Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:19:53
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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 29 8 3634 952 148
Max 72 30 9 3637 982 152
Sum 5133 2111 611 261777 69599 10785
bravais-lattice index = 14
lattice parameter (alat) = 12.9730 a.u.
unit-cell volume = 1827.4445 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 1
number of electrons = 72.00
number of Kohn-Sham states= 86
kinetic-energy cutoff = 43.0000 Ry
charge density cutoff = 416.0000 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)= 12.972969 celldm(2)= 0.920029 celldm(3)= 0.998980
celldm(4)= 0.413104 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 0.920029 0.000000 )
a(3) = ( 0.000000 0.412683 0.909755 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.086922 -0.493050 )
b(3) = ( 0.000000 0.000000 1.099197 )
PseudoPot. # 1 for Hg read from file:
/users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1279 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
Hg 12.00 200.59000 Hg( 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 ) ( 0.2063416 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.4548775 )
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 ) ( 0.2063416 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.4548775 )
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= 33 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000
k( 2) = ( 0.0000000 0.0000000 0.2747992), wk = 0.0250000
k( 3) = ( 0.0000000 0.0000000 -0.5495985), wk = 0.0125000
k( 4) = ( 0.0000000 0.2173844 -0.0986099), wk = 0.0250000
k( 5) = ( 0.0000000 0.2173844 0.1761893), wk = 0.0250000
k( 6) = ( 0.0000000 0.2173844 -0.6482084), wk = 0.0250000
k( 7) = ( 0.0000000 0.2173844 -0.3734092), wk = 0.0250000
k( 8) = ( 0.0000000 0.4347688 -0.1972199), wk = 0.0250000
k( 9) = ( 0.0000000 0.4347688 0.0775793), wk = 0.0250000
k( 10) = ( 0.0000000 0.4347688 -0.7468184), wk = 0.0250000
k( 11) = ( 0.0000000 0.4347688 -0.4720191), wk = 0.0250000
k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000
k( 13) = ( 0.2500000 -0.0000000 0.2747992), wk = 0.0500000
k( 14) = ( 0.2500000 -0.0000000 -0.5495985), wk = 0.0250000
k( 15) = ( 0.2500000 0.2173844 -0.0986099), wk = 0.0500000
k( 16) = ( 0.2500000 0.2173844 0.1761893), wk = 0.0500000
k( 17) = ( 0.2500000 0.2173844 -0.6482084), wk = 0.0500000
k( 18) = ( 0.2500000 0.2173844 -0.3734092), wk = 0.0500000
k( 19) = ( 0.2500000 0.4347688 -0.1972199), wk = 0.0500000
k( 20) = ( 0.2500000 0.4347688 0.0775793), wk = 0.0500000
k( 21) = ( 0.2500000 0.4347688 -0.7468184), wk = 0.0500000
k( 22) = ( 0.2500000 0.4347688 -0.4720191), wk = 0.0500000
k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000
k( 24) = ( -0.5000000 0.0000000 0.2747992), wk = 0.0250000
k( 25) = ( -0.5000000 0.0000000 -0.5495985), wk = 0.0125000
k( 26) = ( -0.5000000 0.2173844 -0.0986099), wk = 0.0250000
k( 27) = ( -0.5000000 0.2173844 0.1761893), wk = 0.0250000
k( 28) = ( -0.5000000 0.2173844 -0.6482084), wk = 0.0250000
k( 29) = ( -0.5000000 0.2173844 -0.3734092), wk = 0.0250000
k( 30) = ( -0.5000000 0.4347688 -0.1972199), wk = 0.0250000
k( 31) = ( -0.5000000 0.4347688 0.0775793), wk = 0.0250000
k( 32) = ( -0.5000000 0.4347688 -0.7468184), wk = 0.0250000
k( 33) = ( -0.5000000 0.4347688 -0.4720191), wk = 0.0250000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0250000
k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000
k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0250000
k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0250000
k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0250000
k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000
k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0250000
k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0250000
k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000
k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0500000
k( 14) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0250000
k( 15) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0500000
k( 16) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000
k( 17) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0500000
k( 18) = ( 0.2500000 0.2000000 -0.2500000), wk = 0.0500000
k( 19) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0500000
k( 20) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000
k( 21) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0500000
k( 22) = ( 0.2500000 0.4000000 -0.2500000), wk = 0.0500000
k( 23) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0125000
k( 24) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0250000
k( 25) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0125000
k( 26) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0250000
k( 27) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000
k( 28) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0250000
k( 29) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0250000
k( 30) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0250000
k( 31) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000
k( 32) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0250000
k( 33) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0250000
Dense grid: 261777 G-vectors FFT dimensions: ( 90, 80, 90)
Smooth grid: 69599 G-vectors FFT dimensions: ( 60, 50, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.33 Mb ( 248, 86)
NL pseudopotentials 0.39 Mb ( 124, 204)
Each V/rho on FFT grid 0.22 Mb ( 14400)
Each G-vector array 0.03 Mb ( 3637)
G-vector shells 0.03 Mb ( 3566)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.30 Mb ( 248, 344)
Each subspace H/S matrix 0.05 Mb ( 57, 57)
Each <psi_i|beta_j> matrix 0.54 Mb ( 204, 2, 86)
Arrays for rho mixing 1.76 Mb ( 14400, 8)
Initial potential from superposition of free atoms
starting charge 71.99952, renormalised to 72.00000
Starting wfc are 108 randomized atomic wfcs
total cpu time spent up to now is 5.7 secs
per-process dynamical memory: 38.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.1
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 6.93E-06, avg # of iterations = 10.4
total cpu time spent up to now is 42.8 secs
total energy = -597.96378590 Ry
Harris-Foulkes estimate = -597.96739981 Ry
estimated scf accuracy < 0.00710251 Ry
iteration # 2 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.86E-06, avg # of iterations = 2.0
total cpu time spent up to now is 55.0 secs
total energy = -597.96555006 Ry
Harris-Foulkes estimate = -597.96620019 Ry
estimated scf accuracy < 0.00109741 Ry
iteration # 3 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.52E-06, avg # of iterations = 3.2
total cpu time spent up to now is 68.7 secs
total energy = -597.96595526 Ry
Harris-Foulkes estimate = -597.96594494 Ry
estimated scf accuracy < 0.00006541 Ry
iteration # 4 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.08E-08, avg # of iterations = 4.0
total cpu time spent up to now is 86.8 secs
total energy = -597.96598065 Ry
Harris-Foulkes estimate = -597.96598365 Ry
estimated scf accuracy < 0.00000496 Ry
iteration # 5 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.89E-09, avg # of iterations = 2.5
total cpu time spent up to now is 99.5 secs
total energy = -597.96598210 Ry
Harris-Foulkes estimate = -597.96598233 Ry
estimated scf accuracy < 0.00000041 Ry
iteration # 6 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.63E-10, avg # of iterations = 4.0
total cpu time spent up to now is 118.4 secs
total energy = -597.96598240 Ry
Harris-Foulkes estimate = -597.96598243 Ry
estimated scf accuracy < 0.00000007 Ry
iteration # 7 ecut= 43.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.04E-10, avg # of iterations = 2.0
total cpu time spent up to now is 130.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 8737 PWs) bands (ev):
-3.1624 -3.1624 -3.1450 -3.1450 -3.1329 -3.1329 -3.1216 -3.1216
-3.1094 -3.1094 -3.0929 -3.0929 -3.0694 -3.0694 -3.0546 -3.0546
-3.0538 -3.0538 -3.0383 -3.0383 -3.0222 -3.0222 -3.0040 -3.0040
-1.7973 -1.7973 -1.4438 -1.4438 -1.4381 -1.4381 -1.3806 -1.3806
-1.3662 -1.3662 -1.3220 -1.3220 -1.3141 -1.3141 -1.2940 -1.2940
-1.2598 -1.2598 -1.2227 -1.2227 -1.2135 -1.2135 -1.1908 -1.1908
-1.1843 -1.1843 -1.1511 -1.1511 -1.1417 -1.1417 -1.0929 -1.0929
-1.0924 -1.0924 -1.0096 -1.0096 -0.9446 -0.9446 0.9320 0.9320
1.5894 1.5894 1.6914 1.6914 2.6632 2.6632 2.7469 2.7469
5.0444 5.0444 5.0890 5.0890 5.7753 5.7753 6.0046 6.0046
6.4661 6.4661 7.3136 7.3136 7.9661 7.9663
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
0.0000 0.0000 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 0.2748 ( 8729 PWs) bands (ev):
-3.1582 -3.1582 -3.1407 -3.1407 -3.1346 -3.1346 -3.1195 -3.1195
-3.1104 -3.1104 -3.0902 -3.0902 -3.0837 -3.0837 -3.0645 -3.0645
-3.0514 -3.0514 -3.0362 -3.0362 -3.0176 -3.0176 -3.0054 -3.0054
-1.6688 -1.6688 -1.4508 -1.4508 -1.4255 -1.4255 -1.3767 -1.3767
-1.3620 -1.3620 -1.3343 -1.3343 -1.3216 -1.3216 -1.2913 -1.2913
-1.2714 -1.2714 -1.2334 -1.2334 -1.2043 -1.2043 -1.1926 -1.1926
-1.1556 -1.1556 -1.1376 -1.1376 -1.1230 -1.1230 -1.0754 -1.0754
-1.0562 -1.0562 -1.0020 -1.0020 -0.9469 -0.9469 0.3042 0.3042
1.7967 1.7967 1.8490 1.8490 2.5104 2.5104 2.5882 2.5882
5.2897 5.2897 5.3996 5.3996 5.5061 5.5061 5.9393 5.9393
6.1881 6.1881 7.5297 7.5297 7.8201 7.8201
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
0.0000 0.0000 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 0.0000-0.5496 ( 8700 PWs) bands (ev):
-3.1489 -3.1489 -3.1489 -3.1489 -3.1199 -3.1199 -3.1199 -3.1199
-3.1112 -3.1112 -3.1112 -3.1112 -3.0776 -3.0776 -3.0776 -3.0776
-3.0414 -3.0414 -3.0414 -3.0414 -3.0105 -3.0105 -3.0105 -3.0105
-1.5031 -1.5031 -1.5031 -1.5031 -1.3929 -1.3929 -1.3929 -1.3929
-1.3570 -1.3570 -1.3570 -1.3570 -1.3112 -1.3112 -1.3112 -1.3112
-1.2432 -1.2432 -1.2432 -1.2432 -1.1969 -1.1969 -1.1969 -1.1969
-1.1232 -1.1232 -1.1232 -1.1232 -1.0891 -1.0891 -1.0891 -1.0891
-0.9994 -0.9994 -0.9994 -0.9994 -0.5878 -0.5878 -0.5878 -0.5878
2.0922 2.0922 2.0922 2.0922 2.3141 2.3141 2.3141 2.3141
4.9201 4.9201 4.9201 4.9201 5.9215 5.9215 5.9215 5.9215
7.4266 7.4266 7.4267 7.4267 7.9946 7.9946
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
0.0000 0.0000 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 0.2174-0.0986 ( 8707 PWs) bands (ev):
-3.1506 -3.1506 -3.1430 -3.1430 -3.1361 -3.1361 -3.1152 -3.1152
-3.1114 -3.1114 -3.0984 -3.0984 -3.0825 -3.0825 -3.0664 -3.0664
-3.0498 -3.0498 -3.0423 -3.0423 -3.0214 -3.0214 -3.0025 -3.0025
-1.6896 -1.6896 -1.4496 -1.4496 -1.4210 -1.4210 -1.3658 -1.3658
-1.3564 -1.3564 -1.3508 -1.3508 -1.3193 -1.3193 -1.3057 -1.3057
-1.2806 -1.2806 -1.2494 -1.2494 -1.2219 -1.2219 -1.2065 -1.2065
-1.1550 -1.1550 -1.1178 -1.1178 -1.1114 -1.1114 -1.0682 -1.0682
-1.0247 -1.0247 -1.0135 -1.0135 -0.9768 -0.9768 0.9141 0.9141
1.3905 1.3905 1.7522 1.7522 2.2287 2.2287 2.6629 2.6629
4.8152 4.8152 5.6949 5.6949 5.9804 5.9804 6.2796 6.2796
6.3814 6.3814 7.0388 7.0388 7.1755 7.1755
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
0.0000 0.0000 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 0.2174 0.1762 ( 8712 PWs) bands (ev):
-3.1647 -3.1647 -3.1479 -3.1479 -3.1341 -3.1341 -3.1182 -3.1182
-3.1106 -3.1106 -3.0918 -3.0918 -3.0736 -3.0736 -3.0688 -3.0688
-3.0533 -3.0533 -3.0353 -3.0353 -3.0199 -3.0199 -3.0053 -3.0053
-1.6519 -1.6519 -1.4429 -1.4429 -1.4209 -1.4209 -1.3812 -1.3812
-1.3675 -1.3675 -1.3588 -1.3588 -1.3128 -1.3128 -1.2852 -1.2852
-1.2719 -1.2719 -1.2336 -1.2336 -1.2184 -1.2184 -1.1886 -1.1886
-1.1546 -1.1546 -1.1230 -1.1230 -1.1025 -1.1025 -1.0730 -1.0730
-1.0458 -1.0458 -0.9910 -0.9910 -0.9394 -0.9394 0.7373 0.7373
1.1999 1.1999 1.7916 1.7916 2.4338 2.4338 2.4866 2.4866
5.2934 5.2934 5.6485 5.6485 5.7506 5.7506 5.8851 5.8851
6.6134 6.6134 6.9780 6.9780 7.3069 7.3069
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
0.0000 0.0000 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 0.2174-0.6482 ( 8722 PWs) bands (ev):
-3.1681 -3.1681 -3.1479 -3.1479 -3.1351 -3.1351 -3.1185 -3.1185
-3.1072 -3.1072 -3.0941 -3.0941 -3.0821 -3.0821 -3.0693 -3.0693
-3.0525 -3.0525 -3.0325 -3.0325 -3.0136 -3.0136 -3.0094 -3.0094
-1.5292 -1.5292 -1.4576 -1.4576 -1.4055 -1.4055 -1.3941 -1.3941
-1.3708 -1.3708 -1.3504 -1.3504 -1.3275 -1.3275 -1.2725 -1.2725
-1.2580 -1.2580 -1.2266 -1.2266 -1.2158 -1.2158 -1.1648 -1.1648
-1.1491 -1.1491 -1.1289 -1.1289 -1.0953 -1.0953 -1.0609 -1.0609
-1.0069 -1.0069 -0.9539 -0.9539 -0.6699 -0.6699 -0.2592 -0.2592
1.1077 1.1077 2.2456 2.2456 2.3865 2.3865 2.7251 2.7251
4.5145 4.5145 4.9997 4.9997 5.8971 5.8971 6.4980 6.4980
6.8064 6.8064 7.3529 7.3529 7.9644 7.9645
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
0.0000 0.0000 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 0.2174-0.3734 ( 8710 PWs) bands (ev):
-3.1542 -3.1542 -3.1437 -3.1437 -3.1324 -3.1324 -3.1247 -3.1247
-3.1005 -3.1005 -3.0974 -3.0974 -3.0892 -3.0892 -3.0713 -3.0713
-3.0509 -3.0509 -3.0395 -3.0395 -3.0174 -3.0174 -3.0047 -3.0047
-1.5526 -1.5526 -1.4587 -1.4587 -1.4053 -1.4053 -1.3885 -1.3885
-1.3644 -1.3644 -1.3455 -1.3455 -1.3101 -1.3101 -1.3017 -1.3017
-1.2765 -1.2765 -1.2416 -1.2416 -1.2207 -1.2207 -1.1942 -1.1942
-1.1446 -1.1446 -1.1291 -1.1291 -1.0642 -1.0642 -1.0462 -1.0462
-1.0318 -1.0318 -0.9806 -0.9806 -0.8806 -0.8806 0.1369 0.1369
1.1289 1.1289 2.2638 2.2638 2.3014 2.3014 2.7251 2.7251
4.8806 4.8806 5.1190 5.1190 5.5892 5.5892 6.1957 6.1957
6.6946 6.6946 7.1213 7.1213 7.4871 7.4871
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
0.0000 0.0000 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 0.4348-0.1972 ( 8703 PWs) bands (ev):
-3.1633 -3.1633 -3.1453 -3.1453 -3.1373 -3.1373 -3.1237 -3.1237
-3.1163 -3.1163 -3.0833 -3.0833 -3.0799 -3.0799 -3.0645 -3.0645
-3.0610 -3.0610 -3.0447 -3.0447 -3.0181 -3.0181 -3.0019 -3.0019
-1.5302 -1.5302 -1.4688 -1.4688 -1.4182 -1.4182 -1.3853 -1.3853
-1.3604 -1.3604 -1.3382 -1.3382 -1.3218 -1.3218 -1.3135 -1.3135
-1.2774 -1.2774 -1.2441 -1.2441 -1.2111 -1.2111 -1.1731 -1.1731
-1.1454 -1.1454 -1.1252 -1.1252 -1.0835 -1.0835 -1.0425 -1.0425
-0.9984 -0.9984 -0.9506 -0.9506 -0.8500 -0.8500 0.4393 0.4393
0.9242 0.9242 1.8732 1.8732 2.3280 2.3280 2.6982 2.6982
4.5805 4.5805 5.2782 5.2782 5.5024 5.5024 6.0200 6.0200
6.8351 6.8351 7.5108 7.5108 7.6657 7.6657
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
0.0000 0.0000 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 0.4348 0.0776 ( 8701 PWs) bands (ev):
-3.1562 -3.1562 -3.1488 -3.1488 -3.1346 -3.1346 -3.1253 -3.1253
-3.1128 -3.1128 -3.0942 -3.0942 -3.0778 -3.0778 -3.0660 -3.0660
-3.0566 -3.0566 -3.0503 -3.0503 -3.0174 -3.0174 -3.0042 -3.0042
-1.5259 -1.5259 -1.4532 -1.4532 -1.4151 -1.4151 -1.4022 -1.4022
-1.3614 -1.3614 -1.3453 -1.3453 -1.3302 -1.3302 -1.3059 -1.3059
-1.2827 -1.2827 -1.2612 -1.2612 -1.1891 -1.1891 -1.1686 -1.1686
-1.1239 -1.1239 -1.1103 -1.1103 -1.0730 -1.0730 -1.0202 -1.0202
-1.0089 -1.0089 -0.9820 -0.9820 -0.8461 -0.8461 0.5838 0.5838
0.9850 0.9850 1.5196 1.5196 2.3132 2.3132 2.4672 2.4672
5.3580 5.3580 5.4126 5.4126 5.5761 5.5761 6.0548 6.0548
6.4712 6.4712 7.0203 7.0203 7.7162 7.7163
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
0.0000 0.0000 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 0.4348-0.7468 ( 8687 PWs) bands (ev):
-3.1658 -3.1658 -3.1510 -3.1510 -3.1342 -3.1342 -3.1236 -3.1236
-3.1048 -3.1048 -3.1024 -3.1024 -3.0766 -3.0766 -3.0661 -3.0661
-3.0589 -3.0589 -3.0438 -3.0438 -3.0130 -3.0130 -3.0094 -3.0094
-1.4970 -1.4970 -1.4481 -1.4481 -1.4101 -1.4101 -1.4035 -1.4035
-1.3685 -1.3685 -1.3515 -1.3515 -1.3171 -1.3171 -1.3059 -1.3059
-1.2946 -1.2946 -1.2580 -1.2580 -1.1516 -1.1516 -1.1486 -1.1486
-1.1390 -1.1390 -1.1029 -1.1029 -1.0725 -1.0725 -1.0401 -1.0401
-1.0074 -1.0074 -0.9577 -0.9577 -0.5024 -0.5024 -0.1156 -0.1156
0.8836 0.8836 1.8137 1.8137 2.3713 2.3713 2.4189 2.4189
4.9556 4.9556 5.1307 5.1307 5.8806 5.8806 6.2878 6.2878
7.0494 7.0494 7.4603 7.4603 7.5340 7.5340
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
0.0000 0.0000 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 0.4348-0.4720 ( 8689 PWs) bands (ev):
-3.1694 -3.1694 -3.1503 -3.1503 -3.1348 -3.1348 -3.1249 -3.1249
-3.1098 -3.1098 -3.0904 -3.0904 -3.0744 -3.0744 -3.0692 -3.0692
-3.0589 -3.0589 -3.0422 -3.0422 -3.0169 -3.0169 -3.0038 -3.0038
-1.4910 -1.4910 -1.4652 -1.4652 -1.4196 -1.4196 -1.3919 -1.3919
-1.3637 -1.3637 -1.3427 -1.3427 -1.3242 -1.3242 -1.3013 -1.3013
-1.2796 -1.2796 -1.2265 -1.2265 -1.2020 -1.2020 -1.1685 -1.1685
-1.1517 -1.1517 -1.1226 -1.1226 -1.0860 -1.0860 -1.0351 -1.0351
-0.9957 -0.9957 -0.9463 -0.9463 -0.5900 -0.5900 0.2355 0.2355
0.3831 0.3831 2.2360 2.2360 2.4092 2.4092 2.5841 2.5841
4.7291 4.7291 5.3141 5.3141 5.4092 5.4092 5.6519 5.6519
6.6694 6.6694 7.8449 7.8449 8.1959 8.1959
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
0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 8699 PWs) bands (ev):
-3.1522 -3.1522 -3.1416 -3.1416 -3.1299 -3.1299 -3.1172 -3.1172
-3.1071 -3.1071 -3.0907 -3.0907 -3.0845 -3.0845 -3.0632 -3.0632
-3.0494 -3.0494 -3.0358 -3.0358 -3.0193 -3.0193 -3.0058 -3.0058
-1.6719 -1.6719 -1.4517 -1.4517 -1.4108 -1.4108 -1.3852 -1.3852
-1.3672 -1.3672 -1.3394 -1.3394 -1.3151 -1.3151 -1.2877 -1.2877
-1.2667 -1.2667 -1.2141 -1.2141 -1.2056 -1.2056 -1.1883 -1.1883
-1.1624 -1.1624 -1.1362 -1.1362 -1.1263 -1.1263 -1.1020 -1.1020
-1.0841 -1.0841 -0.9966 -0.9966 -0.9536 -0.9536 0.1512 0.1512
1.7482 1.7482 2.2131 2.2131 2.6340 2.6340 2.6628 2.6628
4.8343 4.8343 5.2063 5.2063 5.8084 5.8084 6.1248 6.1248
6.6693 6.6693 7.0829 7.0830 7.2731 7.2731
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
0.0000 0.0000 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 = 0.2500-0.0000 0.2748 ( 8714 PWs) bands (ev):
-3.1552 -3.1552 -3.1427 -3.1427 -3.1261 -3.1261 -3.1180 -3.1180
-3.1069 -3.1069 -3.0927 -3.0927 -3.0863 -3.0863 -3.0652 -3.0652
-3.0507 -3.0507 -3.0387 -3.0387 -3.0162 -3.0162 -3.0071 -3.0071
-1.5894 -1.5894 -1.4526 -1.4526 -1.4157 -1.4157 -1.3876 -1.3876
-1.3693 -1.3693 -1.3416 -1.3416 -1.3135 -1.3135 -1.2951 -1.2951
-1.2617 -1.2617 -1.2235 -1.2235 -1.1998 -1.1998 -1.1652 -1.1652
-1.1606 -1.1606 -1.1342 -1.1342 -1.1069 -1.1069 -1.0720 -1.0720
-1.0509 -1.0509 -0.9870 -0.9870 -0.9056 -0.9056 0.1347 0.1347
1.1791 1.1791 2.1623 2.1623 2.4400 2.4400 2.6299 2.6299
5.0561 5.0561 5.5567 5.5567 5.6841 5.6841 6.1845 6.1845
6.8968 6.8968 7.2648 7.2648 7.5575 7.5575
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
0.0000 0.0000 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 = 0.2500-0.0000-0.5496 ( 8718 PWs) bands (ev):
-3.1525 -3.1525 -3.1513 -3.1513 -3.1195 -3.1195 -3.1136 -3.1136
-3.1112 -3.1112 -3.1016 -3.1016 -3.0791 -3.0791 -3.0727 -3.0727
-3.0476 -3.0476 -3.0438 -3.0438 -3.0114 -3.0114 -3.0106 -3.0106
-1.5014 -1.5014 -1.4835 -1.4835 -1.4063 -1.4063 -1.3960 -1.3960
-1.3793 -1.3793 -1.3475 -1.3475 -1.3124 -1.3124 -1.2942 -1.2942
-1.2576 -1.2576 -1.2374 -1.2374 -1.1854 -1.1854 -1.1540 -1.1540
-1.1466 -1.1466 -1.1266 -1.1266 -1.0893 -1.0893 -1.0789 -1.0789
-1.0139 -1.0139 -0.9787 -0.9787 -0.4458 -0.4458 -0.4405 -0.4405
1.3980 1.3980 1.4029 1.4029 2.5205 2.5205 2.5273 2.5273
5.3904 5.3904 5.4127 5.4127 5.8490 5.8490 5.8921 5.8921
7.7559 7.7559 7.7888 7.7888 8.0907 8.0907
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
0.0000 0.0000 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 = 0.2500 0.2174-0.0986 ( 8715 PWs) bands (ev):
-3.1528 -3.1528 -3.1449 -3.1449 -3.1294 -3.1294 -3.1178 -3.1178
-3.1082 -3.1082 -3.0912 -3.0912 -3.0835 -3.0835 -3.0669 -3.0669
-3.0511 -3.0511 -3.0423 -3.0423 -3.0178 -3.0178 -3.0048 -3.0048
-1.5894 -1.5894 -1.4461 -1.4461 -1.4055 -1.4055 -1.3851 -1.3851
-1.3637 -1.3637 -1.3402 -1.3402 -1.3194 -1.3194 -1.2983 -1.2983
-1.2725 -1.2725 -1.2402 -1.2402 -1.2172 -1.2172 -1.1989 -1.1989
-1.1450 -1.1450 -1.1214 -1.1214 -1.1007 -1.1007 -1.0683 -1.0683
-1.0347 -1.0347 -0.9908 -0.9908 -0.9487 -0.9487 0.2868 0.2868
1.4921 1.4921 1.8229 1.8229 2.4713 2.4713 2.5662 2.5662
4.7101 4.7101 5.6132 5.6132 5.8692 5.8692 6.0964 6.0964
6.6623 6.6623 7.2514 7.2514 7.3006 7.3006
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
0.0000 0.0000 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 = 0.2500 0.2174 0.1762 ( 8697 PWs) bands (ev):
-3.1563 -3.1563 -3.1430 -3.1430 -3.1355 -3.1355 -3.1169 -3.1169
-3.1072 -3.1072 -3.0927 -3.0927 -3.0803 -3.0803 -3.0696 -3.0696
-3.0518 -3.0518 -3.0365 -3.0365 -3.0183 -3.0183 -3.0070 -3.0070
-1.5743 -1.5743 -1.4453 -1.4453 -1.4115 -1.4115 -1.3849 -1.3849
-1.3606 -1.3606 -1.3477 -1.3477 -1.3118 -1.3118 -1.2903 -1.2903
-1.2622 -1.2622 -1.2411 -1.2411 -1.2106 -1.2106 -1.1768 -1.1768
-1.1484 -1.1484 -1.1225 -1.1225 -1.1063 -1.1063 -1.0768 -1.0768
-1.0164 -1.0164 -0.9790 -0.9790 -0.9017 -0.9017 0.3009 0.3009
1.1680 1.1680 1.9426 1.9426 2.3698 2.3698 2.4315 2.4315
4.9514 4.9514 5.7123 5.7123 6.0518 6.0518 6.1966 6.1966
6.6431 6.6431 6.9462 6.9462 7.4535 7.4535
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
0.0000 0.0000 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 = 0.2500 0.2174-0.6482 ( 8685 PWs) bands (ev):
-3.1615 -3.1615 -3.1442 -3.1442 -3.1313 -3.1313 -3.1179 -3.1179
-3.1035 -3.1035 -3.0970 -3.0970 -3.0840 -3.0840 -3.0711 -3.0711
-3.0532 -3.0532 -3.0370 -3.0370 -3.0145 -3.0145 -3.0101 -3.0101
-1.5110 -1.5110 -1.4624 -1.4624 -1.4118 -1.4118 -1.3889 -1.3889
-1.3650 -1.3650 -1.3502 -1.3502 -1.3199 -1.3199 -1.2799 -1.2799
-1.2599 -1.2599 -1.2396 -1.2396 -1.1960 -1.1960 -1.1760 -1.1760
-1.1367 -1.1367 -1.1190 -1.1190 -1.0845 -1.0845 -1.0670 -1.0670
-1.0077 -1.0077 -0.9577 -0.9577 -0.5222 -0.5222 -0.1274 -0.1274
0.9797 0.9797 1.6457 1.6457 2.0513 2.0513 2.5689 2.5689
5.1238 5.1238 5.7669 5.7669 6.1387 6.1387 6.4933 6.4933
6.8816 6.8816 7.3032 7.3032 7.7539 7.7539
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
0.0000 0.0000 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 = 0.2500 0.2174-0.3734 ( 8712 PWs) bands (ev):
-3.1571 -3.1571 -3.1456 -3.1456 -3.1291 -3.1291 -3.1173 -3.1173
-3.1061 -3.1061 -3.0939 -3.0939 -3.0827 -3.0827 -3.0711 -3.0711
-3.0525 -3.0525 -3.0431 -3.0431 -3.0154 -3.0154 -3.0068 -3.0068
-1.5135 -1.5135 -1.4590 -1.4590 -1.4104 -1.4104 -1.3800 -1.3800
-1.3708 -1.3708 -1.3514 -1.3514 -1.3300 -1.3300 -1.3017 -1.3017
-1.2543 -1.2543 -1.2364 -1.2364 -1.2044 -1.2044 -1.1779 -1.1779
-1.1461 -1.1461 -1.1126 -1.1126 -1.0987 -1.0987 -1.0503 -1.0503
-1.0148 -1.0148 -0.9770 -0.9770 -0.7474 -0.7474 0.1428 0.1428
1.0666 1.0666 1.5779 1.5779 2.2294 2.2294 2.6137 2.6137
5.1285 5.1285 5.7459 5.7459 5.9969 5.9969 6.2344 6.2344
6.7900 6.7900 7.2583 7.2583 7.6827 7.6827
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
0.0000 0.0000 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 = 0.2500 0.4348-0.1972 ( 8705 PWs) bands (ev):
-3.1626 -3.1626 -3.1443 -3.1443 -3.1334 -3.1334 -3.1206 -3.1206
-3.1122 -3.1122 -3.0868 -3.0868 -3.0817 -3.0817 -3.0673 -3.0673
-3.0580 -3.0580 -3.0453 -3.0453 -3.0159 -3.0159 -3.0048 -3.0048
-1.4966 -1.4966 -1.4547 -1.4547 -1.4048 -1.4048 -1.3886 -1.3886
-1.3569 -1.3569 -1.3400 -1.3400 -1.3132 -1.3132 -1.3014 -1.3014
-1.2948 -1.2948 -1.2435 -1.2435 -1.2205 -1.2205 -1.1747 -1.1747
-1.1543 -1.1543 -1.1164 -1.1164 -1.0825 -1.0825 -1.0356 -1.0356
-0.9942 -0.9942 -0.9723 -0.9723 -0.6933 -0.6933 0.4484 0.4484
0.9062 0.9062 1.2664 1.2664 2.3999 2.3999 2.4881 2.4881
4.4994 4.4994 5.5324 5.5324 5.9911 5.9911 6.5166 6.5166
6.7773 6.7773 7.3813 7.3813 7.6040 7.6040
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
0.0000 0.0000 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 = 0.2500 0.4348 0.0776 ( 8682 PWs) bands (ev):
-3.1602 -3.1602 -3.1475 -3.1475 -3.1322 -3.1322 -3.1261 -3.1261
-3.1077 -3.1077 -3.0909 -3.0909 -3.0790 -3.0790 -3.0645 -3.0645
-3.0570 -3.0570 -3.0485 -3.0485 -3.0162 -3.0162 -3.0062 -3.0062
-1.5030 -1.5030 -1.4476 -1.4476 -1.4030 -1.4030 -1.3838 -1.3838
-1.3638 -1.3638 -1.3472 -1.3472 -1.3238 -1.3238 -1.2916 -1.2916
-1.2714 -1.2714 -1.2473 -1.2473 -1.2010 -1.2010 -1.1737 -1.1737
-1.1369 -1.1369 -1.1162 -1.1162 -1.0752 -1.0752 -1.0545 -1.0545
-1.0016 -1.0016 -0.9619 -0.9619 -0.7044 -0.7044 0.6407 0.6407
0.7219 0.7219 1.2562 1.2562 2.2830 2.2830 2.3692 2.3692
5.1393 5.1393 5.2877 5.2877 5.8941 5.8941 6.1755 6.1755
6.8870 6.8870 7.3342 7.3342 7.8181 7.8181
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
0.0000 0.0000 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 = 0.2500 0.4348-0.7468 ( 8694 PWs) bands (ev):
-3.1627 -3.1627 -3.1460 -3.1460 -3.1368 -3.1368 -3.1256 -3.1256
-3.1031 -3.1031 -3.0982 -3.0982 -3.0791 -3.0791 -3.0638 -3.0638
-3.0572 -3.0572 -3.0447 -3.0447 -3.0154 -3.0154 -3.0091 -3.0091
-1.4922 -1.4922 -1.4572 -1.4572 -1.4027 -1.4027 -1.3839 -1.3839
-1.3707 -1.3707 -1.3525 -1.3525 -1.3090 -1.3090 -1.2881 -1.2881
-1.2705 -1.2705 -1.2420 -1.2420 -1.1815 -1.1815 -1.1586 -1.1586
-1.1455 -1.1455 -1.1103 -1.1103 -1.0825 -1.0825 -1.0560 -1.0560
-0.9987 -0.9987 -0.9441 -0.9441 -0.3434 -0.3434 0.0576 0.0576
0.7293 0.7293 1.3918 1.3918 2.0592 2.0592 2.2624 2.2624
5.1136 5.1136 5.6885 5.6885 5.9215 5.9215 6.1959 6.1959
7.3331 7.3331 7.5688 7.5688 7.8153 7.8153
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
0.0000 0.0000 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 = 0.2500 0.4348-0.4720 ( 8697 PWs) bands (ev):
-3.1649 -3.1649 -3.1459 -3.1459 -3.1320 -3.1320 -3.1236 -3.1236
-3.1084 -3.1084 -3.0924 -3.0924 -3.0792 -3.0792 -3.0671 -3.0671
-3.0584 -3.0584 -3.0444 -3.0444 -3.0159 -3.0159 -3.0065 -3.0065
-1.4826 -1.4826 -1.4659 -1.4659 -1.3999 -1.3999 -1.3851 -1.3851
-1.3590 -1.3590 -1.3473 -1.3473 -1.3255 -1.3255 -1.2942 -1.2942
-1.2774 -1.2774 -1.2397 -1.2397 -1.1979 -1.1979 -1.1695 -1.1695
-1.1545 -1.1545 -1.1126 -1.1126 -1.0884 -1.0884 -1.0383 -1.0383
-0.9980 -0.9980 -0.9517 -0.9517 -0.4176 -0.4176 0.3165 0.3165
0.4960 0.4960 1.4115 1.4115 2.1976 2.1976 2.3038 2.3038
5.2341 5.2341 5.4678 5.4678 6.0242 6.0242 6.2641 6.2641
7.0491 7.0491 7.3844 7.3844 7.6143 7.6143
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
0.0000 0.0000 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 =-0.5000 0.0000 0.0000 ( 8688 PWs) bands (ev):
-3.1410 -3.1410 -3.1410 -3.1410 -3.1147 -3.1147 -3.1147 -3.1147
-3.1084 -3.1084 -3.1084 -3.1084 -3.0741 -3.0741 -3.0741 -3.0741
-3.0436 -3.0436 -3.0436 -3.0436 -3.0121 -3.0121 -3.0121 -3.0121
-1.4893 -1.4893 -1.4893 -1.4893 -1.3899 -1.3899 -1.3899 -1.3899
-1.3487 -1.3487 -1.3487 -1.3487 -1.3247 -1.3247 -1.3247 -1.3247
-1.2416 -1.2416 -1.2416 -1.2416 -1.1893 -1.1893 -1.1893 -1.1893
-1.1355 -1.1355 -1.1355 -1.1355 -1.0883 -1.0883 -1.0883 -1.0883
-1.0184 -1.0184 -1.0184 -1.0184 -0.6896 -0.6896 -0.6896 -0.6896
2.1820 2.1820 2.1820 2.1820 2.5479 2.5479 2.5479 2.5479
5.1751 5.1751 5.1751 5.1751 5.7977 5.7977 5.7977 5.7977
6.6908 6.6908 6.6908 6.6908 7.4690 7.4690
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
0.0000 0.0000 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 =-0.5000 0.0000 0.2748 ( 8700 PWs) bands (ev):
-3.1484 -3.1484 -3.1473 -3.1473 -3.1175 -3.1175 -3.1164 -3.1164
-3.1027 -3.1027 -3.0998 -3.0998 -3.0780 -3.0780 -3.0732 -3.0732
-3.0486 -3.0486 -3.0445 -3.0445 -3.0123 -3.0123 -3.0112 -3.0112
-1.4967 -1.4967 -1.4797 -1.4797 -1.4047 -1.4047 -1.3929 -1.3929
-1.3723 -1.3723 -1.3507 -1.3507 -1.3194 -1.3194 -1.2997 -1.2997
-1.2438 -1.2438 -1.2331 -1.2331 -1.1894 -1.1894 -1.1675 -1.1675
-1.1284 -1.1284 -1.1236 -1.1236 -1.0827 -1.0827 -1.0799 -1.0799
-1.0368 -1.0368 -0.9868 -0.9868 -0.5179 -0.5179 -0.5157 -0.5157
1.4713 1.4713 1.4815 1.4815 2.6415 2.6415 2.6444 2.6444
5.2055 5.2055 5.2154 5.2154 6.2023 6.2023 6.2657 6.2657
7.1022 7.1022 7.1897 7.1897 8.0092 8.0092
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
0.0000 0.0000 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 =-0.5000 0.0000-0.5496 ( 8680 PWs) bands (ev):
-3.1542 -3.1542 -3.1519 -3.1519 -3.1160 -3.1160 -3.1113 -3.1113
-3.1036 -3.1036 -3.1007 -3.1007 -3.0790 -3.0790 -3.0704 -3.0704
-3.0539 -3.0539 -3.0478 -3.0478 -3.0121 -3.0121 -3.0108 -3.0108
-1.4986 -1.4986 -1.4837 -1.4837 -1.3974 -1.3974 -1.3971 -1.3971
-1.3783 -1.3783 -1.3740 -1.3740 -1.2979 -1.2979 -1.2706 -1.2706
-1.2655 -1.2655 -1.2510 -1.2510 -1.1874 -1.1874 -1.1682 -1.1682
-1.1074 -1.1074 -1.0949 -1.0949 -1.0836 -1.0836 -1.0815 -1.0815
-1.0335 -1.0335 -0.9740 -0.9740 -0.2090 -0.2090 -0.2087 -0.2087
0.8296 0.8296 0.8389 0.8389 2.6364 2.6364 2.6407 2.6407
5.0508 5.0508 5.0660 5.0660 7.2090 7.2090 7.2514 7.2514
7.5001 7.5001 7.6232 7.6232 8.4203 8.4204
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
0.0000 0.0000 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 =-0.5000 0.2174-0.0986 ( 8724 PWs) bands (ev):
-3.1542 -3.1542 -3.1483 -3.1483 -3.1223 -3.1223 -3.1156 -3.1156
-3.0994 -3.0994 -3.0979 -3.0979 -3.0752 -3.0752 -3.0747 -3.0747
-3.0481 -3.0481 -3.0453 -3.0453 -3.0123 -3.0123 -3.0095 -3.0095
-1.4757 -1.4757 -1.4696 -1.4696 -1.3936 -1.3936 -1.3821 -1.3821
-1.3550 -1.3550 -1.3369 -1.3369 -1.3191 -1.3191 -1.3188 -1.3188
-1.2556 -1.2556 -1.2498 -1.2498 -1.2090 -1.2090 -1.1924 -1.1924
-1.1432 -1.1432 -1.1300 -1.1300 -1.0802 -1.0802 -1.0578 -1.0578
-1.0206 -1.0206 -0.9890 -0.9890 -0.5586 -0.5586 -0.5532 -0.5532
1.7753 1.7753 1.7900 1.7900 2.4322 2.4322 2.4471 2.4471
5.1167 5.1167 5.1757 5.1757 5.6653 5.6653 5.7648 5.7648
7.3205 7.3205 7.3289 7.3289 7.9229 7.9242
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
0.0000 0.0000 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 =-0.5000 0.2174 0.1762 ( 8684 PWs) bands (ev):
-3.1479 -3.1479 -3.1417 -3.1417 -3.1249 -3.1249 -3.1235 -3.1235
-3.1034 -3.1034 -3.0968 -3.0968 -3.0824 -3.0824 -3.0713 -3.0713
-3.0447 -3.0447 -3.0447 -3.0447 -3.0160 -3.0160 -3.0101 -3.0101
-1.4761 -1.4761 -1.4753 -1.4753 -1.3899 -1.3899 -1.3848 -1.3848
-1.3619 -1.3619 -1.3519 -1.3519 -1.3107 -1.3107 -1.3084 -1.3084
-1.2553 -1.2553 -1.2425 -1.2425 -1.2106 -1.2106 -1.1734 -1.1734
-1.1341 -1.1341 -1.1091 -1.1091 -1.0765 -1.0765 -1.0712 -1.0712
-1.0189 -1.0189 -0.9838 -0.9838 -0.4988 -0.4988 -0.4956 -0.4956
1.6278 1.6278 1.6409 1.6409 2.2913 2.2913 2.3050 2.3050
5.3840 5.3840 5.4003 5.4003 5.9552 5.9552 5.9760 5.9760
6.9015 6.9015 6.9157 6.9157 8.1192 8.1238
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
0.0000 0.0000 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 =-0.5000 0.2174-0.6482 ( 8684 PWs) bands (ev):
-3.1467 -3.1467 -3.1423 -3.1423 -3.1276 -3.1276 -3.1208 -3.1208
-3.1055 -3.1055 -3.0973 -3.0973 -3.0868 -3.0868 -3.0731 -3.0731
-3.0487 -3.0487 -3.0457 -3.0457 -3.0156 -3.0156 -3.0110 -3.0110
-1.4849 -1.4849 -1.4808 -1.4808 -1.4000 -1.4000 -1.3891 -1.3891
-1.3636 -1.3636 -1.3542 -1.3542 -1.3072 -1.3072 -1.3048 -1.3048
-1.2614 -1.2614 -1.2577 -1.2577 -1.1846 -1.1846 -1.1537 -1.1537
-1.1257 -1.1257 -1.1095 -1.1095 -1.0720 -1.0720 -1.0614 -1.0614
-0.9987 -0.9987 -0.9859 -0.9859 -0.1484 -0.1484 -0.1448 -0.1448
0.9186 0.9186 0.9326 0.9326 2.1634 2.1634 2.1716 2.1716
5.8878 5.8878 5.9064 5.9064 6.3063 6.3063 6.3264 6.3264
7.5636 7.5636 7.6390 7.6390 7.9103 7.9104
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
0.0000 0.0000 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 =-0.5000 0.2174-0.3734 ( 8696 PWs) bands (ev):
-3.1524 -3.1524 -3.1505 -3.1505 -3.1253 -3.1253 -3.1160 -3.1160
-3.1012 -3.1012 -3.0985 -3.0985 -3.0806 -3.0806 -3.0687 -3.0687
-3.0532 -3.0532 -3.0468 -3.0468 -3.0117 -3.0117 -3.0111 -3.0111
-1.4825 -1.4825 -1.4723 -1.4723 -1.4052 -1.4052 -1.3848 -1.3848
-1.3712 -1.3712 -1.3452 -1.3452 -1.3119 -1.3119 -1.2995 -1.2995
-1.2628 -1.2628 -1.2613 -1.2613 -1.1849 -1.1849 -1.1700 -1.1700
-1.1292 -1.1292 -1.1217 -1.1217 -1.0809 -1.0809 -1.0657 -1.0657
-1.0025 -1.0025 -0.9812 -0.9812 -0.2781 -0.2781 -0.2768 -0.2768
1.1584 1.1584 1.1736 1.1736 2.2115 2.2115 2.2205 2.2205
5.7236 5.7236 5.7671 5.7671 6.1303 6.1303 6.1963 6.1963
7.6281 7.6281 7.7543 7.7543 7.9638 7.9639
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
0.0000 0.0000 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 =-0.5000 0.4348-0.1972 ( 8702 PWs) bands (ev):
-3.1529 -3.1529 -3.1472 -3.1472 -3.1297 -3.1297 -3.1227 -3.1227
-3.1015 -3.1015 -3.1008 -3.1008 -3.0760 -3.0760 -3.0735 -3.0735
-3.0520 -3.0520 -3.0489 -3.0489 -3.0112 -3.0112 -3.0105 -3.0105
-1.4637 -1.4637 -1.4635 -1.4635 -1.3924 -1.3924 -1.3815 -1.3815
-1.3527 -1.3527 -1.3437 -1.3437 -1.3120 -1.3120 -1.2977 -1.2977
-1.2606 -1.2606 -1.2598 -1.2598 -1.2209 -1.2209 -1.2203 -1.2203
-1.1350 -1.1350 -1.1206 -1.1206 -1.0412 -1.0412 -1.0403 -1.0403
-1.0091 -1.0091 -0.9873 -0.9873 -0.1657 -0.1657 -0.1647 -0.1647
1.0592 1.0592 1.0648 1.0648 2.2140 2.2140 2.2183 2.2183
5.0164 5.0164 5.0198 5.0198 6.3628 6.3628 6.3666 6.3666
7.7551 7.7551 7.8221 7.8221 8.3883 8.3908
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
0.0000 0.0000 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 =-0.5000 0.4348 0.0776 ( 8700 PWs) bands (ev):
-3.1593 -3.1593 -3.1545 -3.1545 -3.1245 -3.1245 -3.1227 -3.1227
-3.0993 -3.0993 -3.0984 -3.0984 -3.0795 -3.0795 -3.0645 -3.0645
-3.0533 -3.0533 -3.0486 -3.0486 -3.0143 -3.0143 -3.0092 -3.0092
-1.4694 -1.4694 -1.4539 -1.4539 -1.3971 -1.3971 -1.3812 -1.3812
-1.3639 -1.3639 -1.3463 -1.3463 -1.3133 -1.3133 -1.2925 -1.2925
-1.2393 -1.2393 -1.2350 -1.2350 -1.2054 -1.2054 -1.1815 -1.1815
-1.1507 -1.1507 -1.1408 -1.1408 -1.0650 -1.0650 -1.0602 -1.0602
-1.0135 -1.0135 -0.9427 -0.9427 -0.1876 -0.1876 -0.1837 -0.1837
1.0582 1.0582 1.0628 1.0628 2.1852 2.1852 2.1967 2.1967
5.1895 5.1895 5.2536 5.2536 5.8209 5.8209 5.8540 5.8540
8.1578 8.1578 8.1833 8.1833 8.4613 8.4613
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
0.0000 0.0000 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 =-0.5000 0.4348-0.7468 ( 8676 PWs) bands (ev):
-3.1554 -3.1554 -3.1521 -3.1521 -3.1305 -3.1305 -3.1226 -3.1226
-3.1028 -3.1028 -3.1006 -3.1006 -3.0807 -3.0807 -3.0611 -3.0611
-3.0534 -3.0534 -3.0485 -3.0485 -3.0174 -3.0174 -3.0099 -3.0099
-1.4780 -1.4780 -1.4486 -1.4486 -1.4080 -1.4080 -1.3959 -1.3959
-1.3679 -1.3679 -1.3465 -1.3465 -1.3070 -1.3070 -1.2847 -1.2847
-1.2388 -1.2388 -1.2254 -1.2254 -1.1948 -1.1948 -1.1781 -1.1781
-1.1354 -1.1354 -1.1030 -1.1030 -1.0874 -1.0874 -1.0735 -1.0735
-1.0147 -1.0147 -0.9278 -0.9278 0.1156 0.1156 0.1218 0.1218
0.6306 0.6306 0.6412 0.6412 2.0596 2.0596 2.0768 2.0768
5.0768 5.0768 5.1193 5.1193 6.9667 6.9667 7.0738 7.0738
7.4527 7.4527 7.6585 7.6585 8.4200 8.4201
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
0.0000 0.0000 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 =-0.5000 0.4348-0.4720 ( 8694 PWs) bands (ev):
-3.1478 -3.1478 -3.1454 -3.1454 -3.1337 -3.1337 -3.1268 -3.1268
-3.1020 -3.1020 -3.1018 -3.1018 -3.0835 -3.0835 -3.0661 -3.0661
-3.0514 -3.0514 -3.0508 -3.0508 -3.0144 -3.0144 -3.0101 -3.0101
-1.4763 -1.4763 -1.4633 -1.4633 -1.3837 -1.3837 -1.3836 -1.3836
-1.3590 -1.3590 -1.3499 -1.3499 -1.3239 -1.3239 -1.3018 -1.3018
-1.2633 -1.2633 -1.2384 -1.2384 -1.2086 -1.2086 -1.1839 -1.1839
-1.1331 -1.1331 -1.1100 -1.1100 -1.0666 -1.0666 -1.0528 -1.0528
-1.0047 -1.0047 -0.9585 -0.9585 0.0821 0.0821 0.0921 0.0921
0.7589 0.7589 0.7668 0.7668 1.9301 1.9301 1.9415 1.9415
5.7181 5.7181 5.7513 5.7513 6.3182 6.3182 6.3266 6.3266
7.4068 7.4068 7.4674 7.4674 8.4370 8.4370
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
0.0000 0.0000 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 4.1066 ev
! total energy = -597.96598242 Ry
Harris-Foulkes estimate = -597.96598242 Ry
estimated scf accuracy < 7.9E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -201.59858465 Ry
hartree contribution = 152.27688310 Ry
xc contribution = -191.29391538 Ry
ewald contribution = -357.35036550 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 7 iterations
Writing output data file Hg.save
init_run : 4.44s CPU 4.57s WALL ( 1 calls)
electrons : 123.00s CPU 124.83s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.97s CPU 4.02s WALL ( 1 calls)
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 109.32s CPU 110.44s WALL ( 8 calls)
sum_band : 12.70s CPU 13.12s WALL ( 8 calls)
v_of_rho : 0.11s CPU 0.12s WALL ( 8 calls)
v_h : 0.00s CPU 0.01s WALL ( 8 calls)
v_xc : 0.11s CPU 0.11s WALL ( 8 calls)
newd : 0.79s CPU 1.09s WALL ( 8 calls)
mix_rho : 0.08s CPU 0.07s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.13s CPU 0.13s WALL ( 561 calls)
cegterg : 107.27s CPU 108.35s WALL ( 264 calls)
Called by sum_band:
sum_band:bec : 1.79s CPU 1.81s WALL ( 264 calls)
addusdens : 0.38s CPU 0.63s WALL ( 8 calls)
Called by *egterg:
h_psi : 69.52s CPU 70.67s WALL ( 1295 calls)
s_psi : 3.29s CPU 3.18s WALL ( 1295 calls)
g_psi : 0.09s CPU 0.08s WALL ( 998 calls)
cdiaghg : 27.78s CPU 27.79s WALL ( 1229 calls)
cegterg:over : 4.47s CPU 4.39s WALL ( 998 calls)
cegterg:upda : 2.45s CPU 2.52s WALL ( 998 calls)
cegterg:last : 1.30s CPU 1.32s WALL ( 330 calls)
cdiaghg:chol : 1.08s CPU 1.06s WALL ( 1229 calls)
cdiaghg:inve : 0.70s CPU 0.75s WALL ( 1229 calls)
cdiaghg:para : 1.59s CPU 1.66s WALL ( 2458 calls)
Called by h_psi:
h_psi:vloc : 62.26s CPU 63.25s WALL ( 1295 calls)
h_psi:vnl : 7.14s CPU 7.28s WALL ( 1295 calls)
add_vuspsi : 3.63s CPU 3.79s WALL ( 1295 calls)
General routines
calbec : 4.55s CPU 4.47s WALL ( 1559 calls)
fft : 0.36s CPU 0.35s WALL ( 242 calls)
ffts : 0.01s CPU 0.02s WALL ( 64 calls)
fftw : 67.21s CPU 68.25s WALL ( 367836 calls)
interpolate : 0.10s CPU 0.10s WALL ( 64 calls)
Parallel routines
fft_scatter : 48.45s CPU 49.20s WALL ( 368142 calls)
PWSCF : 2m15.87s CPU 2m20.06s WALL
This run was terminated on: 23:22:13 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=