Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:36: 8
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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized
file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 197 142 41 4623 2814 437
Max 199 143 42 4624 2823 439
Sum 7123 5125 1483 166445 101453 15777
bravais-lattice index = 14
lattice parameter (alat) = 19.6641 a.u.
unit-cell volume = 2258.1439 (a.u.)^3
number of atoms/cell = 14
number of atomic types = 3
number of electrons = 124.00
number of Kohn-Sham states= 148
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 267.0000 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)= 19.664111 celldm(2)= 1.000000 celldm(3)= 0.342924
celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.342924 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 -0.000000 )
b(3) = ( 0.000000 0.000000 2.916097 )
PseudoPot. # 1 for Nb read from file:
/users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: c1e153ab096482f446ae869583c6ae55
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 1227 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 Te read from file:
/users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d7fe42880ce6991a805b4693d1f2335c
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 1245 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 As read from file:
/users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 91883ac77fc8b4c49e33555c42516b17
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 1209 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
Nb 13.00 92.90640 Nb( 1.00)
Te 6.00 127.60000 Te( 1.00)
As 5.00 74.92160 As( 1.00)
12 Sym. Ops., with inversion, found ( 6 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 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.1714621 )
isym = 3 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.1714621 )
isym = 4 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( 0.5000000 )
cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.1714621 )
isym = 5 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 0 1 0 )
( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 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 [0,0,1]
cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.1714621 )
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.1714621 )
isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.1714621 )
isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(11) = ( 0 -1 0 )
( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(12) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -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 C_6h (6/m)
there are 24 classes and 12 irreducible representations
the character table:
E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5
G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87
G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87
G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87
G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87
G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87
G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87
G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87
G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87
G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00
i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3
G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87
G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87
G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87
G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87
G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87
G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87
G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87
G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87
G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
imaginary part
E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5
G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50
G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50
G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50
G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50
G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50
G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50
G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50
G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50
G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3
G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50
G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50
G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50
G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50
G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50
G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50
G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50
G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50
G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 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
C6 3
60 deg rotation - cryst. axis [0,0,1]
-C6 -3
60 deg rotation - cryst. axis [0,0,1] E
C3 5
120 deg rotation - cryst. axis [0,0,1]
-C3 -5
120 deg rotation - cryst. axis [0,0,1] E
C2 2
180 deg rotation - cart. axis [0,0,1]
-C2 -2
180 deg rotation - cart. axis [0,0,1] E
C3^2 6
120 deg rotation - cryst. axis [0,0,-1]
-C3^2 -6
120 deg rotation - cryst. axis [0,0,-1] E
C6^5 4
60 deg rotation - cryst. axis [0,0,-1]
-C6^5 -4
60 deg rotation - cryst. axis [0,0,-1] E
i 7
inversion
-i -7
inversion E
S3^5 9
inv. 60 deg rotation - cryst. axis [0,0,1]
-S3^5 -9
inv. 60 deg rotation - cryst. axis [0,0,1] E
S6^5 11
inv. 120 deg rotation - cryst. axis [0,0,1]
-S6^5 -11
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h 8
inv. 180 deg rotation - cart. axis [0,0,1]
-s_h -8
inv. 180 deg rotation - cart. axis [0,0,1] E
S6 12
inv. 120 deg rotation - cryst. axis [0,0,-1]
-S6 -12
inv. 120 deg rotation - cryst. axis [0,0,-1] E
S3 10
inv. 60 deg rotation - cryst. axis [0,0,-1]
-S3 -10
inv. 60 deg rotation - cryst. axis [0,0,-1] E
Cartesian axes
number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0000000 0.3645121), wk = 0.0277778
k( 3) = ( 0.0000000 0.0000000 0.7290242), wk = 0.0277778
k( 4) = ( 0.0000000 0.0000000 1.0935363), wk = 0.0277778
k( 5) = ( 0.0000000 0.0000000 -1.4580484), wk = 0.0138889
k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0833333
k( 7) = ( 0.0000000 0.3849002 0.3645121), wk = 0.1666667
k( 8) = ( 0.0000000 0.3849002 0.7290242), wk = 0.1666667
k( 9) = ( 0.0000000 0.3849002 1.0935363), wk = 0.1666667
k( 10) = ( 0.0000000 0.3849002 -1.4580484), wk = 0.0833333
k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0277778
k( 12) = ( 0.3333333 0.5773503 0.3645121), wk = 0.0555556
k( 13) = ( 0.3333333 0.5773503 0.7290242), wk = 0.0555556
k( 14) = ( 0.3333333 0.5773503 1.0935363), wk = 0.0555556
k( 15) = ( 0.3333333 0.5773503 -1.4580484), wk = 0.0277778
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889
k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0277778
k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0277778
k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0277778
k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889
k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0833333
k( 7) = ( 0.0000000 0.3333333 0.1250000), wk = 0.1666667
k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1666667
k( 9) = ( 0.0000000 0.3333333 0.3750000), wk = 0.1666667
k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0833333
k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778
k( 12) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0555556
k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556
k( 14) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0555556
k( 15) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778
Dense grid: 166445 G-vectors FFT dimensions: ( 108, 108, 36)
Smooth grid: 101453 G-vectors FFT dimensions: ( 90, 90, 30)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.63 Mb ( 722, 148)
NL pseudopotentials 2.40 Mb ( 361, 436)
Each V/rho on FFT grid 0.18 Mb ( 11664)
Each G-vector array 0.04 Mb ( 4624)
G-vector shells 0.02 Mb ( 2010)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 6.52 Mb ( 722, 592)
Each subspace H/S matrix 0.33 Mb ( 148, 148)
Each <psi_i|beta_j> matrix 1.97 Mb ( 436, 2, 148)
Arrays for rho mixing 1.42 Mb ( 11664, 8)
Initial potential from superposition of free atoms
starting charge 123.99028, renormalised to 124.00000
Starting wfc are 220 randomized atomic wfcs
total cpu time spent up to now is 9.2 secs
per-process dynamical memory: 90.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
total cpu time spent up to now is 21.8 secs
total energy = -920.06418079 Ry
Harris-Foulkes estimate = -921.31509275 Ry
estimated scf accuracy < 1.53514529 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-03, avg # of iterations = 4.3
total cpu time spent up to now is 42.3 secs
total energy = -918.76044764 Ry
Harris-Foulkes estimate = -923.61647232 Ry
estimated scf accuracy < 18.29199495 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.24E-03, avg # of iterations = 6.5
total cpu time spent up to now is 64.4 secs
total energy = -921.07849861 Ry
Harris-Foulkes estimate = -921.09274869 Ry
estimated scf accuracy < 0.03746974 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.02E-05, avg # of iterations = 8.4
total cpu time spent up to now is 88.1 secs
total energy = -921.08637250 Ry
Harris-Foulkes estimate = -921.08839626 Ry
estimated scf accuracy < 0.00956297 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.71E-06, avg # of iterations = 2.5
total cpu time spent up to now is 100.9 secs
total energy = -921.08744368 Ry
Harris-Foulkes estimate = -921.08776083 Ry
estimated scf accuracy < 0.00115482 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.31E-07, avg # of iterations = 4.0
total cpu time spent up to now is 116.1 secs
total energy = -921.08770377 Ry
Harris-Foulkes estimate = -921.08782175 Ry
estimated scf accuracy < 0.00028968 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.34E-07, avg # of iterations = 2.8
total cpu time spent up to now is 129.8 secs
total energy = -921.08777125 Ry
Harris-Foulkes estimate = -921.08778837 Ry
estimated scf accuracy < 0.00004043 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.26E-08, avg # of iterations = 2.7
total cpu time spent up to now is 143.3 secs
total energy = -921.08778088 Ry
Harris-Foulkes estimate = -921.08778097 Ry
estimated scf accuracy < 0.00000166 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.34E-09, avg # of iterations = 4.4
total cpu time spent up to now is 159.7 secs
total energy = -921.08778144 Ry
Harris-Foulkes estimate = -921.08778150 Ry
estimated scf accuracy < 0.00000020 Ry
iteration # 10 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-10, avg # of iterations = 2.6
total cpu time spent up to now is 172.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 12735 PWs) bands (ev):
-44.2556 -44.2556 -44.2450 -44.2450 -44.2450 -44.2450 -44.2202 -44.2202
-44.2099 -44.2099 -44.2099 -44.2099 -21.8577 -21.8577 -21.8527 -21.8527
-21.8204 -21.8204 -21.7748 -21.7748 -21.7706 -21.7706 -21.7339 -21.7339
-19.8394 -19.8394 -19.8143 -19.8143 -19.7645 -19.7645 -19.7531 -19.7531
-19.7312 -19.7312 -19.7042 -19.7042 -19.6939 -19.6939 -19.6920 -19.6920
-19.6834 -19.6834 -19.5784 -19.5784 -19.5693 -19.5693 -19.5605 -19.5605
-2.1906 -2.1906 -1.2200 -1.2200 -1.2098 -1.2098 -0.8902 -0.8902
-0.8864 -0.8864 -0.7869 -0.7869 -0.3791 -0.3791 -0.3084 -0.3084
5.6252 5.6252 5.6772 5.6772 5.7740 5.7740 5.7908 5.7908
5.8072 5.8072 6.2328 6.2328 6.4123 6.4123 6.4546 6.4546
6.5927 6.5927 6.8083 6.8083 7.7167 7.7167 7.7979 7.7979
8.1985 8.1985 8.2751 8.2751 8.7591 8.7591 8.8798 8.8798
8.9983 8.9983 9.0655 9.0655 9.1861 9.1861 9.3256 9.3256
9.3834 9.3834 9.4340 9.4340 9.4348 9.4348 9.9482 9.9482
9.9570 9.9570 9.9780 9.9780 10.0413 10.0413 10.4424 10.4424
10.8899 10.8899 10.9759 10.9759 10.9932 10.9932 11.2234 11.2234
11.2632 11.2632 11.3085 11.3085 11.9214 11.9214 12.0090 12.0090
12.5198 12.5198 12.5377 12.5377 12.7122 12.7122 12.7394 12.7394
12.9427 12.9427 13.1901 13.1901
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.8439 0.8439 0.0096 0.0096 0.0027 0.0027 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3645 ( 12699 PWs) bands (ev):
-44.2531 -44.2531 -44.2425 -44.2425 -44.2425 -44.2425 -44.2203 -44.2203
-44.2101 -44.2101 -44.2101 -44.2101 -21.8579 -21.8579 -21.8532 -21.8532
-21.8216 -21.8216 -21.7813 -21.7813 -21.7773 -21.7773 -21.7416 -21.7416
-19.8393 -19.8393 -19.8156 -19.8156 -19.7703 -19.7703 -19.7564 -19.7564
-19.7379 -19.7379 -19.7099 -19.7099 -19.7038 -19.7038 -19.6934 -19.6934
-19.6813 -19.6813 -19.5908 -19.5908 -19.5793 -19.5793 -19.5675 -19.5675
-2.0258 -2.0258 -1.1071 -1.1071 -1.0975 -1.0975 -0.7794 -0.7794
-0.7760 -0.7760 -0.7232 -0.7232 -0.2897 -0.2897 -0.2775 -0.2775
5.6858 5.6858 5.7602 5.7602 5.9132 5.9132 5.9177 5.9177
5.9270 5.9270 6.1461 6.1461 6.5556 6.5556 6.5689 6.5689
6.5727 6.5727 6.8146 6.8146 7.3803 7.3803 7.5711 7.5711
8.0744 8.0744 8.2718 8.2718 8.3885 8.3885 8.3891 8.3891
8.7289 8.7289 8.8010 8.8010 8.8967 8.8967 9.0833 9.0833
9.1153 9.1153 9.1231 9.1231 9.3715 9.3715 9.6759 9.6759
9.9756 9.9756 10.0254 10.0254 10.0912 10.0912 10.1240 10.1240
10.2057 10.2057 10.8125 10.8125 11.1863 11.1863 11.3956 11.3956
11.5053 11.5053 11.6154 11.6154 12.0604 12.0604 12.1275 12.1275
12.3483 12.3483 12.3511 12.3511 12.6076 12.6076 12.6991 12.6991
12.8256 12.8256 13.1653 13.1653
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.7290 ( 12711 PWs) bands (ev):
-44.2465 -44.2465 -44.2361 -44.2361 -44.2361 -44.2361 -44.2215 -44.2215
-44.2116 -44.2116 -44.2115 -44.2115 -21.8574 -21.8574 -21.8533 -21.8533
-21.8233 -21.8233 -21.7987 -21.7987 -21.7951 -21.7951 -21.7621 -21.7621
-19.8416 -19.8416 -19.8234 -19.8234 -19.7855 -19.7855 -19.7648 -19.7648
-19.7531 -19.7531 -19.7310 -19.7310 -19.7181 -19.7181 -19.6966 -19.6966
-19.6711 -19.6711 -19.6181 -19.6181 -19.6024 -19.6024 -19.5839 -19.5839
-1.5621 -1.5621 -0.7985 -0.7985 -0.7906 -0.7906 -0.5816 -0.5816
-0.4938 -0.4938 -0.4919 -0.4919 -0.2127 -0.2127 -0.0589 -0.0589
5.7139 5.7139 5.8125 5.8125 5.9050 5.9050 5.9156 5.9156
5.9506 5.9506 6.0993 6.0993 6.4819 6.4819 6.7439 6.7439
6.8327 6.8327 6.8361 6.8361 6.9461 6.9461 7.2989 7.2989
7.6256 7.6256 7.9684 7.9684 7.9843 7.9843 8.0097 8.0097
8.0988 8.0988 8.1421 8.1421 8.4495 8.4495 8.5151 8.5151
8.6237 8.6237 8.6612 8.6612 8.8058 8.8058 8.8954 8.8954
9.8275 9.8275 9.9004 9.9004 9.9164 9.9164 9.9400 9.9400
10.1713 10.1713 10.8081 10.8081 11.4806 11.4806 11.5728 11.5728
11.5853 11.5853 11.9341 11.9341 11.9696 11.9696 11.9842 11.9842
12.3299 12.3299 12.3517 12.3517 12.5606 12.5606 12.6095 12.6095
12.6761 12.6761 13.0817 13.0817
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 1.0935 ( 12663 PWs) bands (ev):
-44.2378 -44.2378 -44.2278 -44.2278 -44.2278 -44.2278 -44.2244 -44.2244
-44.2145 -44.2145 -44.2145 -44.2145 -21.8528 -21.8528 -21.8493 -21.8493
-21.8220 -21.8220 -21.8199 -21.8199 -21.8178 -21.8178 -21.7876 -21.7876
-19.8453 -19.8453 -19.8352 -19.8352 -19.7971 -19.7971 -19.7813 -19.7813
-19.7737 -19.7737 -19.7660 -19.7660 -19.7106 -19.7106 -19.6945 -19.6945
-19.6512 -19.6512 -19.6417 -19.6417 -19.6275 -19.6275 -19.6042 -19.6042
-0.9118 -0.9118 -0.4396 -0.4396 -0.4017 -0.4017 -0.3966 -0.3966
-0.1931 -0.1931 -0.1929 -0.1929 -0.1669 -0.1669 0.1042 0.1042
5.2241 5.2241 5.3948 5.3948 5.4220 5.4220 5.5976 5.5976
5.6666 5.6666 5.7871 5.7871 6.4004 6.4004 6.6204 6.6204
6.8505 6.8505 6.9107 6.9107 6.9391 6.9391 7.0475 7.0475
7.2769 7.2769 7.7706 7.7706 7.8572 7.8572 7.9904 7.9904
8.1417 8.1417 8.1503 8.1503 8.1940 8.1940 8.3084 8.3084
8.3472 8.3472 8.4584 8.4584 8.5378 8.5378 8.6323 8.6323
9.5289 9.5289 9.6141 9.6141 9.6933 9.6933 9.7199 9.7199
10.1890 10.1890 10.5785 10.5785 11.6520 11.6520 11.6569 11.6569
11.7555 11.7555 11.7616 11.7616 12.2878 12.2878 12.6044 12.6044
12.6625 12.6626 12.6631 12.6631 12.6853 12.6853 12.7344 12.7344
12.7593 12.7593 13.1729 13.1729
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.0000-1.4580 ( 12722 PWs) bands (ev):
-44.2303 -44.2303 -44.2303 -44.2303 -44.2202 -44.2202 -44.2202 -44.2202
-44.2202 -44.2202 -44.2202 -44.2202 -21.8408 -21.8408 -21.8408 -21.8408
-21.8376 -21.8376 -21.8376 -21.8376 -21.8091 -21.8091 -21.8091 -21.8091
-19.8434 -19.8434 -19.8434 -19.8434 -19.7914 -19.7914 -19.7914 -19.7914
-19.7881 -19.7881 -19.7881 -19.7881 -19.6963 -19.6963 -19.6963 -19.6963
-19.6457 -19.6457 -19.6457 -19.6457 -19.6273 -19.6273 -19.6273 -19.6273
-0.4184 -0.4184 -0.4184 -0.4184 -0.1320 -0.1320 -0.1320 -0.1320
-0.1315 -0.1315 -0.1315 -0.1315 -0.0652 -0.0652 -0.0652 -0.0652
5.1614 5.1614 5.1614 5.1614 5.2688 5.2688 5.2688 5.2688
5.3179 5.3179 5.3179 5.3179 6.3838 6.3838 6.3838 6.3838
6.9053 6.9053 6.9053 6.9053 6.9459 6.9459 6.9459 6.9459
7.3520 7.3520 7.3520 7.3520 8.0901 8.0901 8.0901 8.0901
8.1674 8.1674 8.1674 8.1674 8.2143 8.2143 8.2143 8.2143
8.5941 8.5941 8.5941 8.5941 8.7067 8.7067 8.7067 8.7067
9.4318 9.4318 9.4318 9.4318 9.4517 9.4517 9.4517 9.4517
10.3354 10.3354 10.3354 10.3354 11.6610 11.6610 11.6610 11.6610
11.6711 11.6711 11.6711 11.6711 12.7986 12.7986 12.7986 12.7986
12.9085 12.9085 12.9085 12.9085 12.9184 12.9184 12.9184 12.9184
13.0997 13.0997 13.0997 13.0997
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-0.0000 ( 12692 PWs) bands (ev):
-44.2536 -44.2536 -44.2479 -44.2479 -44.2450 -44.2450 -44.2173 -44.2173
-44.2115 -44.2115 -44.2098 -44.2098 -21.8558 -21.8558 -21.8496 -21.8496
-21.8311 -21.8311 -21.7727 -21.7727 -21.7609 -21.7609 -21.7399 -21.7399
-19.8333 -19.8333 -19.8148 -19.8148 -19.7878 -19.7878 -19.7417 -19.7417
-19.7212 -19.7212 -19.7039 -19.7039 -19.6959 -19.6959 -19.6911 -19.6911
-19.6849 -19.6849 -19.5760 -19.5760 -19.5700 -19.5700 -19.5637 -19.5637
-2.0314 -2.0314 -1.5622 -1.5622 -1.3248 -1.3248 -1.0640 -1.0640
-0.7229 -0.7229 -0.4144 -0.4144 -0.3878 -0.3878 -0.2909 -0.2909
4.8910 4.8910 5.1142 5.1142 5.6075 5.6075 5.9866 5.9866
6.0880 6.0880 6.4450 6.4450 6.7772 6.7772 6.8488 6.8488
7.0713 7.0713 7.3463 7.3463 7.7062 7.7062 7.7407 7.7407
8.0340 8.0340 8.3536 8.3536 8.5068 8.5068 8.8088 8.8088
8.8427 8.8427 8.9270 8.9270 9.0269 9.0269 9.1693 9.1693
9.2740 9.2740 9.4202 9.4202 9.4995 9.4995 9.6699 9.6699
9.8211 9.8211 10.0512 10.0512 10.1243 10.1243 10.3626 10.3626
10.8735 10.8735 10.9846 10.9846 11.1021 11.1021 11.1273 11.1273
11.3434 11.3434 11.3797 11.3797 11.6833 11.6833 11.8420 11.8420
12.4054 12.4054 12.6665 12.6665 12.6829 12.6829 12.9017 12.9017
12.9648 12.9648 13.3100 13.3106
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.9474 0.9474 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3849 0.3645 ( 12691 PWs) bands (ev):
-44.2511 -44.2511 -44.2454 -44.2454 -44.2426 -44.2426 -44.2175 -44.2175
-44.2118 -44.2118 -44.2101 -44.2101 -21.8561 -21.8561 -21.8501 -21.8501
-21.8322 -21.8322 -21.7793 -21.7793 -21.7677 -21.7677 -21.7474 -21.7474
-19.8336 -19.8336 -19.8176 -19.8176 -19.7857 -19.7857 -19.7490 -19.7490
-19.7364 -19.7364 -19.7089 -19.7089 -19.7000 -19.7000 -19.6948 -19.6948
-19.6801 -19.6801 -19.5885 -19.5885 -19.5818 -19.5818 -19.5691 -19.5691
-1.8728 -1.8728 -1.4287 -1.4287 -1.2035 -1.2035 -0.9590 -0.9590
-0.6262 -0.6262 -0.3696 -0.3696 -0.3003 -0.3003 -0.2570 -0.2570
5.0704 5.0704 5.2721 5.2721 5.7177 5.7177 6.0850 6.0850
6.1982 6.1982 6.4206 6.4206 6.6984 6.6984 6.9141 6.9141
7.0347 7.0347 7.2306 7.2306 7.4167 7.4167 7.6235 7.6235
7.9815 7.9815 8.1329 8.1329 8.2753 8.2753 8.4136 8.4136
8.4989 8.4989 8.5983 8.5983 8.7767 8.7767 8.8512 8.8512
9.0275 9.0275 9.1929 9.1929 9.3260 9.3260 9.6128 9.6128
9.8776 9.8776 9.9502 9.9502 10.1989 10.1989 10.3593 10.3593
10.4855 10.4855 10.8471 10.8471 10.9171 10.9171 11.2257 11.2257
11.4852 11.4852 11.5734 11.5734 11.8175 11.8175 12.0213 12.0213
12.4080 12.4080 12.5063 12.5063 12.7674 12.7674 12.8625 12.8625
12.9585 12.9585 13.0982 13.0982
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.9921 0.9921 0.4231 0.4231 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.3849 0.7290 ( 12698 PWs) bands (ev):
-44.2448 -44.2448 -44.2392 -44.2392 -44.2362 -44.2362 -44.2184 -44.2184
-44.2130 -44.2130 -44.2114 -44.2114 -21.8558 -21.8558 -21.8505 -21.8505
-21.8342 -21.8342 -21.7970 -21.7970 -21.7853 -21.7853 -21.7671 -21.7671
-19.8366 -19.8366 -19.8255 -19.8255 -19.7888 -19.7888 -19.7667 -19.7667
-19.7587 -19.7587 -19.7303 -19.7303 -19.7096 -19.7096 -19.6985 -19.6985
-19.6682 -19.6682 -19.6156 -19.6156 -19.6069 -19.6069 -19.5843 -19.5843
-1.4304 -1.4304 -1.0632 -1.0632 -0.8717 -0.8717 -0.6958 -0.6958
-0.3813 -0.3813 -0.2618 -0.2618 -0.1753 -0.1753 -0.0865 -0.0865
5.4986 5.4986 5.6116 5.6116 5.8721 5.8721 6.0240 6.0240
6.1623 6.1623 6.2411 6.2411 6.4463 6.4463 6.6418 6.6418
6.7536 6.7536 7.0058 7.0058 7.1675 7.1675 7.2238 7.2238
7.6180 7.6180 7.7190 7.7190 7.8411 7.8411 7.9586 7.9586
8.0740 8.0740 8.1641 8.1641 8.3325 8.3325 8.6173 8.6173
8.6783 8.6783 8.8375 8.8375 8.9109 8.9109 9.0924 9.0924
9.6851 9.6851 9.8048 9.8048 10.0559 10.0559 10.0975 10.0975
10.3676 10.3676 10.7362 10.7362 11.1308 11.1308 11.2438 11.2438
11.4912 11.4912 11.8511 11.8511 11.9769 11.9769 12.0556 12.0556
12.4022 12.4022 12.5271 12.5271 12.5691 12.5691 12.8487 12.8487
13.0099 13.0099 13.0512 13.0512
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849 1.0935 ( 12642 PWs) bands (ev):
-44.2366 -44.2366 -44.2318 -44.2318 -44.2278 -44.2278 -44.2205 -44.2205
-44.2157 -44.2157 -44.2144 -44.2144 -21.8516 -21.8516 -21.8472 -21.8472
-21.8345 -21.8345 -21.8194 -21.8194 -21.8054 -21.8054 -21.7914 -21.7914
-19.8405 -19.8405 -19.8337 -19.8337 -19.8005 -19.8005 -19.7882 -19.7882
-19.7808 -19.7808 -19.7616 -19.7616 -19.7020 -19.7020 -19.6903 -19.6903
-19.6573 -19.6573 -19.6382 -19.6382 -19.6316 -19.6316 -19.6035 -19.6035
-0.8218 -0.8218 -0.5904 -0.5904 -0.4472 -0.4472 -0.4212 -0.4212
-0.1732 -0.1732 -0.1527 -0.1527 -0.0595 -0.0595 0.0652 0.0652
5.1145 5.1145 5.3699 5.3699 5.4543 5.4543 5.7128 5.7128
5.8204 5.8204 6.0384 6.0384 6.3103 6.3103 6.3953 6.3953
6.5531 6.5531 6.8593 6.8593 6.9794 6.9794 7.2256 7.2256
7.4679 7.4679 7.5869 7.5869 7.7518 7.7518 7.7971 7.7971
7.9921 7.9921 8.0679 8.0679 8.1657 8.1657 8.2923 8.2923
8.4989 8.4989 8.6191 8.6191 8.7309 8.7309 8.8507 8.8507
9.4198 9.4198 9.4704 9.4704 9.7862 9.7862 9.8250 9.8250
10.2712 10.2712 10.5367 10.5367 11.5209 11.5209 11.5729 11.5729
11.6522 11.6522 11.7174 11.7174 12.3436 12.3436 12.4826 12.4826
12.6139 12.6139 12.7497 12.7497 12.8062 12.8062 12.8800 12.8800
13.0645 13.0645 13.0886 13.0886
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.0000 0.3849-1.4580 ( 12630 PWs) bands (ev):
-44.2301 -44.2301 -44.2301 -44.2301 -44.2200 -44.2200 -44.2200 -44.2200
-44.2199 -44.2199 -44.2199 -44.2199 -21.8409 -21.8409 -21.8409 -21.8409
-21.8374 -21.8374 -21.8374 -21.8374 -21.8092 -21.8092 -21.8092 -21.8092
-19.8386 -19.8386 -19.8386 -19.8386 -19.8037 -19.8037 -19.8037 -19.8037
-19.7839 -19.7839 -19.7839 -19.7839 -19.6858 -19.6858 -19.6858 -19.6858
-19.6566 -19.6566 -19.6566 -19.6566 -19.6236 -19.6236 -19.6236 -19.6236
-0.3793 -0.3793 -0.3793 -0.3793 -0.2143 -0.2143 -0.2141 -0.2141
-0.1449 -0.1449 -0.1447 -0.1447 -0.0095 -0.0095 -0.0094 -0.0094
4.8390 4.8390 4.8402 4.8402 5.3434 5.3434 5.3521 5.3521
5.7470 5.7470 5.7614 5.7614 6.2269 6.2269 6.2271 6.2271
6.8149 6.8149 6.8465 6.8465 7.1783 7.1783 7.2204 7.2204
7.4473 7.4473 7.4693 7.4693 7.8936 7.8936 7.9183 7.9183
7.9635 7.9635 8.0008 8.0008 8.1553 8.1553 8.1632 8.1632
8.4713 8.4713 8.4868 8.4868 8.6597 8.6597 8.6598 8.6598
9.4745 9.4745 9.4788 9.4788 9.5773 9.5773 9.5803 9.5803
10.3789 10.3789 10.3794 10.3794 11.6604 11.6604 11.6611 11.6611
11.6889 11.6889 11.6900 11.6900 12.7209 12.7209 12.7229 12.7229
12.8984 12.8984 12.8985 12.8985 13.0474 13.0474 13.0564 13.0564
13.1564 13.1565 13.1745 13.1745
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-0.0000 ( 12738 PWs) bands (ev):
-44.2511 -44.2511 -44.2511 -44.2511 -44.2450 -44.2450 -44.2142 -44.2142
-44.2142 -44.2142 -44.2100 -44.2100 -21.8554 -21.8554 -21.8435 -21.8435
-21.8400 -21.8400 -21.7725 -21.7725 -21.7500 -21.7500 -21.7488 -21.7488
-19.8285 -19.8285 -19.8161 -19.8161 -19.7958 -19.7958 -19.7415 -19.7415
-19.7113 -19.7113 -19.7079 -19.7079 -19.6968 -19.6968 -19.6882 -19.6882
-19.6879 -19.6879 -19.5742 -19.5742 -19.5700 -19.5700 -19.5662 -19.5662
-1.7763 -1.7763 -1.7706 -1.7706 -1.5820 -1.5820 -0.8273 -0.8273
-0.8171 -0.8171 -0.4161 -0.4161 -0.2879 -0.2879 -0.2848 -0.2848
4.7040 4.7040 5.1896 5.1896 5.2631 5.2631 5.9086 5.9086
6.2553 6.2553 6.2985 6.2985 7.1281 7.1281 7.4089 7.4089
7.4438 7.4438 7.5985 7.5985 7.6805 7.6805 7.7145 7.7145
7.8375 7.8375 7.8493 7.8493 8.3728 8.3728 8.8159 8.8159
8.8613 8.8613 8.9051 8.9051 9.0030 9.0030 9.1355 9.1355
9.3044 9.3044 9.4481 9.4481 9.4495 9.4495 9.5020 9.5020
9.6189 9.6189 10.0476 10.0476 10.0660 10.0660 10.5456 10.5456
10.6564 10.6564 11.1294 11.1294 11.1381 11.1381 11.1755 11.1755
11.3692 11.3692 11.5287 11.5287 11.5678 11.5678 11.6200 11.6200
12.1312 12.1312 12.8031 12.8031 12.8602 12.8602 12.8670 12.8670
13.1931 13.1931 13.2037 13.2037
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 0.3645 ( 12705 PWs) bands (ev):
-44.2486 -44.2486 -44.2486 -44.2486 -44.2426 -44.2426 -44.2144 -44.2144
-44.2143 -44.2143 -44.2102 -44.2102 -21.8557 -21.8557 -21.8442 -21.8442
-21.8408 -21.8408 -21.7792 -21.7792 -21.7570 -21.7570 -21.7560 -21.7560
-19.8282 -19.8282 -19.8212 -19.8212 -19.7906 -19.7906 -19.7493 -19.7493
-19.7341 -19.7341 -19.7093 -19.7093 -19.6982 -19.6982 -19.6943 -19.6943
-19.6800 -19.6800 -19.5855 -19.5855 -19.5848 -19.5848 -19.5699 -19.5699
-1.6279 -1.6279 -1.6225 -1.6225 -1.4535 -1.4535 -0.7328 -0.7328
-0.7231 -0.7231 -0.3341 -0.3341 -0.2484 -0.2484 -0.2453 -0.2453
4.8986 4.8986 5.3327 5.3327 5.4274 5.4274 6.0294 6.0294
6.2777 6.2777 6.3605 6.3605 7.1052 7.1052 7.2074 7.2074
7.2407 7.2407 7.4293 7.4293 7.5492 7.5492 7.5505 7.5505
7.8103 7.8103 7.8156 7.8156 8.3033 8.3033 8.4720 8.4720
8.4927 8.4927 8.5289 8.5289 8.6738 8.6738 8.6904 8.6904
8.7373 8.7373 9.2216 9.2216 9.5337 9.5337 9.6172 9.6172
9.7527 9.7527 10.0650 10.0650 10.1135 10.1135 10.6597 10.6597
10.6683 10.6683 10.7232 10.7232 10.8937 10.8937 10.9238 10.9238
11.2378 11.2378 11.7342 11.7342 11.7873 11.7873 11.8756 11.8756
12.3070 12.3070 12.7987 12.7987 12.8129 12.8130 12.9487 12.9487
13.0998 13.0998 13.1090 13.1090
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.8033 0.8033 0.3089 0.3089
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333 0.5774 0.7290 ( 12669 PWs) bands (ev):
-44.2422 -44.2422 -44.2422 -44.2422 -44.2361 -44.2361 -44.2154 -44.2154
-44.2154 -44.2154 -44.2113 -44.2113 -21.8555 -21.8555 -21.8452 -21.8452
-21.8421 -21.8421 -21.7969 -21.7969 -21.7755 -21.7755 -21.7747 -21.7747
-19.8307 -19.8307 -19.8300 -19.8300 -19.7903 -19.7903 -19.7686 -19.7686
-19.7598 -19.7598 -19.7301 -19.7301 -19.7064 -19.7064 -19.6989 -19.6989
-19.6668 -19.6668 -19.6118 -19.6118 -19.6116 -19.6116 -19.5845 -19.5845
-1.2202 -1.2202 -1.2160 -1.2160 -1.0947 -1.0947 -0.5003 -0.5003
-0.4928 -0.4928 -0.1501 -0.1501 -0.1455 -0.1455 -0.1342 -0.1342
5.4064 5.4064 5.6386 5.6386 5.7628 5.7628 6.1001 6.1001
6.1691 6.1691 6.2015 6.2015 6.6571 6.6571 6.6808 6.6808
6.8280 6.8280 6.9686 6.9686 7.0015 7.0015 7.2370 7.2370
7.6129 7.6129 7.6790 7.6790 7.7123 7.7123 8.0038 8.0038
8.0312 8.0312 8.1136 8.1136 8.4246 8.4246 8.5517 8.5517
8.7172 8.7172 8.9777 8.9777 8.9869 8.9869 9.1526 9.1526
9.6062 9.6062 9.8956 9.8956 9.9461 9.9461 10.2424 10.2424
10.5755 10.5755 10.5870 10.5870 11.1208 11.1208 11.1324 11.1324
11.1539 11.1539 11.7017 11.7017 12.0917 12.0917 12.1481 12.1481
12.4214 12.4214 12.7283 12.7283 12.7398 12.7398 12.8204 12.8205
13.0641 13.0641 13.0697 13.0697
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774 1.0935 ( 12648 PWs) bands (ev):
-44.2346 -44.2346 -44.2346 -44.2346 -44.2279 -44.2279 -44.2177 -44.2177
-44.2177 -44.2177 -44.2144 -44.2144 -21.8512 -21.8512 -21.8435 -21.8435
-21.8406 -21.8406 -21.8194 -21.8194 -21.7976 -21.7976 -21.7971 -21.7971
-19.8376 -19.8376 -19.8327 -19.8327 -19.8026 -19.8026 -19.7933 -19.7933
-19.7819 -19.7819 -19.7600 -19.7600 -19.6973 -19.6973 -19.6895 -19.6895
-19.6584 -19.6584 -19.6394 -19.6394 -19.6324 -19.6324 -19.6032 -19.6032
-0.6864 -0.6864 -0.6844 -0.6844 -0.5989 -0.5989 -0.2896 -0.2896
-0.2865 -0.2865 -0.0283 -0.0283 -0.0242 -0.0242 -0.0039 -0.0039
5.1826 5.1826 5.1868 5.1868 5.5076 5.5076 5.8818 5.8818
6.0011 6.0011 6.0075 6.0075 6.2381 6.2381 6.2481 6.2481
6.4726 6.4726 6.9721 6.9721 6.9808 6.9808 7.1228 7.1228
7.5174 7.5174 7.6218 7.6218 7.6839 7.6839 7.7446 7.7446
7.8851 7.8851 7.9782 7.9782 8.1962 8.1962 8.3801 8.3801
8.5294 8.5294 8.6145 8.6145 8.7714 8.7714 8.9918 8.9918
9.3638 9.3638 9.5693 9.5693 9.6084 9.6084 9.9158 9.9158
10.4044 10.4044 10.4311 10.4311 11.4570 11.4570 11.5884 11.5884
11.6048 11.6048 11.6244 11.6244 12.4987 12.4987 12.5282 12.5282
12.6198 12.6198 12.7133 12.7133 12.8696 12.8696 12.8775 12.8775
13.1157 13.1159 13.1228 13.1228
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
k = 0.3333 0.5774-1.4580 ( 12630 PWs) bands (ev):
-44.2301 -44.2301 -44.2301 -44.2301 -44.2200 -44.2200 -44.2200 -44.2200
-44.2199 -44.2199 -44.2199 -44.2199 -21.8412 -21.8412 -21.8406 -21.8406
-21.8376 -21.8376 -21.8370 -21.8370 -21.8092 -21.8092 -21.8092 -21.8092
-19.8384 -19.8384 -19.8313 -19.8313 -19.8111 -19.8111 -19.8081 -19.8081
-19.7878 -19.7878 -19.7785 -19.7785 -19.6771 -19.6771 -19.6758 -19.6758
-19.6723 -19.6723 -19.6582 -19.6582 -19.6267 -19.6267 -19.6190 -19.6190
-0.3492 -0.3492 -0.3489 -0.3489 -0.2497 -0.2497 -0.2481 -0.2481
-0.1600 -0.1600 -0.1584 -0.1584 0.0090 0.0090 0.0093 0.0093
4.7476 4.7476 4.7585 4.7585 5.4217 5.4217 5.4682 5.4682
5.8589 5.8589 5.8600 5.8600 6.0842 6.0842 6.1288 6.1288
6.9129 6.9129 6.9348 6.9348 7.1791 7.1791 7.3337 7.3337
7.3956 7.3956 7.5078 7.5078 7.7777 7.7777 7.8356 7.8356
7.9536 7.9536 8.0061 8.0061 8.0842 8.0842 8.3225 8.3225
8.3336 8.3336 8.4516 8.4516 8.4791 8.4791 8.6043 8.6043
9.4244 9.4244 9.4706 9.4706 9.6244 9.6244 9.7275 9.7275
10.3814 10.3814 10.4124 10.4124 11.6587 11.6587 11.6590 11.6590
11.7207 11.7207 11.7242 11.7242 12.7441 12.7441 12.7469 12.7469
12.8268 12.8268 12.8643 12.8643 13.0706 13.0706 13.0716 13.0716
13.1870 13.1870 13.2125 13.2125
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000
the Fermi energy is 10.9129 ev
! total energy = -921.08778146 Ry
Harris-Foulkes estimate = -921.08778146 Ry
estimated scf accuracy < 8.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -486.80831595 Ry
hartree contribution = 292.08343423 Ry
xc contribution = -234.78344442 Ry
ewald contribution = -491.57903480 Ry
smearing contrib. (-TS) = -0.00042052 Ry
convergence has been achieved in 10 iterations
Writing output data file Nb3Te3As.save
init_run : 6.14s CPU 6.32s WALL ( 1 calls)
electrons : 159.30s CPU 163.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 5.44s CPU 5.51s WALL ( 1 calls)
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
Called by electrons:
c_bands : 139.87s CPU 142.27s WALL ( 10 calls)
sum_band : 17.20s CPU 18.09s WALL ( 10 calls)
v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls)
v_h : 0.02s CPU 0.01s WALL ( 11 calls)
v_xc : 0.07s CPU 0.08s WALL ( 11 calls)
newd : 2.20s CPU 3.17s WALL ( 11 calls)
mix_rho : 0.09s CPU 0.08s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.42s CPU 0.46s WALL ( 315 calls)
cegterg : 131.96s CPU 134.24s WALL ( 150 calls)
Called by sum_band:
sum_band:bec : 2.27s CPU 2.27s WALL ( 150 calls)
addusdens : 1.12s CPU 1.87s WALL ( 10 calls)
Called by *egterg:
h_psi : 75.90s CPU 76.57s WALL ( 767 calls)
s_psi : 11.21s CPU 11.21s WALL ( 767 calls)
g_psi : 0.11s CPU 0.18s WALL ( 602 calls)
cdiaghg : 31.75s CPU 32.11s WALL ( 752 calls)
cegterg:over : 6.66s CPU 6.66s WALL ( 602 calls)
cegterg:upda : 6.04s CPU 5.96s WALL ( 602 calls)
cegterg:last : 1.96s CPU 1.96s WALL ( 150 calls)
cdiaghg:chol : 2.06s CPU 2.08s WALL ( 752 calls)
cdiaghg:inve : 1.48s CPU 1.61s WALL ( 752 calls)
cdiaghg:para : 2.90s CPU 2.91s WALL ( 1504 calls)
Called by h_psi:
h_psi:vloc : 56.48s CPU 57.05s WALL ( 767 calls)
h_psi:vnl : 19.02s CPU 19.16s WALL ( 767 calls)
add_vuspsi : 10.34s CPU 10.43s WALL ( 767 calls)
General routines
calbec : 11.59s CPU 11.66s WALL ( 917 calls)
fft : 0.28s CPU 0.28s WALL ( 325 calls)
ffts : 0.02s CPU 0.03s WALL ( 84 calls)
fftw : 62.53s CPU 63.14s WALL ( 300436 calls)
interpolate : 0.08s CPU 0.08s WALL ( 84 calls)
Parallel routines
fft_scatter : 19.84s CPU 19.83s WALL ( 300845 calls)
PWSCF : 2m51.59s CPU 2m59.03s WALL
This run was terminated on: 19:39: 7 27Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=