Program PWSCF v.5.1.1 starts on 22Nov2015 at 5:57:33
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 48 processors
R & G space division: proc/nbgrp/npool/nimage = 48
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 46 27 7 1632 713 111
Max 47 28 8 1637 732 116
Sum 2249 1307 379 78509 34781 5471
bravais-lattice index = 14
lattice parameter (alat) = 9.8692 a.u.
unit-cell volume = 796.3430 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 9.869218 celldm(2)= 1.000000 celldm(3)= 0.927705
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.450095
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.450095 0.892981 0.000000 )
a(3) = ( 0.000000 0.000000 0.927705 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.504037 -0.000000 )
b(2) = ( 0.000000 1.119845 -0.000000 )
b(3) = ( 0.000000 0.000000 1.077929 )
PseudoPot. # 1 for O read from file:
/home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 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 Si read from file:
/home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: b835890840a210e39275f4497a2439d5
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1141 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for N read from file:
/home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e87e56825df8daeb07642eb4d268bcfd
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1085 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
atomic species valence mass pseudopotential
O 6.00 15.99940 O( 1.00)
Si 4.00 28.08550 Si( 1.00)
N 5.00 14.00670 N( 1.00)
2 Sym. Ops. (no inversion) found ( 1 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.4638525 )
double point group C_2 (2)
there are 4 classes and 2 irreducible representations
the character table:
E -E C2 -C2
G_3 1.00 -1.00 0.00 0.00
G_4 1.00 -1.00 0.00 0.00
imaginary part
E -E C2 -C2
G_3 0.00 0.00 1.00 -1.00
G_4 0.00 0.00 -1.00 1.00
the symmetry operations in each class:
E 1
C2 2
-E -1
-C2 -2
Cartesian axes
number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2155858), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4311716), wk = 0.0160000
k( 4) = ( 0.0000000 0.2239690 -0.0000000), wk = 0.0160000
k( 5) = ( 0.0000000 0.2239690 0.2155858), wk = 0.0320000
k( 6) = ( 0.0000000 0.2239690 0.4311716), wk = 0.0320000
k( 7) = ( 0.0000000 0.4479380 -0.0000000), wk = 0.0160000
k( 8) = ( 0.0000000 0.4479380 0.2155858), wk = 0.0320000
k( 9) = ( 0.0000000 0.4479380 0.4311716), wk = 0.0320000
k( 10) = ( 0.2000000 0.1008073 -0.0000000), wk = 0.0160000
k( 11) = ( 0.2000000 0.1008073 0.2155858), wk = 0.0320000
k( 12) = ( 0.2000000 0.1008073 0.4311716), wk = 0.0320000
k( 13) = ( 0.2000000 0.3247763 -0.0000000), wk = 0.0160000
k( 14) = ( 0.2000000 0.3247763 0.2155858), wk = 0.0320000
k( 15) = ( 0.2000000 0.3247763 0.4311716), wk = 0.0320000
k( 16) = ( 0.2000000 0.5487453 -0.0000000), wk = 0.0160000
k( 17) = ( 0.2000000 0.5487453 0.2155858), wk = 0.0320000
k( 18) = ( 0.2000000 0.5487453 0.4311716), wk = 0.0320000
k( 19) = ( 0.2000000 -0.3471307 0.0000000), wk = 0.0160000
k( 20) = ( 0.2000000 -0.3471307 0.2155858), wk = 0.0320000
k( 21) = ( 0.2000000 -0.3471307 0.4311716), wk = 0.0320000
k( 22) = ( 0.2000000 -0.1231617 -0.0000000), wk = 0.0160000
k( 23) = ( 0.2000000 -0.1231617 0.2155858), wk = 0.0320000
k( 24) = ( 0.2000000 -0.1231617 0.4311716), wk = 0.0320000
k( 25) = ( 0.4000000 0.2016147 -0.0000000), wk = 0.0160000
k( 26) = ( 0.4000000 0.2016147 0.2155858), wk = 0.0320000
k( 27) = ( 0.4000000 0.2016147 0.4311716), wk = 0.0320000
k( 28) = ( 0.4000000 0.4255837 -0.0000000), wk = 0.0160000
k( 29) = ( 0.4000000 0.4255837 0.2155858), wk = 0.0320000
k( 30) = ( 0.4000000 0.4255837 0.4311716), wk = 0.0320000
k( 31) = ( 0.4000000 0.6495527 -0.0000000), wk = 0.0160000
k( 32) = ( 0.4000000 0.6495527 0.2155858), wk = 0.0320000
k( 33) = ( 0.4000000 0.6495527 0.4311716), wk = 0.0320000
k( 34) = ( 0.4000000 -0.2463234 0.0000000), wk = 0.0160000
k( 35) = ( 0.4000000 -0.2463234 0.2155858), wk = 0.0320000
k( 36) = ( 0.4000000 -0.2463234 0.4311716), wk = 0.0320000
k( 37) = ( 0.4000000 -0.0223544 -0.0000000), wk = 0.0160000
k( 38) = ( 0.4000000 -0.0223544 0.2155858), wk = 0.0320000
k( 39) = ( 0.4000000 -0.0223544 0.4311716), wk = 0.0320000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000
k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000
k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000
k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000
k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000
k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000
k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000
k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000
k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000
k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000
k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000
k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000
k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000
k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000
k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000
k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000
k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000
k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000
k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000
k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000
k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000
k( 27) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000
k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000
k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000
k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000
k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000
k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000
k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000
k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000
k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000
k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000
k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000
k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000
k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000
Dense grid: 78509 G-vectors FFT dimensions: ( 60, 60, 54)
Smooth grid: 34781 G-vectors FFT dimensions: ( 45, 45, 40)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.17 Mb ( 194, 58)
NL pseudopotentials 0.33 Mb ( 97, 220)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.01 Mb ( 1637)
G-vector shells 0.01 Mb ( 842)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.69 Mb ( 194, 232)
Each subspace H/S matrix 0.82 Mb ( 232, 232)
Each <psi_i|beta_j> matrix 0.39 Mb ( 220, 2, 58)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Check: negative/imaginary core charge= -0.000004 0.000000
Initial potential from superposition of free atoms
starting charge 47.99776, renormalised to 48.00000
Starting wfc are 80 randomized atomic wfcs
total cpu time spent up to now is 61.2 secs
per-process dynamical memory: 49.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.1
total cpu time spent up to now is 81.2 secs
total energy = -192.94756988 Ry
Harris-Foulkes estimate = -194.05324291 Ry
estimated scf accuracy < 2.81182175 Ry
iteration # 2 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.86E-03, avg # of iterations = 2.0
total cpu time spent up to now is 91.8 secs
total energy = -193.08950000 Ry
Harris-Foulkes estimate = -193.21781590 Ry
estimated scf accuracy < 0.33304116 Ry
iteration # 3 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.94E-04, avg # of iterations = 4.6
total cpu time spent up to now is 109.6 secs
total energy = -193.21822685 Ry
Harris-Foulkes estimate = -193.23757967 Ry
estimated scf accuracy < 0.09180663 Ry
iteration # 4 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.91E-04, avg # of iterations = 1.7
total cpu time spent up to now is 119.2 secs
total energy = -193.20094246 Ry
Harris-Foulkes estimate = -193.22071313 Ry
estimated scf accuracy < 0.04570225 Ry
iteration # 5 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.52E-05, avg # of iterations = 4.5
total cpu time spent up to now is 139.0 secs
total energy = -193.21179453 Ry
Harris-Foulkes estimate = -193.25201565 Ry
estimated scf accuracy < 0.10937035 Ry
iteration # 6 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.52E-05, avg # of iterations = 3.8
total cpu time spent up to now is 152.5 secs
total energy = -193.22015277 Ry
Harris-Foulkes estimate = -193.22270238 Ry
estimated scf accuracy < 0.00891354 Ry
iteration # 7 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.86E-05, avg # of iterations = 2.3
total cpu time spent up to now is 163.6 secs
total energy = -193.22079897 Ry
Harris-Foulkes estimate = -193.22129626 Ry
estimated scf accuracy < 0.00219505 Ry
iteration # 8 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.57E-06, avg # of iterations = 4.2
total cpu time spent up to now is 179.0 secs
total energy = -193.22128433 Ry
Harris-Foulkes estimate = -193.22135382 Ry
estimated scf accuracy < 0.00012784 Ry
iteration # 9 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.66E-07, avg # of iterations = 3.8
total cpu time spent up to now is 194.1 secs
total energy = -193.22133964 Ry
Harris-Foulkes estimate = -193.22134837 Ry
estimated scf accuracy < 0.00003150 Ry
iteration # 10 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.56E-08, avg # of iterations = 1.0
total cpu time spent up to now is 203.1 secs
total energy = -193.22133758 Ry
Harris-Foulkes estimate = -193.22134117 Ry
estimated scf accuracy < 0.00001003 Ry
iteration # 11 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.09E-08, avg # of iterations = 3.0
total cpu time spent up to now is 216.8 secs
total energy = -193.22134246 Ry
Harris-Foulkes estimate = -193.22134244 Ry
estimated scf accuracy < 0.00000069 Ry
iteration # 12 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 1.3
total cpu time spent up to now is 226.0 secs
total energy = -193.22134234 Ry
Harris-Foulkes estimate = -193.22134248 Ry
estimated scf accuracy < 0.00000077 Ry
iteration # 13 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.43E-09, avg # of iterations = 1.0
total cpu time spent up to now is 235.0 secs
total energy = -193.22134223 Ry
Harris-Foulkes estimate = -193.22134236 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 14 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.64E-10, avg # of iterations = 2.3
total cpu time spent up to now is 245.7 secs
total energy = -193.22134227 Ry
Harris-Foulkes estimate = -193.22134228 Ry
estimated scf accuracy < 0.00000005 Ry
iteration # 15 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.85E-11, avg # of iterations = 1.8
total cpu time spent up to now is 255.5 secs
total energy = -193.22134227 Ry
Harris-Foulkes estimate = -193.22134228 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 16 ecut= 47.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.98E-11, avg # of iterations = 3.1
total cpu time spent up to now is 268.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 4323 PWs) bands (ev):
-13.7783 -13.7783 -13.2641 -13.2641 -10.6781 -10.6781 -9.1508 -9.1508
-8.7846 -8.7846 -8.7712 -8.7712 -3.2847 -3.2847 -3.2233 -3.2233
-2.7875 -2.7875 -0.6062 -0.6062 -0.2052 -0.2052 0.0800 0.0800
0.3580 0.3580 1.2335 1.2335 1.5255 1.5255 1.9303 1.9303
2.6881 2.6881 3.4696 3.4696 3.6447 3.6447 3.8289 3.8289
3.8588 3.8588 4.3210 4.3210 4.5334 4.5334 5.2226 5.2226
10.5541 10.5541 11.9298 11.9298 11.9358 11.9358 12.5852 12.5852
13.8998 13.9000
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
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 0.2156 ( 4340 PWs) bands (ev):
-13.7198 -13.7198 -13.3030 -13.3030 -10.5710 -10.5710 -9.0853 -9.0853
-9.0811 -9.0811 -8.7808 -8.7808 -3.5549 -3.5549 -3.4442 -3.4442
-2.1972 -2.1972 -0.6418 -0.6418 -0.1009 -0.1009 -0.0092 -0.0092
0.8607 0.8607 1.2569 1.2569 1.6570 1.6570 1.7316 1.7316
2.6452 2.6452 3.3218 3.3218 3.5271 3.5271 3.7027 3.7027
3.8119 3.8119 4.4332 4.4332 4.5683 4.5683 5.2306 5.2306
11.0540 11.0540 11.9550 11.9550 12.3255 12.3255 12.6971 12.6971
12.7463 12.7463
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
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 0.4312 ( 4340 PWs) bands (ev):
-13.5751 -13.5751 -13.4154 -13.4154 -10.2418 -10.2418 -9.7000 -9.7000
-8.9351 -8.9351 -8.8138 -8.8138 -3.8792 -3.8792 -3.8116 -3.8116
-0.8155 -0.8155 -0.5186 -0.5186 -0.2496 -0.2496 0.1362 0.1362
0.7740 0.7740 0.9175 0.9175 1.7281 1.7281 2.0831 2.0831
2.5184 2.5184 2.6204 2.6204 3.6228 3.6228 3.7334 3.7334
3.9556 3.9556 4.2410 4.2410 5.0073 5.0073 5.2431 5.2431
11.4825 11.4825 11.6613 11.6613 11.9097 11.9097 12.0271 12.0271
12.9135 12.9394
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2240-0.0000 ( 4328 PWs) bands (ev):
-13.7206 -13.7205 -13.2718 -13.2716 -10.6682 -10.6678 -9.6395 -9.6368
-8.7252 -8.7222 -8.5052 -8.4982 -3.4921 -3.4908 -2.8576 -2.8560
-2.4083 -2.4077 -0.7054 -0.6970 -0.2660 -0.2618 -0.0618 -0.0610
0.3857 0.3894 1.4359 1.4464 1.5589 1.5668 1.8541 1.8642
2.6931 2.6996 3.1892 3.1949 3.3830 3.3890 3.6097 3.6208
3.7817 3.7967 4.4377 4.4379 4.5806 4.5815 5.1549 5.1576
11.0864 11.0867 11.8460 11.8504 12.2800 12.2833 12.6588 12.6633
13.3139 13.3152
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2240 0.2156 ( 4337 PWs) bands (ev):
-13.6683 -13.6683 -13.3048 -13.3046 -10.5543 -10.5540 -9.5339 -9.5318
-9.0279 -9.0255 -8.6029 -8.5971 -3.6213 -3.6195 -2.9303 -2.9283
-2.0651 -2.0644 -0.6205 -0.6173 -0.1961 -0.1912 0.1112 0.1131
0.5626 0.5676 1.1115 1.1142 1.6815 1.6826 1.9302 1.9336
2.6608 2.6657 3.0387 3.0417 3.2973 3.3018 3.6688 3.6758
3.7343 3.7416 4.3964 4.3978 4.6811 4.6826 5.1552 5.1567
11.4828 11.4846 11.8976 11.9012 12.2874 12.2893 12.5199 12.5230
12.7422 12.7458
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2240 0.4312 ( 4337 PWs) bands (ev):
-13.5403 -13.5402 -13.4012 -13.4010 -10.2095 -10.2092 -9.6585 -9.6573
-9.2337 -9.2328 -8.8784 -8.8756 -3.6746 -3.6730 -3.3751 -3.3735
-0.9259 -0.9219 -0.5070 -0.5049 -0.1344 -0.1315 0.1751 0.1769
0.5771 0.5786 1.0703 1.0782 1.4657 1.4701 2.0009 2.0024
2.5463 2.5511 2.6853 2.6920 3.4147 3.4196 3.5411 3.5480
3.9379 3.9416 4.2092 4.2109 4.9807 4.9825 5.1563 5.1570
11.5032 11.5058 11.8793 11.8811 12.1022 12.1069 12.2996 12.3035
12.5983 12.6018
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4479-0.0000 ( 4323 PWs) bands (ev):
-13.6082 -13.6081 -13.2988 -13.2987 -10.6056 -10.6049 -10.1499 -10.1485
-8.5917 -8.5860 -8.4500 -8.4426 -3.3240 -3.3229 -2.6710 -2.6693
-1.7011 -1.6990 -1.1446 -1.1364 -0.4264 -0.4224 0.0778 0.0792
0.7032 0.7089 1.1501 1.1603 1.5989 1.6054 1.8546 1.8597
2.6186 2.6196 2.7440 2.7504 3.1686 3.1778 3.3906 3.3970
3.7403 3.7489 4.3723 4.3734 4.6791 4.6803 5.0781 5.0801
12.1017 12.1059 12.2204 12.2269 12.4131 12.4199 12.7584 12.7605
13.2112 13.2145
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4479 0.2156 ( 4338 PWs) bands (ev):
-13.5698 -13.5697 -13.3191 -13.3190 -10.4712 -10.4707 -10.0344 -10.0333
-8.8711 -8.8666 -8.6691 -8.6631 -3.2856 -3.2839 -2.6025 -2.6006
-1.5927 -1.5921 -0.8277 -0.8238 -0.2307 -0.2253 0.1737 0.1776
0.5428 0.5444 0.8309 0.8336 1.5746 1.5757 1.9301 1.9320
2.4069 2.4081 2.8310 2.8350 3.2369 3.2414 3.5145 3.5165
3.6980 3.7010 4.3814 4.3827 4.7253 4.7265 5.0470 5.0487
11.8182 11.8223 11.9817 11.9847 12.2522 12.2535 12.7710 12.7762
13.0623 13.0630
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4479 0.4312 ( 4332 PWs) bands (ev):
-13.4777 -13.4776 -13.3817 -13.3815 -10.0856 -10.0852 -9.7277 -9.7272
-9.4410 -9.4391 -9.1620 -9.1592 -3.0896 -3.0878 -2.7563 -2.7548
-1.1668 -1.1636 -0.7156 -0.7118 0.0769 0.0804 0.2906 0.2930
0.6284 0.6369 0.9444 0.9507 1.3238 1.3291 1.6823 1.6870
2.3957 2.3976 2.6975 2.7014 3.2688 3.2701 3.3295 3.3342
3.9307 3.9330 4.2488 4.2497 4.8510 4.8523 4.9701 4.9710
11.7862 11.7905 11.9881 11.9910 12.3896 12.3908 12.6098 12.6150
12.7855 12.7877
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.1008-0.0000 ( 4328 PWs) bands (ev):
-13.7206 -13.7205 -13.2718 -13.2716 -10.6682 -10.6678 -9.6395 -9.6368
-8.7252 -8.7222 -8.5052 -8.4982 -3.4921 -3.4908 -2.8576 -2.8560
-2.4083 -2.4077 -0.7054 -0.6970 -0.2660 -0.2618 -0.0618 -0.0610
0.3857 0.3894 1.4359 1.4464 1.5589 1.5668 1.8541 1.8642
2.6931 2.6996 3.1892 3.1949 3.3830 3.3890 3.6097 3.6208
3.7817 3.7967 4.4377 4.4379 4.5806 4.5815 5.1549 5.1576
11.0864 11.0867 11.8460 11.8504 12.2800 12.2833 12.6588 12.6634
13.3138 13.3152
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.1008 0.2156 ( 4337 PWs) bands (ev):
-13.6683 -13.6683 -13.3048 -13.3046 -10.5543 -10.5540 -9.5339 -9.5318
-9.0279 -9.0255 -8.6029 -8.5971 -3.6213 -3.6195 -2.9303 -2.9283
-2.0651 -2.0644 -0.6205 -0.6173 -0.1961 -0.1912 0.1112 0.1131
0.5626 0.5676 1.1115 1.1142 1.6815 1.6826 1.9302 1.9336
2.6608 2.6657 3.0387 3.0417 3.2973 3.3018 3.6688 3.6758
3.7343 3.7416 4.3964 4.3978 4.6811 4.6826 5.1552 5.1567
11.4828 11.4846 11.8976 11.9012 12.2874 12.2893 12.5199 12.5230
12.7422 12.7458
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.1008 0.4312 ( 4337 PWs) bands (ev):
-13.5403 -13.5402 -13.4012 -13.4010 -10.2095 -10.2092 -9.6585 -9.6573
-9.2337 -9.2328 -8.8784 -8.8756 -3.6746 -3.6730 -3.3751 -3.3735
-0.9259 -0.9219 -0.5070 -0.5049 -0.1344 -0.1315 0.1751 0.1769
0.5771 0.5786 1.0703 1.0782 1.4657 1.4701 2.0009 2.0024
2.5463 2.5511 2.6853 2.6920 3.4147 3.4196 3.5411 3.5480
3.9379 3.9416 4.2092 4.2109 4.9807 4.9825 5.1563 5.1570
11.5032 11.5058 11.8793 11.8811 12.1022 12.1069 12.2996 12.3035
12.5983 12.6018
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.3248-0.0000 ( 4321 PWs) bands (ev):
-13.6512 -13.6510 -13.2809 -13.2809 -10.3529 -10.3518 -10.3458 -10.3446
-8.6059 -8.5999 -8.4269 -8.4193 -3.5352 -3.5336 -2.3095 -2.3052
-2.0892 -2.0865 -0.9972 -0.9883 -0.6619 -0.6545 0.3215 0.3218
0.8616 0.8730 0.9033 0.9096 1.3769 1.3909 2.2528 2.2656
2.5626 2.5756 2.7394 2.7461 3.0862 3.0976 3.6252 3.6362
3.8479 3.8483 4.2473 4.2488 4.6274 4.6289 5.0893 5.0954
11.8277 11.8305 12.2033 12.2089 12.4479 12.4529 12.8007 12.8028
13.0041 13.0060
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.3248 0.2156 ( 4328 PWs) bands (ev):
-13.6073 -13.6072 -13.3076 -13.3075 -10.2463 -10.2456 -10.1999 -10.1990
-8.8676 -8.8630 -8.6617 -8.6557 -3.5037 -3.5026 -2.2990 -2.2972
-1.9333 -1.9321 -0.6163 -0.6111 -0.4408 -0.4317 0.4203 0.4222
0.4477 0.4506 0.7446 0.7482 1.4115 1.4140 2.3508 2.3556
2.3578 2.3640 2.7646 2.7700 3.1851 3.1922 3.5933 3.5946
3.9119 3.9120 4.3850 4.3868 4.5315 4.5328 5.0880 5.0929
11.8170 11.8178 11.9328 11.9379 12.0305 12.0329 12.7893 12.7913
13.0633 13.0661
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.3248 0.4312 ( 4337 PWs) bands (ev):
-13.5007 -13.5006 -13.3860 -13.3860 -9.9251 -9.9247 -9.7891 -9.7886
-9.4172 -9.4150 -9.2104 -9.2075 -3.2605 -3.2602 -2.7854 -2.7848
-1.1611 -1.1578 -0.3819 -0.3793 -0.0961 -0.0953 0.2635 0.2641
0.2756 0.2866 1.0435 1.0509 1.3234 1.3316 2.1285 2.1318
2.2342 2.2416 2.5159 2.5243 3.3405 3.3455 3.4949 3.5019
4.0536 4.0538 4.2909 4.2914 4.6987 4.6998 4.9889 4.9906
11.7549 11.7622 11.7701 11.7707 12.2821 12.2854 12.6316 12.6381
12.6774 12.6842
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.5487-0.0000 ( 4336 PWs) bands (ev):
-13.5572 -13.5571 -13.2959 -13.2959 -10.8665 -10.8659 -9.9788 -9.9769
-8.5703 -8.5647 -8.4928 -8.4854 -3.4172 -3.4159 -2.1295 -2.1282
-1.5026 -1.4989 -1.2296 -1.2268 -0.8789 -0.8746 0.0527 0.0580
0.6905 0.6922 1.1259 1.1378 1.5539 1.5637 2.2181 2.2291
2.3582 2.3653 2.7016 2.7109 3.0643 3.0698 3.4275 3.4390
3.7654 3.7685 4.2873 4.2880 4.7435 4.7445 4.9649 4.9685
12.2197 12.2290 12.2949 12.3009 12.5664 12.5714 12.7508 12.7528
13.4655 13.4675
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.5487 0.2156 ( 4323 PWs) bands (ev):
-13.5249 -13.5248 -13.3132 -13.3131 -10.7093 -10.7090 -9.8782 -9.8768
-8.8910 -8.8864 -8.6892 -8.6832 -3.1998 -3.1989 -2.2324 -2.2295
-1.5710 -1.5677 -0.8470 -0.8442 -0.4374 -0.4320 -0.3031 -0.2998
0.7686 0.7728 1.2094 1.2129 1.2845 1.2886 2.0701 2.0714
2.3700 2.3721 2.7289 2.7306 3.2280 3.2344 3.3971 3.4048
3.8554 3.8567 4.3192 4.3204 4.6919 4.6937 4.9155 4.9196
11.7675 11.7739 12.0054 12.0071 12.3145 12.3168 12.8531 12.8551
13.2244 13.2256
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000 0.5487 0.4312 ( 4341 PWs) bands (ev):
-13.4474 -13.4473 -13.3663 -13.3662 -10.2585 -10.2579 -9.6456 -9.6444
-9.5155 -9.5143 -9.1292 -9.1264 -2.7683 -2.7675 -2.3800 -2.3787
-1.5593 -1.5580 -1.1261 -1.1252 0.0710 0.0734 0.4850 0.4937
0.7379 0.7422 1.0089 1.0102 1.2609 1.2678 1.8654 1.8722
2.1967 2.2024 2.5750 2.5793 3.3039 3.3059 3.4119 3.4151
4.0612 4.0625 4.3098 4.3117 4.5922 4.5935 4.7508 4.7539
11.8358 11.8371 12.0489 12.0547 12.3138 12.3166 12.6479 12.6504
12.8523 12.8582
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000-0.3471 0.0000 ( 4324 PWs) bands (ev):
-13.5846 -13.5845 -13.2839 -13.2836 -11.0475 -11.0471 -9.5119 -9.5087
-8.7276 -8.7249 -8.5267 -8.5199 -3.4469 -3.4453 -2.4546 -2.4515
-1.7832 -1.7800 -0.9334 -0.9241 -0.4355 -0.4307 -0.4078 -0.4070
0.5054 0.5063 1.0619 1.0723 1.9029 1.9123 2.2303 2.2406
2.5193 2.5222 2.7394 2.7494 3.1066 3.1144 3.4685 3.4837
3.6282 3.6431 4.5245 4.5270 4.6700 4.6726 5.0927 5.0948
11.6493 11.6538 11.9824 11.9839 12.4284 12.4350 12.7368 12.7378
13.4361 13.4384
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000-0.3471 0.2156 ( 4326 PWs) bands (ev):
-13.5476 -13.5475 -13.3043 -13.3041 -10.9000 -10.8999 -9.4360 -9.4335
-9.0650 -9.0625 -8.6253 -8.6195 -3.2546 -3.2524 -2.5848 -2.5819
-1.8234 -1.8209 -0.9197 -0.9157 -0.4755 -0.4714 0.1205 0.1268
0.5621 0.5643 1.2943 1.2998 1.6196 1.6224 2.1374 2.1407
2.4384 2.4405 2.8154 2.8221 3.1039 3.1099 3.4894 3.4909
3.6446 3.6478 4.4000 4.4023 4.7592 4.7611 5.0200 5.0207
11.7177 11.7225 12.0983 12.1037 12.3266 12.3290 12.6076 12.6102
12.9813 12.9850
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000-0.3471 0.4312 ( 4336 PWs) bands (ev):
-13.4591 -13.4589 -13.3661 -13.3659 -10.4678 -10.4675 -9.8088 -9.8075
-9.1745 -9.1734 -8.8763 -8.8735 -3.1338 -3.1312 -2.8602 -2.8576
-1.4260 -1.4232 -1.0825 -1.0803 -0.0151 -0.0115 0.7070 0.7092
0.9344 0.9388 1.0414 1.0424 1.3655 1.3707 1.5960 1.6004
2.5483 2.5505 2.8233 2.8262 3.2683 3.2704 3.3110 3.3118
3.8544 3.8575 4.1550 4.1562 4.8637 4.8658 4.9287 4.9306
11.5990 11.6011 11.8680 11.8688 12.4156 12.4197 12.6293 12.6349
12.7916 12.7942
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000-0.1232-0.0000 ( 4322 PWs) bands (ev):
-13.6872 -13.6871 -13.2682 -13.2679 -10.9310 -10.9307 -9.1106 -9.1097
-8.8443 -8.8417 -8.7029 -8.6987 -3.4575 -3.4557 -2.7909 -2.7881
-2.3919 -2.3894 -0.7639 -0.7600 -0.1920 -0.1905 0.0738 0.0750
0.1132 0.1139 0.9988 0.9998 1.7794 1.7795 2.1989 2.2005
2.6838 2.6854 3.0474 3.0495 3.3620 3.3625 3.6970 3.6981
3.7163 3.7166 4.4472 4.4479 4.6122 4.6134 5.2102 5.2103
11.1480 11.1483 11.4698 11.4761 12.4925 12.4958 12.5811 12.5831
13.4866 13.4911
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000-0.1232 0.2156 ( 4319 PWs) bands (ev):
-13.6377 -13.6376 -13.2987 -13.2984 -10.8023 -10.8021 -9.1334 -9.1332
-9.0562 -9.0555 -8.7564 -8.7548 -3.4404 -3.4385 -3.0410 -3.0387
-2.1151 -2.1130 -0.8206 -0.8182 -0.2377 -0.2352 0.1962 0.1963
0.5807 0.5813 1.3880 1.3896 1.5312 1.5315 2.0182 2.0197
2.7312 2.7335 2.9548 2.9551 3.3336 3.3360 3.6120 3.6139
3.6634 3.6636 4.2816 4.2818 4.7923 4.7923 5.1591 5.1592
11.5696 11.5700 11.6818 11.6879 12.5468 12.5479 12.6827 12.6854
12.8283 12.8304
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2000-0.1232 0.4312 ( 4343 PWs) bands (ev):
-13.5174 -13.5172 -13.3878 -13.3875 -10.4166 -10.4165 -9.8057 -9.8053
-8.9287 -8.9281 -8.8124 -8.8118 -3.5941 -3.5926 -3.4583 -3.4567
-1.1181 -1.1153 -0.8177 -0.8175 -0.1377 -0.1342 0.4211 0.4215
1.0214 1.0217 1.1020 1.1021 1.3923 1.3934 1.7339 1.7345
2.7856 2.7886 2.7937 2.7953 3.4432 3.4447 3.5632 3.5641
3.7575 3.7578 4.0379 4.0386 5.0292 5.0293 5.1363 5.1367
11.5228 11.5249 11.5770 11.5784 12.3539 12.3588 12.3944 12.4032
12.8400 12.8404
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.2016-0.0000 ( 4323 PWs) bands (ev):
-13.6082 -13.6081 -13.2988 -13.2987 -10.6056 -10.6049 -10.1499 -10.1485
-8.5917 -8.5860 -8.4500 -8.4426 -3.3240 -3.3229 -2.6710 -2.6693
-1.7011 -1.6990 -1.1446 -1.1364 -0.4264 -0.4224 0.0778 0.0792
0.7032 0.7089 1.1501 1.1603 1.5989 1.6054 1.8546 1.8597
2.6186 2.6196 2.7440 2.7504 3.1686 3.1778 3.3906 3.3970
3.7403 3.7489 4.3723 4.3734 4.6791 4.6803 5.0781 5.0801
12.1017 12.1059 12.2204 12.2269 12.4131 12.4199 12.7584 12.7605
13.2112 13.2145
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.2016 0.2156 ( 4338 PWs) bands (ev):
-13.5698 -13.5697 -13.3191 -13.3190 -10.4712 -10.4707 -10.0344 -10.0333
-8.8711 -8.8666 -8.6691 -8.6631 -3.2856 -3.2839 -2.6025 -2.6005
-1.5927 -1.5921 -0.8277 -0.8238 -0.2307 -0.2253 0.1737 0.1776
0.5428 0.5444 0.8309 0.8336 1.5746 1.5757 1.9301 1.9320
2.4069 2.4081 2.8310 2.8350 3.2369 3.2414 3.5145 3.5165
3.6980 3.7010 4.3814 4.3827 4.7253 4.7265 5.0470 5.0487
11.8182 11.8223 11.9817 11.9847 12.2522 12.2535 12.7710 12.7762
13.0623 13.0630
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.2016 0.4312 ( 4332 PWs) bands (ev):
-13.4777 -13.4776 -13.3817 -13.3815 -10.0856 -10.0852 -9.7277 -9.7272
-9.4410 -9.4391 -9.1620 -9.1592 -3.0896 -3.0878 -2.7563 -2.7548
-1.1668 -1.1636 -0.7156 -0.7118 0.0769 0.0804 0.2906 0.2930
0.6284 0.6369 0.9444 0.9507 1.3238 1.3291 1.6823 1.6870
2.3957 2.3976 2.6975 2.7014 3.2688 3.2701 3.3295 3.3342
3.9307 3.9330 4.2488 4.2497 4.8510 4.8523 4.9701 4.9710
11.7862 11.7905 11.9881 11.9910 12.3896 12.3908 12.6098 12.6150
12.7855 12.7877
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.4256-0.0000 ( 4336 PWs) bands (ev):
-13.5572 -13.5571 -13.2959 -13.2959 -10.8665 -10.8659 -9.9788 -9.9769
-8.5703 -8.5647 -8.4928 -8.4854 -3.4172 -3.4159 -2.1295 -2.1282
-1.5026 -1.4989 -1.2296 -1.2268 -0.8789 -0.8746 0.0527 0.0580
0.6905 0.6922 1.1259 1.1378 1.5539 1.5637 2.2181 2.2291
2.3582 2.3653 2.7016 2.7109 3.0643 3.0698 3.4275 3.4390
3.7654 3.7685 4.2873 4.2880 4.7435 4.7445 4.9649 4.9685
12.2197 12.2290 12.2949 12.3009 12.5664 12.5714 12.7508 12.7528
13.4654 13.4675
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.4256 0.2156 ( 4323 PWs) bands (ev):
-13.5249 -13.5248 -13.3132 -13.3131 -10.7093 -10.7090 -9.8782 -9.8768
-8.8910 -8.8864 -8.6892 -8.6832 -3.1998 -3.1989 -2.2324 -2.2295
-1.5710 -1.5677 -0.8470 -0.8442 -0.4374 -0.4320 -0.3031 -0.2998
0.7686 0.7728 1.2094 1.2129 1.2845 1.2886 2.0701 2.0714
2.3700 2.3721 2.7289 2.7306 3.2280 3.2344 3.3971 3.4048
3.8554 3.8567 4.3192 4.3204 4.6919 4.6937 4.9155 4.9196
11.7675 11.7739 12.0054 12.0071 12.3145 12.3168 12.8531 12.8551
13.2244 13.2256
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.4256 0.4312 ( 4341 PWs) bands (ev):
-13.4474 -13.4473 -13.3663 -13.3662 -10.2585 -10.2579 -9.6456 -9.6444
-9.5155 -9.5143 -9.1292 -9.1264 -2.7683 -2.7675 -2.3800 -2.3787
-1.5593 -1.5580 -1.1261 -1.1252 0.0710 0.0734 0.4850 0.4937
0.7379 0.7422 1.0089 1.0102 1.2609 1.2678 1.8654 1.8722
2.1967 2.2024 2.5750 2.5793 3.3039 3.3059 3.4119 3.4151
4.0612 4.0625 4.3098 4.3117 4.5922 4.5935 4.7508 4.7539
11.8358 11.8371 12.0489 12.0547 12.3138 12.3166 12.6479 12.6504
12.8523 12.8582
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.6496-0.0000 ( 4310 PWs) bands (ev):
-13.4919 -13.4919 -13.2835 -13.2835 -11.2737 -11.2735 -9.4451 -9.4418
-8.7268 -8.7237 -8.5511 -8.5438 -3.4838 -3.4830 -1.7042 -1.7009
-1.3845 -1.3841 -1.0254 -1.0150 -0.9251 -0.9216 -0.7770 -0.7746
0.5997 0.6108 0.9319 0.9343 2.1097 2.1122 2.3331 2.3453
2.3848 2.3928 2.8274 2.8324 2.8371 2.8514 3.3079 3.3196
3.4656 3.4719 4.6239 4.6286 4.6561 4.6591 5.0448 5.0484
12.0021 12.0027 12.1567 12.1582 12.4746 12.4815 12.9962 13.0029
13.3233 13.3236
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.6496 0.2156 ( 4342 PWs) bands (ev):
-13.4670 -13.4669 -13.2980 -13.2980 -11.1044 -11.1044 -9.3698 -9.3672
-9.1071 -9.1047 -8.6442 -8.6383 -3.0651 -3.0650 -2.1552 -2.1518
-1.4708 -1.4705 -1.3557 -1.3553 -0.6754 -0.6727 -0.1697 -0.1616
0.8673 0.8728 1.0378 1.0409 2.0252 2.0279 2.0611 2.0632
2.4711 2.4745 2.6275 2.6308 2.9954 2.9994 3.2377 3.2423
3.6552 3.6579 4.5884 4.5923 4.6139 4.6165 4.9091 4.9118
11.9229 11.9269 11.9937 11.9948 12.4528 12.4607 12.6001 12.6006
13.5505 13.5515
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000 0.6496 0.4312 ( 4355 PWs) bands (ev):
-13.4064 -13.4063 -13.3417 -13.3417 -10.6167 -10.6163 -9.8851 -9.8839
-9.1609 -9.1604 -8.8828 -8.8801 -2.3411 -2.3399 -2.3154 -2.3147
-2.0227 -2.0222 -1.7670 -1.7670 0.1199 0.1208 0.6578 0.6636
0.9435 0.9442 1.1198 1.1233 1.4948 1.4991 2.0069 2.0154
2.2133 2.2166 2.5180 2.5197 3.2542 3.2550 3.3013 3.3015
3.9432 3.9461 4.3456 4.3479 4.5730 4.5746 4.6748 4.6749
11.6761 11.6779 12.0531 12.0536 12.2191 12.2238 12.6247 12.6320
12.9400 12.9432
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000-0.2463 0.0000 ( 4310 PWs) bands (ev):
-13.5111 -13.5110 -13.2747 -13.2745 -11.3292 -11.3291 -9.0732 -9.0728
-8.8163 -8.8135 -8.7174 -8.7136 -3.5188 -3.5178 -1.8299 -1.8259
-1.7856 -1.7797 -1.0472 -1.0402 -0.6940 -0.6879 -0.3772 -0.3752
0.3907 0.3915 0.7855 0.7860 2.2512 2.2516 2.3515 2.3536
2.5999 2.6019 2.6643 2.6682 2.8964 2.8999 3.2885 3.2897
3.5124 3.5134 4.5039 4.5042 4.8042 4.8048 5.1961 5.1962
11.7214 11.7275 12.2065 12.2071 12.2998 12.3028 12.7731 12.7738
13.4316 13.4337
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000-0.2463 0.2156 ( 4343 PWs) bands (ev):
-13.4827 -13.4826 -13.2914 -13.2913 -11.1648 -11.1648 -9.1814 -9.1813
-9.0320 -9.0316 -8.7562 -8.7554 -3.1230 -3.1219 -2.1301 -2.1265
-2.1213 -2.1190 -1.1991 -1.1956 -0.5541 -0.5513 0.2122 0.2128
0.7263 0.7280 0.9500 0.9526 2.1598 2.1610 2.2904 2.2904
2.4358 2.4382 2.6456 2.6488 2.8510 2.8536 3.2574 3.2586
3.5973 3.5980 4.4255 4.4257 4.8184 4.8186 5.0403 5.0403
11.8137 11.8205 12.3209 12.3210 12.3416 12.3471 12.8163 12.8187
13.0653 13.0664
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000-0.2463 0.4312 ( 4341 PWs) bands (ev):
-13.4142 -13.4141 -13.3411 -13.3410 -10.6869 -10.6868 -9.9613 -9.9611
-8.9308 -8.9305 -8.8244 -8.8241 -2.8573 -2.8560 -2.6516 -2.6499
-1.8587 -1.8579 -1.4252 -1.4243 0.0831 0.0852 0.8531 0.8538
0.9215 0.9235 1.1443 1.1469 1.5386 1.5399 1.7558 1.7562
2.5839 2.5852 2.6784 2.6808 3.1564 3.1574 3.2396 3.2403
3.7933 3.7938 4.1474 4.1483 4.8188 4.8191 4.8549 4.8553
11.6547 11.6548 11.6929 11.6945 12.5187 12.5223 12.5991 12.6030
13.1339 13.1341
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000-0.0224-0.0000 ( 4324 PWs) bands (ev):
-13.5846 -13.5845 -13.2839 -13.2836 -11.0475 -11.0471 -9.5119 -9.5087
-8.7276 -8.7249 -8.5267 -8.5199 -3.4469 -3.4453 -2.4546 -2.4515
-1.7832 -1.7800 -0.9334 -0.9241 -0.4355 -0.4307 -0.4078 -0.4070
0.5054 0.5063 1.0619 1.0723 1.9029 1.9123 2.2303 2.2406
2.5193 2.5222 2.7394 2.7494 3.1066 3.1144 3.4685 3.4837
3.6282 3.6431 4.5245 4.5270 4.6700 4.6726 5.0927 5.0948
11.6493 11.6538 11.9824 11.9839 12.4284 12.4350 12.7368 12.7378
13.4361 13.4384
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000-0.0224 0.2156 ( 4326 PWs) bands (ev):
-13.5476 -13.5475 -13.3043 -13.3041 -10.9000 -10.8999 -9.4360 -9.4335
-9.0650 -9.0625 -8.6253 -8.6195 -3.2546 -3.2524 -2.5848 -2.5819
-1.8234 -1.8209 -0.9197 -0.9157 -0.4755 -0.4714 0.1205 0.1268
0.5621 0.5643 1.2943 1.2998 1.6196 1.6224 2.1374 2.1407
2.4384 2.4405 2.8154 2.8221 3.1039 3.1099 3.4894 3.4909
3.6446 3.6478 4.4000 4.4023 4.7592 4.7611 5.0200 5.0207
11.7177 11.7225 12.0983 12.1037 12.3266 12.3290 12.6076 12.6102
12.9813 12.9850
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4000-0.0224 0.4312 ( 4336 PWs) bands (ev):
-13.4591 -13.4589 -13.3661 -13.3659 -10.4678 -10.4675 -9.8088 -9.8075
-9.1745 -9.1734 -8.8763 -8.8735 -3.1338 -3.1312 -2.8602 -2.8576
-1.4260 -1.4232 -1.0825 -1.0803 -0.0151 -0.0115 0.7070 0.7092
0.9344 0.9388 1.0414 1.0424 1.3655 1.3707 1.5960 1.6004
2.5483 2.5505 2.8233 2.8262 3.2683 3.2704 3.3110 3.3118
3.8544 3.8575 4.1550 4.1562 4.8637 4.8658 4.9287 4.9306
11.5990 11.6011 11.8680 11.8688 12.4156 12.4197 12.6293 12.6349
12.7917 12.7942
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 6.9940 ev
! total energy = -193.22134227 Ry
Harris-Foulkes estimate = -193.22134227 Ry
estimated scf accuracy < 1.2E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -58.60186354 Ry
hartree contribution = 56.83861056 Ry
xc contribution = -63.97644219 Ry
ewald contribution = -127.48164710 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 16 iterations
Writing output data file Si2N2O.save
init_run : 9.10s CPU 21.48s WALL ( 1 calls)
electrons : 204.28s CPU 207.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 4.22s CPU 6.23s WALL ( 1 calls)
potinit : 0.37s CPU 1.61s WALL ( 1 calls)
Called by electrons:
c_bands : 173.35s CPU 174.81s WALL ( 16 calls)
sum_band : 25.06s CPU 25.53s WALL ( 16 calls)
v_of_rho : 0.30s CPU 1.25s WALL ( 17 calls)
v_h : 0.02s CPU 0.02s WALL ( 17 calls)
v_xc : 0.27s CPU 0.81s WALL ( 17 calls)
newd : 5.30s CPU 5.48s WALL ( 17 calls)
mix_rho : 0.37s CPU 1.19s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.36s CPU 0.60s WALL ( 1287 calls)
cegterg : 165.60s CPU 166.89s WALL ( 624 calls)
Called by sum_band:
sum_band:bec : 3.59s CPU 3.75s WALL ( 624 calls)
addusdens : 1.58s CPU 1.58s WALL ( 16 calls)
Called by *egterg:
h_psi : 84.87s CPU 87.67s WALL ( 2398 calls)
s_psi : 13.82s CPU 13.95s WALL ( 2398 calls)
g_psi : 0.16s CPU 0.17s WALL ( 1735 calls)
cdiaghg : 41.99s CPU 41.53s WALL ( 2359 calls)
cegterg:over : 12.23s CPU 11.77s WALL ( 1735 calls)
cegterg:upda : 2.15s CPU 2.79s WALL ( 1735 calls)
cegterg:last : 1.11s CPU 1.34s WALL ( 624 calls)
Called by h_psi:
h_psi:vloc : 57.70s CPU 59.57s WALL ( 2398 calls)
h_psi:vnl : 27.06s CPU 27.86s WALL ( 2398 calls)
add_vuspsi : 10.43s CPU 11.15s WALL ( 2398 calls)
General routines
calbec : 22.81s CPU 22.80s WALL ( 3022 calls)
fft : 0.55s CPU 1.60s WALL ( 511 calls)
ffts : 0.06s CPU 0.06s WALL ( 132 calls)
fftw : 64.49s CPU 66.42s WALL ( 452304 calls)
interpolate : 0.15s CPU 0.17s WALL ( 132 calls)
Parallel routines
fft_scatter : 40.98s CPU 41.16s WALL ( 452947 calls)
PWSCF : 3m48.70s CPU 4m36.05s WALL
This run was terminated on: 6: 2: 9 22Nov2015
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=