Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:56:17
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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 24 14 4 2608 1158 184
Max 25 15 5 2617 1195 203
Sum 889 511 151 94035 42283 6865
bravais-lattice index = 14
lattice parameter (alat) = 6.2777 a.u.
unit-cell volume = 943.5626 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 82.00
number of Kohn-Sham states= 98
kinetic-energy cutoff = 48.0000 Ry
charge density cutoff = 327.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 6.277670 celldm(2)= 1.000000 celldm(3)= 4.403974
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 4.403974 )
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 0.227068 )
PseudoPot. # 1 for Hf read from file:
/users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: fb4a78a955dff820df95c575f14a6778
Pseudo is Ultrasoft + core correction, Zval = 12.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1271 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 Tl read from file:
/users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684
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 1281 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 C read from file:
/users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1073 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
Hf 12.00 178.49000 Hf( 1.00)
Tl 13.00 204.38330 Tl( 1.00)
C 4.00 12.01070 C( 1.00)
24 Sym. Ops., with inversion, found (12 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 ) ( -2.2019868 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 2.2019868 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 )
( -1 -1 0 )
( 0 0 -1 )
cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 5 60 deg rotation - cryst. axis [0,0,1]
cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 )
( -1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -2.2019868 )
isym = 6 60 deg rotation - cryst. axis [0,0,-1]
cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 )
( 1 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -2.2019868 )
isym = 7 120 deg rotation - cryst. axis [0,0,1]
cryst. s( 7) = ( 0 1 0 )
( -1 -1 0 )
( 0 0 1 )
cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 8 120 deg rotation - cryst. axis [0,0,-1]
cryst. s( 8) = ( -1 -1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 9 180 deg rotation - cryst. axis [1,-1,0]
cryst. s( 9) = ( 0 -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 ) ( 2.2019868 )
isym = 10 180 deg rotation - cryst. axis [2,1,0]
cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 )
( 0 -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 ) ( 2.2019868 )
isym = 11 180 deg rotation - cryst. axis [0,1,0]
cryst. s(11) = ( -1 -1 0 )
( 0 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 = 12 180 deg rotation - cryst. axis [1,1,0]
cryst. s(12) = ( 0 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 )
isym = 13 inversion
cryst. s(13) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 14 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 2.2019868 )
isym = 15 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -2.2019868 )
isym = 16 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s(16) = ( -1 0 0 )
( 1 1 0 )
( 0 0 1 )
cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 )
( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 2.2019868 )
isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 )
( -1 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 )
( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 2.2019868 )
isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
cryst. s(19) = ( 0 -1 0 )
( 1 1 0 )
( 0 0 -1 )
cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 )
( -0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
cryst. s(20) = ( 1 1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 )
( 0.8660254 0.5000000 -0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 )
( 1 0 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 )
( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -2.2019868 )
isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -2.2019868 )
isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
cryst. s(23) = ( 1 1 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 )
( 0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
cryst. s(24) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 1 )
cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
( -0.8660254 -0.5000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group D_6h(6/mmm)
there are 18 classes and 6 irreducible representations
the character table:
E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3
-C2 -3C2' -3C2'
G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73
G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73
G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00
G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73
G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73
G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00
-2S3 2S6 -2S6 s_h 3s_v 3s_d
-s_h -3s_v -3s_d
G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00
G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00
G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00
G_7- 1.73 -1.00 1.00 0.00 0.00 0.00
G_8- -1.73 -1.00 1.00 0.00 0.00 0.00
G_9- 0.00 2.00 -2.00 0.00 0.00 0.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
2C6 5 6
60 deg rotation - cryst. axis [0,0,1]
-2C6 -5 -6
60 deg rotation - cryst. axis [0,0,1] E
2C3 7 8
120 deg rotation - cryst. axis [0,0,1]
-2C3 -7 -8
120 deg rotation - cryst. axis [0,0,1] E
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
3C2'-3C2' 4 -4 12 -11 11 -12
180 deg rotation - cart. axis [1,0,0]
3C2''-3C2' 3 -3 9 10 -10 -9
180 deg rotation - cart. axis [0,1,0]
i 13
inversion
-i -13
inversion E
2S3 17 18
inv. 60 deg rotation - cryst. axis [0,0,1]
-2S3 -17 -18
inv. 60 deg rotation - cryst. axis [0,0,1] E
2S6 19 20
inv. 120 deg rotation - cryst. axis [0,0,1]
-2S6 -19 -20
inv. 120 deg rotation - cryst. axis [0,0,1] E
s_h -s_h 14 -14
inv. 180 deg rotation - cart. axis [0,0,1]
3s_v-3s_v 16 -16 24 -23 23 -24
inv. 180 deg rotation - cart. axis [1,0,0]
3s_d-3s_d 15 -15 21 22 -22 -21
inv. 180 deg rotation - cart. axis [0,1,0]
Cartesian axes
number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333
k( 2) = ( 0.0000000 0.0000000 0.0756892), wk = 0.0066667
k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000
k( 4) = ( 0.0000000 0.1154701 0.0756892), wk = 0.0400000
k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000
k( 6) = ( 0.0000000 0.2309401 0.0756892), wk = 0.0400000
k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000
k( 8) = ( 0.0000000 0.3464102 0.0756892), wk = 0.0400000
k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000
k( 10) = ( 0.0000000 0.4618802 0.0756892), wk = 0.0400000
k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000
k( 12) = ( 0.0000000 -0.5773503 0.0756892), wk = 0.0200000
k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000
k( 14) = ( 0.1000000 0.1732051 0.0756892), wk = 0.0400000
k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000
k( 16) = ( 0.1000000 0.2886751 0.0756892), wk = 0.0800000
k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000
k( 18) = ( 0.1000000 0.4041452 0.0756892), wk = 0.0800000
k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000
k( 20) = ( 0.1000000 0.5196152 0.0756892), wk = 0.0800000
k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000
k( 22) = ( 0.2000000 0.3464102 0.0756892), wk = 0.0400000
k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000
k( 24) = ( 0.2000000 0.4618802 0.0756892), wk = 0.0800000
k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000
k( 26) = ( 0.2000000 0.5773503 0.0756892), wk = 0.0400000
k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000
k( 28) = ( 0.3000000 0.5196152 0.0756892), wk = 0.0400000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667
k( 3) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0200000
k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000
k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000
k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000
k( 7) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0200000
k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000
k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000
k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000
k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000
k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000
k( 13) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0200000
k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000
k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000
k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000
k( 17) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0400000
k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000
k( 19) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0400000
k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000
k( 21) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000
k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000
k( 23) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0400000
k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000
k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000
k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000
k( 27) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0200000
k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000
Dense grid: 94035 G-vectors FFT dimensions: ( 40, 40, 160)
Smooth grid: 42283 G-vectors FFT dimensions: ( 27, 27, 125)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.50 Mb ( 334, 98)
NL pseudopotentials 0.59 Mb ( 167, 232)
Each V/rho on FFT grid 0.12 Mb ( 8000)
Each G-vector array 0.02 Mb ( 2611)
G-vector shells 0.01 Mb ( 1245)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.00 Mb ( 334, 392)
Each subspace H/S matrix 0.15 Mb ( 98, 98)
Each <psi_i|beta_j> matrix 0.69 Mb ( 232, 2, 98)
Arrays for rho mixing 0.98 Mb ( 8000, 8)
Initial potential from superposition of free atoms
starting charge 81.98870, renormalised to 82.00000
Starting wfc are 132 randomized atomic wfcs
total cpu time spent up to now is 5.4 secs
per-process dynamical memory: 51.4 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 11.7 secs
total energy = -757.09238242 Ry
Harris-Foulkes estimate = -759.37333200 Ry
estimated scf accuracy < 2.75531971 Ry
iteration # 2 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-03, avg # of iterations = 4.1
total cpu time spent up to now is 21.7 secs
total energy = -754.50953122 Ry
Harris-Foulkes estimate = -762.57266630 Ry
estimated scf accuracy < 28.92776737 Ry
iteration # 3 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.36E-03, avg # of iterations = 4.0
total cpu time spent up to now is 31.4 secs
total energy = -758.73810571 Ry
Harris-Foulkes estimate = -758.98869622 Ry
estimated scf accuracy < 0.76416882 Ry
iteration # 4 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.32E-04, avg # of iterations = 2.0
total cpu time spent up to now is 37.8 secs
total energy = -758.82962293 Ry
Harris-Foulkes estimate = -758.83881378 Ry
estimated scf accuracy < 0.04466370 Ry
iteration # 5 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.45E-05, avg # of iterations = 5.9
total cpu time spent up to now is 47.1 secs
total energy = -758.83059227 Ry
Harris-Foulkes estimate = -758.83474873 Ry
estimated scf accuracy < 0.01130010 Ry
iteration # 6 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.38E-05, avg # of iterations = 3.9
total cpu time spent up to now is 55.0 secs
total energy = -758.83273600 Ry
Harris-Foulkes estimate = -758.83311072 Ry
estimated scf accuracy < 0.00101852 Ry
iteration # 7 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
c_bands: 2 eigenvalues not converged
ethr = 1.24E-06, avg # of iterations = 5.8
total cpu time spent up to now is 64.0 secs
total energy = -758.83291913 Ry
Harris-Foulkes estimate = -758.83292062 Ry
estimated scf accuracy < 0.00000777 Ry
iteration # 8 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.48E-09, avg # of iterations = 4.8
total cpu time spent up to now is 74.9 secs
total energy = -758.83292507 Ry
Harris-Foulkes estimate = -758.83292588 Ry
estimated scf accuracy < 0.00000166 Ry
iteration # 9 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.03E-09, avg # of iterations = 3.0
total cpu time spent up to now is 82.0 secs
total energy = -758.83292541 Ry
Harris-Foulkes estimate = -758.83292545 Ry
estimated scf accuracy < 0.00000011 Ry
iteration # 10 ecut= 48.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.28E-10, avg # of iterations = 3.2
total cpu time spent up to now is 89.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5221 PWs) bands (ev):
-46.7108 -46.7108 -46.7108 -46.7108 -46.6839 -46.6839 -46.6839 -46.6839
-21.0158 -21.0158 -21.0149 -21.0149 -20.9176 -20.9176 -20.9162 -20.9162
-13.5162 -13.5162 -13.5092 -13.5092 -13.1754 -13.1754 -13.1669 -13.1669
-13.0990 -13.0990 -13.0989 -13.0989 -13.0427 -13.0427 -13.0422 -13.0422
2.2632 2.2632 2.2633 2.2633 2.2848 2.2848 2.2887 2.2887
3.3976 3.3976 3.6405 3.6405 4.3077 4.3077 4.3095 4.3095
4.3430 4.3430 4.3432 4.3432 4.6126 4.6126 4.6138 4.6138
5.4822 5.4822 6.1875 6.1875 8.8242 8.8242 10.0110 10.0110
11.9411 11.9411 12.3993 12.3993 12.4516 12.4516 12.4534 12.4534
12.5033 12.5033 13.3968 13.3968 14.9730 14.9730 15.6085 15.6085
16.0515 16.0515 16.1169 16.1169 16.3713 16.3713 16.4011 16.4011
17.6009 17.6009 17.8035 17.8036 17.9007 17.9007 18.0513 18.0516
18.5937 18.5939
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 0.0016 0.0016 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0757 ( 5215 PWs) bands (ev):
-46.7108 -46.7108 -46.7108 -46.7108 -46.6839 -46.6839 -46.6839 -46.6839
-21.0156 -21.0156 -21.0151 -21.0151 -20.9171 -20.9171 -20.9166 -20.9166
-13.5146 -13.5146 -13.5110 -13.5110 -13.1731 -13.1731 -13.1690 -13.1690
-13.0989 -13.0989 -13.0989 -13.0989 -13.0424 -13.0424 -13.0423 -13.0423
2.2632 2.2632 2.2632 2.2632 2.2859 2.2859 2.2878 2.2878
3.4499 3.4499 3.5698 3.5698 4.3082 4.3082 4.3091 4.3091
4.3430 4.3430 4.3431 4.3431 4.6129 4.6129 4.6135 4.6135
5.6489 5.6489 5.9955 5.9955 9.0960 9.0960 9.6646 9.6646
12.3260 12.3260 12.4121 12.4121 12.4382 12.4382 12.4656 12.4656
12.4906 12.4906 13.0133 13.0133 15.2044 15.2044 15.5013 15.5013
16.0694 16.0694 16.1021 16.1021 16.3820 16.3820 16.3967 16.3967
17.6637 17.6637 17.8137 17.8137 17.8557 17.8558 17.9782 17.9782
18.5972 18.5978
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155-0.0000 ( 5258 PWs) bands (ev):
-46.7081 -46.7081 -46.7081 -46.7081 -46.6824 -46.6824 -46.6823 -46.6823
-21.0218 -21.0218 -21.0210 -21.0210 -20.9281 -20.9281 -20.9270 -20.9270
-13.5165 -13.5165 -13.5102 -13.5102 -13.1978 -13.1978 -13.1906 -13.1906
-13.1216 -13.1216 -13.1213 -13.1213 -13.0732 -13.0732 -13.0732 -13.0732
2.2700 2.2700 2.2702 2.2702 2.2970 2.2970 2.2990 2.2990
3.5624 3.5624 3.7605 3.7605 4.3229 4.3229 4.3284 4.3284
4.3753 4.3753 4.3781 4.3781 4.5893 4.5893 4.6043 4.6043
5.6544 5.6544 6.2513 6.2513 9.0980 9.0980 10.2007 10.2007
11.4167 11.4167 12.1588 12.1588 12.4675 12.4675 12.5072 12.5072
12.8645 12.8645 13.3866 13.3866 15.0718 15.0718 15.6373 15.6373
15.6697 15.6697 15.8295 15.8295 16.4353 16.4353 16.4819 16.4819
17.0218 17.0218 17.4548 17.4548 17.5318 17.5318 17.8599 17.8599
18.5445 18.5446
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1155 0.0757 ( 5240 PWs) bands (ev):
-46.7081 -46.7081 -46.7081 -46.7081 -46.6824 -46.6824 -46.6823 -46.6823
-21.0215 -21.0215 -21.0211 -21.0211 -20.9277 -20.9277 -20.9272 -20.9272
-13.5149 -13.5149 -13.5117 -13.5117 -13.1958 -13.1958 -13.1923 -13.1923
-13.1215 -13.1215 -13.1214 -13.1214 -13.0732 -13.0732 -13.0732 -13.0732
2.2701 2.2701 2.2702 2.2702 2.2975 2.2975 2.2985 2.2985
3.6068 3.6068 3.7053 3.7053 4.3237 4.3237 4.3264 4.3264
4.3758 4.3758 4.3771 4.3771 4.5916 4.5916 4.5986 4.5986
5.7991 5.7991 6.0938 6.0938 9.3324 9.3324 9.8518 9.8518
11.7164 11.7164 12.0596 12.0596 12.4769 12.4769 12.4968 12.4968
12.9363 12.9363 13.1860 13.1860 15.2711 15.2711 15.5649 15.5649
15.6793 15.6793 15.7449 15.7449 16.4455 16.4455 16.4687 16.4687
17.1514 17.1514 17.3915 17.3915 17.5657 17.5657 17.7560 17.7560
18.5553 18.5572
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 5274 PWs) bands (ev):
-46.7008 -46.7008 -46.7008 -46.7008 -46.6784 -46.6784 -46.6784 -46.6784
-21.0368 -21.0368 -21.0359 -21.0359 -20.9561 -20.9561 -20.9555 -20.9555
-13.5196 -13.5196 -13.5150 -13.5150 -13.2750 -13.2750 -13.2706 -13.2706
-13.1834 -13.1834 -13.1826 -13.1826 -13.1260 -13.1260 -13.1247 -13.1247
2.2754 2.2754 2.2759 2.2759 2.3191 2.3191 2.3277 2.3277
3.9696 3.9696 4.0487 4.0487 4.3360 4.3360 4.3397 4.3397
4.4401 4.4401 4.4904 4.4904 4.5734 4.5734 4.6146 4.6146
6.2018 6.2018 6.5334 6.5334 9.7891 9.7891 10.6946 10.6946
10.8530 10.8530 11.6134 11.6134 12.5220 12.5220 12.5532 12.5532
12.9724 12.9724 13.5042 13.5042 14.6770 14.6770 14.7985 14.7985
15.2839 15.2839 15.9094 15.9094 16.3943 16.3943 16.8039 16.8039
16.9952 16.9952 17.2609 17.2609 17.4830 17.4831 17.9906 17.9906
18.2266 18.2266
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 0.9983 0.9983
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0757 ( 5285 PWs) bands (ev):
-46.7008 -46.7008 -46.7008 -46.7008 -46.6784 -46.6784 -46.6784 -46.6784
-21.0366 -21.0366 -21.0362 -21.0362 -20.9560 -20.9560 -20.9557 -20.9557
-13.5185 -13.5185 -13.5163 -13.5163 -13.2739 -13.2739 -13.2717 -13.2717
-13.1833 -13.1833 -13.1828 -13.1828 -13.1257 -13.1257 -13.1250 -13.1250
2.2755 2.2755 2.2758 2.2758 2.3213 2.3213 2.3256 2.3256
3.9896 3.9896 4.0292 4.0292 4.3368 4.3368 4.3387 4.3387
4.4530 4.4530 4.4785 4.4785 4.5803 4.5803 4.6001 4.6001
6.2844 6.2844 6.4495 6.4495 9.9381 9.9381 10.3096 10.3096
11.1993 11.1993 11.4971 11.4971 12.5298 12.5298 12.5452 12.5452
13.1011 13.1011 13.3630 13.3630 14.7159 14.7159 14.7744 14.7744
15.4031 15.4031 15.6869 15.6869 16.6306 16.6306 16.8212 16.8212
16.9491 16.9491 17.0851 17.0851 17.6106 17.6106 17.8542 17.8542
18.3371 18.3371
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 0.9997 0.9997
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 5296 PWs) bands (ev):
-46.6913 -46.6913 -46.6913 -46.6913 -46.6739 -46.6739 -46.6739 -46.6739
-21.0538 -21.0538 -21.0534 -21.0534 -20.9926 -20.9926 -20.9922 -20.9922
-13.5319 -13.5319 -13.5299 -13.5299 -13.3872 -13.3872 -13.3846 -13.3846
-13.2601 -13.2601 -13.2579 -13.2579 -13.1578 -13.1578 -13.1563 -13.1563
2.2701 2.2701 2.2706 2.2706 2.3315 2.3315 2.3423 2.3423
4.2313 4.2313 4.3116 4.3116 4.3484 4.3484 4.4029 4.4029
4.4817 4.4817 4.6558 4.6558 4.6675 4.6675 4.7139 4.7139
7.0958 7.0958 7.2924 7.2924 10.0534 10.0534 10.8760 10.8760
11.2167 11.2167 11.4230 11.4230 12.5119 12.5119 12.5486 12.5486
12.8351 12.8351 13.6098 13.6098 13.8991 13.8991 14.0980 14.0980
14.6895 14.6895 14.9067 14.9067 16.9926 16.9926 17.1128 17.1128
17.3349 17.3349 17.6981 17.6981 17.7373 17.7373 18.1353 18.1353
18.4811 18.4811
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 0.1739 0.1739 0.0000 0.0000 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 0.3464 0.0757 ( 5303 PWs) bands (ev):
-46.6913 -46.6913 -46.6913 -46.6913 -46.6739 -46.6739 -46.6739 -46.6739
-21.0538 -21.0538 -21.0535 -21.0535 -20.9925 -20.9925 -20.9923 -20.9923
-13.5314 -13.5314 -13.5304 -13.5304 -13.3865 -13.3865 -13.3853 -13.3853
-13.2596 -13.2596 -13.2585 -13.2585 -13.1575 -13.1575 -13.1567 -13.1567
2.2702 2.2702 2.2704 2.2704 2.3342 2.3342 2.3396 2.3396
4.2504 4.2504 4.2926 4.2926 4.3512 4.3512 4.3675 4.3675
4.5428 4.5428 4.6167 4.6167 4.6865 4.6865 4.7045 4.7045
7.1418 7.1418 7.2398 7.2398 10.2112 10.2112 10.5880 10.5880
11.3345 11.3345 11.4066 11.4066 12.5211 12.5211 12.5389 12.5389
13.0294 13.0294 13.3990 13.3990 13.9808 13.9808 14.0649 14.0649
14.7464 14.7464 14.8542 14.8542 17.0124 17.0124 17.0650 17.0650
17.3172 17.3173 17.5006 17.5006 17.8921 17.8921 18.1555 18.1555
18.3691 18.3691
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 0.9088 0.9088 0.0000 0.0000 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 0.4619-0.0000 ( 5326 PWs) bands (ev):
-46.6829 -46.6829 -46.6829 -46.6829 -46.6711 -46.6711 -46.6710 -46.6710
-21.0653 -21.0653 -21.0649 -21.0649 -21.0252 -21.0252 -21.0248 -21.0248
-13.5503 -13.5503 -13.5490 -13.5490 -13.4878 -13.4878 -13.4862 -13.4862
-13.3021 -13.3021 -13.2998 -13.2998 -13.1795 -13.1795 -13.1784 -13.1784
2.2590 2.2590 2.2594 2.2594 2.3302 2.3302 2.3367 2.3367
4.2369 4.2369 4.2579 4.2579 4.4060 4.4060 4.4331 4.4331
4.6930 4.6930 4.7495 4.7495 4.8571 4.8571 4.8854 4.8854
8.2609 8.2609 8.5780 8.5780 9.9123 9.9123 10.4235 10.4235
11.7307 11.7307 11.7790 11.7790 12.4386 12.4386 12.5038 12.5038
12.8660 12.8660 13.0308 13.0308 13.2591 13.2591 13.6733 13.6733
13.7949 13.7949 13.8504 13.8504 17.2469 17.2469 17.4913 17.4913
17.7836 17.7836 17.9100 17.9100 18.2294 18.2295 18.3654 18.3655
18.5016 18.5017
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 0.0000 0.0000 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 0.0757 ( 5320 PWs) bands (ev):
-46.6829 -46.6829 -46.6829 -46.6829 -46.6711 -46.6711 -46.6710 -46.6710
-21.0652 -21.0652 -21.0649 -21.0649 -21.0251 -21.0251 -21.0249 -21.0249
-13.5500 -13.5500 -13.5493 -13.5493 -13.4874 -13.4874 -13.4866 -13.4866
-13.3015 -13.3015 -13.3003 -13.3003 -13.1792 -13.1792 -13.1787 -13.1787
2.2591 2.2591 2.2593 2.2593 2.3318 2.3318 2.3351 2.3351
4.2423 4.2423 4.2528 4.2528 4.4117 4.4117 4.4251 4.4251
4.7066 4.7066 4.7343 4.7343 4.8661 4.8661 4.8798 4.8798
8.3273 8.3273 8.4826 8.4826 10.0516 10.0516 10.3035 10.3035
11.7450 11.7450 11.7696 11.7696 12.4566 12.4566 12.4900 12.4900
12.8821 12.8821 12.9507 12.9507 13.4048 13.4048 13.6005 13.6005
13.8011 13.8011 13.8306 13.8306 17.3516 17.3516 17.5325 17.5325
17.7512 17.7512 17.8893 17.8893 17.9825 17.9825 18.0963 18.0963
18.7834 18.7834
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 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 5330 PWs) bands (ev):
-46.6793 -46.6793 -46.6793 -46.6793 -46.6704 -46.6704 -46.6704 -46.6704
-21.0679 -21.0679 -21.0674 -21.0674 -21.0396 -21.0396 -21.0391 -21.0391
-13.5472 -13.5472 -13.5449 -13.5449 -13.5410 -13.5410 -13.5400 -13.5400
-13.3122 -13.3122 -13.3099 -13.3099 -13.1881 -13.1881 -13.1871 -13.1871
2.2535 2.2535 2.2538 2.2538 2.3283 2.3283 2.3300 2.3300
4.2269 4.2269 4.2296 4.2296 4.4167 4.4167 4.4472 4.4472
4.7472 4.7472 4.7896 4.7896 4.9196 4.9196 4.9878 4.9878
9.2677 9.2677 9.6816 9.6816 9.7627 9.7627 9.9111 9.9111
11.5661 11.5661 11.8078 11.8078 11.9286 11.9286 12.4054 12.4054
12.4733 12.4733 12.5857 12.5857 13.2271 13.2271 13.4610 13.4610
13.8273 13.8273 13.8547 13.8547 17.2811 17.2811 17.6747 17.6747
17.8998 17.8998 17.9329 17.9329 18.1599 18.1599 18.6957 18.6957
18.9609 18.9610
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 0.0000 0.0000 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 = 0.0000-0.5774 0.0757 ( 5318 PWs) bands (ev):
-46.6793 -46.6793 -46.6793 -46.6793 -46.6704 -46.6704 -46.6704 -46.6704
-21.0678 -21.0678 -21.0675 -21.0675 -21.0393 -21.0393 -21.0391 -21.0391
-13.5465 -13.5465 -13.5454 -13.5454 -13.5407 -13.5407 -13.5402 -13.5402
-13.3117 -13.3117 -13.3105 -13.3105 -13.1878 -13.1878 -13.1873 -13.1873
2.2536 2.2536 2.2537 2.2537 2.3288 2.3288 2.3296 2.3296
4.2276 4.2276 4.2289 4.2289 4.4242 4.4242 4.4394 4.4394
4.7549 4.7549 4.7750 4.7750 4.9408 4.9408 4.9739 4.9739
9.3484 9.3484 9.5414 9.5414 9.8183 9.8183 9.8795 9.8795
11.7314 11.7314 11.8224 11.8224 11.9581 11.9581 12.2739 12.2739
12.4593 12.4593 12.4806 12.4806 13.3218 13.3218 13.4257 13.4257
13.8338 13.8338 13.8475 13.8475 17.4442 17.4442 17.7707 17.7707
17.9065 17.9065 17.9446 17.9446 18.0030 18.0030 18.3742 18.3742
19.2082 19.2089
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 0.0000 0.0000 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 = 0.1000 0.1732-0.0000 ( 5241 PWs) bands (ev):
-46.7031 -46.7031 -46.7030 -46.7030 -46.6796 -46.6796 -46.6796 -46.6796
-21.0320 -21.0320 -21.0312 -21.0312 -20.9471 -20.9471 -20.9465 -20.9465
-13.5177 -13.5177 -13.5126 -13.5126 -13.2484 -13.2484 -13.2435 -13.2435
-13.1616 -13.1616 -13.1609 -13.1609 -13.1162 -13.1162 -13.1155 -13.1155
2.2734 2.2734 2.2844 2.2844 2.3108 2.3108 2.3180 2.3180
3.8513 3.8513 3.9613 3.9613 4.3136 4.3136 4.3639 4.3639
4.4271 4.4271 4.4575 4.4575 4.5581 4.5581 4.6060 4.6060
6.0195 6.0195 6.4233 6.4233 9.6014 9.6014 10.5502 10.5502
10.9620 10.9620 11.7770 11.7770 12.4147 12.4147 12.4861 12.4861
13.1361 13.1361 13.4541 13.4541 14.9982 14.9982 15.1230 15.1230
15.2135 15.2135 15.8985 15.8985 16.3860 16.3860 16.6545 16.6545
16.8294 16.8294 17.1112 17.1112 17.5024 17.5024 17.7680 17.7681
18.5525 18.5528
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 0.0003 0.0003 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1000 0.1732 0.0757 ( 5269 PWs) bands (ev):
-46.7031 -46.7031 -46.7031 -46.7031 -46.6796 -46.6796 -46.6796 -46.6796
-21.0321 -21.0321 -21.0315 -21.0315 -20.9470 -20.9470 -20.9468 -20.9468
-13.5166 -13.5166 -13.5140 -13.5140 -13.2472 -13.2472 -13.2448 -13.2448
-13.1617 -13.1617 -13.1610 -13.1610 -13.1162 -13.1162 -13.1156 -13.1156
2.2733 2.2733 2.2845 2.2845 2.3112 2.3112 2.3175 2.3175
3.8780 3.8780 3.9340 3.9340 4.3151 4.3151 4.3604 4.3604
4.4275 4.4275 4.4573 4.4573 4.5640 4.5640 4.5935 4.5935
6.1198 6.1198 6.3206 6.3206 9.7701 9.7701 10.1834 10.1834
11.3022 11.3022 11.6501 11.6501 12.4305 12.4305 12.4754 12.4754
13.1954 13.1954 13.3507 13.3507 15.0254 15.0254 15.0887 15.0887
15.3825 15.3825 15.7172 15.7172 16.4278 16.4278 16.5538 16.5538
17.0475 17.0475 17.1815 17.1815 17.4318 17.4318 17.6119 17.6119
18.6030 18.6032
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 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1000 0.2887-0.0000 ( 5288 PWs) bands (ev):
-46.6947 -46.6947 -46.6946 -46.6946 -46.6754 -46.6754 -46.6754 -46.6754
-21.0481 -21.0481 -21.0476 -21.0476 -20.9795 -20.9795 -20.9791 -20.9791
-13.5234 -13.5234 -13.5205 -13.5205 -13.3436 -13.3436 -13.3406 -13.3406
-13.2349 -13.2349 -13.2330 -13.2330 -13.1565 -13.1565 -13.1549 -13.1549
2.2777 2.2777 2.2917 2.2917 2.3260 2.3260 2.3354 2.3354
4.1813 4.1813 4.2816 4.2816 4.3165 4.3165 4.3872 4.3872
4.4624 4.4624 4.5460 4.5460 4.6096 4.6096 4.6755 4.6755
6.7732 6.7732 6.9333 6.9333 10.2627 10.2627 10.7401 10.7401
11.0691 11.0691 11.3314 11.3314 12.2315 12.2315 12.4392 12.4392
13.1852 13.1852 13.5766 13.5766 14.2565 14.2565 14.6126 14.6126
15.1496 15.1496 15.3840 15.3840 16.1645 16.1645 16.6072 16.6072
16.9701 16.9701 17.5113 17.5113 17.7018 17.7018 18.0731 18.0731
18.2630 18.2630
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1000 0.2887 0.0757 ( 5285 PWs) bands (ev):
-46.6947 -46.6947 -46.6947 -46.6947 -46.6754 -46.6754 -46.6754 -46.6754
-21.0479 -21.0479 -21.0477 -21.0477 -20.9794 -20.9794 -20.9792 -20.9792
-13.5227 -13.5227 -13.5212 -13.5212 -13.3429 -13.3429 -13.3413 -13.3413
-13.2347 -13.2347 -13.2332 -13.2332 -13.1562 -13.1562 -13.1552 -13.1552
2.2776 2.2776 2.2918 2.2918 2.3278 2.3278 2.3336 2.3336
4.1945 4.1945 4.2420 4.2420 4.3414 4.3414 4.3864 4.3864
4.4877 4.4877 4.5306 4.5306 4.6083 4.6083 4.6677 4.6677
6.8128 6.8128 6.8935 6.8935 10.3525 10.3525 10.5818 10.5818
11.1625 11.1625 11.2968 11.2968 12.2814 12.2814 12.3894 12.3894
13.2832 13.2832 13.4758 13.4758 14.3314 14.3314 14.5018 14.5018
15.2405 15.2405 15.3842 15.3842 16.1685 16.1685 16.4125 16.4125
17.1413 17.1413 17.4518 17.4518 17.8921 17.8921 18.1099 18.1099
18.1869 18.1869
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1000 0.4041-0.0000 ( 5320 PWs) bands (ev):
-46.6856 -46.6856 -46.6856 -46.6856 -46.6718 -46.6718 -46.6718 -46.6718
-21.0622 -21.0622 -21.0619 -21.0619 -21.0143 -21.0143 -21.0138 -21.0138
-13.5376 -13.5376 -13.5366 -13.5366 -13.4451 -13.4451 -13.4434 -13.4434
-13.2970 -13.2970 -13.2945 -13.2945 -13.1862 -13.1862 -13.1848 -13.1848
2.2746 2.2746 2.2851 2.2851 2.3321 2.3321 2.3397 2.3397
4.2496 4.2496 4.2892 4.2892 4.4018 4.4018 4.4397 4.4397
4.6056 4.6056 4.6731 4.6731 4.7843 4.7843 4.8279 4.8279
7.8059 7.8059 8.0002 8.0002 10.1288 10.1288 10.7271 10.7271
11.5635 11.5635 11.6514 11.6514 12.1151 12.1151 12.3356 12.3356
13.0672 13.0672 13.5448 13.5448 13.6496 13.6496 13.9976 13.9976
14.2586 14.2586 14.4962 14.4962 16.4966 16.4966 16.6249 16.6249
17.0930 17.0930 17.5834 17.5834 17.9383 17.9383 18.0845 18.0845
18.6696 18.6697
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 0.0000 0.0000 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 = 0.1000 0.4041 0.0757 ( 5313 PWs) bands (ev):
-46.6856 -46.6856 -46.6856 -46.6856 -46.6718 -46.6718 -46.6718 -46.6718
-21.0621 -21.0621 -21.0619 -21.0619 -21.0142 -21.0142 -21.0139 -21.0139
-13.5374 -13.5374 -13.5367 -13.5367 -13.4447 -13.4447 -13.4438 -13.4438
-13.2967 -13.2967 -13.2948 -13.2948 -13.1859 -13.1859 -13.1851 -13.1851
2.2746 2.2746 2.2851 2.2851 2.3340 2.3340 2.3379 2.3379
4.2543 4.2543 4.2853 4.2853 4.4056 4.4056 4.4286 4.4286
4.6185 4.6185 4.6702 4.6702 4.7811 4.7811 4.8274 4.8274
7.8493 7.8493 7.9472 7.9472 10.2622 10.2622 10.5545 10.5545
11.5996 11.5996 11.6448 11.6448 12.1751 12.1751 12.2846 12.2846
13.1626 13.1626 13.3676 13.3676 13.8124 13.8124 13.9756 13.9756
14.2718 14.2718 14.4092 14.4092 16.5018 16.5018 16.6467 16.6467
17.2558 17.2558 17.5153 17.5153 17.7726 17.7726 17.9979 17.9979
18.8760 18.8760
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 0.0000 0.0000 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 = 0.1000 0.5196-0.0000 ( 5305 PWs) bands (ev):
-46.6793 -46.6793 -46.6793 -46.6793 -46.6704 -46.6704 -46.6703 -46.6703
-21.0680 -21.0680 -21.0677 -21.0677 -21.0386 -21.0386 -21.0383 -21.0383
-13.5499 -13.5499 -13.5484 -13.5484 -13.5134 -13.5134 -13.5127 -13.5127
-13.3231 -13.3231 -13.3208 -13.3208 -13.2044 -13.2044 -13.2036 -13.2036
2.2689 2.2689 2.2768 2.2768 2.3309 2.3309 2.3354 2.3354
4.2431 4.2431 4.2518 4.2518 4.4266 4.4266 4.4443 4.4443
4.6989 4.6989 4.7396 4.7396 4.9418 4.9418 4.9734 4.9734
9.0396 9.0396 9.3185 9.3185 10.0292 10.0292 10.1950 10.1950
11.7665 11.7665 11.8487 11.8487 12.0501 12.0501 12.1826 12.1826
12.4338 12.4338 12.8293 12.8293 13.3152 13.3152 13.7618 13.7618
13.8368 13.8368 14.1324 14.1324 16.4594 16.4594 17.1586 17.1586
17.3443 17.3443 17.6884 17.6884 18.2314 18.2314 18.4338 18.4338
18.9160 18.9160
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 0.0000 0.0000 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 = 0.1000 0.5196 0.0757 ( 5306 PWs) bands (ev):
-46.6793 -46.6793 -46.6793 -46.6793 -46.6704 -46.6704 -46.6704 -46.6704
-21.0679 -21.0679 -21.0677 -21.0677 -21.0386 -21.0386 -21.0383 -21.0383
-13.5496 -13.5496 -13.5487 -13.5487 -13.5133 -13.5133 -13.5129 -13.5129
-13.3228 -13.3228 -13.3211 -13.3211 -13.2042 -13.2042 -13.2038 -13.2038
2.2689 2.2689 2.2768 2.2768 2.3314 2.3314 2.3349 2.3349
4.2438 4.2438 4.2509 4.2509 4.4292 4.4292 4.4417 4.4417
4.7005 4.7005 4.7371 4.7371 4.9453 4.9453 4.9710 4.9710
9.0985 9.0985 9.2367 9.2367 10.0798 10.0798 10.1607 10.1607
11.8067 11.8067 11.8459 11.8459 12.0746 12.0746 12.1746 12.1746
12.4766 12.4766 12.6596 12.6596 13.4469 13.4469 13.6422 13.6422
13.9421 13.9421 14.0842 14.0842 16.5791 16.5791 16.8981 16.8981
17.5492 17.5492 17.7231 17.7231 18.1396 18.1396 18.2913 18.2913
19.1079 19.1079
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 0.0000 0.0000 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 ( 5303 PWs) bands (ev):
-46.6866 -46.6866 -46.6866 -46.6866 -46.6722 -46.6722 -46.6721 -46.6721
-21.0608 -21.0608 -21.0606 -21.0606 -21.0101 -21.0101 -21.0096 -21.0096
-13.5279 -13.5279 -13.5268 -13.5268 -13.4247 -13.4247 -13.4228 -13.4228
-13.2948 -13.2948 -13.2921 -13.2921 -13.1990 -13.1990 -13.1975 -13.1975
2.2919 2.2919 2.3101 2.3101 2.3296 2.3296 2.3361 2.3361
4.2526 4.2526 4.2999 4.2999 4.4316 4.4316 4.4734 4.4734
4.5435 4.5435 4.5845 4.5845 4.7432 4.7432 4.8204 4.8204
7.7162 7.7162 7.7412 7.7412 10.4572 10.4572 10.9281 10.9281
11.1579 11.1579 11.5946 11.5946 11.9391 11.9391 12.2070 12.2070
13.3411 13.3411 13.4061 13.4061 13.9393 13.9393 14.3149 14.3149
15.1029 15.1029 15.2826 15.2826 15.4289 15.4289 16.1059 16.1059
16.2775 16.2775 17.3768 17.3768 17.7688 17.7688 17.9772 17.9772
18.8776 18.8777
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0757 ( 5303 PWs) bands (ev):
-46.6866 -46.6866 -46.6866 -46.6866 -46.6722 -46.6722 -46.6721 -46.6721
-21.0608 -21.0608 -21.0606 -21.0606 -21.0100 -21.0100 -21.0097 -21.0097
-13.5277 -13.5277 -13.5269 -13.5269 -13.4244 -13.4244 -13.4232 -13.4232
-13.2947 -13.2947 -13.2922 -13.2922 -13.1988 -13.1988 -13.1977 -13.1977
2.2918 2.2918 2.3101 2.3101 2.3312 2.3312 2.3346 2.3346
4.2572 4.2572 4.2941 4.2941 4.4372 4.4372 4.4591 4.4591
4.5568 4.5568 4.5819 4.5819 4.7525 4.7525 4.8103 4.8103
7.7162 7.7162 7.7411 7.7411 10.5273 10.5273 10.7307 10.7307
11.3607 11.3607 11.5556 11.5556 11.9712 11.9712 12.1125 12.1125
13.3545 13.3545 13.3873 13.3873 14.0899 14.0899 14.3161 14.3161
14.8840 14.8840 15.0897 15.0897 15.6282 15.6282 16.0422 16.0422
16.7199 16.7199 17.4244 17.4244 17.4744 17.4744 17.6994 17.6994
18.8966 18.8966
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
0.5285 0.5285 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 5322 PWs) bands (ev):
-46.6793 -46.6793 -46.6793 -46.6793 -46.6704 -46.6704 -46.6703 -46.6703
-21.0684 -21.0684 -21.0682 -21.0682 -21.0376 -21.0376 -21.0373 -21.0373
-13.5393 -13.5393 -13.5380 -13.5380 -13.4796 -13.4796 -13.4791 -13.4791
-13.3412 -13.3412 -13.3385 -13.3385 -13.2364 -13.2364 -13.2353 -13.2353
2.3003 2.3003 2.3053 2.3053 2.3343 2.3343 2.3491 2.3491
4.2815 4.2815 4.2926 4.2926 4.4414 4.4414 4.4616 4.4616
4.6037 4.6037 4.6349 4.6349 4.9480 4.9480 4.9800 4.9800
8.8460 8.8460 8.9503 8.9503 10.4176 10.4176 10.6123 10.6123
11.4874 11.4874 11.8056 11.8056 11.9587 11.9587 12.0390 12.0390
13.0937 13.0937 13.2720 13.2720 13.4783 13.4783 13.7425 13.7425
14.5286 14.5286 14.8348 14.8348 15.4546 15.4546 16.0564 16.0564
16.2907 16.2907 17.5854 17.5854 17.8368 17.8368 18.0306 18.0306
18.3107 18.3107
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 0.9766 0.9766 0.0000 0.0000 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 0.4619 0.0757 ( 5313 PWs) bands (ev):
-46.6793 -46.6793 -46.6793 -46.6793 -46.6704 -46.6704 -46.6703 -46.6703
-21.0683 -21.0683 -21.0681 -21.0681 -21.0376 -21.0376 -21.0372 -21.0372
-13.5389 -13.5389 -13.5383 -13.5383 -13.4795 -13.4795 -13.4791 -13.4791
-13.3410 -13.3410 -13.3386 -13.3386 -13.2362 -13.2362 -13.2355 -13.2355
2.3005 2.3005 2.3051 2.3051 2.3345 2.3345 2.3489 2.3489
4.2819 4.2819 4.2922 4.2922 4.4457 4.4457 4.4565 4.4565
4.6042 4.6042 4.6348 4.6348 4.9520 4.9520 4.9764 4.9764
8.8676 8.8676 8.9261 8.9261 10.4601 10.4601 10.5563 10.5563
11.5806 11.5806 11.7496 11.7496 11.9581 11.9581 12.0056 12.0056
13.1018 13.1018 13.2350 13.2350 13.5510 13.5510 13.7348 13.7348
14.5152 14.5152 14.7227 14.7227 15.6709 15.6709 15.9912 15.9912
16.4401 16.4401 17.0118 17.0118 17.9084 17.9084 18.0128 18.0128
18.8560 18.8561
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 0.0000 0.0000 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 0.5774-0.0000 ( 5319 PWs) bands (ev):
-46.6758 -46.6758 -46.6758 -46.6758 -46.6703 -46.6703 -46.6703 -46.6703
-21.0690 -21.0690 -21.0688 -21.0688 -21.0503 -21.0503 -21.0500 -21.0500
-13.5507 -13.5507 -13.5490 -13.5490 -13.4932 -13.4932 -13.4928 -13.4928
-13.3578 -13.3578 -13.3557 -13.3557 -13.2517 -13.2517 -13.2507 -13.2507
2.2999 2.2999 2.3025 2.3025 2.3360 2.3360 2.3558 2.3558
4.2848 4.2848 4.2943 4.2943 4.4492 4.4492 4.4535 4.4535
4.6126 4.6126 4.6526 4.6526 5.0316 5.0316 5.0436 5.0436
9.7608 9.7608 9.8169 9.8169 10.1604 10.1604 10.4018 10.4018
11.4904 11.4904 11.5961 11.5961 12.0161 12.0161 12.0512 12.0512
12.4783 12.4783 12.9273 12.9273 13.5292 13.5292 13.7882 13.7882
14.2081 14.2081 14.6407 14.6407 15.3080 15.3080 16.3471 16.3471
16.7372 16.7372 17.5643 17.5643 17.6998 17.6998 18.3986 18.3986
18.5406 18.5406
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 0.0000 0.0000 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 0.0757 ( 5306 PWs) bands (ev):
-46.6758 -46.6758 -46.6758 -46.6758 -46.6703 -46.6703 -46.6703 -46.6703
-21.0690 -21.0690 -21.0687 -21.0687 -21.0503 -21.0503 -21.0500 -21.0500
-13.5504 -13.5504 -13.5492 -13.5492 -13.4930 -13.4930 -13.4928 -13.4928
-13.3576 -13.3576 -13.3558 -13.3558 -13.2514 -13.2514 -13.2509 -13.2509
2.3005 2.3005 2.3020 2.3020 2.3360 2.3360 2.3558 2.3558
4.2856 4.2856 4.2934 4.2934 4.4494 4.4494 4.4534 4.4534
4.6126 4.6126 4.6526 4.6526 5.0303 5.0303 5.0449 5.0449
9.7640 9.7640 9.8149 9.8149 10.2095 10.2095 10.3320 10.3320
11.5197 11.5197 11.6009 11.6009 12.0179 12.0179 12.0436 12.0436
12.5668 12.5668 12.7903 12.7903 13.5476 13.5476 13.7419 13.7419
14.3139 14.3139 14.5785 14.5785 15.5309 15.5309 16.0364 16.0364
16.8398 16.8398 17.1973 17.1973 18.1082 18.1082 18.3739 18.3739
18.8666 18.8681
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 0.0000 0.0000 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 = 0.3000 0.5196-0.0000 ( 5301 PWs) bands (ev):
-46.6741 -46.6741 -46.6741 -46.6741 -46.6707 -46.6707 -46.6707 -46.6707
-21.0686 -21.0686 -21.0684 -21.0684 -21.0553 -21.0553 -21.0550 -21.0550
-13.5500 -13.5500 -13.5484 -13.5484 -13.4686 -13.4686 -13.4676 -13.4676
-13.3797 -13.3797 -13.3785 -13.3785 -13.2797 -13.2797 -13.2781 -13.2781
2.3061 2.3061 2.3169 2.3169 2.3421 2.3421 2.3745 2.3745
4.3185 4.3185 4.3461 4.3461 4.4613 4.4613 4.4736 4.4736
4.5310 4.5310 4.5780 4.5780 5.0620 5.0620 5.0804 5.0804
9.7530 9.7530 9.9151 9.9151 10.5731 10.5731 10.7303 10.7303
11.1673 11.1673 11.3817 11.3817 12.0574 12.0574 12.1391 12.1391
12.8527 12.8527 13.2312 13.2312 13.5416 13.5416 13.8238 13.8238
14.1169 14.1169 14.5134 14.5134 15.0881 15.0881 16.1439 16.1439
16.4928 16.4928 17.1620 17.1620 17.4741 17.4741 18.1704 18.1704
18.3348 18.3348
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 0.0000 0.0000 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 = 0.3000 0.5196 0.0757 ( 5306 PWs) bands (ev):
-46.6741 -46.6741 -46.6741 -46.6741 -46.6707 -46.6707 -46.6707 -46.6707
-21.0686 -21.0686 -21.0684 -21.0684 -21.0554 -21.0554 -21.0550 -21.0550
-13.5498 -13.5498 -13.5487 -13.5487 -13.4686 -13.4686 -13.4676 -13.4676
-13.3797 -13.3797 -13.3785 -13.3785 -13.2793 -13.2793 -13.2785 -13.2785
2.3062 2.3062 2.3168 2.3168 2.3421 2.3421 2.3745 2.3745
4.3186 4.3186 4.3461 4.3461 4.4628 4.4628 4.4717 4.4717
4.5311 4.5311 4.5780 4.5780 5.0647 5.0647 5.0779 5.0779
9.7856 9.7856 9.8734 9.8734 10.6045 10.6045 10.6915 10.6915
11.2165 11.2165 11.3550 11.3550 12.0717 12.0717 12.1140 12.1140
12.8982 12.8982 13.1929 13.1929 13.5255 13.5255 13.8049 13.8049
14.0774 14.0774 14.5021 14.5021 15.4130 15.4130 16.0515 16.0515
16.3189 16.3189 16.7277 16.7277 17.9692 17.9692 18.3691 18.3691
18.4501 18.4501
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 0.0000 0.0000 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 14.8855 ev
! total energy = -758.83292543 Ry
Harris-Foulkes estimate = -758.83292543 Ry
estimated scf accuracy < 8.2E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -83.49275291 Ry
hartree contribution = 91.95393520 Ry
xc contribution = -240.22622655 Ry
ewald contribution = -527.06777310 Ry
smearing contrib. (-TS) = -0.00010807 Ry
convergence has been achieved in 10 iterations
Writing output data file Hf2TlC.save
init_run : 2.79s CPU 2.96s WALL ( 1 calls)
electrons : 81.98s CPU 83.94s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.44s CPU 2.54s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 70.85s CPU 72.50s WALL ( 10 calls)
sum_band : 9.85s CPU 9.97s WALL ( 10 calls)
v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls)
v_h : 0.00s CPU 0.00s WALL ( 11 calls)
v_xc : 0.05s CPU 0.05s WALL ( 11 calls)
newd : 1.23s CPU 1.26s WALL ( 11 calls)
mix_rho : 0.04s CPU 0.04s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.19s CPU 0.23s WALL ( 588 calls)
cegterg : 68.03s CPU 68.86s WALL ( 280 calls)
Called by sum_band:
sum_band:bec : 2.05s CPU 2.05s WALL ( 280 calls)
addusdens : 0.76s CPU 0.77s WALL ( 10 calls)
Called by *egterg:
h_psi : 35.82s CPU 36.44s WALL ( 1392 calls)
s_psi : 4.43s CPU 4.44s WALL ( 1392 calls)
g_psi : 0.12s CPU 0.09s WALL ( 1084 calls)
cdiaghg : 21.38s CPU 21.63s WALL ( 1364 calls)
cegterg:over : 3.09s CPU 3.09s WALL ( 1084 calls)
cegterg:upda : 2.34s CPU 2.39s WALL ( 1084 calls)
cegterg:last : 0.78s CPU 0.83s WALL ( 280 calls)
cdiaghg:chol : 1.30s CPU 1.29s WALL ( 1364 calls)
cdiaghg:inve : 0.92s CPU 0.94s WALL ( 1364 calls)
cdiaghg:para : 1.66s CPU 1.71s WALL ( 2728 calls)
Called by h_psi:
h_psi:vloc : 27.74s CPU 28.26s WALL ( 1392 calls)
h_psi:vnl : 7.98s CPU 8.04s WALL ( 1392 calls)
add_vuspsi : 4.25s CPU 4.26s WALL ( 1392 calls)
General routines
calbec : 5.09s CPU 5.14s WALL ( 1672 calls)
fft : 0.12s CPU 0.12s WALL ( 325 calls)
ffts : 0.01s CPU 0.01s WALL ( 84 calls)
fftw : 30.30s CPU 30.97s WALL ( 358376 calls)
interpolate : 0.03s CPU 0.04s WALL ( 84 calls)
Parallel routines
fft_scatter : 10.62s CPU 10.61s WALL ( 358785 calls)
PWSCF : 1m29.63s CPU 1m34.34s WALL
This run was terminated on: 16:57:51 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=