Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 3
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 36 processors
R & G space division: proc/nbgrp/npool/nimage = 36
Waiting for input...
Reading input from standard input
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized
file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per k-point group (pool) will be used
scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 32 18 5 1916 808 127
Max 33 19 6 1925 837 136
Sum 1177 665 193 69041 29571 4693
bravais-lattice index = 14
lattice parameter (alat) = 6.7074 a.u.
unit-cell volume = 698.2966 (a.u.)^3
number of atoms/cell = 7
number of atomic types = 3
number of electrons = 48.00
number of Kohn-Sham states= 58
kinetic-energy cutoff = 46.0000 Ry
charge density cutoff = 325.0000 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)= 6.707393 celldm(2)= 1.000000 celldm(3)= 2.314081
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 2.314081 )
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 0.432137 )
PseudoPot. # 1 for Ca read from file:
/users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 60bd286d514994a6a955285ae841e6ef
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 1169 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 B read from file:
/users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e6935728e521ae6844adca162131706c
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1059 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 N read from file:
/users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e87e56825df8daeb07642eb4d268bcfd
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1085 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ca 10.00 40.07800 Ca( 1.00)
B 3.00 10.81100 B( 1.00)
N 5.00 14.00670 N( 1.00)
16 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 180 deg rotation - cart. axis [1,1,0]
cryst. s( 5) = ( 0 1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 6) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 90 deg rotation - cart. axis [0,0,-1]
cryst. s( 7) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 90 deg rotation - cart. axis [0,0,1]
cryst. s( 8) = ( 0 1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inversion
cryst. s( 9) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 9) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(10) = ( 1 0 0 )
( 0 1 0 )
( 0 0 -1 )
cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(11) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(12) = ( -1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s(13) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s(14) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(14) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
cryst. s(15) = ( 0 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 )
( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
cryst. s(16) = ( 0 -1 0 )
( 1 0 0 )
( 0 0 -1 )
cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 )
( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
double point group D_4h(4/mmm)
there are 14 classes and 4 irreducible representations
the character table:
E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h
-C2 -2C2' -2C2' -s_h
G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00
G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00
G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00
G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00
2s_v 2s_d
-2s_v -2s_d
G_6+ 0.00 0.00
G_7+ 0.00 0.00
G_6- 0.00 0.00
G_7- 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C4 7 8
90 deg rotation - cart. axis [0,0,-1]
-2C4 -7 -8
90 deg rotation - cart. axis [0,0,-1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
2C2'-2C2' 3 -3 4 -4
180 deg rotation - cart. axis [0,1,0]
2C2''-2C2' 5 -5 6 -6
180 deg rotation - cart. axis [1,1,0]
i 9
inversion
-i -9
inversion E
2S4 15 16
inv. 90 deg rotation - cart. axis [0,0,-1]
-2S4 -15 -16
inv. 90 deg rotation - cart. axis [0,0,-1] E
s_h -s_h 10 -10
inv. 180 deg rotation - cart. axis [0,0,1]
2s_v-2s_v 11 -11 12 -12
inv. 180 deg rotation - cart. axis [0,1,0]
2s_d-2s_d 13 -13 14 -14
inv. 180 deg rotation - cart. axis [1,1,0]
Cartesian axes
number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027
k( 2) = ( 0.0000000 0.0000000 0.1440456), wk = 0.0136054
k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109
k( 4) = ( 0.0000000 0.1428571 0.1440456), wk = 0.0544218
k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109
k( 6) = ( 0.0000000 0.2857143 0.1440456), wk = 0.0544218
k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109
k( 8) = ( 0.0000000 0.4285714 0.1440456), wk = 0.0544218
k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109
k( 10) = ( 0.1428571 0.1428571 0.1440456), wk = 0.0544218
k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218
k( 12) = ( 0.1428571 0.2857143 0.1440456), wk = 0.1088435
k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218
k( 14) = ( 0.1428571 0.4285714 0.1440456), wk = 0.1088435
k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109
k( 16) = ( 0.2857143 0.2857143 0.1440456), wk = 0.0544218
k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218
k( 18) = ( 0.2857143 0.4285714 0.1440456), wk = 0.1088435
k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109
k( 20) = ( 0.4285714 0.4285714 0.1440456), wk = 0.0544218
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054
k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109
k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218
k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109
k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218
k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109
k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218
k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0272109
k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218
k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218
k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435
k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0544218
k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435
k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0272109
k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218
k( 17) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0544218
k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435
k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109
k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218
Dense grid: 69041 G-vectors FFT dimensions: ( 40, 40, 90)
Smooth grid: 29571 G-vectors FFT dimensions: ( 30, 30, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.19 Mb ( 214, 58)
NL pseudopotentials 0.26 Mb ( 107, 158)
Each V/rho on FFT grid 0.07 Mb ( 4800)
Each G-vector array 0.01 Mb ( 1919)
G-vector shells 0.01 Mb ( 976)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.76 Mb ( 214, 232)
Each subspace H/S matrix 0.05 Mb ( 58, 58)
Each <psi_i|beta_j> matrix 0.28 Mb ( 158, 2, 58)
Arrays for rho mixing 0.59 Mb ( 4800, 8)
Check: negative/imaginary core charge= -0.000005 0.000000
Initial potential from superposition of free atoms
starting charge 47.98513, renormalised to 48.00000
Starting wfc are 80 randomized atomic wfcs
total cpu time spent up to now is 4.4 secs
per-process dynamical memory: 28.6 Mb
Self-consistent Calculation
iteration # 1 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.9
total cpu time spent up to now is 7.8 secs
total energy = -292.14200378 Ry
Harris-Foulkes estimate = -294.00991603 Ry
estimated scf accuracy < 2.49498227 Ry
iteration # 2 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.20E-03, avg # of iterations = 5.8
total cpu time spent up to now is 11.1 secs
total energy = -290.60954995 Ry
Harris-Foulkes estimate = -295.58305512 Ry
estimated scf accuracy < 16.11907978 Ry
iteration # 3 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.20E-03, avg # of iterations = 6.5
total cpu time spent up to now is 14.7 secs
total energy = -292.64233027 Ry
Harris-Foulkes estimate = -294.11207076 Ry
estimated scf accuracy < 6.20065465 Ry
iteration # 4 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.20E-03, avg # of iterations = 3.0
total cpu time spent up to now is 16.5 secs
total energy = -293.42399754 Ry
Harris-Foulkes estimate = -293.45870260 Ry
estimated scf accuracy < 0.23386102 Ry
iteration # 5 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.87E-04, avg # of iterations = 6.9
total cpu time spent up to now is 20.0 secs
total energy = -293.48186242 Ry
Harris-Foulkes estimate = -293.49851821 Ry
estimated scf accuracy < 0.08539481 Ry
iteration # 6 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.78E-04, avg # of iterations = 3.0
total cpu time spent up to now is 21.8 secs
total energy = -293.47545367 Ry
Harris-Foulkes estimate = -293.48641347 Ry
estimated scf accuracy < 0.04586127 Ry
iteration # 7 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.55E-05, avg # of iterations = 6.7
total cpu time spent up to now is 24.4 secs
total energy = -293.47783573 Ry
Harris-Foulkes estimate = -293.48047288 Ry
estimated scf accuracy < 0.01419258 Ry
iteration # 8 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.96E-05, avg # of iterations = 5.3
total cpu time spent up to now is 26.9 secs
total energy = -293.47839276 Ry
Harris-Foulkes estimate = -293.48063811 Ry
estimated scf accuracy < 0.00833767 Ry
iteration # 9 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.74E-05, avg # of iterations = 3.8
total cpu time spent up to now is 28.9 secs
total energy = -293.47803367 Ry
Harris-Foulkes estimate = -293.47898511 Ry
estimated scf accuracy < 0.00263318 Ry
iteration # 10 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.49E-06, avg # of iterations = 6.8
total cpu time spent up to now is 32.0 secs
total energy = -293.47856729 Ry
Harris-Foulkes estimate = -293.47866577 Ry
estimated scf accuracy < 0.00024673 Ry
iteration # 11 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 5.14E-07, avg # of iterations = 5.3
total cpu time spent up to now is 34.7 secs
total energy = -293.47861337 Ry
Harris-Foulkes estimate = -293.47862794 Ry
estimated scf accuracy < 0.00004652 Ry
iteration # 12 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 9.69E-08, avg # of iterations = 4.0
total cpu time spent up to now is 36.7 secs
total energy = -293.47860957 Ry
Harris-Foulkes estimate = -293.47861988 Ry
estimated scf accuracy < 0.00002330 Ry
iteration # 13 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.85E-08, avg # of iterations = 4.3
total cpu time spent up to now is 39.0 secs
total energy = -293.47861422 Ry
Harris-Foulkes estimate = -293.47861492 Ry
estimated scf accuracy < 0.00000335 Ry
iteration # 14 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.98E-09, avg # of iterations = 3.1
total cpu time spent up to now is 41.0 secs
total energy = -293.47861431 Ry
Harris-Foulkes estimate = -293.47861469 Ry
estimated scf accuracy < 0.00000110 Ry
iteration # 15 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.29E-09, avg # of iterations = 4.0
total cpu time spent up to now is 43.2 secs
total energy = -293.47861456 Ry
Harris-Foulkes estimate = -293.47861457 Ry
estimated scf accuracy < 0.00000004 Ry
iteration # 16 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.55E-11, avg # of iterations = 4.3
total cpu time spent up to now is 46.2 secs
total energy = -293.47861459 Ry
Harris-Foulkes estimate = -293.47861459 Ry
estimated scf accuracy < 0.00000001 Ry
iteration # 17 ecut= 46.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.26E-11, avg # of iterations = 3.0
total cpu time spent up to now is 48.1 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 3689 PWs) bands (ev):
-31.5055 -31.5055 -31.4960 -31.4960 -30.6167 -30.6167 -12.8423 -12.8423
-12.7901 -12.7901 -12.4811 -12.4811 -12.4440 -12.4440 -12.3771 -12.3771
-12.3592 -12.3592 -11.9631 -11.9631 -11.5270 -11.5270 -11.3622 -11.3622
-7.4138 -7.4138 -6.7374 -6.7374 -2.9472 -2.9472 2.4492 2.4492
3.6875 3.6875 4.7775 4.7775 4.7911 4.7911 6.8714 6.8714
6.8895 6.8895 7.4746 7.4746 8.7690 8.7690 8.7900 8.7900
9.2809 9.2809 10.1823 10.1823 11.0459 11.0459 12.4520 12.4520
12.6400 12.6400
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.0000 0.1440 ( 3662 PWs) bands (ev):
-31.5038 -31.5038 -31.4977 -31.4977 -30.6166 -30.6166 -12.8386 -12.8386
-12.7901 -12.7901 -12.4827 -12.4827 -12.4413 -12.4413 -12.3726 -12.3726
-12.3636 -12.3636 -11.9688 -11.9688 -11.5279 -11.5279 -11.3621 -11.3621
-7.3915 -7.3915 -6.7614 -6.7614 -2.9422 -2.9422 2.5738 2.5738
3.5485 3.5485 4.7750 4.7750 4.7886 4.7886 6.8823 6.8823
6.9004 6.9004 7.1641 7.1641 8.7773 8.7773 8.7981 8.7981
9.8613 9.8613 10.3288 10.3288 10.7574 10.7574 12.4763 12.4763
12.4842 12.4843
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1429-0.0000 ( 3671 PWs) bands (ev):
-31.5014 -31.5014 -31.4923 -31.4923 -30.6134 -30.6134 -12.8559 -12.8559
-12.8003 -12.8003 -12.5142 -12.5142 -12.4585 -12.4585 -12.3930 -12.3930
-12.3845 -12.3845 -11.9547 -11.9547 -11.5467 -11.5467 -11.3812 -11.3812
-7.3319 -7.3319 -6.6717 -6.6717 -2.8386 -2.8386 2.5274 2.5274
3.7393 3.7393 4.3007 4.3007 4.7324 4.7324 6.4677 6.4677
6.7381 6.7381 7.4909 7.4909 8.1045 8.1045 8.5558 8.5558
9.6994 9.6994 10.7170 10.7170 11.3958 11.3959 12.1742 12.1742
12.9566 12.9570
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.1429 0.1440 ( 3681 PWs) bands (ev):
-31.4999 -31.4999 -31.4938 -31.4938 -30.6134 -30.6134 -12.8463 -12.8463
-12.8057 -12.8057 -12.5055 -12.5055 -12.4696 -12.4696 -12.3924 -12.3924
-12.3855 -12.3855 -11.9581 -11.9581 -11.5470 -11.5470 -11.3809 -11.3809
-7.3129 -7.3129 -6.6929 -6.6929 -2.8329 -2.8329 2.6550 2.6550
3.5964 3.5964 4.2798 4.2798 4.7291 4.7291 6.4977 6.4977
6.7506 6.7506 7.2599 7.2599 8.1237 8.1237 8.5627 8.5627
10.1309 10.1309 10.8622 10.8622 11.1750 11.1750 11.9690 11.9690
12.3640 12.3640
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2857-0.0000 ( 3672 PWs) bands (ev):
-31.4922 -31.4922 -31.4841 -31.4841 -30.6062 -30.6062 -12.8996 -12.8996
-12.8497 -12.8497 -12.6037 -12.6037 -12.5092 -12.5092 -12.3959 -12.3959
-12.3837 -12.3837 -11.9507 -11.9507 -11.6062 -11.6062 -11.3987 -11.3987
-7.1499 -7.1499 -6.5263 -6.5263 -2.5868 -2.5868 2.7094 2.7094
3.4505 3.4505 3.8843 3.8843 4.6138 4.6138 5.6880 5.6880
6.4410 6.4410 7.0846 7.0846 7.4794 7.4794 8.1187 8.1187
10.1280 10.1280 11.4602 11.4602 11.9852 11.9852 12.0069 12.0069
12.8830 12.9721
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.2857 0.1440 ( 3679 PWs) bands (ev):
-31.4913 -31.4913 -31.4851 -31.4851 -30.6062 -30.6062 -12.8879 -12.8879
-12.8570 -12.8570 -12.5845 -12.5845 -12.5305 -12.5305 -12.3963 -12.3963
-12.3892 -12.3892 -11.9507 -11.9507 -11.6044 -11.6044 -11.3983 -11.3983
-7.1369 -7.1369 -6.5421 -6.5421 -2.5795 -2.5795 2.8461 2.8461
3.4130 3.4130 3.7271 3.7271 4.6084 4.6084 5.7380 5.7380
6.4570 6.4570 7.1092 7.1092 7.3446 7.3446 8.1239 8.1239
10.1880 10.1880 11.3901 11.3901 12.0482 12.0482 12.2172 12.2172
12.3917 12.3917
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4286-0.0000 ( 3702 PWs) bands (ev):
-31.4849 -31.4849 -31.4775 -31.4775 -30.6005 -30.6005 -12.9502 -12.9502
-12.9157 -12.9157 -12.6624 -12.6624 -12.5307 -12.5307 -12.3938 -12.3938
-12.3670 -12.3670 -11.9575 -11.9575 -11.6560 -11.6560 -11.4000 -11.4000
-7.0049 -7.0049 -6.4114 -6.4114 -2.3752 -2.3752 2.8520 2.8520
2.9028 2.9028 4.0764 4.0764 4.5175 4.5175 5.0759 5.0759
6.2222 6.2222 6.4459 6.4459 7.4546 7.4546 7.8148 7.8148
9.9027 9.9027 11.6988 11.6988 12.2447 12.2447 12.8141 12.8141
12.9289 12.9290
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.0000 0.4286 0.1440 ( 3682 PWs) bands (ev):
-31.4844 -31.4844 -31.4781 -31.4781 -30.6004 -30.6004 -12.9497 -12.9497
-12.9131 -12.9131 -12.6354 -12.6354 -12.5572 -12.5572 -12.3933 -12.3933
-12.3774 -12.3774 -11.9550 -11.9550 -11.6528 -11.6528 -11.3996 -11.3996
-6.9953 -6.9953 -6.4238 -6.4238 -2.3662 -2.3662 2.8388 2.8388
3.0215 3.0215 3.8824 3.8824 4.5102 4.5102 5.1527 5.1527
6.2408 6.2408 6.4775 6.4775 7.3607 7.3607 7.8196 7.8196
9.8000 9.8000 11.5539 11.5539 12.7026 12.7026 12.7845 12.7846
12.9842 12.9842
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.1429-0.0000 ( 3674 PWs) bands (ev):
-31.4975 -31.4975 -31.4887 -31.4887 -30.6102 -30.6102 -12.8637 -12.8637
-12.8092 -12.8092 -12.5263 -12.5263 -12.4558 -12.4558 -12.4270 -12.4270
-12.4183 -12.4183 -11.9512 -11.9512 -11.5576 -11.5576 -11.4062 -11.4062
-7.2693 -7.2693 -6.6243 -6.6243 -2.7571 -2.7571 2.5967 2.5967
3.7937 3.7937 4.1714 4.1714 4.4306 4.4306 6.2270 6.2270
6.5827 6.5827 7.5050 7.5050 7.8201 7.8201 8.2534 8.2534
9.9615 9.9615 11.1984 11.1984 11.5844 11.5844 12.2211 12.2211
12.8073 12.8073
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.1429 0.1440 ( 3678 PWs) bands (ev):
-31.4962 -31.4962 -31.4901 -31.4901 -30.6102 -30.6102 -12.8519 -12.8519
-12.8166 -12.8166 -12.5124 -12.5124 -12.4738 -12.4738 -12.4286 -12.4286
-12.4174 -12.4174 -11.9533 -11.9533 -11.5576 -11.5576 -11.4055 -11.4055
-7.2523 -7.2523 -6.6436 -6.6436 -2.7510 -2.7510 2.7268 2.7268
3.6463 3.6463 4.1409 4.1409 4.4279 4.4279 6.2676 6.2676
6.5919 6.5919 7.3199 7.3199 7.8344 7.8344 8.2764 8.2764
10.3123 10.3123 11.1665 11.1666 11.5002 11.5002 12.1390 12.1390
12.1925 12.1925
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2857-0.0000 ( 3684 PWs) bands (ev):
-31.4886 -31.4886 -31.4806 -31.4806 -30.6029 -30.6029 -12.8953 -12.8953
-12.8502 -12.8502 -12.5900 -12.5900 -12.5077 -12.5077 -12.4376 -12.4376
-12.4174 -12.4174 -11.9535 -11.9535 -11.6036 -11.6036 -11.4332 -11.4332
-7.1305 -7.1305 -6.5205 -6.5205 -2.5728 -2.5728 2.7469 2.7469
3.4940 3.4940 3.9302 3.9302 4.3294 4.3294 5.6621 5.6621
6.3463 6.3463 7.0985 7.0985 7.5199 7.5199 7.9505 7.9505
10.2003 10.2003 11.7189 11.7189 11.7690 11.7690 12.3737 12.3737
12.9290 12.9293
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.2857 0.1440 ( 3680 PWs) bands (ev):
-31.4877 -31.4877 -31.4815 -31.4815 -30.6029 -30.6029 -12.8840 -12.8840
-12.8571 -12.8571 -12.5713 -12.5713 -12.5233 -12.5233 -12.4370 -12.4370
-12.4284 -12.4284 -11.9533 -11.9533 -11.6023 -11.6023 -11.4325 -11.4325
-7.1175 -7.1175 -6.5363 -6.5363 -2.5655 -2.5655 2.8831 2.8831
3.4597 3.4597 3.7680 3.7680 4.3243 4.3243 5.7150 5.7150
6.3562 6.3562 7.1223 7.1223 7.3940 7.3940 7.9747 7.9747
10.2436 10.2436 11.1780 11.1780 12.3741 12.3741 12.4163 12.4163
12.8036 12.8041
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4286-0.0000 ( 3671 PWs) bands (ev):
-31.4814 -31.4814 -31.4741 -31.4741 -30.5970 -30.5970 -12.9366 -12.9366
-12.9063 -12.9063 -12.6414 -12.6414 -12.5350 -12.5350 -12.4304 -12.4304
-12.3974 -12.3974 -11.9627 -11.9627 -11.6500 -11.6500 -11.4367 -11.4367
-7.0204 -7.0204 -6.4398 -6.4398 -2.4232 -2.4232 2.8578 2.8578
2.9964 2.9964 4.0715 4.0715 4.3226 4.3226 5.2234 5.2234
6.1755 6.1755 6.6218 6.6218 7.5203 7.5203 7.7302 7.7302
10.1179 10.1179 11.6205 11.6205 11.8137 11.8137 12.3399 12.3399
12.7952 12.7952
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.1429 0.4286 0.1440 ( 3683 PWs) bands (ev):
-31.4809 -31.4809 -31.4746 -31.4746 -30.5970 -30.5970 -12.9343 -12.9343
-12.9057 -12.9057 -12.6176 -12.6176 -12.5536 -12.5536 -12.4295 -12.4295
-12.4120 -12.4120 -11.9608 -11.9608 -11.6477 -11.6477 -11.4363 -11.4363
-7.0100 -7.0100 -6.4531 -6.4531 -2.4147 -2.4147 2.9545 2.9545
3.0043 3.0043 3.8840 3.8840 4.3224 4.3224 5.2926 5.2926
6.1835 6.1835 6.6578 6.6578 7.4187 7.4187 7.7540 7.7540
9.9367 9.9367 11.1463 11.1463 12.5658 12.5658 12.6294 12.6295
13.0583 13.0584
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857 0.2857-0.0000 ( 3680 PWs) bands (ev):
-31.4802 -31.4802 -31.4728 -31.4728 -30.5954 -30.5954 -12.8973 -12.8973
-12.8654 -12.8654 -12.5689 -12.5689 -12.5350 -12.5350 -12.5050 -12.5050
-12.4430 -12.4430 -11.9654 -11.9654 -11.6133 -11.6133 -11.4908 -11.4908
-7.0890 -7.0890 -6.5105 -6.5105 -2.5473 -2.5473 2.7993 2.7993
3.5742 3.5742 3.8399 3.8399 4.0101 4.0101 5.6103 5.6103
6.1743 6.1743 7.0732 7.0732 7.6159 7.6159 7.7125 7.7125
10.3507 10.3507 11.3090 11.3090 12.0954 12.0954 12.1978 12.1978
12.6779 12.6779
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857 0.2857 0.1440 ( 3671 PWs) bands (ev):
-31.4796 -31.4796 -31.4734 -31.4734 -30.5954 -30.5954 -12.8884 -12.8884
-12.8705 -12.8705 -12.5549 -12.5549 -12.5285 -12.5285 -12.5040 -12.5040
-12.4714 -12.4714 -11.9648 -11.9648 -11.6126 -11.6126 -11.4898 -11.4898
-7.0761 -7.0761 -6.5260 -6.5260 -2.5400 -2.5400 2.9206 2.9206
3.5583 3.5583 3.8367 3.8367 3.8453 3.8453 5.6590 5.6590
6.1839 6.1839 7.1002 7.1002 7.4978 7.4978 7.7509 7.7509
10.2887 10.2887 10.7443 10.7443 12.2765 12.2765 12.9789 12.9790
13.1052 13.1052
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857 0.4286-0.0000 ( 3677 PWs) bands (ev):
-31.4735 -31.4735 -31.4664 -31.4664 -30.5893 -30.5893 -12.9148 -12.9148
-12.8962 -12.8962 -12.5928 -12.5928 -12.5617 -12.5617 -12.5019 -12.5019
-12.4326 -12.4326 -11.9802 -11.9802 -11.6430 -11.6430 -11.5099 -11.5099
-7.0577 -7.0577 -6.5053 -6.5053 -2.5326 -2.5326 2.8532 2.8532
3.2608 3.2608 3.8860 3.8860 4.0491 4.0491 5.5792 5.5792
6.0692 6.0692 7.0263 7.0263 7.5829 7.5829 7.6957 7.6957
10.6016 10.6016 11.1789 11.1789 11.5396 11.5396 11.7137 11.7137
12.3841 12.3841
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.2857 0.4286 0.1440 ( 3679 PWs) bands (ev):
-31.4731 -31.4731 -31.4669 -31.4669 -30.5893 -30.5893 -12.9097 -12.9097
-12.8981 -12.8981 -12.5810 -12.5810 -12.5596 -12.5596 -12.4960 -12.4960
-12.4592 -12.4592 -11.9791 -11.9791 -11.6420 -11.6420 -11.5094 -11.5094
-7.0452 -7.0452 -6.5205 -6.5205 -2.5250 -2.5250 2.9667 2.9667
3.2524 3.2524 3.8578 3.8578 3.9180 3.9180 5.6209 5.6209
6.0777 6.0777 7.0611 7.0611 7.5700 7.5700 7.6287 7.6287
10.1929 10.1929 10.5997 10.5997 11.9811 11.9811 12.7224 12.7224
13.0427 13.0427
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4286 0.4286-0.0000 ( 3692 PWs) bands (ev):
-31.4672 -31.4672 -31.4603 -31.4603 -30.5832 -30.5832 -12.9105 -12.9105
-12.9043 -12.9043 -12.5944 -12.5944 -12.5582 -12.5582 -12.5312 -12.5312
-12.4353 -12.4353 -12.0002 -12.0002 -11.6509 -11.6509 -11.5510 -11.5510
-7.0902 -7.0902 -6.5593 -6.5593 -2.6215 -2.6215 2.9310 2.9310
3.4750 3.4750 3.4817 3.4817 4.0292 4.0292 5.8739 5.8739
5.9837 5.9837 7.3629 7.3629 7.4968 7.4968 7.8810 7.8810
10.8308 10.8308 10.9585 10.9585 11.1130 11.1130 11.8573 11.8573
11.9455 11.9455
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
k = 0.4286 0.4286 0.1440 ( 3679 PWs) bands (ev):
-31.4668 -31.4668 -31.4607 -31.4607 -30.5831 -30.5831 -12.9082 -12.9082
-12.9036 -12.9036 -12.5858 -12.5858 -12.5669 -12.5669 -12.5118 -12.5118
-12.4596 -12.4596 -11.9996 -11.9996 -11.6506 -11.6506 -11.5506 -11.5506
-7.0758 -7.0758 -6.5763 -6.5763 -2.6146 -2.6146 3.0422 3.0422
3.4756 3.4756 3.4887 3.4887 3.8774 3.8774 5.8915 5.8915
5.9946 5.9946 7.4037 7.4037 7.5389 7.5389 7.7334 7.7334
10.2686 10.2686 10.2878 10.2878 11.8041 11.8041 12.8515 12.8515
12.8981 12.8981
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000
the Fermi energy is 9.0460 ev
! total energy = -293.47861459 Ry
Harris-Foulkes estimate = -293.47861459 Ry
estimated scf accuracy < 1.5E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -81.28942067 Ry
hartree contribution = 60.42388949 Ry
xc contribution = -56.95114965 Ry
ewald contribution = -215.66193376 Ry
smearing contrib. (-TS) = -0.00000000 Ry
convergence has been achieved in 17 iterations
Writing output data file Ca3BN3.save
init_run : 2.67s CPU 2.74s WALL ( 1 calls)
electrons : 42.88s CPU 43.70s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.66s CPU 0.68s WALL ( 1 calls)
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 36.91s CPU 37.61s WALL ( 17 calls)
sum_band : 4.88s CPU 4.96s WALL ( 17 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 18 calls)
v_h : 0.00s CPU 0.01s WALL ( 18 calls)
v_xc : 0.06s CPU 0.06s WALL ( 18 calls)
newd : 0.97s CPU 1.00s WALL ( 18 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 17 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.08s WALL ( 700 calls)
cegterg : 35.60s CPU 36.16s WALL ( 340 calls)
Called by sum_band:
sum_band:bec : 1.19s CPU 1.21s WALL ( 340 calls)
addusdens : 0.55s CPU 0.55s WALL ( 17 calls)
Called by *egterg:
h_psi : 16.75s CPU 17.04s WALL ( 2035 calls)
s_psi : 1.45s CPU 1.39s WALL ( 2035 calls)
g_psi : 0.05s CPU 0.05s WALL ( 1675 calls)
cdiaghg : 14.63s CPU 14.75s WALL ( 2015 calls)
cegterg:over : 1.15s CPU 1.18s WALL ( 1675 calls)
cegterg:upda : 1.11s CPU 1.14s WALL ( 1675 calls)
cegterg:last : 0.25s CPU 0.30s WALL ( 340 calls)
cdiaghg:chol : 0.71s CPU 0.84s WALL ( 2015 calls)
cdiaghg:inve : 0.49s CPU 0.55s WALL ( 2015 calls)
cdiaghg:para : 0.92s CPU 0.92s WALL ( 4030 calls)
Called by h_psi:
h_psi:vloc : 13.48s CPU 13.67s WALL ( 2035 calls)
h_psi:vnl : 3.23s CPU 3.32s WALL ( 2035 calls)
add_vuspsi : 1.70s CPU 1.69s WALL ( 2035 calls)
General routines
calbec : 2.02s CPU 2.10s WALL ( 2375 calls)
fft : 0.12s CPU 0.13s WALL ( 542 calls)
ffts : 0.02s CPU 0.02s WALL ( 140 calls)
fftw : 14.81s CPU 14.98s WALL ( 262176 calls)
interpolate : 0.04s CPU 0.05s WALL ( 140 calls)
Parallel routines
fft_scatter : 6.76s CPU 6.89s WALL ( 262858 calls)
PWSCF : 47.95s CPU 49.81s WALL
This run was terminated on: 14:11:53 3Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=