Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20: 1:19
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 33 20 5 2391 1183 173
Max 34 21 6 2402 1213 186
Sum 2393 1505 429 172387 86317 13097
bravais-lattice index = 14
lattice parameter (alat) = 9.7510 a.u.
unit-cell volume = 1809.3617 (a.u.)^3
number of atoms/cell = 16
number of atomic types = 3
number of electrons = 112.00
number of Kohn-Sham states= 134
kinetic-energy cutoff = 50.0000 Ry
charge density cutoff = 317.0000 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)= 9.750986 celldm(2)= 1.000000 celldm(3)= 1.951550
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 1.951550 )
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 0.512413 )
PseudoPot. # 1 for K read from file:
/users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1165 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 F read from file:
/users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44
Pseudo is Ultrasoft + core correction, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1105 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Sb read from file:
/users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 6eab79124e5b154cf38452ae12125a85
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 1243 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
K 9.00 39.09830 K( 1.00)
F 7.00 18.99840 F( 1.00)
Sb 5.00 121.76000 Sb( 1.00)
16 Sym. Ops., with inversion, found ( 8 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 )
( 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 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9757752 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9757752 )
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 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9757752 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9757752 )
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 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9757752 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.9757752 )
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 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9757752 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 )
( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.9757752 )
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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.1708044), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333
k( 4) = ( 0.0000000 0.2500000 0.1708044), wk = 0.1666667
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5000000 0.1708044), wk = 0.0833333
k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333
k( 8) = ( 0.2500000 0.2500000 0.1708044), wk = 0.1666667
k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333
k( 10) = ( 0.2500000 -0.5000000 0.1708044), wk = 0.1666667
k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333
k( 12) = ( -0.5000000 -0.5000000 0.1708044), wk = 0.0416667
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667
k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333
k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333
k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667
k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333
k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667
k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333
k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667
Dense grid: 172387 G-vectors FFT dimensions: ( 60, 60, 108)
Smooth grid: 86317 G-vectors FFT dimensions: ( 45, 45, 90)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.67 Mb ( 330, 134)
NL pseudopotentials 0.77 Mb ( 165, 304)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2393)
G-vector shells 0.01 Mb ( 1213)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.70 Mb ( 330, 536)
Each subspace H/S matrix 0.12 Mb ( 89, 89)
Each <psi_i|beta_j> matrix 1.24 Mb ( 304, 2, 134)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Check: negative/imaginary core charge= -0.000001 0.000000
Initial potential from superposition of free atoms
starting charge 111.96117, renormalised to 112.00000
Starting wfc are 144 randomized atomic wfcs
total cpu time spent up to now is 6.6 secs
per-process dynamical memory: 61.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.7
total cpu time spent up to now is 15.2 secs
total energy = -741.81578496 Ry
Harris-Foulkes estimate = -743.51636510 Ry
estimated scf accuracy < 2.29204426 Ry
iteration # 2 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.05E-03, avg # of iterations = 3.1
total cpu time spent up to now is 23.5 secs
total energy = -742.42473496 Ry
Harris-Foulkes estimate = -743.42055753 Ry
estimated scf accuracy < 1.97468532 Ry
iteration # 3 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.76E-03, avg # of iterations = 2.0
total cpu time spent up to now is 30.4 secs
total energy = -742.83715831 Ry
Harris-Foulkes estimate = -742.83935657 Ry
estimated scf accuracy < 0.01107745 Ry
iteration # 4 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.89E-06, avg # of iterations = 7.2
negative rho (up, down): 6.006E-04 0.000E+00
total cpu time spent up to now is 44.1 secs
total energy = -742.84510511 Ry
Harris-Foulkes estimate = -742.84308511 Ry
estimated scf accuracy < 0.00228259 Ry
iteration # 5 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-06, avg # of iterations = 3.2
total cpu time spent up to now is 52.3 secs
total energy = -742.83988469 Ry
Harris-Foulkes estimate = -742.84865656 Ry
estimated scf accuracy < 0.00521130 Ry
iteration # 6 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-06, avg # of iterations = 2.6
total cpu time spent up to now is 59.5 secs
total energy = -742.83915309 Ry
Harris-Foulkes estimate = -742.84277877 Ry
estimated scf accuracy < 0.00159208 Ry
iteration # 7 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.42E-06, avg # of iterations = 2.8
total cpu time spent up to now is 66.8 secs
total energy = -742.84151945 Ry
Harris-Foulkes estimate = -742.84123299 Ry
estimated scf accuracy < 0.00012397 Ry
iteration # 8 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.0
total cpu time spent up to now is 73.2 secs
total energy = -742.84106305 Ry
Harris-Foulkes estimate = -742.84156507 Ry
estimated scf accuracy < 0.00020792 Ry
iteration # 9 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.11E-07, avg # of iterations = 2.9
total cpu time spent up to now is 80.3 secs
total energy = -742.84126904 Ry
Harris-Foulkes estimate = -742.84129994 Ry
estimated scf accuracy < 0.00001619 Ry
iteration # 10 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.45E-08, avg # of iterations = 2.9
total cpu time spent up to now is 87.4 secs
total energy = -742.84130226 Ry
Harris-Foulkes estimate = -742.84129819 Ry
estimated scf accuracy < 0.00000015 Ry
iteration # 11 ecut= 50.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-10, avg # of iterations = 3.0
total cpu time spent up to now is 95.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 10791 PWs) bands (ev):
-25.9971 -25.9971 -25.9950 -25.9950 -22.4778 -22.4778 -22.4427 -22.4427
-21.4386 -21.4386 -21.4360 -21.4360 -21.3914 -21.3914 -21.3328 -21.3328
-21.2840 -21.2840 -21.2801 -21.2801 -20.6036 -20.6036 -20.6035 -20.6035
-20.5337 -20.5337 -20.5159 -20.5159 -9.6977 -9.6977 -9.6850 -9.6850
-9.4548 -9.4548 -9.4346 -9.4346 -9.4170 -9.4170 -9.4065 -9.4065
-7.6249 -7.6249 -7.4822 -7.4822 -4.6715 -4.6715 -4.6187 -4.6187
-4.4656 -4.4656 -4.4554 -4.4554 -4.3991 -4.3991 -4.3314 -4.3314
-3.0031 -3.0031 -2.9951 -2.9951 -2.8756 -2.8756 -2.5181 -2.5181
-2.5155 -2.5155 -2.4149 -2.4149 -2.1782 -2.1782 -2.1643 -2.1643
-2.1614 -2.1614 -2.0589 -2.0589 -2.0519 -2.0519 -2.0089 -2.0089
-2.0033 -2.0033 -1.9650 -1.9650 -1.9330 -1.9330 -1.8657 -1.8657
-1.7429 -1.7429 -1.6762 -1.6762 -1.6663 -1.6663 -1.5253 -1.5253
-1.5252 -1.5252 -1.3842 -1.3842 -1.2323 -1.2323 -1.2157 -1.2157
-1.0934 -1.0934 -1.0732 -1.0732 -1.0215 -1.0215 -0.9332 -0.9332
5.1596 5.1596 6.0932 6.0932 8.4878 8.4878 9.5014 9.5014
10.3504 10.3504 10.3743 10.3743 10.5051 10.5051 10.5212 10.5212
10.6558 10.6558 10.8063 10.8063 11.1963 11.1963
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000 0.1708 ( 10771 PWs) bands (ev):
-25.9966 -25.9966 -25.9955 -25.9955 -22.4693 -22.4693 -22.4518 -22.4518
-21.4369 -21.4369 -21.4359 -21.4359 -21.3774 -21.3774 -21.3477 -21.3477
-21.2834 -21.2834 -21.2815 -21.2815 -20.6035 -20.6035 -20.6035 -20.6035
-20.5290 -20.5290 -20.5201 -20.5201 -9.6936 -9.6936 -9.6873 -9.6873
-9.4471 -9.4471 -9.4276 -9.4276 -9.4265 -9.4265 -9.4152 -9.4152
-7.5889 -7.5889 -7.5176 -7.5176 -4.6543 -4.6543 -4.6276 -4.6276
-4.4478 -4.4478 -4.4408 -4.4408 -4.4109 -4.4109 -4.3646 -4.3646
-2.9689 -2.9689 -2.9213 -2.9213 -2.9013 -2.9013 -2.6692 -2.6692
-2.5085 -2.5085 -2.5078 -2.5078 -2.1767 -2.1767 -2.1746 -2.1746
-2.0646 -2.0646 -2.0631 -2.0631 -1.9876 -1.9876 -1.9777 -1.9777
-1.9759 -1.9759 -1.9110 -1.9110 -1.8943 -1.8943 -1.8074 -1.8074
-1.7892 -1.7892 -1.7015 -1.7015 -1.6946 -1.6946 -1.5285 -1.5285
-1.5256 -1.5256 -1.5067 -1.5067 -1.2119 -1.2119 -1.2018 -1.2018
-1.0983 -1.0983 -1.0866 -1.0866 -0.9964 -0.9964 -0.9525 -0.9525
5.3602 5.3602 5.8161 5.8161 8.7658 8.7658 9.2571 9.2571
10.3562 10.3562 10.3681 10.3681 10.5571 10.5571 10.5654 10.5654
10.6687 10.6687 10.7357 10.7357 11.3406 11.3406
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2500-0.0000 ( 10766 PWs) bands (ev):
-25.9964 -25.9964 -25.9945 -25.9945 -22.4675 -22.4675 -22.4260 -22.4260
-21.4421 -21.4421 -21.4369 -21.4369 -21.3948 -21.3948 -21.3321 -21.3321
-21.2893 -21.2893 -21.2851 -21.2851 -20.6046 -20.6046 -20.5997 -20.5997
-20.5456 -20.5456 -20.5290 -20.5290 -9.7105 -9.7105 -9.6873 -9.6873
-9.4730 -9.4730 -9.4369 -9.4369 -9.4308 -9.4308 -9.4043 -9.4043
-7.5170 -7.5170 -7.4693 -7.4693 -4.6811 -4.6811 -4.6286 -4.6286
-4.4860 -4.4860 -4.4522 -4.4522 -4.4132 -4.4132 -4.3724 -4.3724
-2.9917 -2.9917 -2.8518 -2.8518 -2.7844 -2.7844 -2.6575 -2.6575
-2.5916 -2.5916 -2.3847 -2.3847 -2.2456 -2.2456 -2.1970 -2.1970
-2.1464 -2.1464 -2.1373 -2.1373 -2.1183 -2.1183 -1.9286 -1.9286
-1.9120 -1.9120 -1.8913 -1.8913 -1.8730 -1.8730 -1.8435 -1.8435
-1.7974 -1.7974 -1.7146 -1.7146 -1.6756 -1.6756 -1.5902 -1.5902
-1.5663 -1.5663 -1.3857 -1.3857 -1.2503 -1.2503 -1.1674 -1.1674
-1.0879 -1.0879 -1.0543 -1.0543 -1.0356 -1.0356 -0.9765 -0.9765
5.5811 5.5811 6.2517 6.2517 8.8538 8.8538 9.1185 9.1185
10.1952 10.1952 10.2690 10.2690 10.3788 10.3788 10.4157 10.4157
10.8963 10.8963 10.9778 10.9778 11.1725 11.1726
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.2500 0.1708 ( 10780 PWs) bands (ev):
-25.9959 -25.9959 -25.9949 -25.9949 -22.4575 -22.4575 -22.4368 -22.4368
-21.4402 -21.4402 -21.4373 -21.4373 -21.3796 -21.3796 -21.3477 -21.3477
-21.2887 -21.2887 -21.2865 -21.2865 -20.6033 -20.6033 -20.6009 -20.6009
-20.5413 -20.5413 -20.5330 -20.5330 -9.7098 -9.7098 -9.6882 -9.6882
-9.4675 -9.4675 -9.4470 -9.4470 -9.4234 -9.4234 -9.4072 -9.4072
-7.5052 -7.5052 -7.4809 -7.4809 -4.6674 -4.6674 -4.6403 -4.6403
-4.4715 -4.4715 -4.4507 -4.4507 -4.4181 -4.4181 -4.3914 -4.3914
-2.9235 -2.9235 -2.8264 -2.8264 -2.8074 -2.8074 -2.6389 -2.6389
-2.6061 -2.6061 -2.5830 -2.5830 -2.2483 -2.2483 -2.2328 -2.2328
-2.1342 -2.1342 -2.1240 -2.1240 -1.9681 -1.9681 -1.9158 -1.9158
-1.8856 -1.8856 -1.8536 -1.8536 -1.8420 -1.8420 -1.8342 -1.8342
-1.7842 -1.7842 -1.7223 -1.7223 -1.7110 -1.7110 -1.5884 -1.5884
-1.5824 -1.5824 -1.4940 -1.4940 -1.2117 -1.2117 -1.1628 -1.1628
-1.0933 -1.0933 -1.0628 -1.0628 -1.0267 -1.0267 -0.9918 -0.9918
5.7324 5.7324 6.0641 6.0641 8.9778 8.9778 9.1085 9.1085
10.1368 10.1368 10.1922 10.1922 10.4070 10.4070 10.4169 10.4169
10.8476 10.8476 10.9765 10.9765 11.2174 11.2174
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000 0.0000 ( 10754 PWs) bands (ev):
-25.9956 -25.9956 -25.9939 -25.9939 -22.4569 -22.4569 -22.4086 -22.4086
-21.4502 -21.4502 -21.4406 -21.4406 -21.3991 -21.3991 -21.3313 -21.3313
-21.2903 -21.2903 -21.2862 -21.2862 -20.6056 -20.6056 -20.5958 -20.5958
-20.5580 -20.5580 -20.5427 -20.5427 -9.7224 -9.7224 -9.6931 -9.6931
-9.4947 -9.4947 -9.4450 -9.4450 -9.4179 -9.4179 -9.4137 -9.4137
-7.4570 -7.4570 -7.4073 -7.4073 -4.6957 -4.6957 -4.6560 -4.6560
-4.4973 -4.4973 -4.4555 -4.4555 -4.4256 -4.4256 -4.3915 -4.3915
-3.0080 -3.0080 -2.7729 -2.7729 -2.6988 -2.6988 -2.6551 -2.6551
-2.6086 -2.6086 -2.2843 -2.2843 -2.2274 -2.2274 -2.2135 -2.2135
-2.1914 -2.1914 -2.1819 -2.1819 -2.1467 -2.1467 -2.0894 -2.0894
-2.0161 -2.0161 -1.9028 -1.9028 -1.8987 -1.8987 -1.8551 -1.8551
-1.7143 -1.7143 -1.6815 -1.6815 -1.6245 -1.6245 -1.6008 -1.6008
-1.5551 -1.5551 -1.3785 -1.3785 -1.2849 -1.2849 -1.1262 -1.1262
-1.0972 -1.0972 -1.0782 -1.0782 -1.0232 -1.0232 -0.9966 -0.9966
6.1167 6.1167 6.4252 6.4252 8.5508 8.5508 9.7569 9.7569
9.7700 9.7700 10.0044 10.0044 10.2696 10.2696 10.3998 10.3998
10.8067 10.8067 11.0203 11.0203 11.0705 11.0705
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.0000-0.5000 0.1708 ( 10790 PWs) bands (ev):
-25.9952 -25.9952 -25.9944 -25.9944 -22.4454 -22.4454 -22.4213 -22.4213
-21.4469 -21.4469 -21.4423 -21.4423 -21.3823 -21.3823 -21.3479 -21.3479
-21.2898 -21.2898 -21.2878 -21.2878 -20.6031 -20.6031 -20.5982 -20.5982
-20.5540 -20.5540 -20.5463 -20.5463 -9.7159 -9.7159 -9.7013 -9.7013
-9.4832 -9.4832 -9.4592 -9.4592 -9.4153 -9.4153 -9.4121 -9.4121
-7.4445 -7.4445 -7.4197 -7.4197 -4.6856 -4.6856 -4.6659 -4.6659
-4.4857 -4.4857 -4.4639 -4.4639 -4.4218 -4.4218 -4.4055 -4.4055
-2.9389 -2.9389 -2.7800 -2.7800 -2.7154 -2.7154 -2.6502 -2.6502
-2.5788 -2.5788 -2.4728 -2.4728 -2.3103 -2.3103 -2.2900 -2.2900
-2.1330 -2.1330 -2.1282 -2.1282 -2.0804 -2.0804 -2.0675 -2.0675
-1.9412 -1.9412 -1.9051 -1.9051 -1.8251 -1.8251 -1.7943 -1.7943
-1.7530 -1.7530 -1.6538 -1.6538 -1.6443 -1.6443 -1.6096 -1.6096
-1.5775 -1.5775 -1.4850 -1.4850 -1.2277 -1.2277 -1.1440 -1.1440
-1.0767 -1.0767 -1.0708 -1.0708 -1.0357 -1.0357 -1.0187 -1.0187
6.1907 6.1907 6.3446 6.3446 8.7375 8.7375 9.2334 9.2334
9.9390 9.9390 10.2089 10.2089 10.2849 10.2849 10.3201 10.3201
10.8734 10.8734 10.9807 10.9807 11.1915 11.1915
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500-0.0000 ( 10830 PWs) bands (ev):
-25.9958 -25.9958 -25.9941 -25.9941 -22.4546 -22.4546 -22.4092 -22.4092
-21.4440 -21.4440 -21.4375 -21.4375 -21.3949 -21.3949 -21.3289 -21.3289
-21.2967 -21.2967 -21.2900 -21.2900 -20.6087 -20.6087 -20.6007 -20.6007
-20.5611 -20.5611 -20.5413 -20.5413 -9.7079 -9.7079 -9.6898 -9.6898
-9.4706 -9.4706 -9.4371 -9.4371 -9.4222 -9.4222 -9.4102 -9.4102
-7.5194 -7.5194 -7.4462 -7.4462 -4.6833 -4.6833 -4.6545 -4.6545
-4.4897 -4.4897 -4.4525 -4.4525 -4.4264 -4.4264 -4.3302 -4.3302
-2.9454 -2.9454 -2.7633 -2.7633 -2.7120 -2.7120 -2.6895 -2.6895
-2.6643 -2.6643 -2.4134 -2.4134 -2.2748 -2.2748 -2.2535 -2.2535
-2.1745 -2.1745 -2.1576 -2.1576 -2.0956 -2.0956 -1.9483 -1.9483
-1.9046 -1.9046 -1.8502 -1.8502 -1.8267 -1.8267 -1.8109 -1.8109
-1.7815 -1.7815 -1.7729 -1.7729 -1.6638 -1.6638 -1.6433 -1.6433
-1.6130 -1.6130 -1.3832 -1.3832 -1.1936 -1.1936 -1.1740 -1.1740
-1.0928 -1.0928 -1.0599 -1.0599 -1.0331 -1.0331 -1.0233 -1.0233
5.8698 5.8698 6.3698 6.3698 9.0839 9.0839 9.1839 9.1839
10.0564 10.0564 10.1813 10.1813 10.5992 10.5992 10.6171 10.6171
10.7897 10.7897 10.9359 10.9359 11.2347 11.2348
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500 0.2500 0.1708 ( 10798 PWs) bands (ev):
-25.9954 -25.9954 -25.9946 -25.9946 -22.4439 -22.4439 -22.4208 -22.4208
-21.4429 -21.4429 -21.4369 -21.4369 -21.3788 -21.3788 -21.3446 -21.3446
-21.2967 -21.2967 -21.2915 -21.2915 -20.6087 -20.6087 -20.6008 -20.6008
-20.5567 -20.5567 -20.5451 -20.5451 -9.7076 -9.7076 -9.6907 -9.6907
-9.4684 -9.4684 -9.4417 -9.4417 -9.4177 -9.4177 -9.4114 -9.4114
-7.5195 -7.5195 -7.4464 -7.4464 -4.6825 -4.6825 -4.6517 -4.6517
-4.4792 -4.4792 -4.4537 -4.4537 -4.4266 -4.4266 -4.3477 -4.3477
-2.8656 -2.8656 -2.7492 -2.7492 -2.6970 -2.6970 -2.6792 -2.6792
-2.6677 -2.6677 -2.6301 -2.6301 -2.3015 -2.3015 -2.2832 -2.2832
-2.1853 -2.1853 -2.1061 -2.1061 -1.9636 -1.9636 -1.9130 -1.9130
-1.8899 -1.8899 -1.8472 -1.8472 -1.8182 -1.8182 -1.8023 -1.8023
-1.7860 -1.7860 -1.7228 -1.7228 -1.6993 -1.6993 -1.6519 -1.6519
-1.6187 -1.6187 -1.4814 -1.4814 -1.1612 -1.1612 -1.1418 -1.1418
-1.0996 -1.0996 -1.0677 -1.0677 -1.0549 -1.0549 -1.0325 -1.0325
5.9865 5.9865 6.2360 6.2360 9.1107 9.1107 9.2418 9.2418
10.0861 10.0861 10.1587 10.1587 10.3695 10.3695 10.6641 10.6641
10.8117 10.8117 11.0027 11.0027 11.2157 11.2157
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5000 0.0000 ( 10852 PWs) bands (ev):
-25.9952 -25.9952 -25.9938 -25.9938 -22.4410 -22.4410 -22.3919 -22.3919
-21.4480 -21.4480 -21.4431 -21.4431 -21.3958 -21.3958 -21.3260 -21.3260
-21.2986 -21.2986 -21.2923 -21.2923 -20.6097 -20.6097 -20.6048 -20.6048
-20.5757 -20.5757 -20.5552 -20.5552 -9.7085 -9.7085 -9.6868 -9.6868
-9.4713 -9.4713 -9.4384 -9.4384 -9.4194 -9.4194 -9.4090 -9.4090
-7.4858 -7.4858 -7.4595 -7.4595 -4.6770 -4.6770 -4.6658 -4.6658
-4.5081 -4.5081 -4.4549 -4.4549 -4.3913 -4.3913 -4.3404 -4.3404
-2.9483 -2.9483 -2.7746 -2.7746 -2.7396 -2.7396 -2.5796 -2.5796
-2.5424 -2.5424 -2.4133 -2.4133 -2.2246 -2.2246 -2.2224 -2.2224
-2.2058 -2.2058 -2.1740 -2.1740 -2.1697 -2.1697 -2.1219 -2.1219
-2.0546 -2.0546 -1.8875 -1.8875 -1.8191 -1.8191 -1.8006 -1.8006
-1.7917 -1.7917 -1.6891 -1.6891 -1.6350 -1.6350 -1.6145 -1.6145
-1.5790 -1.5790 -1.3712 -1.3712 -1.2133 -1.2133 -1.1329 -1.1329
-1.1294 -1.1294 -1.0796 -1.0796 -1.0570 -1.0570 -1.0081 -1.0081
6.1952 6.1952 6.4925 6.4925 8.9718 8.9718 9.8943 9.8943
9.9633 9.9633 10.1487 10.1487 10.3316 10.3316 10.4474 10.4474
10.8833 10.8833 10.9577 10.9578 11.2998 11.2998
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2500-0.5000 0.1708 ( 10818 PWs) bands (ev):
-25.9949 -25.9949 -25.9942 -25.9942 -22.4293 -22.4293 -22.4048 -22.4048
-21.4462 -21.4462 -21.4433 -21.4433 -21.3781 -21.3781 -21.3423 -21.3423
-21.2980 -21.2980 -21.2952 -21.2952 -20.6086 -20.6086 -20.6062 -20.6062
-20.5701 -20.5701 -20.5599 -20.5599 -9.7051 -9.7051 -9.6913 -9.6913
-9.4639 -9.4639 -9.4480 -9.4480 -9.4180 -9.4180 -9.4069 -9.4069
-7.4794 -7.4794 -7.4661 -7.4661 -4.6844 -4.6844 -4.6494 -4.6494
-4.5023 -4.5023 -4.4656 -4.4656 -4.3826 -4.3826 -4.3571 -4.3571
-2.8777 -2.8777 -2.7480 -2.7480 -2.7343 -2.7343 -2.6894 -2.6894
-2.5261 -2.5261 -2.4784 -2.4784 -2.2909 -2.2909 -2.2833 -2.2833
-2.1928 -2.1928 -2.1767 -2.1767 -2.1151 -2.1151 -2.0937 -2.0937
-1.9195 -1.9195 -1.8646 -1.8646 -1.8419 -1.8419 -1.8087 -1.8087
-1.7439 -1.7439 -1.6588 -1.6588 -1.6472 -1.6472 -1.6280 -1.6280
-1.5939 -1.5939 -1.4650 -1.4650 -1.1704 -1.1704 -1.1215 -1.1215
-1.1052 -1.1052 -1.0890 -1.0890 -1.0788 -1.0788 -1.0339 -1.0339
6.2679 6.2679 6.4164 6.4164 9.1306 9.1306 9.5753 9.5753
10.0426 10.0426 10.0672 10.0672 10.3833 10.3833 10.6053 10.6053
10.8661 10.8661 10.9247 10.9247 11.4693 11.4693
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.0000 ( 10848 PWs) bands (ev):
-25.9949 -25.9949 -25.9937 -25.9937 -22.4244 -22.4244 -22.3745 -22.3745
-21.4502 -21.4502 -21.4489 -21.4489 -21.3932 -21.3932 -21.3212 -21.3212
-21.3031 -21.3031 -21.2932 -21.2932 -20.6139 -20.6139 -20.6138 -20.6138
-20.5941 -20.5941 -20.5680 -20.5680 -9.6937 -9.6937 -9.6827 -9.6827
-9.4451 -9.4451 -9.4289 -9.4289 -9.4163 -9.4163 -9.4115 -9.4115
-7.5136 -7.5136 -7.5120 -7.5120 -4.7171 -4.7171 -4.6621 -4.6621
-4.5063 -4.5063 -4.4569 -4.4569 -4.3210 -4.3210 -4.2671 -4.2671
-2.9172 -2.9172 -2.8062 -2.8062 -2.8049 -2.8049 -2.5959 -2.5959
-2.3471 -2.3471 -2.2729 -2.2729 -2.2485 -2.2485 -2.2194 -2.2194
-2.2049 -2.2049 -2.1844 -2.1844 -2.1811 -2.1811 -2.1781 -2.1781
-2.0807 -2.0807 -2.0635 -2.0635 -2.0557 -2.0557 -1.7637 -1.7637
-1.7241 -1.7241 -1.6720 -1.6720 -1.6045 -1.6045 -1.5501 -1.5501
-1.5448 -1.5448 -1.3550 -1.3550 -1.1908 -1.1908 -1.1754 -1.1754
-1.1471 -1.1471 -1.1418 -1.1418 -1.0271 -1.0271 -1.0104 -1.0104
6.2739 6.2739 6.5559 6.5559 9.8188 9.8188 9.9145 9.9145
10.1013 10.1013 10.1895 10.1895 10.4944 10.4944 10.5948 10.5948
10.8484 10.8484 11.1150 11.1150 11.1275 11.1275
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k =-0.5000-0.5000 0.1708 ( 10780 PWs) bands (ev):
-25.9945 -25.9945 -25.9940 -25.9940 -22.4125 -22.4125 -22.3876 -22.3876
-21.4490 -21.4490 -21.4486 -21.4486 -21.3743 -21.3743 -21.3370 -21.3370
-21.3022 -21.3022 -21.2982 -21.2982 -20.6138 -20.6138 -20.6138 -20.6138
-20.5872 -20.5872 -20.5742 -20.5742 -9.6912 -9.6912 -9.6858 -9.6858
-9.4418 -9.4418 -9.4342 -9.4342 -9.4134 -9.4134 -9.4116 -9.4116
-7.5135 -7.5135 -7.5127 -7.5127 -4.6913 -4.6913 -4.6624 -4.6624
-4.4997 -4.4997 -4.4779 -4.4779 -4.3172 -4.3172 -4.2887 -4.2887
-2.8536 -2.8536 -2.7980 -2.7980 -2.7962 -2.7962 -2.6923 -2.6923
-2.3306 -2.3306 -2.2938 -2.2938 -2.2601 -2.2601 -2.2305 -2.2305
-2.2281 -2.2281 -2.2138 -2.2138 -2.2056 -2.2056 -2.1948 -2.1948
-2.0634 -2.0634 -2.0567 -2.0567 -1.8859 -1.8859 -1.7838 -1.7838
-1.6935 -1.6935 -1.6369 -1.6369 -1.6104 -1.6104 -1.5605 -1.5605
-1.5558 -1.5558 -1.4427 -1.4427 -1.1810 -1.1810 -1.1676 -1.1676
-1.1232 -1.1232 -1.1143 -1.1143 -1.0513 -1.0513 -1.0373 -1.0373
6.3443 6.3443 6.4854 6.4854 9.9178 9.9178 10.0197 10.0197
10.0964 10.0964 10.3044 10.3044 10.3456 10.3456 10.5250 10.5250
10.5385 10.5385 11.1801 11.1801 11.3660 11.3668
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 2.1163 ev
! total energy = -742.84130279 Ry
Harris-Foulkes estimate = -742.84130240 Ry
estimated scf accuracy < 8.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -417.15136058 Ry
hartree contribution = 264.81840087 Ry
xc contribution = -163.31038730 Ry
ewald contribution = -427.19795578 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 11 iterations
Writing output data file KSbF6.save
init_run : 2.55s CPU 2.69s WALL ( 1 calls)
electrons : 87.90s CPU 88.86s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.06s CPU 2.13s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 76.19s CPU 76.96s WALL ( 11 calls)
sum_band : 10.44s CPU 10.57s WALL ( 11 calls)
v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls)
v_h : 0.01s CPU 0.01s WALL ( 12 calls)
v_xc : 0.07s CPU 0.08s WALL ( 12 calls)
newd : 1.16s CPU 1.19s WALL ( 12 calls)
mix_rho : 0.06s CPU 0.06s WALL ( 11 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.12s WALL ( 276 calls)
cegterg : 74.74s CPU 75.50s WALL ( 132 calls)
Called by sum_band:
sum_band:bec : 0.86s CPU 0.86s WALL ( 132 calls)
addusdens : 0.81s CPU 0.81s WALL ( 11 calls)
Called by *egterg:
h_psi : 44.79s CPU 45.46s WALL ( 594 calls)
s_psi : 3.74s CPU 3.69s WALL ( 594 calls)
g_psi : 0.04s CPU 0.06s WALL ( 450 calls)
cdiaghg : 20.15s CPU 20.25s WALL ( 582 calls)
cegterg:over : 3.32s CPU 3.27s WALL ( 450 calls)
cegterg:upda : 2.05s CPU 2.04s WALL ( 450 calls)
cegterg:last : 0.80s CPU 0.81s WALL ( 132 calls)
cdiaghg:chol : 0.80s CPU 0.90s WALL ( 582 calls)
cdiaghg:inve : 0.68s CPU 0.71s WALL ( 582 calls)
cdiaghg:para : 1.48s CPU 1.46s WALL ( 1164 calls)
Called by h_psi:
h_psi:vloc : 38.19s CPU 38.93s WALL ( 594 calls)
h_psi:vnl : 6.51s CPU 6.45s WALL ( 594 calls)
add_vuspsi : 3.09s CPU 3.18s WALL ( 594 calls)
General routines
calbec : 4.64s CPU 4.45s WALL ( 726 calls)
fft : 0.19s CPU 0.20s WALL ( 356 calls)
ffts : 0.05s CPU 0.04s WALL ( 92 calls)
fftw : 43.71s CPU 44.54s WALL ( 227988 calls)
interpolate : 0.09s CPU 0.09s WALL ( 92 calls)
Parallel routines
fft_scatter : 27.72s CPU 28.35s WALL ( 228436 calls)
PWSCF : 1m36.65s CPU 1m40.57s WALL
This run was terminated on: 20: 2:59 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=