-2.1424 -2.1424 -2.0481 -2.0481 -2.0057 -2.0057 -1.9225 -1.9225
-1.8575 -1.8575 -1.7839 -1.7839 -1.7468 -1.7468 -1.7035 -1.7035
-1.5170 -1.5170 -1.4238 -1.4238 -1.2900 -1.2900 -1.2020 -1.2020
-0.9411 -0.9411 -0.9148 -0.9148 -0.8932 -0.8932 -0.8157 -0.8157
-0.6625 -0.6625 -0.6325 -0.6325 -0.5176 -0.5176 -0.4909 -0.4909
-0.4003 -0.4003 -0.2982 -0.2982 -0.0876 -0.0876 -0.0081 -0.0081
0.0657 0.0657 0.1776 0.1776 0.2365 0.2365 0.3419 0.3419
0.3736 0.3736 0.4169 0.4169 0.4269 0.4269 0.4769 0.4769
0.5323 0.5323 0.5531 0.5531 0.5844 0.5844 0.6120 0.6120
0.7906 0.7906 0.8291 0.8291 0.9419 0.9419 0.9976 0.9976
3.3461 3.3461 3.3847 3.3847 3.5053 3.5053 3.5951 3.5951
3.6848 3.6848 3.7234 3.7234 5.5310 5.5310 5.5645 5.5645
6.2934 6.2934 6.4344 6.4344 7.8062 7.8062 8.1139 8.1139
8.6201 8.6201 8.7356 8.7357
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2784-0.0000 ( 21130 PWs) bands (ev):
-54.1878 -54.1878 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6654 -29.6654 -29.6653 -29.6653 -29.6201 -29.6201 -29.6199 -29.6199
-13.2623 -13.2623 -13.1699 -13.1699 -12.8167 -12.8167 -12.8146 -12.8146
-12.7764 -12.7764 -12.7628 -12.7628 -12.5803 -12.5803 -12.5568 -12.5568
-12.4976 -12.4976 -12.4501 -12.4501 -12.1176 -12.1176 -12.1052 -12.1052
-11.9030 -11.9030 -11.8907 -11.8907 -11.6778 -11.6778 -11.6557 -11.6557
-3.4024 -3.4024 -3.3095 -3.3095 -2.6995 -2.6995 -2.6438 -2.6438
-2.5593 -2.5593 -2.5385 -2.5385 -2.4295 -2.4295 -2.4029 -2.4029
-2.2228 -2.2228 -2.0727 -2.0727 -1.9842 -1.9842 -1.8525 -1.8525
-1.8363 -1.8363 -1.7789 -1.7789 -1.7667 -1.7667 -1.6960 -1.6960
-1.5896 -1.5896 -1.3399 -1.3399 -1.2567 -1.2567 -1.0882 -1.0882
-1.0320 -1.0320 -0.8582 -0.8582 -0.7960 -0.7960 -0.7620 -0.7620
-0.6270 -0.6270 -0.6092 -0.6092 -0.3918 -0.3918 -0.3455 -0.3455
-0.3014 -0.3014 -0.2826 -0.2826 -0.1067 -0.1067 0.0161 0.0161
0.0411 0.0411 0.1262 0.1262 0.1853 0.1853 0.3170 0.3170
0.3805 0.3805 0.4387 0.4387 0.4597 0.4597 0.5014 0.5014
0.5396 0.5396 0.5735 0.5735 0.5804 0.5804 0.6469 0.6469
0.7584 0.7584 0.8037 0.8037 0.9741 0.9741 1.0559 1.0559
3.3783 3.3783 3.4369 3.4369 3.5097 3.5097 3.6576 3.6576
3.7543 3.7543 3.8124 3.8124 5.4756 5.4756 5.5342 5.5342
5.9918 5.9918 6.2301 6.2301 7.5317 7.5317 8.1236 8.1236
8.4983 8.4983 8.6516 8.6516
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2784 0.3886 ( 21128 PWs) bands (ev):
-54.1878 -54.1878 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6653 -29.6653 -29.6653 -29.6653 -29.6200 -29.6200 -29.6200 -29.6200
-13.2336 -13.2336 -13.1868 -13.1868 -12.8083 -12.8083 -12.8073 -12.8073
-12.7794 -12.7794 -12.7718 -12.7718 -12.5739 -12.5739 -12.5622 -12.5622
-12.4564 -12.4564 -12.4284 -12.4284 -12.1611 -12.1611 -12.1577 -12.1577
-11.9018 -11.9018 -11.8956 -11.8956 -11.6716 -11.6716 -11.6605 -11.6605
-3.3672 -3.3672 -3.3204 -3.3204 -2.5916 -2.5916 -2.5676 -2.5676
-2.5100 -2.5100 -2.5029 -2.5029 -2.3297 -2.3297 -2.2859 -2.2859
-2.1424 -2.1424 -2.0481 -2.0481 -2.0057 -2.0057 -1.9225 -1.9225
-1.8575 -1.8575 -1.7839 -1.7839 -1.7468 -1.7468 -1.7035 -1.7035
-1.5170 -1.5170 -1.4238 -1.4238 -1.2900 -1.2900 -1.2020 -1.2020
-0.9411 -0.9411 -0.9148 -0.9148 -0.8932 -0.8932 -0.8157 -0.8157
-0.6625 -0.6625 -0.6325 -0.6325 -0.5176 -0.5176 -0.4909 -0.4909
-0.4003 -0.4003 -0.2982 -0.2982 -0.0876 -0.0876 -0.0081 -0.0081
0.0657 0.0657 0.1776 0.1776 0.2365 0.2365 0.3419 0.3419
0.3736 0.3736 0.4169 0.4169 0.4269 0.4269 0.4769 0.4769
0.5323 0.5323 0.5531 0.5531 0.5844 0.5844 0.6120 0.6120
0.7906 0.7906 0.8291 0.8291 0.9419 0.9419 0.9976 0.9976
3.3461 3.3461 3.3847 3.3847 3.5053 3.5053 3.5951 3.5951
3.6848 3.6848 3.7234 3.7234 5.5310 5.5310 5.5645 5.5645
6.2934 6.2934 6.4344 6.4344 7.8062 7.8062 8.1139 8.1139
8.6201 8.6201 8.7357 8.7357
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.7127-0.0000 ( 21149 PWs) bands (ev):
-54.1878 -54.1878 -54.1877 -54.1877 -31.7412 -31.7412 -31.7411 -31.7411
-29.6654 -29.6654 -29.6653 -29.6653 -29.6201 -29.6201 -29.6199 -29.6199
-13.2129 -13.2129 -13.2116 -13.2116 -12.8442 -12.8442 -12.8032 -12.8032
-12.7845 -12.7845 -12.7605 -12.7605 -12.5827 -12.5827 -12.5562 -12.5562
-12.4738 -12.4738 -12.4623 -12.4623 -12.1148 -12.1148 -12.1079 -12.1079
-11.9046 -11.9046 -11.8840 -11.8840 -11.6789 -11.6789 -11.6547 -11.6547
-3.3852 -3.3852 -3.3295 -3.3295 -2.6871 -2.6871 -2.6082 -2.6082
-2.5273 -2.5273 -2.5170 -2.5170 -2.4636 -2.4636 -2.4050 -2.4050
-2.1421 -2.1421 -2.1062 -2.1062 -1.9939 -1.9939 -1.9059 -1.9059
-1.8987 -1.8987 -1.8168 -1.8168 -1.7512 -1.7512 -1.7189 -1.7189
-1.6165 -1.6165 -1.4128 -1.4128 -1.4005 -1.4005 -0.9603 -0.9603
-0.8839 -0.8839 -0.8640 -0.8640 -0.7421 -0.7421 -0.7172 -0.7172
-0.6772 -0.6772 -0.5343 -0.5343 -0.4280 -0.4280 -0.2909 -0.2909
-0.2665 -0.2665 -0.2260 -0.2260 -0.1902 -0.1902 0.0117 0.0117
0.0319 0.0319 0.0735 0.0735 0.1308 0.1308 0.3080 0.3080
0.3623 0.3623 0.4139 0.4139 0.4642 0.4642 0.5117 0.5117
0.5234 0.5234 0.5694 0.5694 0.6091 0.6091 0.6859 0.6859
0.7308 0.7308 0.7925 0.7925 0.9610 0.9610 1.1094 1.1094
3.4003 3.4003 3.4048 3.4048 3.4912 3.4912 3.6756 3.6756
3.7609 3.7609 3.8022 3.8022 5.4753 5.4753 5.5463 5.5463
6.0439 6.0439 6.2017 6.2017 7.7205 7.7205 8.0288 8.0288
8.4673 8.4674 8.5132 8.5132
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.7127 0.3886 ( 21122 PWs) bands (ev):
-54.1877 -54.1877 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6653 -29.6653 -29.6653 -29.6653 -29.6200 -29.6200 -29.6200 -29.6200
-13.2042 -13.2042 -13.2033 -13.2033 -12.8313 -12.8313 -12.8049 -12.8049
-12.7875 -12.7875 -12.7682 -12.7682 -12.5758 -12.5758 -12.5621 -12.5621
-12.4420 -12.4420 -12.4361 -12.4361 -12.1605 -12.1605 -12.1562 -12.1562
-11.9013 -11.9013 -11.8911 -11.8911 -11.6715 -11.6715 -11.6598 -11.6598
-3.3586 -3.3586 -3.3298 -3.3298 -2.5622 -2.5622 -2.5347 -2.5347
-2.5082 -2.5082 -2.4787 -2.4787 -2.3351 -2.3351 -2.3129 -2.3129
-2.1236 -2.1236 -2.0737 -2.0737 -2.0523 -2.0523 -1.9105 -1.9105
-1.8612 -1.8612 -1.8260 -1.8260 -1.7952 -1.7952 -1.7127 -1.7127
-1.4944 -1.4944 -1.4181 -1.4181 -1.3286 -1.3286 -1.1566 -1.1566
-0.9575 -0.9575 -0.9333 -0.9333 -0.8559 -0.8559 -0.7910 -0.7910
-0.6811 -0.6811 -0.6149 -0.6149 -0.4949 -0.4949 -0.4748 -0.4748
-0.3685 -0.3685 -0.3074 -0.3074 -0.1054 -0.1054 0.0042 0.0042
0.0686 0.0686 0.2146 0.2146 0.2302 0.2302 0.3093 0.3093
0.3503 0.3503 0.3835 0.3835 0.4127 0.4127 0.4874 0.4874
0.5399 0.5399 0.5580 0.5580 0.6071 0.6071 0.6215 0.6215
0.7957 0.7957 0.8277 0.8277 0.9077 0.9077 1.0141 1.0141
3.3654 3.3654 3.3824 3.3824 3.5074 3.5074 3.6012 3.6012
3.6819 3.6819 3.6983 3.6983 5.5327 5.5327 5.5697 5.5697
6.3331 6.3331 6.4298 6.4298 7.9113 7.9113 8.0742 8.0742
8.5639 8.5639 8.6249 8.6249
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1559 0.0000 ( 21136 PWs) bands (ev):
-54.1878 -54.1878 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6654 -29.6654 -29.6653 -29.6653 -29.6201 -29.6201 -29.6199 -29.6199
-13.2645 -13.2645 -13.1706 -13.1706 -12.8378 -12.8378 -12.8058 -12.8058
-12.7822 -12.7822 -12.7572 -12.7572 -12.5785 -12.5785 -12.5342 -12.5342
-12.4958 -12.4958 -12.4574 -12.4574 -12.1178 -12.1178 -12.1086 -12.1086
-11.9146 -11.9146 -11.8799 -11.8799 -11.6764 -11.6764 -11.6524 -11.6524
-3.4427 -3.4427 -3.3011 -3.3011 -2.7071 -2.7071 -2.6627 -2.6627
-2.5492 -2.5492 -2.4528 -2.4528 -2.4512 -2.4512 -2.4135 -2.4135
-2.1829 -2.1829 -2.1525 -2.1525 -2.0700 -2.0700 -1.9365 -1.9365
-1.8566 -1.8566 -1.7787 -1.7787 -1.7138 -1.7138 -1.6532 -1.6532
-1.6315 -1.6315 -1.4397 -1.4397 -1.3745 -1.3745 -0.9470 -0.9470
-0.9206 -0.9206 -0.7780 -0.7780 -0.7475 -0.7475 -0.7174 -0.7174
-0.5646 -0.5646 -0.5378 -0.5378 -0.5347 -0.5347 -0.3671 -0.3671
-0.2996 -0.2996 -0.1587 -0.1587 -0.1065 -0.1065 -0.0786 -0.0786
-0.0697 -0.0697 0.2007 0.2007 0.2666 0.2666 0.3050 0.3050
0.3722 0.3722 0.3834 0.3834 0.4409 0.4409 0.4533 0.4533
0.5309 0.5309 0.5792 0.5792 0.6791 0.6791 0.7258 0.7258
0.7767 0.7767 0.8546 0.8546 0.9076 0.9076 1.0948 1.0948
3.3392 3.3392 3.4054 3.4054 3.5201 3.5201 3.6707 3.6707
3.7697 3.7697 3.7930 3.7930 5.5527 5.5527 5.6891 5.6891
5.8656 5.8656 6.2527 6.2527 7.3607 7.3607 8.0885 8.0885
8.3827 8.3828 8.4245 8.4245
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.1559 0.3886 ( 21122 PWs) bands (ev):
-54.1877 -54.1877 -54.1877 -54.1877 -31.7411 -31.7411 -31.7411 -31.7411
-29.6653 -29.6653 -29.6653 -29.6653 -29.6200 -29.6200 -29.6200 -29.6200
-13.2346 -13.2346 -13.1865 -13.1865 -12.8297 -12.8297 -12.8097 -12.8097
-12.7813 -12.7813 -12.7661 -12.7661 -12.5676 -12.5676 -12.5454 -12.5454
-12.4537 -12.4537 -12.4306 -12.4306 -12.1632 -12.1632 -12.1588 -12.1588
-11.9058 -11.9058 -11.8877 -11.8877 -11.6723 -11.6723 -11.6600 -11.6600
-3.3947 -3.3947 -3.3229 -3.3229 -2.5660 -2.5660 -2.5379 -2.5379
-2.5284 -2.5284 -2.4803 -2.4803 -2.3432 -2.3432 -2.3017 -2.3017
-2.1500 -2.1500 -2.1123 -2.1123 -2.0620 -2.0620 -1.9537 -1.9537
-1.8815 -1.8815 -1.8274 -1.8274 -1.8107 -1.8107 -1.6517 -1.6517
-1.5763 -1.5763 -1.5055 -1.5055 -1.2758 -1.2758 -1.1146 -1.1146
-0.8970 -0.8970 -0.8470 -0.8470 -0.8065 -0.8065 -0.7137 -0.7137
-0.6867 -0.6867 -0.5808 -0.5808 -0.4763 -0.4763 -0.3895 -0.3895
-0.2935 -0.2935 -0.2628 -0.2628 -0.1685 -0.1685 -0.1178 -0.1178
0.0068 0.0068 0.1407 0.1407 0.2504 0.2504 0.2969 0.2969
0.3426 0.3426 0.3853 0.3853 0.3875 0.3875 0.5070 0.5070
0.5643 0.5643 0.5740 0.5740 0.6091 0.6091 0.6414 0.6414
0.8330 0.8330 0.8887 0.8887 0.9165 0.9165 0.9960 0.9960
3.3371 3.3371 3.3703 3.3703 3.5258 3.5258 3.6075 3.6075
3.6822 3.6822 3.6964 3.6964 5.5997 5.5997 5.6655 5.6655
6.2313 6.2313 6.4552 6.4552 7.6648 7.6648 8.0489 8.0489
8.5402 8.5402 8.6416 8.6417
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 2.8916 ev
! total energy = -801.85128468 Ry
Harris-Foulkes estimate = -801.85128468 Ry
estimated scf accuracy < 4.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -341.62468328 Ry
hartree contribution = 216.29620603 Ry
xc contribution = -215.49962045 Ry
ewald contribution = -461.02318698 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 12 iterations
Writing output data file NbAlCl8.save
init_run : 6.58s CPU 7.02s WALL ( 1 calls)
electrons : 229.36s CPU 239.04s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.30s CPU 5.50s WALL ( 1 calls)
potinit : 0.12s CPU 0.13s WALL ( 1 calls)
Called by electrons:
c_bands : 193.57s CPU 198.19s WALL ( 13 calls)
sum_band : 30.32s CPU 32.87s WALL ( 13 calls)
v_of_rho : 0.24s CPU 0.24s WALL ( 13 calls)
v_h : 0.02s CPU 0.02s WALL ( 13 calls)
v_xc : 0.22s CPU 0.22s WALL ( 13 calls)
newd : 5.23s CPU 7.90s WALL ( 13 calls)
mix_rho : 0.19s CPU 0.20s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 1.14s CPU 1.15s WALL ( 270 calls)
cegterg : 176.94s CPU 181.42s WALL ( 130 calls)
Called by sum_band:
sum_band:bec : 3.30s CPU 3.29s WALL ( 130 calls)
addusdens : 3.04s CPU 5.47s WALL ( 13 calls)
Called by *egterg:
h_psi : 112.08s CPU 113.04s WALL ( 496 calls)
s_psi : 22.64s CPU 22.63s WALL ( 496 calls)
g_psi : 0.34s CPU 0.33s WALL ( 356 calls)
cdiaghg : 20.37s CPU 20.60s WALL ( 476 calls)
cegterg:over : 9.81s CPU 9.82s WALL ( 356 calls)
cegterg:upda : 7.94s CPU 7.94s WALL ( 356 calls)
cegterg:last : 3.35s CPU 3.35s WALL ( 130 calls)
cdiaghg:chol : 1.32s CPU 1.36s WALL ( 476 calls)
cdiaghg:inve : 1.07s CPU 1.05s WALL ( 476 calls)
cdiaghg:para : 1.78s CPU 1.85s WALL ( 952 calls)
Called by h_psi:
h_psi:vloc : 73.66s CPU 74.27s WALL ( 496 calls)
h_psi:vnl : 37.64s CPU 38.02s WALL ( 496 calls)
add_vuspsi : 19.46s CPU 19.77s WALL ( 496 calls)
General routines
calbec : 25.02s CPU 25.12s WALL ( 626 calls)
fft : 0.47s CPU 0.50s WALL ( 397 calls)
ffts : 0.06s CPU 0.05s WALL ( 104 calls)
fftw : 80.75s CPU 81.45s WALL ( 275124 calls)
interpolate : 0.19s CPU 0.19s WALL ( 104 calls)
Parallel routines
fft_scatter : 23.61s CPU 23.84s WALL ( 275625 calls)
PWSCF : 4m 3.29s CPU 4m15.75s WALL
This run was terminated on: 19:19:28 27Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=