Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:27
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 Ni.rel-pbe-n-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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 46 26 7 2402 1049 155
Max 48 27 8 2407 1075 162
Sum 3357 1941 545 173033 76439 11295
bravais-lattice index = 14
lattice parameter (alat) = 11.3969 a.u.
unit-cell volume = 1756.4893 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 98.00
number of Kohn-Sham states= 118
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 11.396937 celldm(2)= 1.000000 celldm(3)= 1.186536
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 1.186536 )
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 0.842789 )
PseudoPot. # 1 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for 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. # 3 for Ni read from file:
/users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578
Pseudo is Ultrasoft + core correction, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1195 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
O 6.00 15.99940 O( 1.00)
K 9.00 39.09830 K( 1.00)
Ni 10.00 58.69340 Ni( 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 =( -0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5932681 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 )
( 0 -1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5932681 )
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 =( -0.5000000 )
( 1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5932681 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 )
( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5932681 )
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 =( -0.5000000 )
( 0 -1 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5932681 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 )
( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -0.5932681 )
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 =( -0.5000000 )
( -1 0 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 )
( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5932681 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 )
( 1 0 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 )
( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.5932681 )
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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2106973), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 -0.4213946), wk = 0.0100000
k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000
k( 5) = ( 0.0000000 0.2000000 0.2106973), wk = 0.0800000
k( 6) = ( 0.0000000 0.2000000 -0.4213946), wk = 0.0400000
k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000
k( 8) = ( 0.0000000 0.4000000 0.2106973), wk = 0.0800000
k( 9) = ( 0.0000000 0.4000000 -0.4213946), wk = 0.0400000
k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000
k( 11) = ( 0.2000000 0.2000000 0.2106973), wk = 0.0800000
k( 12) = ( 0.2000000 0.2000000 -0.4213946), wk = 0.0400000
k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000
k( 14) = ( 0.2000000 0.4000000 0.2106973), wk = 0.1600000
k( 15) = ( 0.2000000 0.4000000 -0.4213946), wk = 0.0800000
k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000
k( 17) = ( 0.4000000 0.4000000 0.2106973), wk = 0.0800000
k( 18) = ( 0.4000000 0.4000000 -0.4213946), wk = 0.0400000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000
k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0400000
k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0800000
k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000
k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0400000
k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0800000
k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000
k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0400000
k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0800000
k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000
k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000
k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1600000
k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0800000
k( 16) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0400000
k( 17) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0800000
k( 18) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0400000
Dense grid: 173033 G-vectors FFT dimensions: ( 72, 72, 80)
Smooth grid: 76439 G-vectors FFT dimensions: ( 50, 50, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.51 Mb ( 284, 118)
NL pseudopotentials 0.71 Mb ( 142, 328)
Each V/rho on FFT grid 0.16 Mb ( 10368)
Each G-vector array 0.02 Mb ( 2405)
G-vector shells 0.01 Mb ( 1202)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.05 Mb ( 284, 472)
Each subspace H/S matrix 0.09 Mb ( 78, 78)
Each <psi_i|beta_j> matrix 1.18 Mb ( 328, 2, 118)
Arrays for rho mixing 1.27 Mb ( 10368, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 97.88650, renormalised to 98.00000
Starting wfc are 164 randomized atomic wfcs
total cpu time spent up to now is 11.8 secs
per-process dynamical memory: 64.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.1
total cpu time spent up to now is 23.7 secs
total energy = -681.59000720 Ry
Harris-Foulkes estimate = -684.53571089 Ry
estimated scf accuracy < 3.69088401 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-03, avg # of iterations = 5.8
total cpu time spent up to now is 40.6 secs
total energy = -676.82533159 Ry
Harris-Foulkes estimate = -687.43748619 Ry
estimated scf accuracy < 42.99010690 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-03, avg # of iterations = 4.1
total cpu time spent up to now is 54.0 secs
total energy = -683.09462072 Ry
Harris-Foulkes estimate = -685.51578013 Ry
estimated scf accuracy < 10.08606185 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.77E-03, avg # of iterations = 3.0
total cpu time spent up to now is 63.5 secs
total energy = -683.74601890 Ry
Harris-Foulkes estimate = -683.79199261 Ry
estimated scf accuracy < 1.02697290 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.05E-03, avg # of iterations = 3.0
total cpu time spent up to now is 72.8 secs
total energy = -683.66905373 Ry
Harris-Foulkes estimate = -683.81596338 Ry
estimated scf accuracy < 0.73435743 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.49E-04, avg # of iterations = 1.0
total cpu time spent up to now is 80.9 secs
total energy = -683.69886030 Ry
Harris-Foulkes estimate = -683.71095841 Ry
estimated scf accuracy < 0.23086768 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.36E-04, avg # of iterations = 3.4
total cpu time spent up to now is 91.2 secs
total energy = -683.69468604 Ry
Harris-Foulkes estimate = -683.71614159 Ry
estimated scf accuracy < 0.19565324 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.00E-04, avg # of iterations = 2.4
total cpu time spent up to now is 99.8 secs
total energy = -683.69628805 Ry
Harris-Foulkes estimate = -683.70627480 Ry
estimated scf accuracy < 0.08288824 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.46E-05, avg # of iterations = 4.5
total cpu time spent up to now is 109.8 secs
total energy = -683.68935928 Ry
Harris-Foulkes estimate = -683.69952781 Ry
estimated scf accuracy < 0.04357817 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.45E-05, avg # of iterations = 2.9
total cpu time spent up to now is 118.6 secs
total energy = -683.69053176 Ry
Harris-Foulkes estimate = -683.69286544 Ry
estimated scf accuracy < 0.00820739 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.37E-06, avg # of iterations = 5.6
total cpu time spent up to now is 131.5 secs
total energy = -683.69263811 Ry
Harris-Foulkes estimate = -683.69265892 Ry
estimated scf accuracy < 0.00033602 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.43E-07, avg # of iterations = 5.7
total cpu time spent up to now is 144.9 secs
total energy = -683.69276059 Ry
Harris-Foulkes estimate = -683.69273957 Ry
estimated scf accuracy < 0.00026075 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.66E-07, avg # of iterations = 2.3
total cpu time spent up to now is 153.4 secs
total energy = -683.69268450 Ry
Harris-Foulkes estimate = -683.69278585 Ry
estimated scf accuracy < 0.00033222 Ry
iteration # 14 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.66E-07, avg # of iterations = 1.6
total cpu time spent up to now is 161.2 secs
total energy = -683.69269072 Ry
Harris-Foulkes estimate = -683.69270710 Ry
estimated scf accuracy < 0.00006720 Ry
iteration # 15 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.86E-08, avg # of iterations = 3.2
total cpu time spent up to now is 171.6 secs
total energy = -683.69270756 Ry
Harris-Foulkes estimate = -683.69270768 Ry
estimated scf accuracy < 0.00000034 Ry
iteration # 16 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-10, avg # of iterations = 4.8
total cpu time spent up to now is 185.7 secs
total energy = -683.69270828 Ry
Harris-Foulkes estimate = -683.69270814 Ry
estimated scf accuracy < 0.00000093 Ry
iteration # 17 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-10, avg # of iterations = 2.7
total cpu time spent up to now is 194.1 secs
total energy = -683.69270817 Ry
Harris-Foulkes estimate = -683.69270831 Ry
estimated scf accuracy < 0.00000146 Ry
iteration # 18 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-10, avg # of iterations = 1.0
total cpu time spent up to now is 201.6 secs
total energy = -683.69270802 Ry
Harris-Foulkes estimate = -683.69270818 Ry
estimated scf accuracy < 0.00000102 Ry
iteration # 19 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-10, avg # of iterations = 2.1
total cpu time spent up to now is 209.6 secs
total energy = -683.69270792 Ry
Harris-Foulkes estimate = -683.69270804 Ry
estimated scf accuracy < 0.00000046 Ry
iteration # 20 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.50E-10, avg # of iterations = 3.0
total cpu time spent up to now is 219.7 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9573 PWs) bands (ev):
-25.2646 -25.2646 -25.2541 -25.2541 -24.7481 -24.7481 -24.7454 -24.7454
-24.7157 -24.7157 -24.7047 -24.7047 -11.7816 -11.7816 -11.6722 -11.6722
-11.5541 -11.5541 -11.5515 -11.5515 -9.0900 -9.0900 -9.0543 -9.0543
-8.8147 -8.8147 -8.8130 -8.8130 -8.5849 -8.5849 -8.5653 -8.5653
-8.5289 -8.5289 -8.4301 -8.4301 -8.3157 -8.3157 -8.2701 -8.2701
-8.2581 -8.2581 -8.2175 -8.2175 -8.1839 -8.1839 -8.1108 -8.1108
-8.1000 -8.1000 -8.0174 -8.0174 -7.9933 -7.9933 -7.9789 -7.9789
0.8669 0.8669 0.9346 0.9346 2.0094 2.0094 2.3082 2.3082
2.3173 2.3173 2.3582 2.3582 2.7037 2.7037 3.0616 3.0616
3.0678 3.0678 3.1515 3.1515 3.1722 3.1722 3.1747 3.1747
4.0275 4.0275 4.3941 4.3941 4.8317 4.8317 4.8664 4.8664
5.0250 5.0250 5.0451 5.0451 5.7025 5.7025 5.8364 5.8364
5.8741 5.8741 5.9173 5.9173 7.3486 7.3486 8.4398 8.4398
8.4660 8.4660 8.4745 8.4745 8.9154 8.9154 9.0633 9.0633
9.7536 9.7536 9.8873 9.8873 10.5010 10.5010
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 0.9839 0.9839
0.7923 0.7923 0.1380 0.1380 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2107 ( 9586 PWs) bands (ev):
-25.2630 -25.2630 -25.2556 -25.2556 -24.7435 -24.7435 -24.7395 -24.7395
-24.7205 -24.7205 -24.7107 -24.7107 -11.7651 -11.7651 -11.6878 -11.6878
-11.5531 -11.5531 -11.5512 -11.5512 -9.0901 -9.0901 -9.0658 -9.0658
-8.8178 -8.8178 -8.8175 -8.8175 -8.5605 -8.5605 -8.5403 -8.5403
-8.5225 -8.5225 -8.4023 -8.4023 -8.3140 -8.3140 -8.2831 -8.2831
-8.2830 -8.2830 -8.1882 -8.1882 -8.1666 -8.1666 -8.0996 -8.0996
-8.0969 -8.0969 -8.0410 -8.0410 -8.0321 -8.0321 -8.0171 -8.0171
0.8789 0.8789 0.9267 0.9267 2.0664 2.0664 2.2965 2.2965
2.3185 2.3185 2.3281 2.3281 2.7150 2.7150 2.9844 2.9844
3.0814 3.0814 3.0841 3.0841 3.1575 3.1575 3.1578 3.1578
4.2563 4.2563 4.4461 4.4461 4.8460 4.8460 4.8707 4.8707
5.0351 5.0351 5.0497 5.0497 5.7272 5.7272 5.8223 5.8223
5.8739 5.8739 5.9041 5.9041 7.3250 7.3250 8.1253 8.1253
8.4837 8.4837 8.4900 8.4900 8.8482 8.8482 9.0112 9.0112
9.8635 9.8635 10.0170 10.0170 10.6778 10.6786
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 0.9942 0.9942
0.7955 0.7955 0.2962 0.2962 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.0000-0.4214 ( 9598 PWs) bands (ev):
-25.2592 -25.2592 -25.2592 -25.2592 -24.7321 -24.7321 -24.7321 -24.7321
-24.7252 -24.7252 -24.7252 -24.7252 -11.7260 -11.7260 -11.7260 -11.7260
-11.5515 -11.5515 -11.5515 -11.5515 -9.0836 -9.0836 -9.0836 -9.0836
-8.8213 -8.8213 -8.8213 -8.8213 -8.5468 -8.5468 -8.5468 -8.5468
-8.4112 -8.4112 -8.4112 -8.4112 -8.3422 -8.3422 -8.3422 -8.3422
-8.1987 -8.1987 -8.1987 -8.1987 -8.1173 -8.1173 -8.1173 -8.1173
-8.0990 -8.0990 -8.0990 -8.0990 -8.0551 -8.0551 -8.0551 -8.0551
0.9048 0.9048 0.9048 0.9048 2.1931 2.1931 2.1931 2.1931
2.3199 2.3199 2.3199 2.3199 2.7918 2.7918 2.7918 2.7918
3.1196 3.1196 3.1196 3.1196 3.1228 3.1228 3.1228 3.1228
4.4749 4.4749 4.4749 4.4749 4.8691 4.8691 4.8691 4.8691
5.0510 5.0510 5.0510 5.0510 5.7806 5.7806 5.7806 5.7806
5.8819 5.8819 5.8819 5.8819 7.5229 7.5229 7.5229 7.5229
8.5043 8.5043 8.5043 8.5043 8.9689 8.9689 8.9689 8.9689
9.9682 9.9682 9.9682 9.9682 10.5873 10.5873
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 0.9997 0.9997 0.9997 0.9997
0.6824 0.6824 0.6824 0.6824 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2000-0.0000 ( 9563 PWs) bands (ev):
-25.2628 -25.2628 -25.2543 -25.2543 -24.7488 -24.7488 -24.7467 -24.7467
-24.7145 -24.7145 -24.7057 -24.7057 -11.8243 -11.8243 -11.7521 -11.7521
-11.4893 -11.4893 -11.4737 -11.4737 -9.0883 -9.0883 -9.0596 -9.0596
-8.8344 -8.8344 -8.8281 -8.8281 -8.5616 -8.5616 -8.5532 -8.5532
-8.5264 -8.5264 -8.4368 -8.4368 -8.3009 -8.3009 -8.2809 -8.2809
-8.2772 -8.2772 -8.1983 -8.1983 -8.1857 -8.1857 -8.1126 -8.1126
-8.0985 -8.0985 -8.0400 -8.0400 -7.9939 -7.9939 -7.9841 -7.9841
0.9672 0.9672 1.0265 1.0265 2.0552 2.0552 2.2858 2.2858
2.2973 2.2973 2.3475 2.3475 2.7779 2.7779 2.9325 2.9325
2.9671 2.9671 3.0790 3.0790 3.0830 3.0830 3.1385 3.1385
4.1475 4.1475 4.4185 4.4185 4.8380 4.8380 4.8663 4.8663
5.0272 5.0272 5.0444 5.0444 5.7395 5.7395 5.8374 5.8374
5.8752 5.8752 5.9185 5.9185 7.3991 7.3991 8.0651 8.0651
8.5978 8.5978 8.9917 8.9917 9.0176 9.0176 9.1082 9.1082
9.8788 9.8788 9.8868 9.8868 10.3734 10.3734
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 0.9827 0.9827
0.7792 0.7792 0.1271 0.1271 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2000 0.2107 ( 9573 PWs) bands (ev):
-25.2615 -25.2615 -25.2555 -25.2555 -24.7439 -24.7439 -24.7407 -24.7407
-24.7197 -24.7197 -24.7118 -24.7118 -11.8125 -11.8125 -11.7613 -11.7613
-11.4872 -11.4872 -11.4763 -11.4763 -9.0867 -9.0867 -9.0669 -9.0669
-8.8345 -8.8345 -8.8306 -8.8306 -8.5574 -8.5574 -8.5393 -8.5393
-8.5013 -8.5013 -8.4114 -8.4114 -8.3204 -8.3204 -8.2959 -8.2959
-8.2649 -8.2649 -8.1778 -8.1778 -8.1664 -8.1664 -8.1102 -8.1102
-8.0979 -8.0979 -8.0553 -8.0553 -8.0383 -8.0383 -8.0169 -8.0169
0.9777 0.9777 1.0197 1.0197 2.1030 2.1030 2.2765 2.2765
2.2952 2.2952 2.3324 2.3324 2.7749 2.7749 2.9006 2.9006
2.9754 2.9754 3.0207 3.0207 3.0859 3.0859 3.1200 3.1200
4.3121 4.3121 4.4637 4.4637 4.8500 4.8500 4.8704 4.8704
5.0353 5.0353 5.0486 5.0486 5.7592 5.7592 5.8297 5.8297
5.8802 5.8802 5.9114 5.9114 7.4022 7.4022 7.9754 7.9754
8.5217 8.5217 8.6432 8.6432 8.9839 8.9839 9.1690 9.1690
9.8889 9.8889 10.1108 10.1108 10.5000 10.5001
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 0.9999 0.9999 0.9901 0.9901
0.7091 0.7091 0.1975 0.1975 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.2000-0.4214 ( 9580 PWs) bands (ev):
-25.2584 -25.2584 -25.2584 -25.2584 -24.7319 -24.7319 -24.7319 -24.7319
-24.7262 -24.7262 -24.7262 -24.7262 -11.7857 -11.7857 -11.7853 -11.7853
-11.4828 -11.4828 -11.4812 -11.4812 -9.0806 -9.0806 -9.0788 -9.0788
-8.8351 -8.8351 -8.8331 -8.8331 -8.5460 -8.5460 -8.5453 -8.5453
-8.4209 -8.4209 -8.4019 -8.4019 -8.3594 -8.3594 -8.3250 -8.3250
-8.1966 -8.1966 -8.1952 -8.1952 -8.1289 -8.1289 -8.1062 -8.1062
-8.1049 -8.1049 -8.0921 -8.0921 -8.0752 -8.0752 -8.0585 -8.0585
1.0004 1.0004 1.0007 1.0007 2.1982 2.1982 2.2103 2.2103
2.3025 2.3025 2.3174 2.3174 2.8026 2.8026 2.8131 2.8131
2.9884 2.9884 2.9901 2.9901 3.0933 3.0933 3.1069 3.1069
4.4788 4.4788 4.4920 4.4920 4.8657 4.8657 4.8740 4.8740
5.0467 5.0467 5.0524 5.0524 5.8008 5.8008 5.8013 5.8013
5.8873 5.8873 5.9040 5.9040 7.5783 7.5783 7.5807 7.5807
8.4693 8.4693 8.4799 8.4799 9.1159 9.1159 9.1193 9.1193
10.0107 10.0107 10.0158 10.0158 10.5086 10.5086
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 0.9988 0.9988 0.9988 0.9988
0.5914 0.5914 0.2978 0.2978 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.4000-0.0000 ( 9541 PWs) bands (ev):
-25.2588 -25.2588 -25.2555 -25.2555 -24.7497 -24.7497 -24.7489 -24.7489
-24.7118 -24.7118 -24.7084 -24.7084 -11.8606 -11.8606 -11.8351 -11.8351
-11.4092 -11.4092 -11.4016 -11.4016 -9.0825 -9.0825 -9.0717 -9.0717
-8.8575 -8.8575 -8.8530 -8.8530 -8.5473 -8.5473 -8.5405 -8.5405
-8.4774 -8.4774 -8.4503 -8.4503 -8.3247 -8.3247 -8.3171 -8.3171
-8.2494 -8.2494 -8.2072 -8.2072 -8.1555 -8.1555 -8.1223 -8.1223
-8.0964 -8.0964 -8.0777 -8.0777 -7.9938 -7.9938 -7.9905 -7.9905
1.1696 1.1696 1.1970 1.1970 2.1624 2.1624 2.2525 2.2525
2.2673 2.2673 2.2905 2.2905 2.7120 2.7120 2.7304 2.7304
2.9277 2.9277 2.9685 2.9685 2.9820 2.9820 3.0669 3.0669
4.3375 4.3375 4.4294 4.4294 4.8510 4.8510 4.8619 4.8619
5.0333 5.0333 5.0405 5.0405 5.8027 5.8027 5.8311 5.8311
5.8873 5.8873 5.9121 5.9121 7.5593 7.5593 7.7933 7.7933
8.9008 8.9008 9.2179 9.2179 9.2187 9.2187 9.2308 9.2308
10.0636 10.0636 10.1646 10.1646 10.3332 10.3332
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 0.9986 0.9986 0.9891 0.9891
0.5912 0.5912 0.1896 0.1896 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.4000 0.2107 ( 9548 PWs) bands (ev):
-25.2582 -25.2582 -25.2559 -25.2559 -24.7442 -24.7442 -24.7430 -24.7430
-24.7174 -24.7174 -24.7144 -24.7144 -11.8557 -11.8557 -11.8377 -11.8377
-11.4083 -11.4083 -11.4027 -11.4027 -9.0796 -9.0796 -9.0720 -9.0720
-8.8551 -8.8551 -8.8520 -8.8520 -8.5454 -8.5454 -8.5383 -8.5383
-8.4660 -8.4660 -8.4228 -8.4228 -8.3460 -8.3460 -8.3145 -8.3145
-8.2312 -8.2312 -8.1920 -8.1920 -8.1480 -8.1480 -8.1295 -8.1295
-8.0959 -8.0959 -8.0807 -8.0807 -8.0401 -8.0401 -8.0177 -8.0177
1.1750 1.1750 1.1943 1.1943 2.1809 2.1809 2.2389 2.2389
2.2769 2.2769 2.3169 2.3169 2.7004 2.7004 2.7194 2.7194
2.8645 2.8645 2.9044 2.9044 3.0474 3.0474 3.0984 3.0984
4.4122 4.4122 4.4711 4.4711 4.8565 4.8565 4.8684 4.8684
5.0365 5.0365 5.0464 5.0464 5.8145 5.8145 5.8372 5.8372
5.8997 5.8997 5.9188 5.9188 7.5714 7.5714 7.7670 7.7670
8.7100 8.7100 8.8315 8.8315 9.1605 9.1605 9.2464 9.2464
10.0466 10.0466 10.2358 10.2358 10.3572 10.3572
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 0.9967 0.9967 0.9829 0.9829
0.3672 0.3672 0.1252 0.1252 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 0.4000-0.4214 ( 9546 PWs) bands (ev):
-25.2570 -25.2570 -25.2570 -25.2570 -24.7315 -24.7315 -24.7315 -24.7315
-24.7282 -24.7282 -24.7282 -24.7282 -11.8459 -11.8459 -11.8451 -11.8451
-11.4069 -11.4069 -11.4044 -11.4044 -9.0762 -9.0762 -9.0731 -9.0731
-8.8539 -8.8539 -8.8498 -8.8498 -8.5417 -8.5417 -8.5366 -8.5366
-8.4498 -8.4498 -8.3966 -8.3966 -8.3552 -8.3552 -8.3169 -8.3169
-8.2016 -8.2016 -8.1975 -8.1975 -8.1275 -8.1275 -8.1193 -8.1193
-8.1080 -8.1080 -8.0891 -8.0891 -8.0771 -8.0771 -8.0689 -8.0689
1.1856 1.1856 1.1863 1.1863 2.2025 2.2025 2.2231 2.2231
2.3034 2.3034 2.3281 2.3281 2.6928 2.6928 2.6950 2.6950
2.8418 2.8418 2.8555 2.8555 3.0888 3.0888 3.1073 3.1073
4.4869 4.4869 4.5090 4.5090 4.8627 4.8627 4.8776 4.8776
5.0424 5.0424 5.0534 5.0534 5.8306 5.8306 5.8405 5.8405
5.9123 5.9123 5.9305 5.9305 7.6353 7.6353 7.6383 7.6383
8.5478 8.5478 8.5629 8.5629 9.2125 9.2125 9.2148 9.2148
10.1101 10.1101 10.1149 10.1149 10.4560 10.4583
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 0.9894 0.9894 0.9783 0.9783
0.1876 0.1876 0.0570 0.0570 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.2000 0.2000-0.0000 ( 9561 PWs) bands (ev):
-25.2611 -25.2611 -25.2542 -25.2542 -24.7495 -24.7495 -24.7479 -24.7479
-24.7137 -24.7137 -24.7066 -24.7066 -11.8556 -11.8556 -11.7280 -11.7280
-11.5437 -11.5437 -11.4059 -11.4059 -9.0854 -9.0854 -9.0616 -9.0616
-8.8517 -8.8517 -8.8420 -8.8420 -8.5615 -8.5615 -8.5274 -8.5274
-8.5076 -8.5076 -8.4360 -8.4360 -8.3030 -8.3030 -8.2919 -8.2919
-8.2702 -8.2702 -8.1866 -8.1866 -8.1819 -8.1819 -8.1149 -8.1149
-8.1010 -8.1010 -8.0615 -8.0615 -7.9970 -7.9970 -7.9902 -7.9902
0.9006 0.9006 1.1844 1.1844 2.0972 2.0972 2.2620 2.2620
2.2690 2.2690 2.3425 2.3425 2.6916 2.6916 2.8508 2.8508
3.0157 3.0157 3.0249 3.0249 3.1261 3.1261 3.1397 3.1397
4.2288 4.2288 4.4237 4.4237 4.8403 4.8403 4.8649 4.8649
5.0232 5.0232 5.0430 5.0430 5.7564 5.7564 5.8335 5.8335
5.8684 5.8684 5.9190 5.9190 7.4009 7.4009 8.2930 8.2930
8.4491 8.4491 9.1203 9.1203 9.1696 9.1696 9.1732 9.1732
9.9132 9.9132 9.9870 9.9870 10.2579 10.3927
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 0.9869 0.9869
0.8530 0.8530 0.1237 0.1237 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.2000 0.2000 0.2107 ( 9571 PWs) bands (ev):
-25.2601 -25.2601 -25.2552 -25.2552 -24.7444 -24.7444 -24.7418 -24.7418
-24.7190 -24.7190 -24.7126 -24.7126 -11.8503 -11.8503 -11.7315 -11.7315
-11.5428 -11.5428 -11.4064 -11.4064 -9.0825 -9.0825 -9.0663 -9.0663
-8.8491 -8.8491 -8.8422 -8.8422 -8.5596 -8.5596 -8.5208 -8.5208
-8.4813 -8.4813 -8.4131 -8.4131 -8.3287 -8.3287 -8.3034 -8.3034
-8.2505 -8.2505 -8.1735 -8.1735 -8.1630 -8.1630 -8.1181 -8.1181
-8.0994 -8.0994 -8.0716 -8.0716 -8.0386 -8.0386 -8.0218 -8.0218
0.9033 0.9033 1.1849 1.1849 2.1336 2.1336 2.2562 2.2562
2.2662 2.2662 2.3293 2.3293 2.6983 2.6983 2.8353 2.8353
2.9828 2.9828 3.0199 3.0199 3.1233 3.1233 3.1250 3.1250
4.3562 4.3562 4.4678 4.4678 4.8508 4.8508 4.8692 4.8692
5.0321 5.0321 5.0468 5.0468 5.7683 5.7683 5.8298 5.8298
5.8692 5.8692 5.9181 5.9181 7.4379 7.4379 8.1236 8.1236
8.4696 8.4696 8.7387 8.7387 9.0602 9.0602 9.2646 9.2646
9.8760 9.8760 10.1878 10.1878 10.2194 10.2194
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 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9900 0.9900
0.8452 0.8452 0.1307 0.1307 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.2000 0.2000-0.4214 ( 9562 PWs) bands (ev):
-25.2576 -25.2576 -25.2576 -25.2576 -24.7320 -24.7320 -24.7317 -24.7317
-24.7274 -24.7274 -24.7271 -24.7271 -11.8447 -11.8447 -11.7353 -11.7353
-11.5419 -11.5419 -11.4069 -11.4069 -9.0763 -9.0763 -9.0743 -9.0743
-8.8469 -8.8469 -8.8425 -8.8425 -8.5574 -8.5574 -8.5183 -8.5183
-8.4214 -8.4214 -8.3918 -8.3918 -8.3716 -8.3716 -8.3215 -8.3215
-8.1994 -8.1994 -8.1806 -8.1806 -8.1329 -8.1329 -8.1280 -8.1280
-8.1029 -8.1029 -8.0895 -8.0895 -8.0784 -8.0784 -8.0613 -8.0613
0.9060 0.9060 1.1853 1.1853 2.1931 2.1931 2.2279 2.2279
2.2634 2.2634 2.3156 2.3156 2.7051 2.7051 2.8240 2.8240
2.9322 2.9322 3.0236 3.0236 3.1211 3.1211 3.1241 3.1241
4.4840 4.4840 4.5033 4.5033 4.8636 4.8636 4.8746 4.8746
5.0436 5.0436 5.0517 5.0517 5.7812 5.7812 5.8279 5.8279
5.8648 5.8648 5.9221 5.9221 7.5476 7.5476 7.7976 7.7976
8.4922 8.4922 8.5336 8.5336 9.0938 9.0938 9.2749 9.2749
9.8132 9.8132 10.0598 10.0598 10.2823 10.2823
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 0.9997 0.9997 0.9913 0.9913
0.8832 0.8832 0.1012 0.1012 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.2000 0.4000-0.0000 ( 9568 PWs) bands (ev):
-25.2576 -25.2576 -25.2550 -25.2550 -24.7506 -24.7506 -24.7499 -24.7499
-24.7115 -24.7115 -24.7088 -24.7088 -11.8526 -11.8526 -11.7922 -11.7922
-11.4754 -11.4754 -11.4036 -11.4036 -9.0781 -9.0781 -9.0687 -9.0687
-8.8717 -8.8717 -8.8662 -8.8662 -8.5330 -8.5330 -8.5091 -8.5091
-8.4587 -8.4587 -8.4388 -8.4388 -8.3351 -8.3351 -8.3209 -8.3209
-8.2358 -8.2358 -8.2014 -8.2014 -8.1451 -8.1451 -8.1204 -8.1204
-8.1096 -8.1096 -8.0987 -8.0987 -8.0001 -8.0001 -7.9979 -7.9979
0.9983 0.9983 1.1841 1.1841 2.1903 2.1903 2.2244 2.2244
2.2372 2.2372 2.2991 2.2991 2.6943 2.6943 2.9282 2.9282
2.9587 2.9587 2.9953 2.9953 3.0062 3.0062 3.1057 3.1057
4.3600 4.3600 4.4223 4.4223 4.8474 4.8474 4.8579 4.8579
5.0239 5.0239 5.0343 5.0343 5.7925 5.7925 5.8189 5.8189
5.8724 5.8724 5.9038 5.9038 7.6093 7.6093 8.0093 8.0093
8.8571 8.8571 9.2486 9.2486 9.3017 9.3017 9.3522 9.3522
10.0161 10.0162 10.1880 10.1881 10.2069 10.2069
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 0.9993 0.9993 0.9955 0.9955
0.8129 0.8129 0.3016 0.3016 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.2000 0.4000 0.2107 ( 9549 PWs) bands (ev):
-25.2572 -25.2572 -25.2553 -25.2553 -24.7449 -24.7449 -24.7440 -24.7440
-24.7172 -24.7172 -24.7148 -24.7148 -11.8504 -11.8504 -11.7927 -11.7927
-11.4749 -11.4749 -11.4036 -11.4036 -9.0743 -9.0743 -9.0681 -9.0681
-8.8664 -8.8664 -8.8622 -8.8622 -8.5337 -8.5337 -8.5060 -8.5060
-8.4486 -8.4486 -8.4188 -8.4188 -8.3502 -8.3502 -8.3213 -8.3213
-8.2212 -8.2212 -8.1895 -8.1895 -8.1472 -8.1472 -8.1357 -8.1357
-8.1004 -8.1004 -8.0903 -8.0903 -8.0418 -8.0418 -8.0252 -8.0252
1.0000 1.0000 1.1850 1.1850 2.1841 2.1841 2.2161 2.2161
2.2555 2.2555 2.3099 2.3099 2.7008 2.7008 2.8894 2.8894
2.9327 2.9327 2.9886 2.9886 3.0459 3.0459 3.1092 3.1092
4.4295 4.4295 4.4688 4.4688 4.8535 4.8535 4.8646 4.8646
5.0310 5.0310 5.0407 5.0407 5.7937 5.7937 5.8221 5.8221
5.8743 5.8743 5.9076 5.9076 7.6582 7.6582 7.9956 7.9956
8.6974 8.6974 8.9105 8.9105 9.2292 9.2292 9.2666 9.2666
9.8579 9.8579 9.9536 9.9536 10.4402 10.4403
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 0.9993 0.9993 0.9943 0.9943
0.7897 0.7897 0.2452 0.2452 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.2000 0.4000-0.4214 ( 9544 PWs) bands (ev):
-25.2562 -25.2562 -25.2562 -25.2562 -24.7317 -24.7317 -24.7313 -24.7313
-24.7293 -24.7293 -24.7289 -24.7289 -11.8481 -11.8481 -11.7933 -11.7933
-11.4744 -11.4744 -11.4036 -11.4036 -9.0701 -9.0701 -9.0680 -9.0680
-8.8616 -8.8616 -8.8578 -8.8578 -8.5341 -8.5341 -8.5028 -8.5028
-8.4373 -8.4373 -8.3997 -8.3997 -8.3556 -8.3556 -8.3224 -8.3224
-8.1996 -8.1996 -8.1843 -8.1843 -8.1511 -8.1511 -8.1310 -8.1310
-8.1029 -8.1029 -8.0922 -8.0922 -8.0797 -8.0797 -8.0625 -8.0625
1.0016 1.0016 1.1859 1.1859 2.1817 2.1817 2.2061 2.2061
2.2772 2.2772 2.3149 2.3149 2.7080 2.7080 2.8559 2.8559
2.9154 2.9154 2.9861 2.9861 3.0671 3.0671 3.1140 3.1140
4.4958 4.4958 4.5152 4.5152 4.8601 4.8601 4.8742 4.8742
5.0395 5.0395 5.0493 5.0493 5.7947 5.7947 5.8280 5.8280
5.8762 5.8762 5.9132 5.9132 7.7232 7.7232 7.8960 7.8960
8.5742 8.5742 8.6722 8.6722 9.2190 9.2190 9.2529 9.2529
9.7099 9.7099 9.7901 9.7901 10.5651 10.5651
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 0.9992 0.9992 0.9913 0.9913
0.7659 0.7659 0.1778 0.1778 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 9552 PWs) bands (ev):
-25.2554 -25.2554 -25.2544 -25.2544 -24.7519 -24.7519 -24.7517 -24.7517
-24.7106 -24.7106 -24.7096 -24.7096 -11.8003 -11.8003 -11.7496 -11.7496
-11.5302 -11.5302 -11.4713 -11.4713 -9.0703 -9.0703 -9.0665 -9.0665
-8.8891 -8.8891 -8.8862 -8.8862 -8.4839 -8.4839 -8.4710 -8.4710
-8.4244 -8.4244 -8.4064 -8.4064 -8.3668 -8.3668 -8.3422 -8.3422
-8.2104 -8.2104 -8.1955 -8.1955 -8.1444 -8.1444 -8.1405 -8.1405
-8.1222 -8.1222 -8.1109 -8.1109 -8.0087 -8.0087 -8.0079 -8.0079
0.9040 0.9040 0.9992 0.9992 2.1761 2.1761 2.1772 2.1772
2.2655 2.2655 2.3043 2.3043 2.8430 2.8430 2.8887 2.8887
3.0331 3.0331 3.1074 3.1074 3.1384 3.1384 3.1510 3.1510
4.3876 4.3876 4.4023 4.4023 4.8430 4.8430 4.8482 4.8482
5.0143 5.0143 5.0201 5.0201 5.7805 5.7805 5.7914 5.7914
5.8647 5.8647 5.8831 5.8831 7.9054 7.9054 8.2699 8.2699
8.7581 8.7581 9.1253 9.1253 9.5343 9.5343 9.6598 9.6599
9.9428 9.9428 9.9759 9.9759 10.0771 10.0771
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 0.9997 0.9997 0.9994 0.9994
0.8843 0.8843 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.4000 0.4000 0.2107 ( 9544 PWs) bands (ev):
-25.2552 -25.2552 -25.2545 -25.2545 -24.7459 -24.7459 -24.7456 -24.7456
-24.7167 -24.7167 -24.7158 -24.7158 -11.7996 -11.7996 -11.7503 -11.7503
-11.5287 -11.5287 -11.4705 -11.4705 -9.0659 -9.0659 -9.0635 -9.0635
-8.8809 -8.8809 -8.8785 -8.8785 -8.4855 -8.4855 -8.4641 -8.4641
-8.4207 -8.4207 -8.4122 -8.4122 -8.3624 -8.3624 -8.3399 -8.3399
-8.2099 -8.2099 -8.1947 -8.1947 -8.1570 -8.1570 -8.1474 -8.1474
-8.1013 -8.1013 -8.0945 -8.0945 -8.0445 -8.0445 -8.0362 -8.0362
0.9053 0.9053 1.0004 1.0004 2.1581 2.1581 2.1658 2.1658
2.2775 2.2775 2.3051 2.3051 2.8806 2.8806 2.9199 2.9199
3.0079 3.0079 3.1052 3.1052 3.1285 3.1285 3.1333 3.1333
4.4485 4.4485 4.4590 4.4590 4.8502 4.8502 4.8562 4.8562
5.0250 5.0250 5.0300 5.0300 5.7667 5.7667 5.7828 5.7828
5.8615 5.8615 5.8821 5.8821 7.9932 7.9932 8.3933 8.3933
8.5460 8.5460 8.9303 8.9303 9.3331 9.3331 9.3709 9.3709
9.6439 9.6439 9.6464 9.6464 10.5410 10.5411
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 0.9999 0.9999 0.9997 0.9997
0.9063 0.9063 0.6797 0.6797 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 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 = 0.4000 0.4000-0.4214 ( 9572 PWs) bands (ev):
-25.2549 -25.2549 -25.2549 -25.2549 -24.7318 -24.7318 -24.7311 -24.7311
-24.7310 -24.7310 -24.7303 -24.7303 -11.7989 -11.7989 -11.7511 -11.7511
-11.5271 -11.5271 -11.4697 -11.4697 -9.0614 -9.0614 -9.0606 -9.0606
-8.8727 -8.8727 -8.8705 -8.8705 -8.4883 -8.4883 -8.4558 -8.4558
-8.4312 -8.4312 -8.4123 -8.4123 -8.3490 -8.3490 -8.3335 -8.3335
-8.2020 -8.2020 -8.1913 -8.1913 -8.1583 -8.1583 -8.1453 -8.1453
-8.1082 -8.1082 -8.0965 -8.0965 -8.0754 -8.0754 -8.0592 -8.0592
0.9066 0.9066 1.0016 1.0016 2.1447 2.1447 2.1541 2.1541
2.2870 2.2870 2.3056 2.3056 2.9324 2.9324 2.9534 2.9534
2.9686 2.9686 3.0984 3.0984 3.1177 3.1177 3.1191 3.1191
4.5052 4.5052 4.5174 4.5174 4.8581 4.8581 4.8668 4.8668
5.0369 5.0369 5.0421 5.0421 5.7512 5.7512 5.7750 5.7750
5.8601 5.8601 5.8815 5.8815 8.0800 8.0800 8.2937 8.2937
8.5762 8.5762 8.7831 8.7831 9.2813 9.2813 9.3152 9.3152
9.3172 9.3172 9.3550 9.3550 10.7954 10.7955
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 0.9998 0.9998
0.9147 0.9147 0.6885 0.6885 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
the Fermi energy is 5.8923 ev
! total energy = -683.69270798 Ry
Harris-Foulkes estimate = -683.69270799 Ry
estimated scf accuracy < 7.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -280.18676873 Ry
hartree contribution = 195.72980386 Ry
xc contribution = -180.96863365 Ry
ewald contribution = -418.26501872 Ry
smearing contrib. (-TS) = -0.00209073 Ry
convergence has been achieved in 20 iterations
Writing output data file K3NiO2.save
init_run : 4.14s CPU 4.30s WALL ( 1 calls)
electrons : 206.00s CPU 207.96s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.69s CPU 3.77s WALL ( 1 calls)
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 176.75s CPU 178.35s WALL ( 20 calls)
sum_band : 26.08s CPU 26.36s WALL ( 20 calls)
v_of_rho : 0.24s CPU 0.22s WALL ( 21 calls)
v_h : 0.03s CPU 0.02s WALL ( 21 calls)
v_xc : 0.21s CPU 0.21s WALL ( 21 calls)
newd : 2.70s CPU 2.75s WALL ( 21 calls)
mix_rho : 0.18s CPU 0.21s WALL ( 20 calls)
Called by c_bands:
init_us_2 : 0.28s CPU 0.30s WALL ( 738 calls)
cegterg : 172.16s CPU 173.62s WALL ( 360 calls)
Called by sum_band:
sum_band:bec : 3.61s CPU 3.65s WALL ( 360 calls)
addusdens : 1.48s CPU 1.49s WALL ( 20 calls)
Called by *egterg:
h_psi : 95.24s CPU 96.67s WALL ( 1605 calls)
s_psi : 8.67s CPU 8.66s WALL ( 1605 calls)
g_psi : 0.13s CPU 0.11s WALL ( 1227 calls)
cdiaghg : 54.78s CPU 54.90s WALL ( 1587 calls)
cegterg:over : 6.90s CPU 6.92s WALL ( 1227 calls)
cegterg:upda : 3.64s CPU 3.64s WALL ( 1227 calls)
cegterg:last : 1.51s CPU 1.52s WALL ( 360 calls)
cdiaghg:chol : 2.11s CPU 2.04s WALL ( 1587 calls)
cdiaghg:inve : 1.49s CPU 1.52s WALL ( 1587 calls)
cdiaghg:para : 3.60s CPU 3.67s WALL ( 3174 calls)
Called by h_psi:
h_psi:vloc : 79.14s CPU 80.53s WALL ( 1605 calls)
h_psi:vnl : 15.94s CPU 15.99s WALL ( 1605 calls)
add_vuspsi : 8.04s CPU 8.07s WALL ( 1605 calls)
General routines
calbec : 11.04s CPU 11.05s WALL ( 1965 calls)
fft : 0.66s CPU 0.67s WALL ( 635 calls)
ffts : 0.08s CPU 0.08s WALL ( 164 calls)
fftw : 91.81s CPU 93.18s WALL ( 503224 calls)
interpolate : 0.26s CPU 0.27s WALL ( 164 calls)
Parallel routines
fft_scatter : 68.59s CPU 69.73s WALL ( 504023 calls)
PWSCF : 3m38.65s CPU 3m47.45s WALL
This run was terminated on: 5:47:14 1Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=