Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 6:25
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized
file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 36 15 4 1122 315 52
Max 37 16 5 1125 332 57
Sum 1305 561 177 40447 11599 2001
bravais-lattice index = 14
lattice parameter (alat) = 5.4695 a.u.
unit-cell volume = 188.9348 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 30.00
number of Kohn-Sham states= 38
kinetic-energy cutoff = 59.0000 Ry
charge density cutoff = 545.0000 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)= 5.469490 celldm(2)= 1.000000 celldm(3)= 1.154706
celldm(4)= 0.000000 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 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.154706 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.000000 -0.000000 )
b(3) = ( 0.000000 0.000000 0.866021 )
PseudoPot. # 1 for Pd read from file:
/users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236
Pseudo is Ultrasoft + core correction, Zval = 18.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1235 points, 10 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 2
l(8) = 2
l(9) = 2
l(10) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Zn read from file:
/users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 8d14e5a70806ad8c3d477ea097862760
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 1201 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
Pd 18.00 106.42000 Pd( 1.00)
Zn 12.00 65.40900 Zn( 1.00)
16 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
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 = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432
k( 2) = ( 0.0000000 0.0000000 0.1082527), wk = 0.0030864
k( 3) = ( 0.0000000 0.0000000 0.2165053), wk = 0.0030864
k( 4) = ( 0.0000000 0.0000000 0.3247580), wk = 0.0030864
k( 5) = ( 0.0000000 0.0000000 -0.4330106), wk = 0.0015432
k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0061728
k( 7) = ( 0.0000000 0.1111111 0.1082527), wk = 0.0123457
k( 8) = ( 0.0000000 0.1111111 0.2165053), wk = 0.0123457
k( 9) = ( 0.0000000 0.1111111 0.3247580), wk = 0.0123457
k( 10) = ( 0.0000000 0.1111111 -0.4330106), wk = 0.0061728
k( 11) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0061728
k( 12) = ( 0.0000000 0.2222222 0.1082527), wk = 0.0123457
k( 13) = ( 0.0000000 0.2222222 0.2165053), wk = 0.0123457
k( 14) = ( 0.0000000 0.2222222 0.3247580), wk = 0.0123457
k( 15) = ( 0.0000000 0.2222222 -0.4330106), wk = 0.0061728
k( 16) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0061728
k( 17) = ( 0.0000000 0.3333333 0.1082527), wk = 0.0123457
k( 18) = ( 0.0000000 0.3333333 0.2165053), wk = 0.0123457
k( 19) = ( 0.0000000 0.3333333 0.3247580), wk = 0.0123457
k( 20) = ( 0.0000000 0.3333333 -0.4330106), wk = 0.0061728
k( 21) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0061728
k( 22) = ( 0.0000000 0.4444444 0.1082527), wk = 0.0123457
k( 23) = ( 0.0000000 0.4444444 0.2165053), wk = 0.0123457
k( 24) = ( 0.0000000 0.4444444 0.3247580), wk = 0.0123457
k( 25) = ( 0.0000000 0.4444444 -0.4330106), wk = 0.0061728
k( 26) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0061728
k( 27) = ( 0.1111111 0.1111111 0.1082527), wk = 0.0123457
k( 28) = ( 0.1111111 0.1111111 0.2165053), wk = 0.0123457
k( 29) = ( 0.1111111 0.1111111 0.3247580), wk = 0.0123457
k( 30) = ( 0.1111111 0.1111111 -0.4330106), wk = 0.0061728
k( 31) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0123457
k( 32) = ( 0.1111111 0.2222222 0.1082527), wk = 0.0246914
k( 33) = ( 0.1111111 0.2222222 0.2165053), wk = 0.0246914
k( 34) = ( 0.1111111 0.2222222 0.3247580), wk = 0.0246914
k( 35) = ( 0.1111111 0.2222222 -0.4330106), wk = 0.0123457
k( 36) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0123457
k( 37) = ( 0.1111111 0.3333333 0.1082527), wk = 0.0246914
k( 38) = ( 0.1111111 0.3333333 0.2165053), wk = 0.0246914
k( 39) = ( 0.1111111 0.3333333 0.3247580), wk = 0.0246914
k( 40) = ( 0.1111111 0.3333333 -0.4330106), wk = 0.0123457
k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0123457
k( 42) = ( 0.1111111 0.4444444 0.1082527), wk = 0.0246914
k( 43) = ( 0.1111111 0.4444444 0.2165053), wk = 0.0246914
k( 44) = ( 0.1111111 0.4444444 0.3247580), wk = 0.0246914
k( 45) = ( 0.1111111 0.4444444 -0.4330106), wk = 0.0123457
k( 46) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0061728
k( 47) = ( 0.2222222 0.2222222 0.1082527), wk = 0.0123457
k( 48) = ( 0.2222222 0.2222222 0.2165053), wk = 0.0123457
k( 49) = ( 0.2222222 0.2222222 0.3247580), wk = 0.0123457
k( 50) = ( 0.2222222 0.2222222 -0.4330106), wk = 0.0061728
k( 51) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0123457
k( 52) = ( 0.2222222 0.3333333 0.1082527), wk = 0.0246914
k( 53) = ( 0.2222222 0.3333333 0.2165053), wk = 0.0246914
k( 54) = ( 0.2222222 0.3333333 0.3247580), wk = 0.0246914
k( 55) = ( 0.2222222 0.3333333 -0.4330106), wk = 0.0123457
k( 56) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0123457
k( 57) = ( 0.2222222 0.4444444 0.1082527), wk = 0.0246914
k( 58) = ( 0.2222222 0.4444444 0.2165053), wk = 0.0246914
k( 59) = ( 0.2222222 0.4444444 0.3247580), wk = 0.0246914
k( 60) = ( 0.2222222 0.4444444 -0.4330106), wk = 0.0123457
k( 61) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728
k( 62) = ( 0.3333333 0.3333333 0.1082527), wk = 0.0123457
k( 63) = ( 0.3333333 0.3333333 0.2165053), wk = 0.0123457
k( 64) = ( 0.3333333 0.3333333 0.3247580), wk = 0.0123457
k( 65) = ( 0.3333333 0.3333333 -0.4330106), wk = 0.0061728
k( 66) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0123457
k( 67) = ( 0.3333333 0.4444444 0.1082527), wk = 0.0246914
k( 68) = ( 0.3333333 0.4444444 0.2165053), wk = 0.0246914
k( 69) = ( 0.3333333 0.4444444 0.3247580), wk = 0.0246914
k( 70) = ( 0.3333333 0.4444444 -0.4330106), wk = 0.0123457
k( 71) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0061728
k( 72) = ( 0.4444444 0.4444444 0.1082527), wk = 0.0123457
k( 73) = ( 0.4444444 0.4444444 0.2165053), wk = 0.0123457
k( 74) = ( 0.4444444 0.4444444 0.3247580), wk = 0.0123457
k( 75) = ( 0.4444444 0.4444444 -0.4330106), wk = 0.0061728
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0015432
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0030864
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0030864
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0030864
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0015432
k( 6) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0061728
k( 7) = ( 0.0000000 0.1111111 0.1250000), wk = 0.0123457
k( 8) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0123457
k( 9) = ( 0.0000000 0.1111111 0.3750000), wk = 0.0123457
k( 10) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0061728
k( 11) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0061728
k( 12) = ( 0.0000000 0.2222222 0.1250000), wk = 0.0123457
k( 13) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0123457
k( 14) = ( 0.0000000 0.2222222 0.3750000), wk = 0.0123457
k( 15) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0061728
k( 16) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0061728
k( 17) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0123457
k( 18) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0123457
k( 19) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0123457
k( 20) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0061728
k( 21) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0061728
k( 22) = ( 0.0000000 0.4444444 0.1250000), wk = 0.0123457
k( 23) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0123457
k( 24) = ( 0.0000000 0.4444444 0.3750000), wk = 0.0123457
k( 25) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0061728
k( 26) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0061728
k( 27) = ( 0.1111111 0.1111111 0.1250000), wk = 0.0123457
k( 28) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0123457
k( 29) = ( 0.1111111 0.1111111 0.3750000), wk = 0.0123457
k( 30) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0061728
k( 31) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0123457
k( 32) = ( 0.1111111 0.2222222 0.1250000), wk = 0.0246914
k( 33) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0246914
k( 34) = ( 0.1111111 0.2222222 0.3750000), wk = 0.0246914
k( 35) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0123457
k( 36) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0123457
k( 37) = ( 0.1111111 0.3333333 0.1250000), wk = 0.0246914
k( 38) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0246914
k( 39) = ( 0.1111111 0.3333333 0.3750000), wk = 0.0246914
k( 40) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0123457
k( 41) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0123457
k( 42) = ( 0.1111111 0.4444444 0.1250000), wk = 0.0246914
k( 43) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0246914
k( 44) = ( 0.1111111 0.4444444 0.3750000), wk = 0.0246914
k( 45) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0123457
k( 46) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0061728
k( 47) = ( 0.2222222 0.2222222 0.1250000), wk = 0.0123457
k( 48) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0123457
k( 49) = ( 0.2222222 0.2222222 0.3750000), wk = 0.0123457
k( 50) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0061728
k( 51) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0123457
k( 52) = ( 0.2222222 0.3333333 0.1250000), wk = 0.0246914
k( 53) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0246914
k( 54) = ( 0.2222222 0.3333333 0.3750000), wk = 0.0246914
k( 55) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0123457
k( 56) = ( 0.2222222 0.4444444 -0.0000000), wk = 0.0123457
k( 57) = ( 0.2222222 0.4444444 0.1250000), wk = 0.0246914
k( 58) = ( 0.2222222 0.4444444 0.2500000), wk = 0.0246914
k( 59) = ( 0.2222222 0.4444444 0.3750000), wk = 0.0246914
k( 60) = ( 0.2222222 0.4444444 -0.5000000), wk = 0.0123457
k( 61) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0061728
k( 62) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0123457
k( 63) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457
k( 64) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0123457
k( 65) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728
k( 66) = ( 0.3333333 0.4444444 -0.0000000), wk = 0.0123457
k( 67) = ( 0.3333333 0.4444444 0.1250000), wk = 0.0246914
k( 68) = ( 0.3333333 0.4444444 0.2500000), wk = 0.0246914
k( 69) = ( 0.3333333 0.4444444 0.3750000), wk = 0.0246914
k( 70) = ( 0.3333333 0.4444444 -0.5000000), wk = 0.0123457
k( 71) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0061728
k( 72) = ( 0.4444444 0.4444444 0.1250000), wk = 0.0123457
k( 73) = ( 0.4444444 0.4444444 0.2500000), wk = 0.0123457
k( 74) = ( 0.4444444 0.4444444 0.3750000), wk = 0.0123457
k( 75) = ( 0.4444444 0.4444444 -0.5000000), wk = 0.0061728
Dense grid: 40447 G-vectors FFT dimensions: ( 45, 45, 48)
Smooth grid: 11599 G-vectors FFT dimensions: ( 27, 27, 32)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.05 Mb ( 78, 38)
NL pseudopotentials 0.04 Mb ( 39, 68)
Each V/rho on FFT grid 0.06 Mb ( 4050)
Each G-vector array 0.01 Mb ( 1125)
G-vector shells 0.00 Mb ( 532)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.18 Mb ( 78, 152)
Each subspace H/S matrix 0.02 Mb ( 38, 38)
Each <psi_i|beta_j> matrix 0.08 Mb ( 68, 2, 38)
Arrays for rho mixing 0.49 Mb ( 4050, 8)
Initial potential from superposition of free atoms
starting charge 29.99620, renormalised to 30.00000
Starting wfc are 38 randomized atomic wfcs
total cpu time spent up to now is 3.1 secs
per-process dynamical memory: 30.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.77E-04, avg # of iterations = 1.1
total cpu time spent up to now is 7.9 secs
total energy = -407.81237268 Ry
Harris-Foulkes estimate = -407.92369054 Ry
estimated scf accuracy < 0.13617983 Ry
iteration # 2 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.54E-04, avg # of iterations = 2.1
total cpu time spent up to now is 10.8 secs
total energy = -407.79919731 Ry
Harris-Foulkes estimate = -407.99607089 Ry
estimated scf accuracy < 0.51210655 Ry
iteration # 3 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.54E-04, avg # of iterations = 2.0
total cpu time spent up to now is 13.4 secs
total energy = -407.88990170 Ry
Harris-Foulkes estimate = -407.89069766 Ry
estimated scf accuracy < 0.00161871 Ry
iteration # 4 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.40E-06, avg # of iterations = 2.9
total cpu time spent up to now is 16.6 secs
total energy = -407.89041123 Ry
Harris-Foulkes estimate = -407.89066033 Ry
estimated scf accuracy < 0.00050038 Ry
iteration # 5 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.67E-06, avg # of iterations = 2.0
total cpu time spent up to now is 19.2 secs
total energy = -407.89051462 Ry
Harris-Foulkes estimate = -407.89051735 Ry
estimated scf accuracy < 0.00000556 Ry
iteration # 6 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.85E-08, avg # of iterations = 2.9
total cpu time spent up to now is 22.2 secs
total energy = -407.89051567 Ry
Harris-Foulkes estimate = -407.89051576 Ry
estimated scf accuracy < 0.00000053 Ry
iteration # 7 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-09, avg # of iterations = 2.3
total cpu time spent up to now is 24.7 secs
total energy = -407.89051570 Ry
Harris-Foulkes estimate = -407.89051571 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 8 ecut= 59.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.16E-11, avg # of iterations = 2.5
total cpu time spent up to now is 27.5 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1447 PWs) bands (ev):
-67.7920 -67.7920 -36.5812 -36.5812 -32.1298 -32.1298 -32.0785 -32.0785
7.3977 7.3977 9.1857 9.1857 9.1900 9.1900 9.8789 9.8789
9.9538 9.9538 10.1607 10.1607 12.7325 12.7325 13.1179 13.1179
14.8577 14.8577 14.9828 14.9828 15.3363 15.3363 20.6803 20.6803
24.9147 24.9147 25.2086 25.2086 27.3802 27.3802
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1083 ( 1455 PWs) bands (ev):
-67.7919 -67.7919 -36.5821 -36.5821 -32.1326 -32.1326 -32.0782 -32.0782
7.6308 7.6308 9.2200 9.2200 9.2483 9.2483 9.8902 9.8902
9.9643 9.9643 10.1696 10.1696 12.6953 12.6953 13.0855 13.0855
14.7246 14.7246 14.8686 14.8686 15.3048 15.3048 19.4751 19.4751
25.3336 25.3336 25.6387 25.6387 28.9647 28.9647
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.2165 ( 1439 PWs) bands (ev):
-67.7914 -67.7914 -36.5842 -36.5842 -32.1393 -32.1393 -32.0776 -32.0776
8.2881 8.2881 9.3057 9.3057 9.4136 9.4136 9.9235 9.9235
9.9922 9.9922 10.1919 10.1919 12.6018 12.6018 12.9088 12.9088
14.4177 14.4177 14.5865 14.5865 15.2557 15.2557 17.4363 17.4363
26.5128 26.5128 26.8239 26.8239 30.1820 30.1820
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.3248 ( 1440 PWs) bands (ev):
-67.7910 -67.7910 -36.5862 -36.5862 -32.1459 -32.1459 -32.0770 -32.0770
9.0668 9.0668 9.3955 9.3955 9.7853 9.7853 10.0235 10.0235
10.0236 10.0236 10.2150 10.2150 12.3007 12.3007 12.5010 12.5010
14.1160 14.1160 14.3138 14.3138 15.2188 15.2188 15.9524 15.9524
28.2316 28.2316 28.5368 28.5368 29.6614 29.6614
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-0.4330 ( 1464 PWs) bands (ev):
-67.7909 -67.7909 -36.5871 -36.5871 -32.1487 -32.1487 -32.0767 -32.0767
9.2883 9.2883 9.4338 9.4338 9.9297 9.9297 10.0379 10.0379
10.2248 10.2248 10.8216 10.8216 11.3331 11.3331 12.4567 12.4567
13.9902 13.9902 14.2044 14.2044 15.2047 15.2047 15.4906 15.4906
29.4674 29.4674 29.8456 29.8456 30.0958 30.0958
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1111-0.0000 ( 1449 PWs) bands (ev):
-67.7909 -67.7909 -36.5846 -36.5846 -32.1321 -32.1321 -32.0857 -32.0857
7.6443 7.6443 9.2291 9.2291 9.2573 9.2573 9.8793 9.8793
9.9542 9.9542 10.1464 10.1464 12.7996 12.7996 13.1490 13.1490
14.6140 14.6140 14.8998 14.8998 15.1756 15.1756 21.2436 21.2436
23.4362 23.4362 25.4982 25.4982 27.3990 27.3990
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1111 0.1083 ( 1452 PWs) bands (ev):
-67.7908 -67.7908 -36.5854 -36.5854 -32.1348 -32.1348 -32.0854 -32.0854
7.8679 7.8679 9.2631 9.2631 9.3095 9.3095 9.8897 9.8897
9.9574 9.9574 10.1559 10.1559 12.7722 12.7722 13.1255 13.1255
14.4763 14.4763 14.7907 14.7907 15.1700 15.1700 19.9774 19.9774
23.8020 23.8020 25.8951 25.8951 29.0216 29.0216
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1111 0.2165 ( 1450 PWs) bands (ev):
-67.7904 -67.7904 -36.5875 -36.5875 -32.1413 -32.1413 -32.0848 -32.0848
8.4859 8.4859 9.3406 9.3406 9.4629 9.4629 9.9258 9.9258
9.9782 9.9782 10.1745 10.1745 12.6987 12.6987 12.9578 12.9578
14.2135 14.2135 14.5481 14.5481 15.1520 15.1520 17.8593 17.8593
24.7852 24.7852 27.0077 27.0077 30.4826 30.4826
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1111 0.3248 ( 1456 PWs) bands (ev):
-67.7900 -67.7900 -36.5895 -36.5895 -32.1478 -32.1478 -32.0842 -32.0842
9.1575 9.1575 9.4275 9.4275 9.7220 9.7220 9.9672 9.9672
10.1285 10.1285 10.2665 10.2665 12.3112 12.3112 12.6596 12.6596
14.1024 14.1024 14.3466 14.3466 15.1311 15.1311 16.1887 16.1887
26.0825 26.0825 28.6231 28.6231 29.7467 29.7467
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.1111-0.4330 ( 1458 PWs) bands (ev):
-67.7898 -67.7898 -36.5904 -36.5904 -32.1505 -32.1505 -32.0840 -32.0840
9.3295 9.3295 9.4742 9.4742 9.8282 9.8282 9.9798 9.9798
10.1607 10.1607 11.1933 11.1933 11.2664 11.2664 12.6205 12.6205
14.1020 14.1020 14.3044 14.3044 15.1257 15.1257 15.5400 15.5400
26.9543 26.9543 29.0805 29.0805 30.0210 30.0210
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2222-0.0000 ( 1447 PWs) bands (ev):
-67.7882 -67.7882 -36.5932 -36.5932 -32.1447 -32.1447 -32.0968 -32.0968
8.3461 8.3461 9.3408 9.3408 9.4307 9.4307 9.8676 9.8676
9.9711 9.9711 10.1210 10.1210 12.8626 12.8626 13.3050 13.3050
14.0154 14.0154 14.6699 14.6699 14.9588 14.9588 20.7784 20.7784
22.6694 22.6694 26.6730 26.6730 27.3789 27.3789
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2222 0.1083 ( 1452 PWs) bands (ev):
-67.7880 -67.7880 -36.5940 -36.5940 -32.1468 -32.1468 -32.0971 -32.0971
8.5228 8.5228 9.3641 9.3641 9.4786 9.4786 9.8958 9.8958
9.9502 9.9502 10.1308 10.1308 12.8500 12.8500 13.3207 13.3207
13.8990 13.8990 14.6270 14.6270 14.9580 14.9580 20.8628 20.8628
21.4228 21.4228 26.9983 26.9983 29.1198 29.1198
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2222 0.2165 ( 1455 PWs) bands (ev):
-67.7876 -67.7876 -36.5959 -36.5959 -32.1521 -32.1521 -32.0974 -32.0974
8.9343 8.9343 9.4125 9.4125 9.6284 9.6284 9.9133 9.9133
10.0181 10.0181 10.1645 10.1645 12.7606 12.7606 13.2810 13.2810
13.7912 13.7912 14.5365 14.5365 14.9506 14.9506 18.7467 18.7467
22.0850 22.0850 27.9183 27.9183 29.0705 29.0705
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2222 0.3248 ( 1455 PWs) bands (ev):
-67.7872 -67.7872 -36.5978 -36.5978 -32.1576 -32.1576 -32.0976 -32.0976
9.2220 9.2220 9.4600 9.4600 9.7906 9.7906 9.8975 9.8975
10.0654 10.0654 10.6193 10.6193 12.4334 12.4334 13.1325 13.1325
14.0713 14.0713 14.4723 14.4723 14.9387 14.9387 16.7329 16.7329
23.2968 23.2968 27.2208 27.2208 29.2223 29.2223
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2222-0.4330 ( 1458 PWs) bands (ev):
-67.7871 -67.7871 -36.5986 -36.5986 -32.1599 -32.1599 -32.0976 -32.0976
9.2928 9.2928 9.4802 9.4802 9.8384 9.8384 9.8990 9.8990
10.0527 10.0527 11.1709 11.1709 12.0255 12.0255 13.0869 13.0869
14.3602 14.3602 14.5648 14.5648 14.9472 14.9472 15.6708 15.6708
24.2155 24.2155 26.0640 26.0640 30.1469 30.1469
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.0000 ( 1458 PWs) bands (ev):
-67.7850 -67.7850 -36.6031 -36.6031 -32.1686 -32.1686 -32.0996 -32.0996
9.2128 9.2128 9.5001 9.5001 9.7125 9.7125 9.9238 9.9238
10.0031 10.0031 10.1255 10.1255 12.8356 12.8356 13.3033 13.3033
13.5561 13.5561 14.2935 14.2935 14.8887 14.8887 18.5554 18.5554
24.5657 24.5657 27.3398 27.3398 28.4038 28.4038
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.1083 ( 1449 PWs) bands (ev):
-67.7849 -67.7849 -36.6038 -36.6038 -32.1700 -32.1700 -32.1004 -32.1004
9.2099 9.2099 9.4902 9.4902 9.7301 9.7301 9.9326 9.9326
10.0750 10.0750 10.2067 10.2067 12.8038 12.8038 13.2041 13.2041
13.7456 13.7456 14.3376 14.3376 14.8798 14.8798 18.7176 18.7176
22.7817 22.7817 28.4802 28.4802 28.6451 28.6451
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.2165 ( 1448 PWs) bands (ev):
-67.7845 -67.7845 -36.6056 -36.6056 -32.1735 -32.1735 -32.1022 -32.1022
9.1970 9.1970 9.4298 9.4298 9.8472 9.8472 9.8705 9.8705
10.0596 10.0596 10.6581 10.6581 12.6958 12.6958 13.3892 13.3892
13.9361 13.9361 14.4447 14.4447 14.8536 14.8536 18.7187 18.7187
20.9147 20.9147 26.6033 26.6033 29.2198 29.2198
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333 0.3248 ( 1444 PWs) bands (ev):
-67.7841 -67.7841 -36.6074 -36.6074 -32.1773 -32.1773 -32.1037 -32.1037
9.1939 9.1939 9.3514 9.3514 9.8134 9.8134 9.9040 9.9040
10.0903 10.0903 11.1038 11.1038 12.7292 12.7292 13.8673 13.8673
14.1418 14.1418 14.5658 14.5658 14.8143 14.8143 17.2102 17.2102
21.1725 21.1725 24.5736 24.5736 29.9367 29.9367
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3333-0.4330 ( 1440 PWs) bands (ev):
-67.7839 -67.7839 -36.6082 -36.6082 -32.1790 -32.1790 -32.1042 -32.1042
9.2043 9.2043 9.3067 9.3067 9.7970 9.7970 9.8864 9.8864
10.1337 10.1337 11.2611 11.2611 12.7911 12.7911 13.9850 13.9850
14.5980 14.5980 14.7533 14.7533 14.9803 14.9803 15.8262 15.8262
21.9559 21.9559 23.3540 23.3540 30.2948 30.2948
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4444-0.0000 ( 1444 PWs) bands (ev):
-67.7830 -67.7830 -36.6096 -36.6096 -32.1864 -32.1864 -32.0989 -32.0989
9.4421 9.4421 9.5896 9.5896 9.8488 9.8488 9.9621 9.9621
10.1495 10.1495 10.9390 10.9390 12.7841 12.7841 12.9352 12.9352
13.1294 13.1294 14.0506 14.0506 14.8559 14.8559 17.4172 17.4172
26.7670 26.7670 27.3282 27.3282 29.2014 29.2014
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4444 0.1083 ( 1445 PWs) bands (ev):
-67.7828 -67.7828 -36.6103 -36.6103 -32.1875 -32.1875 -32.1000 -32.1000
9.3961 9.3961 9.5456 9.5456 9.8334 9.8334 9.9245 9.9245
10.1097 10.1097 11.2230 11.2230 12.4373 12.4373 12.9547 12.9547
13.7389 13.7389 14.1343 14.1343 14.8560 14.8560 17.4041 17.4041
24.4633 24.4633 26.6931 26.6931 30.2842 30.2843
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4444 0.2165 ( 1438 PWs) bands (ev):
-67.7824 -67.7824 -36.6120 -36.6120 -32.1903 -32.1903 -32.1023 -32.1023
9.2820 9.2820 9.3961 9.3961 9.8295 9.8295 9.9029 9.9029
10.0683 10.0683 11.5607 11.5607 12.4839 12.4839 13.2537 13.2537
14.2806 14.2806 14.5280 14.5280 14.8590 14.8590 17.2954 17.2954
22.1856 22.1856 24.3201 24.3201 30.5425 30.5425
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4444 0.3248 ( 1438 PWs) bands (ev):
-67.7820 -67.7820 -36.6138 -36.6138 -32.1933 -32.1933 -32.1044 -32.1044
9.1736 9.1736 9.2580 9.2580 9.7551 9.7551 9.8650 9.8650
10.1614 10.1614 11.5065 11.5065 12.9808 12.9808 14.0387 14.0387
14.4792 14.4792 14.8476 14.8476 15.1361 15.1361 16.7809 16.7809
20.7818 20.7818 22.3887 22.3887 30.4548 30.4548
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.4444-0.4330 ( 1448 PWs) bands (ev):
-67.7819 -67.7819 -36.6145 -36.6145 -32.1946 -32.1946 -32.1052 -32.1052
9.1327 9.1327 9.2018 9.2018 9.7249 9.7249 9.8345 9.8345
10.2191 10.2191 11.4677 11.4677 13.1282 13.1282 14.5534 14.5534
14.8003 14.8003 15.1584 15.1584 15.3234 15.3234 15.9019 15.9019
20.5598 20.5598 21.4597 21.4597 30.3946 30.3946
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1111-0.0000 ( 1441 PWs) bands (ev):
-67.7898 -67.7898 -36.5879 -36.5879 -32.1331 -32.1331 -32.0941 -32.0941
7.8844 7.8844 9.2885 9.2885 9.2997 9.2997 9.8644 9.8644
9.9568 9.9568 10.1342 10.1342 12.8955 12.8955 13.1693 13.1693
14.4486 14.4486 14.8026 14.8026 15.0173 15.0173 21.7447 21.7447
23.6416 23.6416 23.9797 23.9797 27.4304 27.4304
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1111 0.1083 ( 1450 PWs) bands (ev):
-67.7897 -67.7897 -36.5887 -36.5887 -32.1358 -32.1358 -32.0938 -32.0938
8.1002 8.1002 9.3181 9.3181 9.3500 9.3500 9.8733 9.8733
9.9531 9.9531 10.1427 10.1427 12.8768 12.8768 13.1519 13.1519
14.3419 14.3419 14.7024 14.7024 14.9966 14.9966 20.4249 20.4249
24.0000 24.0000 24.3054 24.3054 29.0860 29.0860
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1111 0.2165 ( 1456 PWs) bands (ev):
-67.7893 -67.7893 -36.5907 -36.5907 -32.1423 -32.1423 -32.0931 -32.0931
8.6856 8.6856 9.3806 9.3806 9.4993 9.4993 9.9041 9.9041
9.9706 9.9706 10.1565 10.1565 12.8298 12.8298 12.9854 12.9854
14.1850 14.1850 14.4253 14.4253 14.9970 14.9970 18.2582 18.2582
24.9576 24.9576 25.1848 25.1848 31.4972 31.4972
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1111 0.3248 ( 1455 PWs) bands (ev):
-67.7889 -67.7889 -36.5927 -36.5927 -32.1489 -32.1489 -32.0924 -32.0924
9.2726 9.2726 9.4437 9.4437 9.7102 9.7102 9.9310 9.9310
10.0924 10.0924 10.3577 10.3577 12.3823 12.3823 12.7966 12.7966
14.0198 14.0198 14.4226 14.4226 15.0036 15.0036 16.4800 16.4800
26.1831 26.1831 26.3924 26.3924 30.2608 30.2608
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.1111-0.4330 ( 1452 PWs) bands (ev):
-67.7887 -67.7887 -36.5936 -36.5936 -32.1516 -32.1516 -32.0921 -32.0921
9.4231 9.4231 9.4696 9.4696 9.7840 9.7840 9.9355 9.9355
10.1065 10.1065 11.2173 11.2173 11.4818 11.4818 12.7785 12.7785
13.9104 13.9104 14.6544 14.6544 15.0246 15.0246 15.6536 15.6536
26.9179 26.9179 27.3207 27.3207 29.0085 29.0085
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2222-0.0000 ( 1442 PWs) bands (ev):
-67.7871 -67.7871 -36.5964 -36.5964 -32.1432 -32.1432 -32.1075 -32.1075
8.5562 8.5562 9.3851 9.3851 9.4600 9.4600 9.8384 9.8384
9.9632 9.9632 10.1159 10.1159 13.0104 13.0104 13.3137 13.3137
13.9928 13.9928 14.5362 14.5362 14.8423 14.8423 21.0702 21.0702
23.0591 23.0591 24.8282 24.8282 27.4430 27.4430
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2222 0.1083 ( 1447 PWs) bands (ev):
-67.7869 -67.7869 -36.5972 -36.5972 -32.1454 -32.1454 -32.1077 -32.1077
8.7315 8.7315 9.4147 9.4147 9.4964 9.4964 9.8579 9.8579
9.9409 9.9409 10.1210 10.1210 13.0012 13.0012 13.3333 13.3333
13.9247 13.9247 14.5276 14.5276 14.7735 14.7735 21.2582 21.2582
21.6624 21.6624 25.1084 25.1084 29.2377 29.2377
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2222 0.2165 ( 1452 PWs) bands (ev):
-67.7865 -67.7865 -36.5991 -36.5991 -32.1508 -32.1508 -32.1078 -32.1078
9.1224 9.1224 9.4601 9.4601 9.6397 9.6397 9.8869 9.8869
9.9714 9.9714 10.1554 10.1554 12.9181 12.9181 13.3102 13.3102
13.8745 13.8745 14.4403 14.4403 14.7412 14.7412 19.1359 19.1359
22.3079 22.3079 25.8456 25.8456 29.4895 29.4895
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2222 0.3248 ( 1451 PWs) bands (ev):
-67.7862 -67.7862 -36.6010 -36.6010 -32.1565 -32.1565 -32.1077 -32.1077
9.3483 9.3483 9.4920 9.4920 9.7875 9.7875 9.8806 9.8806
10.0136 10.0136 10.6303 10.6303 12.5801 12.5801 13.2280 13.2280
13.8904 13.8904 14.5725 14.5725 14.8334 14.8334 17.1123 17.1123
23.4725 23.4725 26.8226 26.8226 27.5087 27.5087
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 0.0018 0.0018
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.2222-0.4330 ( 1454 PWs) bands (ev):
-67.7860 -67.7860 -36.6018 -36.6018 -32.1589 -32.1589 -32.1076 -32.1076
9.3975 9.3975 9.5024 9.5024 9.8187 9.8187 9.8853 9.8853
10.0081 10.0081 11.1632 11.1632 12.1868 12.1868 13.2135 13.2135
13.8387 13.8387 14.7133 14.7133 15.3136 15.3136 15.8891 15.8891
24.3249 24.3249 26.3336 26.3336 27.4864 27.4864
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3333-0.0000 ( 1444 PWs) bands (ev):
-67.7839 -67.7839 -36.6062 -36.6062 -32.1674 -32.1674 -32.1098 -32.1098
9.3100 9.3100 9.4940 9.4940 9.6845 9.6845 9.8497 9.8497
10.0283 10.0283 10.2496 10.2496 13.0098 13.0098 13.3045 13.3045
13.5667 13.5667 14.3374 14.3374 14.7998 14.7998 18.7575 18.7575
24.8470 24.8470 26.2236 26.2236 27.4543 27.4543
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3333 0.1083 ( 1447 PWs) bands (ev):
-67.7838 -67.7838 -36.6069 -36.6069 -32.1686 -32.1686 -32.1108 -32.1108
9.3149 9.3149 9.5093 9.5093 9.7081 9.7081 9.8802 9.8802
10.0103 10.0103 10.3440 10.3440 12.9733 12.9733 13.2996 13.2996
13.6379 13.6379 14.4192 14.4192 14.7691 14.7691 18.9672 18.9672
23.0060 23.0060 26.4264 26.4264 28.9092 28.9092
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3333 0.2165 ( 1440 PWs) bands (ev):
-67.7834 -67.7834 -36.6087 -36.6087 -32.1720 -32.1720 -32.1127 -32.1127
9.3098 9.3098 9.4719 9.4719 9.8082 9.8082 9.8663 9.8663
10.0156 10.0156 10.6828 10.6828 12.8592 12.8592 13.4874 13.4874
13.7442 13.7442 14.5684 14.5684 14.7588 14.7588 19.1624 19.1624
21.0111 21.0111 26.7540 26.7540 27.0435 27.0435
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3333 0.3248 ( 1442 PWs) bands (ev):
-67.7830 -67.7830 -36.6106 -36.6106 -32.1757 -32.1757 -32.1143 -32.1143
9.3049 9.3049 9.4013 9.4013 9.7898 9.7898 9.8752 9.8752
10.0871 10.0871 11.1003 11.1003 12.8517 12.8517 13.6936 13.6936
13.8607 13.8607 14.6952 14.6952 15.0418 15.0418 17.7268 17.7268
21.2536 21.2536 24.7640 24.7640 27.6612 27.6612
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.3333-0.4330 ( 1438 PWs) bands (ev):
-67.7828 -67.7828 -36.6113 -36.6113 -32.1774 -32.1774 -32.1148 -32.1148
9.3146 9.3146 9.3572 9.3572 9.7742 9.7742 9.8625 9.8625
10.1349 10.1349 11.2754 11.2754 12.9002 12.9002 13.7379 13.7379
13.8984 13.8984 14.7662 14.7662 15.9041 15.9041 16.2227 16.2227
22.0130 22.0130 23.5760 23.5760 28.0829 28.0829
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4444-0.0000 ( 1454 PWs) bands (ev):
-67.7819 -67.7819 -36.6127 -36.6127 -32.1857 -32.1857 -32.1086 -32.1086
9.5002 9.5002 9.5542 9.5542 9.7970 9.7970 9.8580 9.8580
10.0505 10.0505 11.2557 11.2557 12.7171 12.7171 13.0211 13.0211
13.2721 13.2721 14.3515 14.3515 14.7867 14.7867 17.4525 17.4525
26.9375 26.9375 27.3856 27.3856 27.9605 27.9605
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4444 0.1083 ( 1443 PWs) bands (ev):
-67.7817 -67.7817 -36.6134 -36.6134 -32.1866 -32.1866 -32.1098 -32.1098
9.4487 9.4487 9.5461 9.5461 9.7744 9.7744 9.8698 9.8698
10.0375 10.0375 11.4228 11.4228 12.5419 12.5419 13.1159 13.1159
13.3933 13.3933 14.6238 14.6238 14.8259 14.8259 17.4869 17.4869
24.6151 24.6151 26.9113 26.9113 27.9182 27.9182
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4444 0.2165 ( 1439 PWs) bands (ev):
-67.7813 -67.7813 -36.6151 -36.6151 -32.1891 -32.1891 -32.1124 -32.1124
9.3495 9.3495 9.4418 9.4418 9.7805 9.7805 9.8710 9.8710
10.0491 10.0491 11.6075 11.6075 12.6264 12.6264 13.3670 13.3670
13.5993 13.5993 14.7509 14.7509 15.3507 15.3507 17.5415 17.5415
22.2999 22.2999 24.5106 24.5106 28.1467 28.1467
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4444 0.3248 ( 1437 PWs) bands (ev):
-67.7809 -67.7809 -36.6169 -36.6169 -32.1920 -32.1920 -32.1147 -32.1147
9.2666 9.2666 9.3236 9.3236 9.7323 9.7323 9.8387 9.8387
10.1631 10.1631 11.5411 11.5411 13.1063 13.1063 13.6982 13.6982
13.8111 13.8111 14.9514 14.9514 15.9443 15.9443 17.3491 17.3491
20.7936 20.7936 22.5211 22.5211 28.5276 28.5276
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.1111 0.4444-0.4330 ( 1446 PWs) bands (ev):
-67.7808 -67.7808 -36.6176 -36.6176 -32.1933 -32.1933 -32.1155 -32.1155
9.2397 9.2397 9.2704 9.2704 9.7088 9.7088 9.8137 9.8137
10.2252 10.2252 11.4995 11.4995 13.3024 13.3024 13.8148 13.8148
13.9387 13.9387 15.3002 15.3002 16.3909 16.3909 16.7550 16.7550
20.5375 20.5375 21.5513 21.5513 28.7488 28.7488
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2222-0.0000 ( 1443 PWs) bands (ev):
-67.7843 -67.7843 -36.6047 -36.6047 -32.1410 -32.1410 -32.1329 -32.1329
9.0603 9.0603 9.4367 9.4367 9.6007 9.6007 9.7808 9.7808
9.9598 9.9598 10.1622 10.1622 13.3001 13.3001 13.3931 13.3931
13.8882 13.8882 14.2843 14.2843 14.6644 14.6644 21.2586 21.2586
22.6834 22.6834 24.1248 24.1248 27.5610 27.5610
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2222 0.1083 ( 1449 PWs) bands (ev):
-67.7842 -67.7842 -36.6054 -36.6054 -32.1436 -32.1436 -32.1326 -32.1326
9.2148 9.2148 9.4790 9.4790 9.6117 9.6117 9.7985 9.7985
9.9310 9.9310 10.1518 10.1518 13.2938 13.2938 13.4249 13.4249
13.9079 13.9079 14.3366 14.3366 14.5089 14.5089 21.6541 21.6541
22.4201 22.4201 22.8613 22.8613 29.4528 29.4528
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2222 0.2165 ( 1446 PWs) bands (ev):
-67.7838 -67.7838 -36.6073 -36.6073 -32.1499 -32.1499 -32.1317 -32.1317
9.4541 9.4541 9.5479 9.5479 9.7243 9.7243 9.8573 9.8573
9.9195 9.9195 10.2070 10.2070 13.1823 13.1823 13.4480 13.4480
13.9879 13.9879 14.2273 14.2273 14.5720 14.5720 20.0289 20.0289
22.6960 22.6960 23.2763 23.2763 29.8440 29.8440
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2222 0.3248 ( 1441 PWs) bands (ev):
-67.7834 -67.7834 -36.6091 -36.6091 -32.1561 -32.1561 -32.1309 -32.1309
9.4965 9.4965 9.5592 9.5592 9.8089 9.8089 9.9014 9.9014
9.9221 9.9221 10.7388 10.7388 12.8379 12.8379 13.4195 13.4195
13.7525 13.7525 14.4504 14.4504 15.1199 15.1199 17.9173 17.9173
23.8966 23.8966 24.0759 24.0759 27.8762 27.8763
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.2222-0.4330 ( 1446 PWs) bands (ev):
-67.7832 -67.7832 -36.6099 -36.6099 -32.1587 -32.1587 -32.1306 -32.1306
9.4869 9.4869 9.5693 9.5693 9.8176 9.8176 9.8956 9.8956
9.9388 9.9388 11.1718 11.1718 12.5296 12.5296 13.3968 13.3968
13.6492 13.6492 14.5435 14.5435 16.1590 16.1590 16.3537 16.3537
24.3544 24.3544 25.0085 25.0085 26.9725 26.9725
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3333-0.0000 ( 1442 PWs) bands (ev):
-67.7812 -67.7812 -36.6142 -36.6142 -32.1658 -32.1658 -32.1341 -32.1341
9.3603 9.3603 9.4519 9.4519 9.7285 9.7285 9.7917 9.7917
9.9421 9.9421 10.7289 10.7289 13.2129 13.2129 13.5104 13.5104
13.7569 13.7569 14.4265 14.4265 14.6075 14.6075 19.1985 19.1985
23.5119 23.5119 25.6067 25.6067 27.6519 27.6519
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3333 0.1083 ( 1439 PWs) bands (ev):
-67.7810 -67.7810 -36.6149 -36.6149 -32.1665 -32.1665 -32.1355 -32.1355
9.3955 9.3955 9.5095 9.5095 9.7383 9.7383 9.8075 9.8075
9.9295 9.9295 10.7356 10.7356 13.2099 13.2099 13.5130 13.5130
13.7268 13.7268 14.4709 14.4709 14.6685 14.6685 19.5206 19.5206
23.4247 23.4247 23.9180 23.9180 29.1067 29.1067
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3333 0.2165 ( 1447 PWs) bands (ev):
-67.7807 -67.7807 -36.6167 -36.6167 -32.1688 -32.1688 -32.1386 -32.1386
9.4330 9.4330 9.5664 9.5664 9.7605 9.7605 9.8769 9.8769
9.9492 9.9492 10.8447 10.8447 13.0548 13.0548 13.4382 13.4382
13.8818 13.8818 14.4845 14.4845 15.0476 15.0476 20.1821 20.1821
21.3358 21.3358 24.1172 24.1172 27.3635 27.3635
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3333 0.3248 ( 1442 PWs) bands (ev):
-67.7803 -67.7803 -36.6185 -36.6185 -32.1719 -32.1719 -32.1408 -32.1408
9.4398 9.4398 9.5401 9.5401 9.7803 9.7803 9.8486 9.8486
10.0883 10.0883 11.1358 11.1358 12.8330 12.8330 13.2845 13.2845
13.9983 13.9983 14.7170 14.7170 15.7746 15.7746 18.8218 18.8218
21.5383 21.5383 24.6306 24.6306 25.5427 25.5427
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.3333-0.4330 ( 1446 PWs) bands (ev):
-67.7801 -67.7801 -36.6193 -36.6193 -32.1734 -32.1734 -32.1414 -32.1414
9.4327 9.4327 9.5275 9.5275 9.7868 9.7868 9.8272 9.8272
10.1424 10.1424 11.3269 11.3269 12.7374 12.7374 13.1752 13.1752
14.0235 14.0235 14.8427 14.8427 17.0335 17.0335 17.0857 17.0857
22.1808 22.1808 24.2097 24.2097 25.4472 25.4472
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 0.3658 0.3658 0.0123 0.0123
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.4444-0.0000 ( 1447 PWs) bands (ev):
-67.7792 -67.7792 -36.6205 -36.6205 -32.1853 -32.1853 -32.1313 -32.1313
9.4084 9.4084 9.4584 9.4584 9.7147 9.7147 9.8020 9.8020
9.9533 9.9533 11.7688 11.7688 12.7492 12.7492 13.5018 13.5018
13.6577 13.6577 14.6028 14.6028 14.9287 14.9287 17.5399 17.5399
24.9901 24.9901 27.1430 27.1430 27.2642 27.2642
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.4444 0.1083 ( 1440 PWs) bands (ev):
-67.7790 -67.7790 -36.6212 -36.6212 -32.1859 -32.1859 -32.1329 -32.1329
9.3867 9.3867 9.5208 9.5208 9.7125 9.7125 9.8103 9.8103
9.9627 9.9627 11.7611 11.7611 12.7958 12.7958 13.2833 13.2833
13.6570 13.6570 14.6011 14.6011 15.4063 15.4063 17.7067 17.7067
24.7286 24.7286 25.4013 25.4013 27.2573 27.2573
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.4444 0.2165 ( 1441 PWs) bands (ev):
-67.7786 -67.7786 -36.6230 -36.6230 -32.1874 -32.1874 -32.1365 -32.1365
9.3700 9.3700 9.5552 9.5552 9.7077 9.7077 9.8659 9.8659
10.0090 10.0090 11.7173 11.7173 12.8162 12.8162 13.0314 13.0314
13.8689 13.8689 14.7223 14.7223 16.2073 16.2073 18.1572 18.1572
22.6013 22.6013 24.9264 24.9264 25.6067 25.6067
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.4444 0.3248 ( 1447 PWs) bands (ev):
-67.7783 -67.7783 -36.6247 -36.6247 -32.1895 -32.1895 -32.1397 -32.1397
9.3664 9.3664 9.5133 9.5133 9.7187 9.7187 9.8340 9.8340
10.1626 10.1626 11.6347 11.6347 12.7695 12.7695 13.0443 13.0443
14.0489 14.0489 15.0957 15.0957 17.0291 17.0291 18.6163 18.6163
20.8535 20.8535 22.9019 22.9019 25.9780 25.9780
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 0.4432 0.4432 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2222 0.4444-0.4330 ( 1442 PWs) bands (ev):
-67.7781 -67.7781 -36.6255 -36.6255 -32.1904 -32.1904 -32.1408 -32.1408
9.3713 9.3713 9.4857 9.4857 9.7388 9.7388 9.7862 9.7862
10.2418 10.2418 11.5946 11.5946 12.7869 12.7869 13.0425 13.0425
14.0980 14.0980 15.3569 15.3569 17.8547 17.8547 18.2132 18.2132
20.4969 20.4969 21.8603 21.8603 26.2559 26.2559
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.0000 ( 1446 PWs) bands (ev):
-67.7781 -67.7781 -36.6235 -36.6235 -32.1760 -32.1760 -32.1493 -32.1493
9.2815 9.2815 9.3776 9.3776 9.6324 9.6324 9.7282 9.7282
10.0797 10.0797 11.4009 11.4009 13.2613 13.2613 13.8657 13.8657
14.2680 14.2680 14.4515 14.4515 14.6165 14.6165 19.0002 19.0002
22.1103 22.1103 26.5349 26.5349 26.7905 26.7905
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.1083 ( 1441 PWs) bands (ev):
-67.7779 -67.7779 -36.6242 -36.6242 -32.1756 -32.1756 -32.1518 -32.1518
9.3261 9.3261 9.4301 9.4301 9.6657 9.6657 9.7403 9.7403
10.0779 10.0779 11.3562 11.3562 13.0981 13.0981 13.8501 13.8501
13.9838 13.9838 14.6303 14.6303 14.9739 14.9739 19.4762 19.4762
22.0928 22.0928 24.6526 24.6526 26.9873 26.9873
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.2165 ( 1438 PWs) bands (ev):
-67.7775 -67.7775 -36.6260 -36.6260 -32.1748 -32.1748 -32.1580 -32.1580
9.3936 9.3936 9.5155 9.5155 9.7058 9.7058 9.8851 9.8851
10.0708 10.0708 11.2927 11.2927 12.8068 12.8068 13.3020 13.3020
14.3201 14.3201 14.7515 14.7515 15.7239 15.7239 20.6813 20.6813
21.8944 21.8944 22.4056 22.4056 27.2882 27.2882
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333 0.3248 ( 1445 PWs) bands (ev):
-67.7772 -67.7772 -36.6277 -36.6277 -32.1739 -32.1739 -32.1641 -32.1641
9.4437 9.4437 9.5384 9.5384 9.7305 9.7305 10.0500 10.0500
10.0991 10.0991 11.3640 11.3640 12.5213 12.5213 12.8758 12.8758
14.7118 14.7118 14.8299 14.8299 16.7612 16.7612 20.0184 20.0184
22.0488 22.0488 22.2996 22.2996 26.3057 26.3057
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.3333-0.4330 ( 1442 PWs) bands (ev):
-67.7770 -67.7770 -36.6285 -36.6285 -32.1736 -32.1736 -32.1666 -32.1666
9.4734 9.4734 9.5260 9.5260 9.7424 9.7424 10.0397 10.0397
10.1774 10.1774 11.4813 11.4813 12.3585 12.3585 12.7171 12.7171
14.7950 14.7950 14.9458 14.9458 18.1514 18.1514 18.2370 18.2370
22.0026 22.0026 23.8276 23.8276 24.6188 24.6188
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4444-0.0000 ( 1448 PWs) bands (ev):
-67.7761 -67.7761 -36.6296 -36.6296 -32.1922 -32.1922 -32.1495 -32.1495
9.2220 9.2220 9.3270 9.3270 9.5749 9.5749 9.6257 9.6257
10.1952 10.1952 11.8852 11.8852 13.4300 13.4300 13.9928 13.9928
14.2947 14.2947 14.5571 14.5571 15.4619 15.4619 17.5610 17.5610
22.7911 22.7911 24.8531 24.8531 27.2915 27.2915
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4444 0.1083 ( 1442 PWs) bands (ev):
-67.7759 -67.7759 -36.6303 -36.6303 -32.1920 -32.1920 -32.1519 -32.1519
9.2535 9.2535 9.3847 9.3847 9.5982 9.5982 9.6724 9.6724
10.1909 10.1909 11.8695 11.8695 13.1808 13.1808 13.6152 13.6152
14.1447 14.1447 14.8553 14.8553 16.0414 16.0414 17.9466 17.9466
22.7173 22.7173 24.9351 24.9351 25.7949 25.7949
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4444 0.2165 ( 1442 PWs) bands (ev):
-67.7755 -67.7755 -36.6321 -36.6321 -32.1916 -32.1916 -32.1575 -32.1575
9.3232 9.3232 9.4762 9.4762 9.6436 9.6436 9.8618 9.8618
10.1760 10.1760 11.8170 11.8170 12.6744 12.6744 12.9991 12.9991
14.4228 14.4228 15.1277 15.1277 17.0468 17.0468 18.9062 18.9062
22.2846 22.2846 23.9209 23.9209 25.5204 25.5204
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 0.1776 0.1776 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4444 0.3248 ( 1447 PWs) bands (ev):
-67.7752 -67.7752 -36.6338 -36.6338 -32.1915 -32.1915 -32.1628 -32.1628
9.4008 9.4008 9.5169 9.5169 9.6931 9.6931 10.0793 10.0793
10.1807 10.1807 11.7571 11.7571 12.2880 12.2880 12.5839 12.5839
14.7951 14.7951 15.3344 15.3344 18.1760 18.1760 19.9960 19.9960
21.0731 21.0731 22.9799 22.9799 24.5769 24.5769
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.4444-0.4330 ( 1436 PWs) bands (ev):
-67.7750 -67.7750 -36.6345 -36.6345 -32.1916 -32.1916 -32.1649 -32.1649
9.4535 9.4535 9.5075 9.5075 9.7186 9.7186 10.0911 10.0911
10.2632 10.2632 11.7469 11.7469 12.1375 12.1375 12.4405 12.4405
14.9305 14.9305 15.4606 15.4606 19.2864 19.2864 19.7696 19.7696
20.6269 20.6269 22.4506 22.4506 24.2364 24.2364
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.4444-0.0000 ( 1452 PWs) bands (ev):
-67.7741 -67.7741 -36.6356 -36.6356 -32.2035 -32.2035 -32.1545 -32.1545
9.1113 9.1113 9.2383 9.2383 9.4814 9.4814 9.5121 9.5121
10.3526 10.3526 11.9212 11.9212 13.8751 13.8751 14.2700 14.2700
14.3549 14.3549 15.4745 15.4745 16.0039 16.0039 17.1016 17.1016
21.7593 21.7593 23.1186 23.1186 27.2194 27.2194
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 0.0038 0.0038
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.4444 0.1083 ( 1460 PWs) bands (ev):
-67.7739 -67.7739 -36.6364 -36.6364 -32.2031 -32.2031 -32.1570 -32.1570
9.1612 9.1612 9.3020 9.3020 9.5229 9.5229 9.5596 9.5596
10.3527 10.3527 11.9065 11.9065 13.5042 13.5042 13.7533 13.7533
14.2421 14.2421 15.6759 15.6759 16.7576 16.7576 17.7262 17.7262
21.5846 21.5846 23.1549 23.1549 26.3935 26.3935
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 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.4444 0.2165 ( 1450 PWs) bands (ev):
-67.7735 -67.7735 -36.6381 -36.6381 -32.2023 -32.2023 -32.1630 -32.1630
9.2749 9.2749 9.4121 9.4121 9.5923 9.5923 9.7900 9.7900
10.3522 10.3522 11.8580 11.8580 12.7365 12.7365 12.9332 12.9332
14.5870 14.5870 15.7948 15.7948 18.1046 18.1046 19.1833 19.1833
21.1002 21.1002 23.2270 23.2270 25.1390 25.1390
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.4444 0.3248 ( 1440 PWs) bands (ev):
-67.7731 -67.7731 -36.6398 -36.6398 -32.2015 -32.2015 -32.1691 -32.1691
9.3856 9.3856 9.4955 9.4955 9.6728 9.6728 10.1078 10.1078
10.3486 10.3486 11.7892 11.7892 12.1638 12.1638 12.3468 12.3468
15.0456 15.0456 15.8355 15.8355 19.4269 19.4269 20.6576 20.6576
20.9984 20.9984 22.8017 22.8017 24.5117 24.5117
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.4444 0.4444-0.4330 ( 1440 PWs) bands (ev):
-67.7730 -67.7730 -36.6405 -36.6405 -32.2011 -32.2011 -32.1716 -32.1716
9.4348 9.4348 9.5269 9.5269 9.7113 9.7113 10.2651 10.2651
10.3451 10.3451 11.7749 11.7749 11.9253 11.9253 12.1339 12.1339
15.2691 15.2691 15.8468 15.8468 19.8251 19.8251 21.3226 21.3226
21.5957 21.5957 22.7794 22.7794 23.2801 23.2801
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 17.0260 ev
! total energy = -407.89051571 Ry
Harris-Foulkes estimate = -407.89051571 Ry
estimated scf accuracy < 9.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -134.38321403 Ry
hartree contribution = 96.26175622 Ry
xc contribution = -78.15169962 Ry
ewald contribution = -291.61728248 Ry
smearing contrib. (-TS) = -0.00007580 Ry
convergence has been achieved in 8 iterations
Writing output data file ZnPd.save
init_run : 0.81s CPU 0.92s WALL ( 1 calls)
electrons : 23.68s CPU 24.68s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.64s CPU 0.70s WALL ( 1 calls)
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
Called by electrons:
c_bands : 19.38s CPU 20.06s WALL ( 9 calls)
sum_band : 3.89s CPU 3.98s WALL ( 9 calls)
v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls)
v_h : 0.00s CPU 0.00s WALL ( 9 calls)
v_xc : 0.03s CPU 0.02s WALL ( 9 calls)
newd : 0.38s CPU 0.40s WALL ( 9 calls)
mix_rho : 0.01s CPU 0.01s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.04s CPU 0.05s WALL ( 1425 calls)
cegterg : 18.79s CPU 19.33s WALL ( 675 calls)
Called by sum_band:
sum_band:bec : 1.32s CPU 1.35s WALL ( 675 calls)
addusdens : 0.28s CPU 0.28s WALL ( 9 calls)
Called by *egterg:
h_psi : 10.36s CPU 10.82s WALL ( 2341 calls)
s_psi : 0.55s CPU 0.56s WALL ( 2341 calls)
g_psi : 0.01s CPU 0.02s WALL ( 1591 calls)
cdiaghg : 6.89s CPU 7.03s WALL ( 2191 calls)
cegterg:over : 0.51s CPU 0.50s WALL ( 1591 calls)
cegterg:upda : 0.36s CPU 0.33s WALL ( 1591 calls)
cegterg:last : 0.16s CPU 0.18s WALL ( 675 calls)
cdiaghg:chol : 0.35s CPU 0.37s WALL ( 2191 calls)
cdiaghg:inve : 0.13s CPU 0.14s WALL ( 2191 calls)
cdiaghg:para : 0.38s CPU 0.43s WALL ( 4382 calls)
Called by h_psi:
h_psi:vloc : 9.06s CPU 9.45s WALL ( 2341 calls)
h_psi:vnl : 1.29s CPU 1.36s WALL ( 2341 calls)
add_vuspsi : 0.71s CPU 0.76s WALL ( 2341 calls)
General routines
calbec : 0.76s CPU 0.79s WALL ( 3016 calls)
fft : 0.06s CPU 0.06s WALL ( 273 calls)
ffts : 0.00s CPU 0.00s WALL ( 72 calls)
fftw : 9.96s CPU 10.43s WALL ( 313728 calls)
interpolate : 0.02s CPU 0.02s WALL ( 72 calls)
Parallel routines
fft_scatter : 5.84s CPU 5.98s WALL ( 314073 calls)
PWSCF : 27.80s CPU 30.81s WALL
This run was terminated on: 21: 6:55 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=