Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:16
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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized
file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 76 44 12 2626 1151 176
Max 77 45 13 2631 1168 180
Sum 2737 1585 451 94617 41703 6375
bravais-lattice index = 14
lattice parameter (alat) = 11.0860 a.u.
unit-cell volume = 963.3976 (a.u.)^3
number of atoms/cell = 10
number of atomic types = 4
number of electrons = 82.00
number of Kohn-Sham states= 98
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)= 11.085965 celldm(2)= 1.000000 celldm(3)= 1.000000
celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.500000 0.866025 0.000000 )
a(3) = ( 0.500000 0.288675 0.816497 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.577350 -0.408248 )
b(2) = ( 0.000000 1.154701 -0.408248 )
b(3) = ( 0.000000 0.000000 1.224745 )
PseudoPot. # 1 for Ba read from file:
/users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 3006f3397849ee49953ff32be8e81b23
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 1251 points, 11 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 0
l(4) = 1
l(5) = 1
l(6) = 1
l(7) = 1
l(8) = 2
l(9) = 2
l(10) = 2
l(11) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for In read from file:
/users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1241 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 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. # 4 for Ta read from file:
/users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1273 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
Ba 10.00 137.32700 Ba( 1.00)
In 13.00 114.81800 In( 1.00)
O 6.00 15.99940 O( 1.00)
Ta 13.00 180.94790 Ta( 1.00)
12 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 )
( 1 -1 0 )
( 1 0 -1 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 3 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( -1 1 0 )
( -1 0 0 )
( -1 0 1 )
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 )
( 1 -1 0 )
( 0 -1 1 )
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 180 deg rotation - cryst. axis [0,1,0]
cryst. s( 5) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 180 deg rotation - cryst. axis [1,1,0]
cryst. s( 6) = ( -1 1 0 )
( 0 1 0 )
( 0 1 -1 )
cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 )
( -1 1 0 )
( -1 0 1 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( 1 -1 0 )
( 1 0 0 )
( 1 0 -1 )
cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 )
( -1 1 0 )
( 0 1 -1 )
cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 1 -1 0 )
( 0 -1 0 )
( 0 -1 1 )
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_3d (-3m)
there are 12 classes and 6 irreducible representations
the character table:
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00
G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00
G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00
G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00
imaginary part
E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v
G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00
G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00
G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C3 3 4
120 deg rotation - cryst. axis [0,0,1]
-2C3 -3 -4
120 deg rotation - cryst. axis [0,0,1] E
3C2' 2 5 -6
180 deg rotation - cart. axis [1,0,0]
3C2' 6 -5 -2
180 deg rotation - cryst. axis [1,1,0]
i 7
inversion
-i -7
inversion E
2S6 9 10
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -9 -10
inv. 120 deg rotation - cryst. axis [0,0,1] E
3s_v 8 11 -12
inv. 180 deg rotation - cart. axis [1,0,0]
3s_v 12 -11 -8
inv. 180 deg rotation - cryst. axis [1,1,0]
Cartesian axes
number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000
k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000
k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000
k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000
k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000
k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000
k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000
k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000
k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000
k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000
k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000
k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000
k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000
k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000
k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000
k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000
k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000
k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000
k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000
k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000
k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000
k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000
k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000
k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000
k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000
k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000
k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000
k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000
k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000
k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000
Dense grid: 94617 G-vectors FFT dimensions: ( 64, 64, 64)
Smooth grid: 41703 G-vectors FFT dimensions: ( 50, 50, 50)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.46 Mb ( 310, 98)
NL pseudopotentials 0.53 Mb ( 155, 222)
Each V/rho on FFT grid 0.12 Mb ( 8192)
Each G-vector array 0.02 Mb ( 2627)
G-vector shells 0.00 Mb ( 591)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.85 Mb ( 310, 392)
Each subspace H/S matrix 0.15 Mb ( 98, 98)
Each <psi_i|beta_j> matrix 0.66 Mb ( 222, 2, 98)
Arrays for rho mixing 1.00 Mb ( 8192, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 81.96216, renormalised to 82.00000
Starting wfc are 106 randomized atomic wfcs
total cpu time spent up to now is 5.7 secs
per-process dynamical memory: 76.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.5
total cpu time spent up to now is 12.8 secs
total energy = -599.76782838 Ry
Harris-Foulkes estimate = -602.55558114 Ry
estimated scf accuracy < 3.59932060 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.39E-03, avg # of iterations = 4.4
total cpu time spent up to now is 21.3 secs
total energy = -599.41418835 Ry
Harris-Foulkes estimate = -604.17286980 Ry
estimated scf accuracy < 12.57158329 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.39E-03, avg # of iterations = 4.1
total cpu time spent up to now is 28.5 secs
total energy = -601.86609216 Ry
Harris-Foulkes estimate = -602.02528568 Ry
estimated scf accuracy < 0.44197124 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.39E-04, avg # of iterations = 2.7
total cpu time spent up to now is 33.6 secs
total energy = -601.87596926 Ry
Harris-Foulkes estimate = -601.91311768 Ry
estimated scf accuracy < 0.07688931 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.38E-05, avg # of iterations = 5.2
total cpu time spent up to now is 42.0 secs
total energy = -601.90539973 Ry
Harris-Foulkes estimate = -601.90997888 Ry
estimated scf accuracy < 0.01393078 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.70E-05, avg # of iterations = 2.1
total cpu time spent up to now is 46.6 secs
total energy = -601.90419131 Ry
Harris-Foulkes estimate = -601.90620743 Ry
estimated scf accuracy < 0.00413293 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.04E-06, avg # of iterations = 5.4
total cpu time spent up to now is 54.7 secs
total energy = -601.90557943 Ry
Harris-Foulkes estimate = -601.90562850 Ry
estimated scf accuracy < 0.00009897 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-07, avg # of iterations = 3.2
total cpu time spent up to now is 60.8 secs
total energy = -601.90560428 Ry
Harris-Foulkes estimate = -601.90560577 Ry
estimated scf accuracy < 0.00000334 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.07E-09, avg # of iterations = 4.0
total cpu time spent up to now is 68.6 secs
total energy = -601.90560608 Ry
Harris-Foulkes estimate = -601.90560656 Ry
estimated scf accuracy < 0.00000096 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.17E-09, avg # of iterations = 3.3
total cpu time spent up to now is 74.8 secs
total energy = -601.90560630 Ry
Harris-Foulkes estimate = -601.90560632 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.38E-11, avg # of iterations = 3.7
total cpu time spent up to now is 80.5 secs
total energy = -601.90560631 Ry
Harris-Foulkes estimate = -601.90560632 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.62E-11, avg # of iterations = 3.1
total cpu time spent up to now is 86.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5209 PWs) bands (ev):
-57.1405 -57.1405 -30.0220 -30.0220 -21.3886 -21.3886 -21.3886 -21.3886
-15.0210 -15.0210 -14.8611 -14.8611 -6.9574 -6.9574 -6.4541 -6.4541
-6.4541 -6.4541 -6.0070 -6.0070 -5.7685 -5.7685 -5.7685 -5.7685
-2.4974 -2.4974 -2.4974 -2.4974 -2.1999 -2.1999 -1.5984 -1.5984
-1.5984 -1.5984 -1.5810 -1.5810 -1.4654 -1.4654 -0.0704 -0.0704
-0.0704 -0.0704 0.3901 0.3901 0.3901 0.3901 3.9767 3.9767
6.9073 6.9073 7.4477 7.4477 7.4580 7.4580 7.4580 7.4580
7.4958 7.4958 7.4958 7.4958 7.7341 7.7341 7.7341 7.7341
9.0369 9.0369 9.0369 9.0369 9.0523 9.0523 9.5437 9.5437
9.6930 9.6930 9.6930 9.6930 10.0447 10.0447 10.0626 10.0626
10.0626 10.0626 14.1201 14.1201 14.1201 14.1201 14.4390 14.4390
14.7510 14.7510 14.9170 14.9170 14.9170 14.9170 15.9525 15.9525
16.0247 16.0247
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 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 0.2449 ( 5225 PWs) bands (ev):
-57.1405 -57.1405 -30.0220 -30.0220 -21.3890 -21.3890 -21.3886 -21.3886
-15.0014 -15.0014 -14.8734 -14.8734 -6.9244 -6.9244 -6.4226 -6.4226
-6.4132 -6.4132 -6.1074 -6.1074 -5.9096 -5.9096 -5.8497 -5.8497
-2.4909 -2.4909 -2.4726 -2.4726 -2.0845 -2.0845 -1.5765 -1.5765
-1.5557 -1.5557 -1.5127 -1.5127 -1.4671 -1.4671 0.0111 0.0111
0.0894 0.0894 0.3972 0.3972 0.4824 0.4824 4.2748 4.2748
6.4188 6.4188 6.6239 6.6239 6.8845 6.8845 7.3394 7.3394
7.5251 7.5251 7.6019 7.6019 8.1285 8.1285 8.3426 8.3426
8.8445 8.8445 8.8557 8.8557 9.0764 9.0764 9.1264 9.1264
9.6440 9.6440 9.7214 9.7214 9.8254 9.8254 9.8643 9.8643
9.9540 9.9540 14.1973 14.1973 14.2312 14.2312 14.5386 14.5386
15.3588 15.3589 15.4231 15.4231 15.4312 15.4312 16.3981 16.3983
16.4450 16.4542
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 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 0.4899 ( 5252 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3887 -21.3887
-14.9555 -14.9555 -14.9073 -14.9073 -6.8075 -6.8075 -6.3904 -6.3904
-6.3182 -6.3182 -6.3083 -6.3083 -6.1183 -6.1183 -6.0170 -6.0170
-2.4869 -2.4869 -2.4370 -2.4370 -1.8789 -1.8789 -1.5621 -1.5621
-1.5070 -1.5070 -1.4863 -1.4863 -1.3743 -1.3743 0.1798 0.1798
0.3816 0.3816 0.4297 0.4297 0.5920 0.5920 5.0113 5.0113
5.8929 5.8929 6.0459 6.0459 6.0713 6.0713 7.0673 7.0673
7.3281 7.3281 7.4034 7.4034 8.1916 8.1916 8.5834 8.5834
8.6131 8.6131 8.6157 8.6157 8.8806 8.8806 9.3438 9.3438
9.4414 9.4414 9.4812 9.4812 9.7057 9.7057 9.7781 9.7781
9.8905 9.8905 14.2803 14.2803 14.3348 14.3348 14.6497 14.6497
16.2669 16.2669 16.5181 16.5181 16.5680 16.5680 17.0795 17.0795
17.1486 17.1486
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 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 0.2309-0.0816 ( 5225 PWs) bands (ev):
-57.1405 -57.1405 -30.0220 -30.0220 -21.3890 -21.3890 -21.3886 -21.3886
-15.0014 -15.0014 -14.8734 -14.8734 -6.9244 -6.9244 -6.4226 -6.4226
-6.4132 -6.4132 -6.1074 -6.1074 -5.9096 -5.9096 -5.8497 -5.8497
-2.4909 -2.4909 -2.4726 -2.4726 -2.0845 -2.0845 -1.5765 -1.5765
-1.5557 -1.5557 -1.5127 -1.5127 -1.4671 -1.4671 0.0111 0.0111
0.0894 0.0894 0.3972 0.3972 0.4824 0.4824 4.2748 4.2748
6.4188 6.4188 6.6239 6.6239 6.8845 6.8845 7.3394 7.3394
7.5251 7.5251 7.6019 7.6019 8.1285 8.1285 8.3426 8.3426
8.8445 8.8445 8.8557 8.8557 9.0764 9.0764 9.1264 9.1264
9.6440 9.6440 9.7214 9.7214 9.8254 9.8254 9.8643 9.8643
9.9540 9.9540 14.1973 14.1973 14.2312 14.2312 14.5386 14.5386
15.3589 15.3589 15.4231 15.4231 15.4312 15.4312 16.3988 16.4013
16.4471 16.4527
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 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 0.2309 0.1633 ( 5257 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3891 -21.3891 -21.3887 -21.3887
-14.9965 -14.9965 -14.8757 -14.8757 -6.9608 -6.9608 -6.4466 -6.4466
-6.3463 -6.3463 -6.1705 -6.1705 -5.9194 -5.9194 -5.8204 -5.8204
-2.4842 -2.4842 -2.4804 -2.4804 -2.0495 -2.0495 -1.5900 -1.5900
-1.5597 -1.5597 -1.4869 -1.4869 -1.4783 -1.4783 0.0519 0.0519
0.1215 0.1215 0.4500 0.4500 0.4727 0.4727 4.3104 4.3104
6.0268 6.0268 7.0481 7.0481 7.2027 7.2027 7.3692 7.3692
7.4708 7.4708 7.5671 7.5671 7.5790 7.5790 8.3660 8.3660
8.7801 8.7801 8.9749 8.9749 8.9822 8.9822 9.2916 9.2916
9.4402 9.4402 9.4882 9.4882 9.7292 9.7292 9.7652 9.7652
10.0336 10.0336 14.1718 14.1718 14.3817 14.3817 14.6750 14.6750
15.3639 15.3639 15.5143 15.5143 15.5635 15.5635 16.1807 16.1807
16.8315 16.8319
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 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 0.2309 0.4082 ( 5222 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3895 -21.3895 -21.3888 -21.3888
-14.9641 -14.9641 -14.8974 -14.8974 -6.9374 -6.9374 -6.4736 -6.4736
-6.4019 -6.4019 -6.1637 -6.1637 -5.9985 -5.9985 -5.9263 -5.9263
-2.4867 -2.4867 -2.4605 -2.4605 -1.8797 -1.8797 -1.5555 -1.5555
-1.5518 -1.5518 -1.4908 -1.4908 -1.4216 -1.4216 0.2069 0.2069
0.3758 0.3758 0.4563 0.4563 0.5796 0.5796 4.5746 4.5746
5.9650 5.9650 6.4797 6.4797 6.7326 6.7326 7.0159 7.0159
7.3488 7.3488 7.3857 7.3857 8.1122 8.1122 8.4098 8.4098
8.5811 8.5811 8.6877 8.6877 8.8857 8.8857 9.1280 9.1280
9.3566 9.3566 9.3784 9.3784 9.5012 9.5012 9.5928 9.5928
9.8917 9.8917 14.2666 14.2666 14.5341 14.5341 14.8392 14.8392
15.6039 15.6039 16.3174 16.3174 16.5017 16.5017 16.9607 16.9607
17.5207 17.5207
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 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 0.2309-0.5715 ( 5266 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3890 -21.3890
-14.9340 -14.9340 -14.9234 -14.9234 -6.8401 -6.8401 -6.6215 -6.6215
-6.3014 -6.3014 -6.2193 -6.2193 -6.0878 -6.0878 -5.9371 -5.9371
-2.4892 -2.4892 -2.4475 -2.4475 -1.8068 -1.8068 -1.5678 -1.5678
-1.5381 -1.5381 -1.4719 -1.4719 -1.3869 -1.3869 0.3192 0.3192
0.4098 0.4098 0.5248 0.5248 0.5740 0.5740 4.8180 4.8180
5.8374 5.8374 6.0238 6.0238 6.6885 6.6885 7.0333 7.0333
7.1575 7.1575 7.3268 7.3268 8.2443 8.2443 8.3993 8.3993
8.5761 8.5761 8.6197 8.6197 8.7032 8.7032 9.1509 9.1509
9.2702 9.2702 9.4240 9.4240 9.5063 9.5063 9.5950 9.5950
9.7725 9.7725 14.3341 14.3341 14.5310 14.5310 14.8450 14.8450
15.9100 15.9100 16.9169 16.9169 17.1837 17.1837 17.3933 17.3933
17.4834 17.4834
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 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 0.2309-0.3266 ( 5244 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3894 -21.3894 -21.3888 -21.3888
-14.9750 -14.9750 -14.8908 -14.8908 -6.9026 -6.9026 -6.4046 -6.4046
-6.3387 -6.3387 -6.2730 -6.2730 -6.0523 -6.0523 -5.8722 -5.8722
-2.4872 -2.4872 -2.4572 -2.4572 -1.9430 -1.9430 -1.5680 -1.5680
-1.5383 -1.5383 -1.4761 -1.4761 -1.4265 -1.4265 0.1498 0.1498
0.2831 0.2831 0.4288 0.4288 0.5525 0.5525 4.6527 4.6527
5.9388 5.9388 6.0672 6.0672 6.9387 6.9387 7.3309 7.3309
7.4055 7.4055 7.4429 7.4429 7.9582 7.9582 8.5979 8.5979
8.7465 8.7465 8.7942 8.7942 8.8460 8.8460 9.1029 9.1029
9.2579 9.2579 9.4777 9.4777 9.6721 9.6721 9.8138 9.8138
9.8833 9.8833 14.2928 14.2928 14.3825 14.3825 14.6949 14.6949
15.8626 15.8626 16.0596 16.0596 16.1886 16.1886 16.8004 16.8004
16.9555 16.9555
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 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 0.4619-0.1633 ( 5252 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3887 -21.3887
-14.9555 -14.9555 -14.9073 -14.9073 -6.8075 -6.8075 -6.3904 -6.3904
-6.3182 -6.3182 -6.3083 -6.3083 -6.1183 -6.1183 -6.0170 -6.0170
-2.4869 -2.4869 -2.4370 -2.4370 -1.8789 -1.8789 -1.5621 -1.5621
-1.5070 -1.5070 -1.4863 -1.4863 -1.3743 -1.3743 0.1798 0.1798
0.3816 0.3816 0.4297 0.4297 0.5920 0.5920 5.0113 5.0113
5.8929 5.8929 6.0459 6.0459 6.0713 6.0713 7.0673 7.0673
7.3281 7.3281 7.4034 7.4034 8.1916 8.1916 8.5834 8.5834
8.6131 8.6131 8.6157 8.6157 8.8806 8.8806 9.3438 9.3438
9.4414 9.4414 9.4812 9.4812 9.7057 9.7057 9.7781 9.7781
9.8905 9.8905 14.2803 14.2803 14.3348 14.3348 14.6497 14.6497
16.2669 16.2669 16.5181 16.5181 16.5680 16.5680 17.0795 17.0795
17.1486 17.1486
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 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 0.4619 0.0816 ( 5222 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3895 -21.3895 -21.3888 -21.3888
-14.9641 -14.9641 -14.8974 -14.8974 -6.9374 -6.9374 -6.4736 -6.4736
-6.4019 -6.4019 -6.1637 -6.1637 -5.9985 -5.9985 -5.9263 -5.9263
-2.4867 -2.4867 -2.4605 -2.4605 -1.8797 -1.8797 -1.5555 -1.5555
-1.5518 -1.5518 -1.4908 -1.4908 -1.4216 -1.4216 0.2069 0.2069
0.3758 0.3758 0.4563 0.4563 0.5796 0.5796 4.5746 4.5746
5.9650 5.9650 6.4797 6.4797 6.7326 6.7326 7.0159 7.0159
7.3488 7.3488 7.3857 7.3857 8.1122 8.1122 8.4098 8.4098
8.5811 8.5811 8.6877 8.6877 8.8857 8.8857 9.1280 9.1280
9.3566 9.3566 9.3784 9.3784 9.5012 9.5012 9.5928 9.5928
9.8917 9.8917 14.2666 14.2666 14.5341 14.5341 14.8392 14.8392
15.6039 15.6039 16.3174 16.3174 16.5017 16.5017 16.9607 16.9607
17.5207 17.5207
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 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 0.4619 0.3266 ( 5233 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3889 -21.3889
-14.9563 -14.9563 -14.8990 -14.8990 -7.0555 -7.0555 -6.5924 -6.5924
-6.4343 -6.4343 -6.0799 -6.0799 -5.8993 -5.8993 -5.8505 -5.8505
-2.5147 -2.5147 -2.4664 -2.4664 -1.7959 -1.7959 -1.6318 -1.6318
-1.5788 -1.5788 -1.5046 -1.5046 -1.4034 -1.4034 0.2697 0.2697
0.4878 0.4878 0.5484 0.5484 0.6047 0.6047 4.2314 4.2314
6.5602 6.5602 6.6931 6.6931 6.9534 6.9534 7.2427 7.2427
7.3205 7.3205 7.3622 7.3622 7.4806 7.4806 8.2619 8.2619
8.4121 8.4121 8.4171 8.4171 9.0084 9.0084 9.0510 9.0510
9.0638 9.0638 9.1101 9.1101 9.2972 9.2972 9.3644 9.3644
9.9965 9.9965 14.2108 14.2108 14.6889 14.6889 15.0680 15.0680
15.1720 15.1720 16.5180 16.5180 16.7576 16.7576 17.1846 17.1846
17.7182 17.7182
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 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 0.4619-0.6532 ( 5258 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3898 -21.3898 -21.3891 -21.3891
-14.9406 -14.9406 -14.9121 -14.9121 -6.9944 -6.9944 -6.6895 -6.6895
-6.3925 -6.3925 -6.1186 -6.1186 -5.9674 -5.9674 -5.8132 -5.8132
-2.5164 -2.5164 -2.4588 -2.4588 -1.7533 -1.7533 -1.6424 -1.6424
-1.5634 -1.5634 -1.4677 -1.4677 -1.4070 -1.4070 0.3593 0.3593
0.5248 0.5248 0.5563 0.5563 0.5965 0.5965 4.3197 4.3197
6.3666 6.3666 6.5202 6.5202 6.7753 6.7753 6.9800 6.9800
7.2965 7.2965 7.7180 7.7180 7.9017 7.9017 8.0754 8.0754
8.2808 8.2808 8.4604 8.4604 8.8204 8.8204 8.9484 8.9484
9.0750 9.0750 9.2174 9.2174 9.2666 9.2666 9.3408 9.3408
9.8806 9.8806 14.2769 14.2769 14.7488 14.7488 15.1384 15.1384
15.1866 15.1866 16.9157 16.9157 17.2653 17.2653 17.3923 17.3923
17.6800 17.6800
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 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 0.4619-0.4082 ( 5266 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3890 -21.3890
-14.9340 -14.9340 -14.9234 -14.9234 -6.8401 -6.8401 -6.6215 -6.6215
-6.3014 -6.3014 -6.2193 -6.2193 -6.0878 -6.0878 -5.9371 -5.9371
-2.4892 -2.4892 -2.4475 -2.4475 -1.8068 -1.8068 -1.5678 -1.5678
-1.5381 -1.5381 -1.4719 -1.4719 -1.3869 -1.3869 0.3192 0.3192
0.4098 0.4098 0.5248 0.5248 0.5740 0.5740 4.8180 4.8180
5.8374 5.8374 6.0238 6.0238 6.6885 6.6885 7.0333 7.0333
7.1575 7.1575 7.3268 7.3268 8.2443 8.2443 8.3993 8.3993
8.5761 8.5761 8.6197 8.6197 8.7032 8.7032 9.1509 9.1509
9.2702 9.2702 9.4240 9.4240 9.5063 9.5063 9.5950 9.5950
9.7725 9.7725 14.3341 14.3341 14.5310 14.5310 14.8450 14.8450
15.9100 15.9100 16.9169 16.9169 17.1837 17.1837 17.3933 17.3933
17.4834 17.4834
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 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 0.3464-0.2449 ( 5222 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3895 -21.3895 -21.3888 -21.3888
-14.9641 -14.9641 -14.8974 -14.8974 -6.9374 -6.9374 -6.4736 -6.4736
-6.4019 -6.4019 -6.1637 -6.1637 -5.9985 -5.9985 -5.9263 -5.9263
-2.4867 -2.4867 -2.4605 -2.4605 -1.8797 -1.8797 -1.5555 -1.5555
-1.5518 -1.5518 -1.4908 -1.4908 -1.4216 -1.4216 0.2069 0.2069
0.3758 0.3758 0.4563 0.4563 0.5796 0.5796 4.5746 4.5746
5.9650 5.9650 6.4797 6.4797 6.7326 6.7326 7.0159 7.0159
7.3488 7.3488 7.3857 7.3857 8.1122 8.1122 8.4098 8.4098
8.5811 8.5811 8.6877 8.6877 8.8857 8.8857 9.1280 9.1280
9.3566 9.3566 9.3784 9.3784 9.5012 9.5012 9.5928 9.5928
9.8917 9.8917 14.2666 14.2666 14.5341 14.5341 14.8392 14.8392
15.6039 15.6039 16.3174 16.3174 16.5017 16.5017 16.9607 16.9607
17.5207 17.5208
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 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 0.3464-0.0000 ( 5244 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3894 -21.3894 -21.3888 -21.3888
-14.9750 -14.9750 -14.8908 -14.8908 -6.9026 -6.9026 -6.4046 -6.4046
-6.3387 -6.3387 -6.2730 -6.2730 -6.0523 -6.0523 -5.8722 -5.8722
-2.4872 -2.4872 -2.4572 -2.4572 -1.9430 -1.9430 -1.5680 -1.5680
-1.5383 -1.5383 -1.4761 -1.4761 -1.4265 -1.4265 0.1498 0.1498
0.2831 0.2831 0.4288 0.4288 0.5525 0.5525 4.6527 4.6527
5.9388 5.9388 6.0672 6.0672 6.9387 6.9387 7.3309 7.3309
7.4055 7.4055 7.4429 7.4429 7.9582 7.9582 8.5979 8.5979
8.7465 8.7465 8.7942 8.7942 8.8460 8.8460 9.1029 9.1029
9.2579 9.2579 9.4777 9.4777 9.6721 9.6721 9.8138 9.8138
9.8833 9.8833 14.2928 14.2928 14.3825 14.3825 14.6949 14.6949
15.8626 15.8626 16.0596 16.0596 16.1886 16.1886 16.8004 16.8004
16.9555 16.9555
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 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 0.3464-0.7348 ( 5238 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3891 -21.3891
-14.9396 -14.9396 -14.9150 -14.9150 -6.9302 -6.9302 -6.6810 -6.6810
-6.3515 -6.3515 -6.1925 -6.1925 -5.9674 -5.9674 -5.8649 -5.8649
-2.5040 -2.5040 -2.4559 -2.4559 -1.7775 -1.7775 -1.6205 -1.6205
-1.5403 -1.5403 -1.4558 -1.4558 -1.4155 -1.4155 0.3652 0.3652
0.4803 0.4803 0.5202 0.5202 0.5851 0.5851 4.5074 4.5074
5.9308 5.9308 6.5713 6.5713 6.6430 6.6430 7.1361 7.1361
7.3341 7.3341 7.3909 7.3909 7.9407 7.9407 8.3894 8.3894
8.4708 8.4708 8.6790 8.6790 8.8054 8.8054 8.8387 8.8387
8.9948 8.9948 9.2203 9.2203 9.4008 9.4008 9.5249 9.5249
9.7643 9.7643 14.3872 14.3872 14.6012 14.6012 15.0625 15.0625
15.4417 15.4417 16.8958 16.8958 17.3965 17.3965 17.4759 17.4759
17.5748 17.5748
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 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 = 0.2000-0.5774 0.0816 ( 5266 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3890 -21.3890
-14.9340 -14.9340 -14.9234 -14.9234 -6.8401 -6.8401 -6.6215 -6.6215
-6.3014 -6.3014 -6.2193 -6.2193 -6.0878 -6.0878 -5.9371 -5.9371
-2.4892 -2.4892 -2.4475 -2.4475 -1.8068 -1.8068 -1.5678 -1.5678
-1.5381 -1.5381 -1.4719 -1.4719 -1.3869 -1.3869 0.3192 0.3192
0.4098 0.4098 0.5248 0.5248 0.5740 0.5740 4.8180 4.8180
5.8374 5.8374 6.0238 6.0238 6.6885 6.6885 7.0333 7.0333
7.1575 7.1575 7.3268 7.3268 8.2443 8.2443 8.3993 8.3993
8.5761 8.5761 8.6198 8.6198 8.7032 8.7032 9.1509 9.1509
9.2702 9.2702 9.4240 9.4240 9.5063 9.5063 9.5950 9.5950
9.7725 9.7725 14.3341 14.3341 14.5310 14.5310 14.8450 14.8450
15.9100 15.9100 16.9169 16.9169 17.1837 17.1837 17.3933 17.3933
17.4834 17.4834
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 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 = 0.2000-0.5774 0.5715 ( 5238 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3897 -21.3897 -21.3891 -21.3891
-14.9396 -14.9396 -14.9150 -14.9150 -6.9302 -6.9302 -6.6810 -6.6810
-6.3515 -6.3515 -6.1925 -6.1925 -5.9674 -5.9674 -5.8649 -5.8649
-2.5040 -2.5040 -2.4559 -2.4559 -1.7775 -1.7775 -1.6205 -1.6205
-1.5403 -1.5403 -1.4558 -1.4558 -1.4155 -1.4155 0.3652 0.3652
0.4803 0.4803 0.5202 0.5202 0.5851 0.5851 4.5074 4.5074
5.9308 5.9308 6.5713 6.5713 6.6430 6.6430 7.1361 7.1361
7.3341 7.3341 7.3909 7.3909 7.9407 7.9407 8.3894 8.3894
8.4708 8.4708 8.6790 8.6790 8.8054 8.8054 8.8387 8.8387
8.9948 8.9948 9.2203 9.2203 9.4008 9.4008 9.5249 9.5249
9.7643 9.7643 14.3872 14.3872 14.6012 14.6012 15.0625 15.0625
15.4417 15.4417 16.8958 16.8958 17.3965 17.3965 17.4759 17.4759
17.5748 17.5748
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 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 = 0.2000-0.5774-0.4082 ( 5258 PWs) bands (ev):
-57.1405 -57.1405 -30.0221 -30.0221 -21.3898 -21.3898 -21.3891 -21.3891
-14.9406 -14.9406 -14.9121 -14.9121 -6.9944 -6.9944 -6.6895 -6.6895
-6.3925 -6.3925 -6.1186 -6.1186 -5.9674 -5.9674 -5.8132 -5.8132
-2.5164 -2.5164 -2.4588 -2.4588 -1.7533 -1.7533 -1.6424 -1.6424
-1.5634 -1.5634 -1.4677 -1.4677 -1.4070 -1.4070 0.3593 0.3593
0.5248 0.5248 0.5563 0.5563 0.5965 0.5965 4.3197 4.3197
6.3666 6.3666 6.5202 6.5202 6.7753 6.7753 6.9800 6.9800
7.2965 7.2965 7.7180 7.7180 7.9017 7.9017 8.0754 8.0754
8.2808 8.2808 8.4604 8.4604 8.8204 8.8204 8.9484 8.9484
9.0750 9.0750 9.2174 9.2174 9.2666 9.2666 9.3408 9.3408
9.8806 9.8806 14.2769 14.2769 14.7488 14.7488 15.1384 15.1384
15.1866 15.1866 16.9157 16.9157 17.2653 17.2653 17.3923 17.3923
17.6800 17.6800
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 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 13.0633 ev
! total energy = -601.90560631 Ry
Harris-Foulkes estimate = -601.90560631 Ry
estimated scf accuracy < 1.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -126.43019269 Ry
hartree contribution = 120.14551758 Ry
xc contribution = -173.08650847 Ry
ewald contribution = -422.53442272 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 12 iterations
Writing output data file Ba2TaInO6.save
init_run : 2.02s CPU 2.13s WALL ( 1 calls)
electrons : 79.52s CPU 80.36s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.56s CPU 1.60s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 68.10s CPU 68.80s WALL ( 12 calls)
sum_band : 9.82s CPU 9.93s WALL ( 12 calls)
v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls)
v_h : 0.01s CPU 0.01s WALL ( 13 calls)
v_xc : 0.06s CPU 0.07s WALL ( 13 calls)
newd : 1.53s CPU 1.56s WALL ( 13 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 12 calls)
Called by c_bands:
init_us_2 : 0.16s CPU 0.17s WALL ( 475 calls)
cegterg : 66.27s CPU 66.86s WALL ( 228 calls)
Called by sum_band:
sum_band:bec : 1.31s CPU 1.27s WALL ( 228 calls)
addusdens : 1.20s CPU 1.20s WALL ( 12 calls)
Called by *egterg:
h_psi : 39.19s CPU 39.58s WALL ( 1168 calls)
s_psi : 2.80s CPU 2.82s WALL ( 1168 calls)
g_psi : 0.06s CPU 0.07s WALL ( 921 calls)
cdiaghg : 18.85s CPU 19.03s WALL ( 1149 calls)
cegterg:over : 2.48s CPU 2.48s WALL ( 921 calls)
cegterg:upda : 1.95s CPU 1.97s WALL ( 921 calls)
cegterg:last : 0.64s CPU 0.64s WALL ( 228 calls)
cdiaghg:chol : 1.18s CPU 1.14s WALL ( 1149 calls)
cdiaghg:inve : 0.73s CPU 0.84s WALL ( 1149 calls)
cdiaghg:para : 1.45s CPU 1.52s WALL ( 2298 calls)
Called by h_psi:
h_psi:vloc : 33.29s CPU 33.67s WALL ( 1168 calls)
h_psi:vnl : 5.77s CPU 5.81s WALL ( 1168 calls)
add_vuspsi : 2.99s CPU 3.06s WALL ( 1168 calls)
General routines
calbec : 3.70s CPU 3.70s WALL ( 1396 calls)
fft : 0.17s CPU 0.14s WALL ( 387 calls)
ffts : 0.03s CPU 0.03s WALL ( 100 calls)
fftw : 36.75s CPU 37.13s WALL ( 296276 calls)
interpolate : 0.06s CPU 0.07s WALL ( 100 calls)
Parallel routines
fft_scatter : 11.54s CPU 11.89s WALL ( 296763 calls)
PWSCF : 1m26.41s CPU 1m28.66s WALL
This run was terminated on: 14:19:45 3Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=