Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:44
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 72 processors
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
file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized
file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 71 58 16 5506 4133 587
Max 72 59 17 5512 4156 596
Sum 5117 4221 1155 396681 298295 42639
bravais-lattice index = 14
lattice parameter (alat) = 14.5490 a.u.
unit-cell volume = 4027.6396 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 3
number of electrons = 160.00
number of Kohn-Sham states= 192
kinetic-energy cutoff = 67.0000 Ry
charge density cutoff = 324.0000 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)= 14.549000 celldm(2)= 0.936875 celldm(3)= 1.673090
celldm(4)= 0.551229 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.936875 0.000000 )
a(3) = ( 0.000000 0.922256 1.395949 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.067378 -0.705181 )
b(3) = ( 0.000000 0.000000 0.716359 )
PseudoPot. # 1 for Br read from file:
/users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 5d639767687de88634f0d235e6526498
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 1213 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 Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1121 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. # 3 for Y read from file:
/users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1
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 1223 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
Br 7.00 79.90400 Br( 1.00)
Na 9.00 22.98980 Na( 1.00)
Y 11.00 88.90590 Y( 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4611280 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.6979745 )
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 [1,0,0]
cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( 0.4611280 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.6979745 )
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 [1,0,0]
-C2 -2
180 deg rotation - cart. axis [1,0,0] E
i 3
inversion
-i -3
inversion E
s_h 4
inv. 180 deg rotation - cart. axis [1,0,0]
-s_h -4
inv. 180 deg rotation - cart. axis [1,0,0] E
Cartesian axes
number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.2387862), wk = 0.0555556
k( 3) = ( 0.0000000 0.2668446 -0.1762952), wk = 0.0555556
k( 4) = ( 0.0000000 0.2668446 0.0624910), wk = 0.0555556
k( 5) = ( 0.0000000 0.2668446 -0.4150814), wk = 0.0555556
k( 6) = ( 0.0000000 -0.5336892 0.3525903), wk = 0.0277778
k( 7) = ( 0.0000000 -0.5336892 0.5913765), wk = 0.0555556
k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556
k( 9) = ( 0.3333333 -0.0000000 0.2387862), wk = 0.1111111
k( 10) = ( 0.3333333 0.2668446 -0.1762952), wk = 0.1111111
k( 11) = ( 0.3333333 0.2668446 0.0624910), wk = 0.1111111
k( 12) = ( 0.3333333 0.2668446 -0.4150814), wk = 0.1111111
k( 13) = ( 0.3333333 -0.5336892 0.3525903), wk = 0.0555556
k( 14) = ( 0.3333333 -0.5336892 0.5913765), wk = 0.1111111
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556
k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556
k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778
k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556
k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111
k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111
k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111
k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556
k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111
Dense grid: 396681 G-vectors FFT dimensions: ( 90, 80, 144)
Smooth grid: 298295 G-vectors FFT dimensions: ( 75, 72, 128)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 3.15 Mb ( 1076, 192)
NL pseudopotentials 2.63 Mb ( 538, 320)
Each V/rho on FFT grid 0.22 Mb ( 14400)
Each G-vector array 0.04 Mb ( 5507)
G-vector shells 0.04 Mb ( 5298)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 12.61 Mb ( 1076, 768)
Each subspace H/S matrix 0.25 Mb ( 128, 128)
Each <psi_i|beta_j> matrix 1.88 Mb ( 320, 2, 192)
Arrays for rho mixing 1.76 Mb ( 14400, 8)
Initial potential from superposition of free atoms
starting charge 159.95382, renormalised to 160.00000
Starting wfc are 208 randomized atomic wfcs
total cpu time spent up to now is 11.8 secs
per-process dynamical memory: 110.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 67.00 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 = 2.63E-04, avg # of iterations = 6.9
total cpu time spent up to now is 62.3 secs
total energy = -1111.27600284 Ry
Harris-Foulkes estimate = -1111.48344550 Ry
estimated scf accuracy < 0.37775346 Ry
iteration # 2 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.36E-04, avg # of iterations = 2.8
total cpu time spent up to now is 88.9 secs
total energy = -1111.35101653 Ry
Harris-Foulkes estimate = -1111.41299044 Ry
estimated scf accuracy < 0.10847639 Ry
iteration # 3 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.78E-05, avg # of iterations = 3.9
total cpu time spent up to now is 117.0 secs
total energy = -1111.37811462 Ry
Harris-Foulkes estimate = -1111.39019676 Ry
estimated scf accuracy < 0.02660693 Ry
iteration # 4 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.66E-05, avg # of iterations = 4.6
total cpu time spent up to now is 145.8 secs
total energy = -1111.38461606 Ry
Harris-Foulkes estimate = -1111.38492799 Ry
estimated scf accuracy < 0.00208772 Ry
iteration # 5 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-06, avg # of iterations = 4.6
total cpu time spent up to now is 173.8 secs
total energy = -1111.38499480 Ry
Harris-Foulkes estimate = -1111.38499580 Ry
estimated scf accuracy < 0.00002857 Ry
iteration # 6 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.79E-08, avg # of iterations = 2.9
total cpu time spent up to now is 199.7 secs
total energy = -1111.38500684 Ry
Harris-Foulkes estimate = -1111.38500478 Ry
estimated scf accuracy < 0.00000205 Ry
iteration # 7 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-09, avg # of iterations = 2.0
total cpu time spent up to now is 224.9 secs
total energy = -1111.38500782 Ry
Harris-Foulkes estimate = -1111.38500762 Ry
estimated scf accuracy < 0.00000027 Ry
iteration # 8 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-10, avg # of iterations = 2.0
total cpu time spent up to now is 248.8 secs
total energy = -1111.38500792 Ry
Harris-Foulkes estimate = -1111.38500791 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-11, avg # of iterations = 3.0
total cpu time spent up to now is 276.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 37245 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2443 -48.2443
-47.9795 -47.9795 -47.9794 -47.9794 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3717 -20.3717 -20.2800 -20.2800 -20.2800 -20.2800
-20.2795 -20.2795 -20.2792 -20.2792 -20.1057 -20.1057 -20.1056 -20.1056
-20.1056 -20.1056 -20.1053 -20.1053 -20.0963 -20.0963 -20.0963 -20.0963
-20.0954 -20.0954 -20.0954 -20.0954 -20.0247 -20.0247 -20.0246 -20.0246
-19.8489 -19.8489 -19.8488 -19.8488 -19.8438 -19.8438 -19.8438 -19.8438
-18.9516 -18.9516 -18.9514 -18.9514 -18.9383 -18.9383 -18.9381 -18.9381
-11.2905 -11.2905 -11.1260 -11.1260 -10.9393 -10.9393 -10.9389 -10.9389
-10.9313 -10.9313 -10.9211 -10.9211 -10.9111 -10.9111 -10.8984 -10.8984
-10.8346 -10.8346 -10.8222 -10.8222 -10.7624 -10.7624 -10.7547 -10.7547
-0.6885 -0.6885 -0.6283 -0.6283 -0.4571 -0.4571 -0.2594 -0.2594
-0.2018 -0.2018 -0.1272 -0.1272 -0.1090 -0.1090 0.0231 0.0231
0.0387 0.0387 0.1120 0.1120 0.1941 0.1941 0.2991 0.2991
0.3569 0.3569 0.3611 0.3611 0.4685 0.4685 0.4982 0.4982
0.5804 0.5804 0.6915 0.6915 0.7240 0.7240 0.8435 0.8435
0.8894 0.8894 0.9975 0.9975 1.0983 1.0983 1.1227 1.1227
1.2600 1.2600 1.3569 1.3569 1.4070 1.4070 1.4126 1.4126
1.4983 1.4983 1.5147 1.5147 1.6262 1.6262 1.7162 1.7162
1.7443 1.7443 1.7741 1.7741 1.8716 1.8716 1.9872 1.9872
6.2015 6.2015 6.2083 6.2083 6.2935 6.2935 6.3898 6.3898
6.4419 6.4419 6.4987 6.4987 6.5461 6.5461 7.6222 7.6222
8.1504 8.1504 8.1817 8.1817 8.2011 8.2011 8.2202 8.2202
8.2476 8.2476 8.8853 8.8853 9.0942 9.0942 9.1213 9.1214
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2388 ( 37276 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2443 -48.2443 -48.2443 -48.2443
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3718 -20.3718 -20.3718 -20.3718 -20.2800 -20.2800 -20.2800 -20.2800
-20.2795 -20.2795 -20.2793 -20.2793 -20.1057 -20.1057 -20.1057 -20.1057
-20.1055 -20.1055 -20.1054 -20.1054 -20.0963 -20.0963 -20.0963 -20.0963
-20.0954 -20.0954 -20.0954 -20.0954 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9516 -18.9516 -18.9515 -18.9515 -18.9383 -18.9383 -18.9382 -18.9382
-11.2572 -11.2572 -11.1779 -11.1779 -10.9477 -10.9477 -10.9394 -10.9394
-10.9386 -10.9386 -10.9301 -10.9301 -10.8779 -10.8779 -10.8621 -10.8621
-10.8415 -10.8415 -10.8306 -10.8306 -10.7659 -10.7659 -10.7615 -10.7615
-0.6787 -0.6787 -0.6418 -0.6418 -0.3938 -0.3938 -0.2852 -0.2852
-0.2415 -0.2415 -0.1803 -0.1803 -0.0491 -0.0491 -0.0195 -0.0195
0.0404 0.0404 0.1001 0.1001 0.1678 0.1678 0.2656 0.2656
0.3582 0.3582 0.4008 0.4008 0.5029 0.5029 0.5415 0.5415
0.5890 0.5890 0.7039 0.7039 0.7390 0.7390 0.8136 0.8136
0.9454 0.9454 0.9861 0.9861 1.0622 1.0622 1.1508 1.1508
1.2472 1.2472 1.3714 1.3714 1.4125 1.4125 1.4568 1.4568
1.4964 1.4964 1.5369 1.5369 1.6375 1.6375 1.6860 1.6860
1.7616 1.7616 1.7934 1.7934 1.8242 1.8242 1.8558 1.8558
6.2817 6.2817 6.3277 6.3277 6.3792 6.3792 6.4063 6.4063
6.4564 6.4564 6.4777 6.4777 6.6144 6.6144 7.3016 7.3016
7.9026 7.9026 7.9774 7.9774 8.1834 8.1834 8.2207 8.2207
8.7014 8.7014 8.8839 8.8839 9.0598 9.0598 9.0791 9.0791
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2668-0.1763 ( 37297 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9794 -47.9794 -39.3693 -39.3693 -39.3693 -39.3693
-20.3718 -20.3718 -20.3718 -20.3718 -20.2800 -20.2800 -20.2799 -20.2799
-20.2796 -20.2796 -20.2794 -20.2794 -20.1057 -20.1057 -20.1057 -20.1057
-20.1055 -20.1055 -20.1054 -20.1054 -20.0963 -20.0963 -20.0961 -20.0961
-20.0956 -20.0956 -20.0955 -20.0955 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8488 -19.8488 -19.8438 -19.8438 -19.8438 -19.8438
-18.9516 -18.9516 -18.9516 -18.9516 -18.9383 -18.9383 -18.9382 -18.9382
-11.2278 -11.2278 -11.1343 -11.1343 -10.9680 -10.9680 -10.9547 -10.9547
-10.9454 -10.9454 -10.9222 -10.9222 -10.9102 -10.9102 -10.8693 -10.8693
-10.8601 -10.8601 -10.8190 -10.8190 -10.7672 -10.7672 -10.7573 -10.7573
-0.6885 -0.6885 -0.5635 -0.5635 -0.3752 -0.3752 -0.2897 -0.2897
-0.2002 -0.2002 -0.1620 -0.1620 -0.1117 -0.1117 -0.0768 -0.0768
0.0213 0.0213 0.1073 0.1073 0.1685 0.1685 0.2411 0.2411
0.2505 0.2505 0.3469 0.3469 0.5303 0.5303 0.5699 0.5699
0.6325 0.6325 0.7595 0.7595 0.8484 0.8484 0.9128 0.9128
0.9688 0.9688 1.0422 1.0422 1.0595 1.0595 1.1744 1.1744
1.2318 1.2318 1.2997 1.2997 1.3901 1.3901 1.4388 1.4388
1.4740 1.4740 1.5450 1.5450 1.6465 1.6465 1.6658 1.6658
1.7029 1.7029 1.7369 1.7369 1.7518 1.7518 1.8864 1.8864
6.2386 6.2386 6.3110 6.3110 6.3421 6.3421 6.3913 6.3913
6.4627 6.4627 6.4750 6.4750 6.8925 6.8925 7.4409 7.4409
8.0451 8.0451 8.1339 8.1339 8.1524 8.1524 8.1955 8.1955
8.5164 8.5164 8.7103 8.7103 8.8251 8.8251 8.9754 8.9755
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2668 0.0625 ( 37278 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2443 -48.2443
-47.9795 -47.9795 -47.9794 -47.9794 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3717 -20.3717 -20.2800 -20.2800 -20.2799 -20.2799
-20.2796 -20.2796 -20.2794 -20.2794 -20.1057 -20.1057 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0963 -20.0963 -20.0961 -20.0961
-20.0956 -20.0956 -20.0955 -20.0955 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8488 -19.8488 -19.8438 -19.8438 -19.8438 -19.8438
-18.9517 -18.9517 -18.9515 -18.9515 -18.9383 -18.9383 -18.9382 -18.9382
-11.2454 -11.2454 -11.1021 -11.1021 -10.9910 -10.9910 -10.9470 -10.9470
-10.9420 -10.9420 -10.9167 -10.9167 -10.9123 -10.9123 -10.8703 -10.8703
-10.8577 -10.8577 -10.8340 -10.8340 -10.7640 -10.7640 -10.7529 -10.7529
-0.6737 -0.6737 -0.5800 -0.5800 -0.3177 -0.3177 -0.2984 -0.2984
-0.2601 -0.2601 -0.1795 -0.1795 -0.1587 -0.1587 -0.0757 -0.0757
0.0441 0.0441 0.1105 0.1105 0.1786 0.1786 0.2184 0.2184
0.3321 0.3321 0.3965 0.3965 0.4819 0.4819 0.5597 0.5597
0.6722 0.6722 0.7013 0.7013 0.7846 0.7846 0.9362 0.9362
0.9974 0.9974 1.0912 1.0912 1.1383 1.1383 1.1663 1.1663
1.1960 1.1960 1.2853 1.2853 1.3578 1.3578 1.4322 1.4322
1.5023 1.5023 1.5249 1.5249 1.6050 1.6050 1.6525 1.6525
1.6977 1.6977 1.7209 1.7209 1.7869 1.7869 1.9133 1.9133
6.2507 6.2507 6.3077 6.3077 6.3451 6.3451 6.3727 6.3727
6.4278 6.4278 6.5029 6.5029 6.7480 6.7480 7.7090 7.7090
7.9964 7.9964 8.0348 8.0348 8.1218 8.1218 8.1628 8.1628
8.4988 8.4988 8.6747 8.6747 8.8868 8.8868 8.9794 8.9794
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2668-0.4151 ( 37260 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2443 -48.2443
-47.9795 -47.9795 -47.9794 -47.9794 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3717 -20.3717 -20.2800 -20.2800 -20.2799 -20.2799
-20.2795 -20.2795 -20.2794 -20.2794 -20.1057 -20.1057 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0963 -20.0963 -20.0961 -20.0961
-20.0956 -20.0956 -20.0955 -20.0955 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8488 -19.8488 -19.8438 -19.8438 -19.8438 -19.8438
-18.9517 -18.9517 -18.9515 -18.9515 -18.9383 -18.9383 -18.9382 -18.9382
-11.2044 -11.2044 -11.1597 -11.1597 -10.9787 -10.9787 -10.9601 -10.9601
-10.9410 -10.9410 -10.9219 -10.9219 -10.8890 -10.8890 -10.8840 -10.8840
-10.8463 -10.8463 -10.8315 -10.8315 -10.7689 -10.7689 -10.7500 -10.7500
-0.6609 -0.6609 -0.6490 -0.6490 -0.3226 -0.3226 -0.2797 -0.2797
-0.2490 -0.2490 -0.1658 -0.1658 -0.1284 -0.1284 -0.0071 -0.0071
0.0117 0.0117 0.0922 0.0922 0.2017 0.2017 0.2803 0.2803
0.3044 0.3044 0.3561 0.3561 0.5511 0.5511 0.5646 0.5646
0.6511 0.6511 0.7061 0.7061 0.8001 0.8001 0.8589 0.8589
0.9275 0.9275 1.0168 1.0168 1.0638 1.0638 1.1322 1.1322
1.2621 1.2621 1.3073 1.3073 1.3924 1.3924 1.4554 1.4554
1.4992 1.4992 1.5596 1.5596 1.6188 1.6188 1.6503 1.6503
1.7280 1.7280 1.7666 1.7666 1.8150 1.8150 1.8199 1.8199
6.2778 6.2778 6.3232 6.3232 6.3497 6.3497 6.3598 6.3598
6.4108 6.4108 6.4533 6.4533 7.0876 7.0876 7.5563 7.5563
7.8501 7.8501 7.9505 7.9505 8.1175 8.1175 8.1848 8.1848
8.5931 8.5931 8.6433 8.6433 8.9738 8.9738 9.0264 9.0264
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5337 0.3526 ( 37266 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2443 -48.2443
-47.9795 -47.9795 -47.9794 -47.9794 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3717 -20.3717 -20.2798 -20.2798 -20.2798 -20.2798
-20.2797 -20.2797 -20.2796 -20.2796 -20.1056 -20.1056 -20.1055 -20.1055
-20.1055 -20.1055 -20.1054 -20.1054 -20.0960 -20.0960 -20.0959 -20.0959
-20.0958 -20.0958 -20.0957 -20.0957 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8488 -19.8488 -19.8438 -19.8438 -19.8438 -19.8438
-18.9518 -18.9518 -18.9516 -18.9516 -18.9383 -18.9383 -18.9382 -18.9382
-11.1349 -11.1349 -11.1168 -11.1168 -11.0208 -11.0208 -10.9967 -10.9967
-10.9701 -10.9701 -10.9235 -10.9235 -10.8985 -10.8985 -10.8890 -10.8890
-10.8540 -10.8540 -10.8215 -10.8215 -10.7722 -10.7722 -10.7425 -10.7425
-0.6802 -0.6802 -0.6572 -0.6572 -0.3353 -0.3353 -0.2940 -0.2940
-0.2525 -0.2525 -0.1133 -0.1133 -0.0178 -0.0178 0.0318 0.0318
0.0373 0.0373 0.1617 0.1617 0.1829 0.1829 0.2507 0.2507
0.3986 0.3986 0.4113 0.4113 0.4839 0.4839 0.4858 0.4858
0.6200 0.6200 0.6466 0.6466 0.6661 0.6661 0.7496 0.7496
0.8971 0.8971 1.0019 1.0019 1.1795 1.1795 1.2592 1.2592
1.3177 1.3177 1.3257 1.3257 1.3626 1.3626 1.3855 1.3855
1.5283 1.5283 1.5587 1.5587 1.6605 1.6605 1.6780 1.6780
1.7236 1.7236 1.7472 1.7472 1.7574 1.7574 1.7719 1.7719
6.1779 6.1779 6.2566 6.2566 6.3194 6.3194 6.3691 6.3691
6.4321 6.4321 6.4686 6.4686 7.6005 7.6005 7.6598 7.6598
8.0913 8.0913 8.0914 8.0914 8.1177 8.1177 8.2585 8.2585
8.3193 8.3193 8.3796 8.3796 8.8149 8.8149 8.8597 8.8597
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5337 0.5914 ( 37305 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2443 -48.2443
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3718 -20.3718 -20.3718 -20.3718 -20.2799 -20.2799 -20.2798 -20.2798
-20.2797 -20.2797 -20.2797 -20.2797 -20.1056 -20.1056 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0960 -20.0960 -20.0960 -20.0960
-20.0958 -20.0958 -20.0957 -20.0957 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9517 -18.9517 -18.9517 -18.9517 -18.9382 -18.9382 -18.9382 -18.9382
-11.1422 -11.1422 -11.1362 -11.1362 -10.9970 -10.9970 -10.9927 -10.9927
-10.9511 -10.9511 -10.9177 -10.9177 -10.8983 -10.8983 -10.8945 -10.8945
-10.8563 -10.8563 -10.8372 -10.8372 -10.7668 -10.7668 -10.7504 -10.7504
-0.6324 -0.6324 -0.6008 -0.6008 -0.3874 -0.3874 -0.2879 -0.2879
-0.2042 -0.2042 -0.1760 -0.1760 -0.0839 -0.0839 -0.0609 -0.0609
0.0226 0.0226 0.0454 0.0454 0.1875 0.1875 0.2551 0.2551
0.3456 0.3456 0.3603 0.3603 0.4559 0.4559 0.5679 0.5679
0.6717 0.6717 0.7731 0.7731 0.8469 0.8469 0.8829 0.8829
0.9588 0.9588 1.0724 1.0724 1.1455 1.1455 1.2155 1.2155
1.2468 1.2468 1.2879 1.2879 1.3647 1.3647 1.4078 1.4078
1.4954 1.4954 1.5439 1.5439 1.6034 1.6034 1.6388 1.6388
1.6619 1.6619 1.6956 1.6956 1.7863 1.7863 1.8099 1.8099
6.2304 6.2304 6.2738 6.2738 6.3236 6.3236 6.3697 6.3697
6.4310 6.4310 6.4394 6.4394 7.5414 7.5414 7.6837 7.6837
7.8248 7.8248 8.0034 8.0034 8.1755 8.1755 8.2313 8.2313
8.3603 8.3603 8.3946 8.3946 8.7997 8.7998 8.8080 8.8081
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.0000-0.0000 ( 37322 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3718 -20.3718 -20.3718 -20.3718 -20.2800 -20.2800 -20.2798 -20.2798
-20.2797 -20.2797 -20.2794 -20.2794 -20.1057 -20.1057 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0961 -20.0961 -20.0961 -20.0961
-20.0957 -20.0957 -20.0956 -20.0956 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9516 -18.9516 -18.9515 -18.9515 -18.9383 -18.9383 -18.9382 -18.9382
-11.2317 -11.2317 -11.1331 -11.1331 -10.9839 -10.9839 -10.9641 -10.9641
-10.9187 -10.9187 -10.9020 -10.9020 -10.8983 -10.8983 -10.8759 -10.8759
-10.8378 -10.8378 -10.8266 -10.8266 -10.7943 -10.7943 -10.7723 -10.7723
-0.5637 -0.5637 -0.5570 -0.5570 -0.2888 -0.2888 -0.2582 -0.2582
-0.1959 -0.1959 -0.1389 -0.1389 -0.0697 -0.0697 -0.0365 -0.0365
0.0568 0.0568 0.1292 0.1292 0.1627 0.1627 0.2572 0.2572
0.2815 0.2815 0.3975 0.3975 0.4878 0.4878 0.5199 0.5199
0.6466 0.6466 0.6981 0.6981 0.7418 0.7418 0.8403 0.8403
0.9246 0.9246 0.9692 0.9692 1.0912 1.0912 1.1536 1.1536
1.1925 1.1925 1.2755 1.2755 1.3060 1.3060 1.3846 1.3846
1.4434 1.4434 1.4867 1.4867 1.5656 1.5656 1.6383 1.6383
1.6545 1.6545 1.7430 1.7430 1.8088 1.8088 1.9192 1.9192
6.3053 6.3053 6.3429 6.3429 6.3728 6.3728 6.4405 6.4405
6.4860 6.4860 6.4950 6.4950 6.9715 6.9715 7.7248 7.7248
7.8622 7.8622 7.9142 7.9142 8.1562 8.1562 8.3230 8.3230
8.3651 8.3651 8.5904 8.5904 8.7664 8.7664 9.0703 9.0703
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.0000 0.2388 ( 37314 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3717 -20.3717 -20.2799 -20.2799 -20.2799 -20.2799
-20.2796 -20.2796 -20.2795 -20.2795 -20.1057 -20.1057 -20.1057 -20.1057
-20.1055 -20.1055 -20.1054 -20.1054 -20.0961 -20.0961 -20.0961 -20.0961
-20.0957 -20.0957 -20.0956 -20.0956 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9516 -18.9516 -18.9515 -18.9515 -18.9383 -18.9383 -18.9382 -18.9382
-11.2069 -11.2069 -11.1562 -11.1562 -10.9777 -10.9777 -10.9655 -10.9655
-10.9424 -10.9424 -10.9297 -10.9297 -10.8678 -10.8678 -10.8561 -10.8561
-10.8490 -10.8490 -10.8325 -10.8325 -10.7833 -10.7833 -10.7716 -10.7716
-0.5823 -0.5823 -0.5707 -0.5707 -0.2823 -0.2823 -0.2287 -0.2287
-0.1648 -0.1648 -0.1273 -0.1273 -0.0818 -0.0818 -0.0264 -0.0264
0.0509 0.0509 0.1014 0.1014 0.1589 0.1589 0.2316 0.2316
0.3565 0.3565 0.3943 0.3943 0.4535 0.4535 0.5772 0.5772
0.6162 0.6162 0.6315 0.6315 0.7076 0.7076 0.8100 0.8100
0.9455 0.9455 1.0301 1.0301 1.0634 1.0634 1.1455 1.1455
1.2156 1.2156 1.2512 1.2512 1.3179 1.3179 1.3991 1.3991
1.4714 1.4714 1.5026 1.5026 1.5778 1.5778 1.6348 1.6348
1.6906 1.6906 1.7563 1.7563 1.7792 1.7792 1.8554 1.8554
6.2561 6.2561 6.2978 6.2978 6.3852 6.3852 6.4277 6.4277
6.5051 6.5051 6.5163 6.5163 7.2323 7.2323 7.6423 7.6423
7.7896 7.7896 7.9792 7.9792 8.0636 8.0636 8.2707 8.2707
8.5423 8.5423 8.6667 8.6667 8.7211 8.7212 9.1069 9.1069
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2668-0.1763 ( 37309 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3717 -20.3717 -20.2799 -20.2799 -20.2798 -20.2798
-20.2797 -20.2797 -20.2796 -20.2796 -20.1057 -20.1057 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0961 -20.0961 -20.0960 -20.0960
-20.0957 -20.0957 -20.0957 -20.0957 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9516 -18.9516 -18.9516 -18.9516 -18.9383 -18.9383 -18.9382 -18.9382
-11.1823 -11.1823 -11.1230 -11.1230 -10.9916 -10.9916 -10.9586 -10.9586
-10.9404 -10.9404 -10.9288 -10.9288 -10.8894 -10.8894 -10.8641 -10.8641
-10.8537 -10.8537 -10.8442 -10.8442 -10.7897 -10.7897 -10.7774 -10.7774
-0.5770 -0.5770 -0.5022 -0.5022 -0.3749 -0.3749 -0.3260 -0.3260
-0.2162 -0.2162 -0.1304 -0.1304 -0.0766 -0.0766 0.0163 0.0163
0.0801 0.0801 0.1314 0.1314 0.1924 0.1924 0.2909 0.2909
0.3563 0.3563 0.4242 0.4242 0.4848 0.4848 0.5379 0.5379
0.6007 0.6007 0.6966 0.6966 0.8065 0.8065 0.8569 0.8569
0.9577 0.9577 1.0093 1.0093 1.0597 1.0597 1.1169 1.1169
1.1867 1.1867 1.2598 1.2598 1.3294 1.3294 1.3847 1.3847
1.4412 1.4412 1.4843 1.4843 1.5648 1.5648 1.6193 1.6193
1.6789 1.6789 1.7203 1.7203 1.7504 1.7504 1.8275 1.8275
6.2600 6.2600 6.3079 6.3079 6.3670 6.3670 6.3820 6.3820
6.4503 6.4503 6.4821 6.4821 7.2657 7.2657 7.7048 7.7048
7.8216 7.8216 8.0122 8.0122 8.1209 8.1209 8.5085 8.5085
8.5421 8.5421 8.6508 8.6508 8.7855 8.7855 8.9284 8.9284
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2668 0.0625 ( 37300 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3718 -20.3718 -20.2799 -20.2799 -20.2798 -20.2798
-20.2797 -20.2797 -20.2795 -20.2795 -20.1057 -20.1057 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0961 -20.0961 -20.0960 -20.0960
-20.0957 -20.0957 -20.0957 -20.0957 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9517 -18.9517 -18.9516 -18.9516 -18.9383 -18.9383 -18.9382 -18.9382
-11.1945 -11.1945 -11.1114 -11.1114 -10.9953 -10.9953 -10.9585 -10.9585
-10.9329 -10.9329 -10.9193 -10.9193 -10.8954 -10.8954 -10.8704 -10.8704
-10.8571 -10.8571 -10.8317 -10.8317 -10.7958 -10.7958 -10.7809 -10.7809
-0.5774 -0.5774 -0.4900 -0.4900 -0.3892 -0.3892 -0.3201 -0.3201
-0.2433 -0.2433 -0.1732 -0.1732 -0.0778 -0.0778 0.0036 0.0036
0.0647 0.0647 0.1042 0.1042 0.2591 0.2591 0.3491 0.3491
0.4011 0.4011 0.4425 0.4425 0.4886 0.4886 0.5435 0.5435
0.6640 0.6640 0.7115 0.7115 0.7793 0.7793 0.8456 0.8456
0.8958 0.8958 1.0072 1.0072 1.0589 1.0589 1.0978 1.0978
1.1899 1.1899 1.2423 1.2423 1.3079 1.3079 1.3525 1.3525
1.4416 1.4416 1.4874 1.4874 1.5429 1.5429 1.5933 1.5933
1.6556 1.6556 1.7365 1.7365 1.7868 1.7868 1.8789 1.8789
6.2748 6.2748 6.3268 6.3268 6.3503 6.3503 6.3738 6.3738
6.4450 6.4450 6.4757 6.4757 7.2648 7.2648 7.7200 7.7200
7.7866 7.7866 8.0094 8.0094 8.0915 8.0915 8.3891 8.3891
8.5574 8.5574 8.6676 8.6676 8.7928 8.7928 9.0301 9.0302
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.2668-0.4151 ( 37294 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3718 -20.3718 -20.2799 -20.2799 -20.2798 -20.2798
-20.2797 -20.2797 -20.2796 -20.2796 -20.1057 -20.1057 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0961 -20.0961 -20.0960 -20.0960
-20.0958 -20.0958 -20.0957 -20.0957 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9517 -18.9517 -18.9516 -18.9516 -18.9383 -18.9383 -18.9382 -18.9382
-11.1628 -11.1628 -11.1356 -11.1356 -10.9915 -10.9915 -10.9695 -10.9695
-10.9513 -10.9513 -10.9329 -10.9329 -10.8843 -10.8843 -10.8681 -10.8681
-10.8522 -10.8522 -10.8283 -10.8283 -10.7907 -10.7907 -10.7758 -10.7758
-0.5792 -0.5792 -0.5421 -0.5421 -0.3453 -0.3453 -0.3096 -0.3096
-0.1726 -0.1726 -0.1232 -0.1232 -0.0564 -0.0564 -0.0008 -0.0008
0.0360 0.0360 0.1045 0.1045 0.2226 0.2226 0.2753 0.2753
0.3223 0.3223 0.4164 0.4164 0.4964 0.4964 0.5303 0.5303
0.5703 0.5703 0.7131 0.7131 0.7943 0.7943 0.8661 0.8661
0.9855 0.9855 1.0609 1.0609 1.1132 1.1132 1.1477 1.1477
1.1828 1.1828 1.2487 1.2487 1.3108 1.3108 1.3640 1.3640
1.4188 1.4188 1.4790 1.4790 1.5482 1.5482 1.5907 1.5907
1.6909 1.6909 1.7259 1.7259 1.7727 1.7727 1.7992 1.7992
6.2751 6.2751 6.2903 6.2903 6.3595 6.3595 6.3919 6.3919
6.4314 6.4314 6.4626 6.4626 7.5839 7.5839 7.6369 7.6369
7.7283 7.7283 7.9587 7.9587 8.0835 8.0835 8.3518 8.3518
8.5698 8.5698 8.6718 8.6718 8.9010 8.9010 8.9991 8.9991
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5337 0.3526 ( 37296 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3718 -20.3718 -20.2798 -20.2798 -20.2798 -20.2798
-20.2797 -20.2797 -20.2797 -20.2797 -20.1056 -20.1056 -20.1056 -20.1056
-20.1055 -20.1055 -20.1054 -20.1054 -20.0960 -20.0960 -20.0959 -20.0959
-20.0958 -20.0958 -20.0958 -20.0958 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9517 -18.9517 -18.9516 -18.9516 -18.9383 -18.9383 -18.9382 -18.9382
-11.1074 -11.1074 -11.0986 -11.0986 -11.0077 -11.0077 -10.9930 -10.9930
-10.9631 -10.9631 -10.9489 -10.9489 -10.8969 -10.8969 -10.8674 -10.8674
-10.8622 -10.8622 -10.8256 -10.8256 -10.7945 -10.7945 -10.7824 -10.7824
-0.5757 -0.5757 -0.5557 -0.5557 -0.4003 -0.4003 -0.3538 -0.3538
-0.1480 -0.1480 -0.0998 -0.0998 -0.0248 -0.0248 0.0159 0.0159
0.0893 0.0893 0.1223 0.1223 0.2086 0.2086 0.2933 0.2933
0.3357 0.3357 0.4248 0.4248 0.4759 0.4759 0.5059 0.5059
0.6606 0.6606 0.7276 0.7276 0.8178 0.8178 0.9203 0.9203
0.9528 0.9528 1.0096 1.0096 1.0763 1.0763 1.1656 1.1656
1.1764 1.1764 1.2454 1.2454 1.3200 1.3200 1.3671 1.3671
1.4158 1.4158 1.4720 1.4720 1.5249 1.5249 1.6174 1.6174
1.6627 1.6627 1.7072 1.7072 1.7412 1.7412 1.7754 1.7754
6.2097 6.2097 6.2269 6.2269 6.3382 6.3382 6.3638 6.3638
6.4260 6.4260 6.4617 6.4617 7.6743 7.6743 7.7187 7.7187
7.8171 7.8171 7.9540 7.9540 8.3425 8.3425 8.4024 8.4024
8.4882 8.4882 8.6920 8.6920 8.7429 8.7429 8.9645 8.9645
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
k = 0.3333-0.5337 0.5914 ( 37302 PWs) bands (ev):
-48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444 -48.2444
-47.9795 -47.9795 -47.9795 -47.9795 -39.3693 -39.3693 -39.3693 -39.3693
-20.3719 -20.3719 -20.3718 -20.3718 -20.2799 -20.2799 -20.2798 -20.2798
-20.2797 -20.2797 -20.2797 -20.2797 -20.1057 -20.1057 -20.1056 -20.1056
-20.1055 -20.1055 -20.1055 -20.1055 -20.0960 -20.0960 -20.0959 -20.0959
-20.0958 -20.0958 -20.0958 -20.0958 -20.0247 -20.0247 -20.0247 -20.0247
-19.8489 -19.8489 -19.8489 -19.8489 -19.8438 -19.8438 -19.8438 -19.8438
-18.9517 -18.9517 -18.9516 -18.9516 -18.9383 -18.9383 -18.9382 -18.9382
-11.1191 -11.1191 -11.1161 -11.1161 -10.9900 -10.9900 -10.9788 -10.9788
-10.9519 -10.9519 -10.9370 -10.9370 -10.8924 -10.8924 -10.8773 -10.8773
-10.8604 -10.8604 -10.8435 -10.8435 -10.7949 -10.7949 -10.7862 -10.7862
-0.5643 -0.5643 -0.5520 -0.5520 -0.4187 -0.4187 -0.3803 -0.3803
-0.2282 -0.2282 -0.1906 -0.1906 0.0138 0.0138 0.0830 0.0830
0.1253 0.1253 0.1799 0.1799 0.2632 0.2632 0.3055 0.3055
0.3834 0.3834 0.4467 0.4467 0.5052 0.5052 0.5790 0.5790
0.6416 0.6416 0.6765 0.6765 0.7524 0.7524 0.8666 0.8666
0.9330 0.9330 0.9893 0.9893 1.0670 1.0670 1.1090 1.1090
1.1783 1.1783 1.2363 1.2363 1.3053 1.3053 1.3582 1.3582
1.4264 1.4264 1.4605 1.4605 1.5416 1.5416 1.6091 1.6091
1.6805 1.6805 1.7298 1.7298 1.7648 1.7648 1.7919 1.7919
6.2078 6.2078 6.2423 6.2423 6.3217 6.3217 6.3507 6.3507
6.4436 6.4436 6.4692 6.4692 7.6003 7.6003 7.6791 7.6791
7.9317 7.9317 8.0153 8.0153 8.2277 8.2277 8.3068 8.3068
8.4870 8.4870 8.5661 8.5661 8.9245 8.9245 9.0052 9.0052
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
1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 5.5598 ev
! total energy = -1111.38500793 Ry
Harris-Foulkes estimate = -1111.38500793 Ry
estimated scf accuracy < 1.4E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -629.45100705 Ry
hartree contribution = 360.84969689 Ry
xc contribution = -229.58347813 Ry
ewald contribution = -613.20021964 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 9 iterations
Writing output data file Na3YBr6.save
init_run : 8.47s CPU 8.72s WALL ( 1 calls)
electrons : 261.88s CPU 264.75s WALL ( 1 calls)
Called by init_run:
wfcinit : 7.62s CPU 7.75s WALL ( 1 calls)
potinit : 0.16s CPU 0.16s WALL ( 1 calls)
Called by electrons:
c_bands : 229.79s CPU 231.50s WALL ( 10 calls)
sum_band : 30.54s CPU 31.17s WALL ( 10 calls)
v_of_rho : 0.15s CPU 0.15s WALL ( 10 calls)
v_h : 0.00s CPU 0.01s WALL ( 10 calls)
v_xc : 0.15s CPU 0.14s WALL ( 10 calls)
newd : 1.24s CPU 1.74s WALL ( 10 calls)
mix_rho : 0.12s CPU 0.12s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.54s CPU 0.51s WALL ( 294 calls)
cegterg : 222.88s CPU 224.47s WALL ( 140 calls)
Called by sum_band:
sum_band:bec : 0.87s CPU 0.85s WALL ( 140 calls)
addusdens : 1.00s CPU 1.39s WALL ( 10 calls)
Called by *egterg:
h_psi : 144.20s CPU 145.62s WALL ( 659 calls)
s_psi : 11.58s CPU 11.61s WALL ( 659 calls)
g_psi : 0.36s CPU 0.35s WALL ( 505 calls)
cdiaghg : 35.84s CPU 35.97s WALL ( 631 calls)
cegterg:over : 13.42s CPU 13.44s WALL ( 505 calls)
cegterg:upda : 11.12s CPU 11.11s WALL ( 505 calls)
cegterg:last : 4.49s CPU 4.48s WALL ( 140 calls)
cdiaghg:chol : 1.72s CPU 1.76s WALL ( 631 calls)
cdiaghg:inve : 1.43s CPU 1.36s WALL ( 631 calls)
cdiaghg:para : 2.93s CPU 2.96s WALL ( 1262 calls)
Called by h_psi:
h_psi:vloc : 124.09s CPU 125.44s WALL ( 659 calls)
h_psi:vnl : 19.11s CPU 19.16s WALL ( 659 calls)
add_vuspsi : 8.79s CPU 8.79s WALL ( 659 calls)
General routines
calbec : 14.06s CPU 14.10s WALL ( 799 calls)
fft : 0.43s CPU 0.44s WALL ( 304 calls)
ffts : 0.07s CPU 0.08s WALL ( 80 calls)
fftw : 141.25s CPU 142.75s WALL ( 339596 calls)
interpolate : 0.17s CPU 0.17s WALL ( 80 calls)
Parallel routines
fft_scatter : 73.83s CPU 75.16s WALL ( 339980 calls)
PWSCF : 4m49.79s CPU 4m58.86s WALL
This run was terminated on: 4:26:43 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=