Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 6:15
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
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 60 49 13 2832 2097 309
Max 61 50 14 2839 2120 316
Sum 2185 1789 499 102071 75879 11319
bravais-lattice index = 14
lattice parameter (alat) = 9.8414 a.u.
unit-cell volume = 1022.9947 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 3
number of electrons = 80.00
number of Kohn-Sham states= 96
kinetic-energy cutoff = 67.0000 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)= 9.841391 celldm(2)= 1.000000 celldm(3)= 1.239291
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 1.239291 )
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 0.806913 )
PseudoPot. # 1 for O read from file:
/users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e551570ea340e0688630c94d366e26e3
Pseudo is Ultrasoft + core correction, Zval = 6.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1095 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Na read from file:
/users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
MD5 check sum: 13bcaa2858b974004ed12db349b14e76
Pseudo is Ultrasoft + core correction, Zval = 9.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1121 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 1
l(6) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for 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
O 6.00 15.99940 O( 1.00)
Na 9.00 22.98980 Na( 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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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 ) ( 0.6196456 )
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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444
k( 2) = ( 0.0000000 0.0000000 0.2017282), wk = 0.0138889
k( 3) = ( 0.0000000 0.0000000 -0.4034564), wk = 0.0069444
k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667
k( 5) = ( 0.0000000 0.1924501 0.2017282), wk = 0.0833333
k( 6) = ( 0.0000000 0.1924501 -0.4034564), wk = 0.0416667
k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667
k( 8) = ( 0.0000000 0.3849002 0.2017282), wk = 0.0833333
k( 9) = ( 0.0000000 0.3849002 -0.4034564), wk = 0.0416667
k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333
k( 11) = ( 0.0000000 -0.5773503 0.2017282), wk = 0.0416667
k( 12) = ( 0.0000000 -0.5773503 -0.4034564), wk = 0.0208333
k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667
k( 14) = ( 0.1666667 0.2886751 0.2017282), wk = 0.0833333
k( 15) = ( 0.1666667 0.2886751 -0.4034564), wk = 0.0416667
k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333
k( 17) = ( 0.1666667 0.4811252 0.2017282), wk = 0.1666667
k( 18) = ( 0.1666667 0.4811252 -0.4034564), wk = 0.0833333
k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889
k( 20) = ( 0.3333333 0.5773503 0.2017282), wk = 0.0277778
k( 21) = ( 0.3333333 0.5773503 -0.4034564), wk = 0.0138889
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444
k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889
k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444
k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667
k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333
k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667
k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667
k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333
k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667
k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333
k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667
k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333
k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667
k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333
k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667
k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333
k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667
k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333
k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889
k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778
k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889
Dense grid: 102071 G-vectors FFT dimensions: ( 60, 60, 72)
Smooth grid: 75879 G-vectors FFT dimensions: ( 54, 54, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.79 Mb ( 542, 96)
NL pseudopotentials 0.69 Mb ( 271, 168)
Each V/rho on FFT grid 0.11 Mb ( 7200)
Each G-vector array 0.02 Mb ( 2839)
G-vector shells 0.01 Mb ( 1366)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.18 Mb ( 542, 384)
Each subspace H/S matrix 0.14 Mb ( 96, 96)
Each <psi_i|beta_j> matrix 0.49 Mb ( 168, 2, 96)
Arrays for rho mixing 0.88 Mb ( 7200, 8)
Check: negative/imaginary core charge= -0.000006 0.000000
Initial potential from superposition of free atoms
starting charge 79.97474, renormalised to 80.00000
Starting wfc are 104 randomized atomic wfcs
total cpu time spent up to now is 3.7 secs
per-process dynamical memory: 33.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
total cpu time spent up to now is 13.6 secs
total energy = -607.93730432 Ry
Harris-Foulkes estimate = -609.70568618 Ry
estimated scf accuracy < 2.42255203 Ry
iteration # 2 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.03E-03, avg # of iterations = 3.1
total cpu time spent up to now is 21.5 secs
total energy = -608.52417166 Ry
Harris-Foulkes estimate = -609.37918604 Ry
estimated scf accuracy < 1.68521985 Ry
iteration # 3 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.11E-03, avg # of iterations = 3.6
total cpu time spent up to now is 27.9 secs
total energy = -608.74924202 Ry
Harris-Foulkes estimate = -608.77618002 Ry
estimated scf accuracy < 0.05288927 Ry
iteration # 4 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.61E-05, avg # of iterations = 5.1
total cpu time spent up to now is 38.9 secs
total energy = -608.89023649 Ry
Harris-Foulkes estimate = -608.95211606 Ry
estimated scf accuracy < 0.17701213 Ry
iteration # 5 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.61E-05, avg # of iterations = 3.3
total cpu time spent up to now is 45.8 secs
total energy = -608.89143854 Ry
Harris-Foulkes estimate = -608.90219411 Ry
estimated scf accuracy < 0.03119824 Ry
iteration # 6 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.90E-05, avg # of iterations = 2.6
total cpu time spent up to now is 51.7 secs
total energy = -608.89519908 Ry
Harris-Foulkes estimate = -608.89725197 Ry
estimated scf accuracy < 0.00324048 Ry
iteration # 7 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.05E-06, avg # of iterations = 4.5
total cpu time spent up to now is 61.2 secs
total energy = -608.89724066 Ry
Harris-Foulkes estimate = -608.89811397 Ry
estimated scf accuracy < 0.00203940 Ry
iteration # 8 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.55E-06, avg # of iterations = 1.0
total cpu time spent up to now is 66.2 secs
total energy = -608.89725337 Ry
Harris-Foulkes estimate = -608.89738590 Ry
estimated scf accuracy < 0.00034860 Ry
iteration # 9 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.36E-07, avg # of iterations = 3.0
total cpu time spent up to now is 73.4 secs
total energy = -608.89750218 Ry
Harris-Foulkes estimate = -608.89751016 Ry
estimated scf accuracy < 0.00003757 Ry
iteration # 10 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.70E-08, avg # of iterations = 1.9
total cpu time spent up to now is 78.7 secs
total energy = -608.89749665 Ry
Harris-Foulkes estimate = -608.89750349 Ry
estimated scf accuracy < 0.00001940 Ry
iteration # 11 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.42E-08, avg # of iterations = 3.2
total cpu time spent up to now is 85.6 secs
total energy = -608.89749998 Ry
Harris-Foulkes estimate = -608.89750004 Ry
estimated scf accuracy < 0.00000108 Ry
iteration # 12 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-09, avg # of iterations = 3.6
total cpu time spent up to now is 92.0 secs
total energy = -608.89749982 Ry
Harris-Foulkes estimate = -608.89750011 Ry
estimated scf accuracy < 0.00000074 Ry
iteration # 13 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.29E-10, avg # of iterations = 2.7
total cpu time spent up to now is 97.9 secs
total energy = -608.89749986 Ry
Harris-Foulkes estimate = -608.89749989 Ry
estimated scf accuracy < 0.00000010 Ry
iteration # 14 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.21E-10, avg # of iterations = 3.2
total cpu time spent up to now is 105.3 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 9493 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7538 -46.7538 -46.7492 -46.7492
-20.6008 -20.6008 -20.5826 -20.5826 -19.6249 -19.6249 -19.6209 -19.6209
-19.4460 -19.4460 -19.4427 -19.4427 -19.3859 -19.3859 -19.3835 -19.3835
-18.8159 -18.8159 -18.8090 -18.8090 -18.6621 -18.6621 -18.6328 -18.6328
-18.6306 -18.6306 -18.5882 -18.5882 -16.4673 -16.4673 -16.4666 -16.4666
-16.4445 -16.4445 -16.4423 -16.4423 -4.5135 -4.5135 -4.2319 -4.2319
-4.1959 -4.1959 -3.7317 -3.7317 -3.0827 -3.0827 -3.0725 -3.0725
-3.0169 -3.0169 -3.0056 -3.0056 1.1664 1.1664 1.1879 1.1879
1.4085 1.4085 1.4305 1.4305 1.4496 1.4496 1.4509 1.4509
1.5509 1.5509 1.5510 1.5510 3.7799 3.7799 3.8597 3.8597
6.5112 6.5112 8.5637 8.5637 10.1398 10.1398 10.6898 10.6898
11.5410 11.5410 12.8878 12.8928 12.8967 13.0164 13.0169 13.0243
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
k = 0.0000 0.0000 0.2017 ( 9464 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7531 -46.7531 -46.7499 -46.7499
-20.5989 -20.5989 -20.5860 -20.5860 -19.6234 -19.6234 -19.6207 -19.6207
-19.4451 -19.4451 -19.4429 -19.4429 -19.3854 -19.3854 -19.3838 -19.3838
-18.8139 -18.8139 -18.8089 -18.8089 -18.6575 -18.6575 -18.6353 -18.6353
-18.6275 -18.6275 -18.5958 -18.5958 -16.4640 -16.4640 -16.4630 -16.4630
-16.4478 -16.4478 -16.4459 -16.4459 -4.4932 -4.4932 -4.3421 -4.3421
-4.0641 -4.0641 -3.7845 -3.7845 -3.0739 -3.0739 -3.0635 -3.0635
-3.0273 -3.0273 -3.0162 -3.0162 1.1675 1.1675 1.1869 1.1869
1.3208 1.3208 1.3385 1.3385 1.5036 1.5036 1.5067 1.5067
1.5935 1.5935 1.5983 1.5983 3.7915 3.7915 3.8479 3.8479
6.8078 6.8078 8.2999 8.2999 10.1008 10.1008 10.4971 10.4971
11.6405 11.6405 13.0498 13.0498 13.0578 13.0578 13.0623 13.0623
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
k = 0.0000 0.0000-0.4035 ( 9428 PWs) bands (ev):
-47.5622 -47.5622 -47.5622 -47.5622 -46.7515 -46.7515 -46.7515 -46.7515
-20.5932 -20.5932 -20.5932 -20.5932 -19.6212 -19.6212 -19.6212 -19.6212
-19.4436 -19.4436 -19.4436 -19.4436 -19.3846 -19.3846 -19.3846 -19.3846
-18.8104 -18.8104 -18.8104 -18.8104 -18.6464 -18.6464 -18.6464 -18.6464
-18.6128 -18.6128 -18.6128 -18.6128 -16.4559 -16.4559 -16.4559 -16.4559
-16.4544 -16.4544 -16.4544 -16.4544 -4.4353 -4.4353 -4.4353 -4.4353
-3.9122 -3.9122 -3.9122 -3.9122 -3.0514 -3.0514 -3.0514 -3.0514
-3.0407 -3.0407 -3.0407 -3.0407 1.2138 1.2138 1.2138 1.2138
1.2311 1.2311 1.2311 1.2311 1.5839 1.5839 1.5839 1.5839
1.5890 1.5890 1.5890 1.5890 3.8195 3.8195 3.8195 3.8195
7.5539 7.5539 7.5539 7.5539 10.1821 10.1821 10.1821 10.1821
12.4295 12.4295 12.4295 12.4295 13.1734 13.1757 13.1770 13.1776
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
k = 0.0000 0.1925-0.0000 ( 9462 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7538 -46.7538 -46.7492 -46.7492
-20.6043 -20.6043 -20.5838 -20.5838 -19.6236 -19.6236 -19.6200 -19.6200
-19.4442 -19.4442 -19.4414 -19.4414 -19.3829 -19.3829 -19.3810 -19.3810
-18.8137 -18.8137 -18.8113 -18.8113 -18.6582 -18.6582 -18.6392 -18.6392
-18.6306 -18.6306 -18.5875 -18.5875 -16.4647 -16.4647 -16.4642 -16.4642
-16.4626 -16.4626 -16.4437 -16.4437 -4.3981 -4.3981 -4.1907 -4.1907
-4.1123 -4.1123 -3.7548 -3.7548 -3.1240 -3.1240 -3.0390 -3.0390
-3.0311 -3.0311 -2.9708 -2.9708 1.0275 1.0275 1.1583 1.1583
1.2220 1.2220 1.3115 1.3115 1.3883 1.3883 1.3982 1.3982
1.5991 1.5991 1.6059 1.6059 3.6786 3.6786 3.7504 3.7504
6.7915 6.7915 8.8329 8.8329 10.1161 10.1161 10.7569 10.7569
11.5076 11.5076 11.8363 11.8363 12.5287 12.5287 12.8097 12.8100
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
k = 0.0000 0.1925 0.2017 ( 9478 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7532 -46.7532 -46.7499 -46.7499
-20.6020 -20.6020 -20.5876 -20.5876 -19.6223 -19.6223 -19.6198 -19.6198
-19.4434 -19.4434 -19.4414 -19.4414 -19.3827 -19.3827 -19.3813 -19.3813
-18.8123 -18.8123 -18.8105 -18.8105 -18.6544 -18.6544 -18.6374 -18.6374
-18.6304 -18.6304 -18.5961 -18.5961 -16.4643 -16.4643 -16.4629 -16.4629
-16.4613 -16.4613 -16.4468 -16.4468 -4.3808 -4.3808 -4.2607 -4.2607
-4.0256 -4.0256 -3.8004 -3.8004 -3.1122 -3.1122 -3.0524 -3.0524
-3.0232 -3.0232 -2.9804 -2.9804 1.0405 1.0405 1.1590 1.1590
1.1734 1.1734 1.2951 1.2951 1.3841 1.3841 1.4875 1.4875
1.5761 1.5761 1.6142 1.6142 3.6904 3.6904 3.7413 3.7413
7.0781 7.0781 8.5601 8.5601 10.1640 10.1640 10.5767 10.5767
11.3202 11.3202 12.1181 12.1181 12.4775 12.4775 12.6415 12.6415
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
k = 0.0000 0.1925-0.4035 ( 9454 PWs) bands (ev):
-47.5622 -47.5622 -47.5622 -47.5622 -46.7515 -46.7515 -46.7515 -46.7515
-20.5956 -20.5956 -20.5956 -20.5956 -19.6203 -19.6203 -19.6203 -19.6203
-19.4420 -19.4420 -19.4420 -19.4420 -19.3819 -19.3819 -19.3819 -19.3819
-18.8103 -18.8103 -18.8103 -18.8103 -18.6453 -18.6453 -18.6453 -18.6453
-18.6151 -18.6151 -18.6151 -18.6151 -16.4636 -16.4636 -16.4636 -16.4636
-16.4540 -16.4540 -16.4540 -16.4540 -4.3334 -4.3334 -4.3334 -4.3334
-3.9061 -3.9061 -3.9061 -3.9061 -3.0832 -3.0832 -3.0832 -3.0832
-3.0024 -3.0024 -3.0024 -3.0024 1.0937 1.0937 1.0937 1.0937
1.2019 1.2019 1.2019 1.2019 1.4991 1.4991 1.4991 1.4991
1.5798 1.5798 1.5798 1.5798 3.7173 3.7173 3.7173 3.7173
7.8091 7.8091 7.8091 7.8091 10.2871 10.2871 10.2871 10.2871
11.7311 11.7311 11.7311 11.7311 12.7930 12.7930 12.7931 12.7932
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
k = 0.0000 0.3849-0.0000 ( 9486 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7539 -46.7539 -46.7492 -46.7492
-20.6106 -20.6106 -20.5867 -20.5867 -19.6212 -19.6212 -19.6186 -19.6186
-19.4420 -19.4420 -19.4391 -19.4391 -19.3757 -19.3757 -19.3750 -19.3750
-18.8214 -18.8214 -18.8058 -18.8058 -18.6565 -18.6565 -18.6451 -18.6451
-18.6308 -18.6308 -18.5856 -18.5856 -16.5011 -16.5011 -16.4599 -16.4599
-16.4584 -16.4584 -16.4454 -16.4454 -4.1243 -4.1243 -4.0896 -4.0896
-3.9292 -3.9292 -3.8180 -3.8180 -3.2388 -3.2388 -3.1066 -3.1066
-2.9333 -2.9333 -2.8907 -2.8907 0.7172 0.7172 0.8493 0.8493
1.0996 1.0996 1.1142 1.1142 1.3164 1.3164 1.3474 1.3474
1.6360 1.6360 1.6641 1.6641 3.4863 3.4863 3.5397 3.5397
7.4818 7.4818 9.5240 9.5240 9.6684 9.6684 10.8879 10.8879
11.2007 11.2007 11.4275 11.4275 11.8157 11.8157 12.3317 12.3317
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
k = 0.0000 0.3849 0.2017 ( 9493 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7532 -46.7532 -46.7499 -46.7499
-20.6079 -20.6079 -20.5910 -20.5910 -19.6200 -19.6200 -19.6183 -19.6183
-19.4412 -19.4412 -19.4392 -19.4392 -19.3755 -19.3755 -19.3751 -19.3751
-18.8173 -18.8173 -18.8065 -18.8065 -18.6513 -18.6513 -18.6417 -18.6417
-18.6324 -18.6324 -18.5967 -18.5967 -16.4950 -16.4950 -16.4658 -16.4658
-16.4565 -16.4565 -16.4473 -16.4473 -4.1171 -4.1171 -4.0916 -4.0916
-3.9201 -3.9201 -3.8440 -3.8440 -3.2213 -3.2213 -3.1288 -3.1288
-2.9273 -2.9273 -2.8972 -2.8972 0.7416 0.7416 0.8344 0.8344
1.1193 1.1193 1.1845 1.1845 1.2268 1.2268 1.4541 1.4541
1.5595 1.5595 1.6403 1.6403 3.4983 3.4983 3.5366 3.5366
7.7446 7.7446 9.2066 9.2066 9.9037 9.9037 10.7418 10.7418
10.9011 10.9011 11.3857 11.3857 11.7340 11.7340 12.4544 12.4544
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
k = 0.0000 0.3849-0.4035 ( 9472 PWs) bands (ev):
-47.5622 -47.5622 -47.5622 -47.5622 -46.7515 -46.7515 -46.7515 -46.7515
-20.6003 -20.6003 -20.6003 -20.6003 -19.6183 -19.6183 -19.6183 -19.6183
-19.4398 -19.4398 -19.4398 -19.4398 -19.3752 -19.3752 -19.3752 -19.3752
-18.8102 -18.8102 -18.8102 -18.8102 -18.6427 -18.6427 -18.6427 -18.6427
-18.6203 -18.6203 -18.6203 -18.6203 -16.4803 -16.4803 -16.4803 -16.4803
-16.4519 -16.4519 -16.4519 -16.4519 -4.1014 -4.1014 -4.1014 -4.1014
-3.8906 -3.8906 -3.8906 -3.8906 -3.1774 -3.1774 -3.1774 -3.1774
-2.9125 -2.9125 -2.9125 -2.9125 0.7939 0.7939 0.7939 0.7939
1.1528 1.1528 1.1528 1.1528 1.3752 1.3752 1.3752 1.3752
1.5666 1.5666 1.5666 1.5666 3.5219 3.5219 3.5219 3.5219
8.4395 8.4395 8.4395 8.4395 10.4013 10.4013 10.4013 10.4013
10.8502 10.8502 10.8502 10.8502 12.3669 12.3669 12.3669 12.3669
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
k = 0.0000-0.5774 0.0000 ( 9470 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7538 -46.7538 -46.7492 -46.7492
-20.6136 -20.6136 -20.5883 -20.5883 -19.6201 -19.6201 -19.6178 -19.6178
-19.4416 -19.4416 -19.4380 -19.4380 -19.3720 -19.3720 -19.3707 -19.3707
-18.8259 -18.8259 -18.8031 -18.8031 -18.6611 -18.6611 -18.6421 -18.6421
-18.6309 -18.6309 -18.5844 -18.5844 -16.5203 -16.5203 -16.4577 -16.4577
-16.4542 -16.4542 -16.4474 -16.4474 -4.0109 -4.0109 -3.9292 -3.9292
-3.8770 -3.8770 -3.8447 -3.8447 -3.3194 -3.3194 -3.1556 -3.1556
-2.8784 -2.8784 -2.8523 -2.8523 0.5495 0.5495 0.6748 0.6748
1.0020 1.0020 1.0892 1.0892 1.2885 1.2885 1.3186 1.3186
1.6488 1.6488 1.6853 1.6853 3.3956 3.3956 3.4380 3.4380
8.0713 8.0713 9.0846 9.0846 10.1765 10.1765 10.7614 10.7614
11.0517 11.0517 11.3012 11.3012 11.3853 11.3853 12.2725 12.2725
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
k = 0.0000-0.5774 0.2017 ( 9496 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7532 -46.7532 -46.7499 -46.7499
-20.6107 -20.6107 -20.5928 -20.5928 -19.6190 -19.6190 -19.6175 -19.6175
-19.4407 -19.4407 -19.4382 -19.4382 -19.3718 -19.3718 -19.3708 -19.3708
-18.8204 -18.8204 -18.8045 -18.8045 -18.6539 -18.6539 -18.6398 -18.6398
-18.6331 -18.6331 -18.5971 -18.5971 -16.5109 -16.5109 -16.4666 -16.4666
-16.4532 -16.4532 -16.4484 -16.4484 -4.0044 -4.0044 -3.9151 -3.9151
-3.9081 -3.9081 -3.8433 -3.8433 -3.2999 -3.2999 -3.1845 -3.1845
-2.8746 -2.8746 -2.8562 -2.8562 0.5780 0.5780 0.6659 0.6659
1.0955 1.0955 1.0989 1.0989 1.1920 1.1920 1.4373 1.4373
1.5533 1.5533 1.6505 1.6505 3.4072 3.4072 3.4382 3.4382
8.3104 8.3104 9.2792 9.2792 9.8755 9.8755 10.6704 10.6704
10.8440 10.8440 10.9005 10.9005 11.6003 11.6003 12.4012 12.4012
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
k = 0.0000-0.5774-0.4035 ( 9516 PWs) bands (ev):
-47.5622 -47.5622 -47.5622 -47.5622 -46.7515 -46.7515 -46.7515 -46.7515
-20.6026 -20.6026 -20.6026 -20.6026 -19.6175 -19.6175 -19.6175 -19.6175
-19.4391 -19.4391 -19.4391 -19.4391 -19.3712 -19.3712 -19.3712 -19.3712
-18.8103 -18.8103 -18.8103 -18.8103 -18.6410 -18.6410 -18.6410 -18.6410
-18.6236 -18.6236 -18.6236 -18.6236 -16.4886 -16.4886 -16.4886 -16.4886
-16.4508 -16.4508 -16.4508 -16.4508 -3.9718 -3.9718 -3.9718 -3.9718
-3.8682 -3.8682 -3.8682 -3.8682 -3.2469 -3.2469 -3.2469 -3.2469
-2.8653 -2.8653 -2.8653 -2.8653 0.6323 0.6323 0.6323 0.6323
1.1249 1.1249 1.1249 1.1249 1.3257 1.3257 1.3257 1.3257
1.5602 1.5602 1.5602 1.5602 3.4286 3.4286 3.4286 3.4286
8.9595 8.9595 8.9595 8.9595 10.0053 10.0053 10.0053 10.0053
10.7321 10.7321 10.7321 10.7321 12.2308 12.2308 12.2308 12.2308
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
k = 0.1667 0.2887-0.0000 ( 9471 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7538 -46.7538 -46.7492 -46.7492
-20.6082 -20.6082 -20.5868 -20.5868 -19.6232 -19.6232 -19.6175 -19.6175
-19.4455 -19.4455 -19.4355 -19.4355 -19.3846 -19.3846 -19.3705 -19.3705
-18.8189 -18.8189 -18.8073 -18.8073 -18.6544 -18.6544 -18.6464 -18.6464
-18.6307 -18.6307 -18.5863 -18.5863 -16.4891 -16.4891 -16.4625 -16.4625
-16.4596 -16.4596 -16.4462 -16.4462 -4.1988 -4.1988 -4.1193 -4.1193
-3.9724 -3.9724 -3.7978 -3.7978 -3.2176 -3.2176 -3.0969 -3.0969
-2.9529 -2.9529 -2.9042 -2.9042 0.8227 0.8227 0.9404 0.9404
1.1151 1.1151 1.1279 1.1279 1.3532 1.3532 1.3726 1.3726
1.5865 1.5865 1.6758 1.6758 3.5283 3.5283 3.5862 3.5862
7.2798 7.2798 9.3138 9.3138 9.8810 9.8810 10.8678 10.8678
11.2369 11.2369 11.4499 11.4499 12.1319 12.1319 12.3080 12.3080
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
k = 0.1667 0.2887 0.2017 ( 9465 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7532 -46.7532 -46.7498 -46.7498
-20.6058 -20.6058 -20.5908 -20.5908 -19.6222 -19.6222 -19.6169 -19.6169
-19.4451 -19.4451 -19.4352 -19.4352 -19.3846 -19.3846 -19.3704 -19.3704
-18.8159 -18.8159 -18.8074 -18.8074 -18.6506 -18.6506 -18.6425 -18.6425
-18.6316 -18.6316 -18.5966 -18.5966 -16.4846 -16.4846 -16.4638 -16.4638
-16.4602 -16.4602 -16.4487 -16.4487 -4.1874 -4.1874 -4.1359 -4.1359
-3.9471 -3.9471 -3.8298 -3.8298 -3.2012 -3.2012 -3.1168 -3.1168
-2.9463 -2.9463 -2.9116 -2.9116 0.8441 0.8441 0.9285 0.9285
1.1203 1.1203 1.1497 1.1497 1.3573 1.3573 1.4086 1.4086
1.5789 1.5789 1.6235 1.6235 3.5407 3.5407 3.5819 3.5819
7.5496 7.5496 9.0172 9.0172 10.0721 10.0721 10.7006 10.7006
11.0502 11.0502 11.4500 11.4500 11.7894 11.7894 12.5744 12.5744
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
k = 0.1667 0.2887-0.4035 ( 9490 PWs) bands (ev):
-47.5622 -47.5622 -47.5622 -47.5622 -46.7515 -46.7515 -46.7515 -46.7515
-20.5995 -20.5995 -20.5987 -20.5987 -19.6214 -19.6214 -19.6164 -19.6164
-19.4447 -19.4447 -19.4349 -19.4349 -19.3846 -19.3846 -19.3704 -19.3704
-18.8125 -18.8125 -18.8080 -18.8080 -18.6456 -18.6456 -18.6416 -18.6416
-18.6192 -18.6192 -18.6186 -18.6186 -16.4741 -16.4741 -16.4739 -16.4739
-16.4546 -16.4546 -16.4544 -16.4544 -4.1629 -4.1629 -4.1626 -4.1626
-3.8932 -3.8932 -3.8931 -3.8931 -3.1634 -3.1634 -3.1584 -3.1584
-2.9323 -2.9323 -2.9263 -2.9263 0.8886 0.8886 0.8946 0.8946
1.1395 1.1395 1.1435 1.1435 1.4257 1.4257 1.4263 1.4263
1.5533 1.5533 1.5559 1.5559 3.5651 3.5651 3.5656 3.5656
8.2547 8.2547 8.2550 8.2550 10.4132 10.4132 10.4142 10.4142
11.1271 11.1271 11.1276 11.1276 12.0192 12.0192 12.0196 12.0196
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
k = 0.1667 0.4811-0.0000 ( 9467 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7539 -46.7539 -46.7491 -46.7491
-20.6102 -20.6102 -20.5918 -20.5918 -19.6239 -19.6239 -19.6141 -19.6141
-19.4479 -19.4479 -19.4284 -19.4284 -19.3867 -19.3867 -19.3589 -19.3589
-18.8248 -18.8248 -18.8034 -18.8034 -18.6590 -18.6590 -18.6447 -18.6447
-18.6308 -18.6308 -18.5852 -18.5852 -16.5135 -16.5135 -16.4637 -16.4637
-16.4559 -16.4559 -16.4463 -16.4463 -4.0179 -4.0179 -3.9212 -3.9212
-3.8692 -3.8692 -3.8075 -3.8075 -3.3692 -3.3692 -3.1908 -3.1908
-2.8663 -2.8663 -2.8385 -2.8385 0.6190 0.6190 0.7001 0.7001
0.9627 0.9627 1.0466 1.0466 1.2982 1.2982 1.3669 1.3669
1.5790 1.5790 1.7156 1.7156 3.3813 3.3813 3.4172 3.4172
8.0272 8.0272 9.2532 9.2532 10.0726 10.0726 10.7826 10.7826
10.9386 10.9386 11.3578 11.3578 11.4040 11.4040 12.6612 12.6612
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
k = 0.1667 0.4811 0.2017 ( 9472 PWs) bands (ev):
-47.5622 -47.5622 -47.5621 -47.5621 -46.7532 -46.7532 -46.7498 -46.7498
-20.6083 -20.6083 -20.5953 -20.5953 -19.6231 -19.6231 -19.6134 -19.6134
-19.4475 -19.4475 -19.4281 -19.4281 -19.3866 -19.3866 -19.3588 -19.3588
-18.8203 -18.8203 -18.8041 -18.8041 -18.6520 -18.6520 -18.6440 -18.6440
-18.6309 -18.6309 -18.5975 -18.5975 -16.5043 -16.5043 -16.4658 -16.4658
-16.4573 -16.4573 -16.4515 -16.4515 -4.0106 -4.0106 -3.9358 -3.9358
-3.8656 -3.8656 -3.8130 -3.8130 -3.3474 -3.3474 -3.2217 -3.2217
-2.8626 -2.8626 -2.8420 -2.8420 0.6432 0.6432 0.7018 0.7018
1.0188 1.0188 1.0546 1.0546 1.2819 1.2819 1.4199 1.4199
1.5382 1.5382 1.6424 1.6424 3.3935 3.3935 3.4194 3.4194
8.2690 8.2690 9.4091 9.4091 9.8308 9.8308 10.8042 10.8042
10.9096 10.9096 10.9454 10.9454 11.2085 11.2085 12.3138 12.3138
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
k = 0.1667 0.4811-0.4035 ( 9470 PWs) bands (ev):
-47.5621 -47.5621 -47.5621 -47.5621 -46.7515 -46.7515 -46.7515 -46.7515
-20.6034 -20.6034 -20.6019 -20.6019 -19.6223 -19.6223 -19.6127 -19.6127
-19.4471 -19.4471 -19.4278 -19.4278 -19.3866 -19.3866 -19.3587 -19.3587
-18.8149 -18.8149 -18.8056 -18.8056 -18.6463 -18.6463 -18.6361 -18.6361
-18.6237 -18.6237 -18.6232 -18.6232 -16.4829 -16.4829 -16.4828 -16.4828
-16.4565 -16.4565 -16.4563 -16.4563 -3.9804 -3.9804 -3.9804 -3.9804
-3.8368 -3.8368 -3.8363 -3.8363 -3.2925 -3.2925 -3.2860 -3.2860
-2.8565 -2.8565 -2.8479 -2.8479 0.6808 0.6808 0.6903 0.6903
1.0634 1.0634 1.0685 1.0685 1.3789 1.3789 1.3807 1.3807
1.5245 1.5245 1.5266 1.5266 3.4130 3.4130 3.4141 3.4141
8.9197 8.9197 8.9204 8.9204 10.1460 10.1460 10.1481 10.1481
10.8008 10.8008 10.8013 10.8013 11.6448 11.6448 11.6457 11.6457
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
k = 0.3333 0.5774-0.0000 ( 9465 PWs) bands (ev):
-47.5621 -47.5621 -47.5621 -47.5621 -46.7539 -46.7539 -46.7491 -46.7491
-20.6033 -20.6033 -20.6010 -20.6010 -19.6258 -19.6258 -19.6115 -19.6115
-19.4509 -19.4509 -19.4198 -19.4198 -19.3949 -19.3949 -19.3512 -19.3512
-18.8256 -18.8256 -18.8025 -18.8025 -18.6594 -18.6594 -18.6457 -18.6457
-18.6308 -18.6308 -18.5854 -18.5854 -16.5147 -16.5147 -16.4652 -16.4652
-16.4649 -16.4649 -16.4419 -16.4419 -3.9381 -3.9381 -3.9379 -3.9379
-3.7125 -3.7125 -3.7121 -3.7121 -3.5490 -3.5490 -3.2744 -3.2744
-2.8246 -2.8246 -2.8131 -2.8131 0.6278 0.6278 0.6448 0.6448
0.8870 0.8870 0.9722 0.9722 1.2581 1.2581 1.4776 1.4776
1.4779 1.4779 1.7358 1.7358 3.3311 3.3311 3.3328 3.3328
8.7058 8.7058 8.7087 8.7087 10.4700 10.4700 10.7049 10.7049
10.7074 10.7074 11.2665 11.2665 11.2666 11.2666 12.3240 12.3240
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
k = 0.3333 0.5774 0.2017 ( 9483 PWs) bands (ev):
-47.5621 -47.5621 -47.5621 -47.5621 -46.7532 -46.7532 -46.7498 -46.7498
-20.6041 -20.6041 -20.6018 -20.6018 -19.6251 -19.6251 -19.6107 -19.6107
-19.4505 -19.4505 -19.4194 -19.4194 -19.3949 -19.3949 -19.3511 -19.3511
-18.8216 -18.8216 -18.8028 -18.8028 -18.6513 -18.6513 -18.6474 -18.6474
-18.6293 -18.6293 -18.5984 -18.5984 -16.5038 -16.5038 -16.4652 -16.4652
-16.4649 -16.4649 -16.4523 -16.4523 -3.9450 -3.9450 -3.9449 -3.9449
-3.7125 -3.7125 -3.7121 -3.7121 -3.5116 -3.5116 -3.3177 -3.3177
-2.8242 -2.8242 -2.8128 -2.8128 0.6458 0.6458 0.6630 0.6630
0.9371 0.9371 0.9813 0.9813 1.2889 1.2889 1.4658 1.4658
1.4662 1.4662 1.6425 1.6425 3.3405 3.3405 3.3421 3.3421
8.9184 8.9184 8.9205 8.9205 10.4320 10.4320 10.4328 10.4328
10.6696 10.6696 11.0150 11.0150 11.0153 11.0153 11.8989 11.8989
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
k = 0.3333 0.5774-0.4035 ( 9492 PWs) bands (ev):
-47.5622 -47.5622 -47.5622 -47.5622 -46.7515 -46.7515 -46.7515 -46.7515
-20.6049 -20.6049 -20.6026 -20.6026 -19.6244 -19.6244 -19.6100 -19.6100
-19.4502 -19.4502 -19.4190 -19.4190 -19.3948 -19.3948 -19.3510 -19.3510
-18.8174 -18.8174 -18.8032 -18.8032 -18.6488 -18.6488 -18.6302 -18.6302
-18.6281 -18.6281 -18.6243 -18.6243 -16.4779 -16.4779 -16.4777 -16.4777
-16.4652 -16.4652 -16.4649 -16.4649 -3.9519 -3.9519 -3.9517 -3.9517
-3.7126 -3.7126 -3.7122 -3.7122 -3.4222 -3.4222 -3.4127 -3.4127
-2.8239 -2.8239 -2.8125 -2.8125 0.6642 0.6642 0.6814 0.6814
0.9820 0.9820 0.9929 0.9929 1.4328 1.4328 1.4386 1.4386
1.4539 1.4539 1.4543 1.4543 3.3497 3.3497 3.3513 3.3513
9.3379 9.3379 9.3388 9.3388 9.8499 9.8499 9.8533 9.8533
10.9243 10.9243 10.9254 10.9254 11.2040 11.2040 11.2055 11.2055
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
the Fermi energy is 5.6056 ev
! total energy = -608.89749992 Ry
Harris-Foulkes estimate = -608.89749992 Ry
estimated scf accuracy < 1.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -417.99432424 Ry
hartree contribution = 241.44714821 Ry
xc contribution = -114.95409959 Ry
ewald contribution = -317.39622430 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 14 iterations
Writing output data file Na2CO3.save
init_run : 2.52s CPU 2.59s WALL ( 1 calls)
electrons : 97.99s CPU 101.82s WALL ( 1 calls)
Called by init_run:
wfcinit : 1.92s CPU 1.95s WALL ( 1 calls)
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 86.19s CPU 89.69s WALL ( 14 calls)
sum_band : 11.30s CPU 11.43s WALL ( 14 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls)
v_h : 0.01s CPU 0.01s WALL ( 15 calls)
v_xc : 0.07s CPU 0.07s WALL ( 15 calls)
newd : 0.28s CPU 0.30s WALL ( 15 calls)
mix_rho : 0.08s CPU 0.08s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.23s CPU 0.29s WALL ( 609 calls)
cegterg : 83.88s CPU 86.21s WALL ( 294 calls)
Called by sum_band:
sum_band:bec : 0.37s CPU 0.37s WALL ( 294 calls)
addusdens : 0.25s CPU 0.26s WALL ( 14 calls)
Called by *egterg:
h_psi : 51.78s CPU 52.45s WALL ( 1297 calls)
s_psi : 2.76s CPU 2.75s WALL ( 1297 calls)
g_psi : 0.11s CPU 0.15s WALL ( 982 calls)
cdiaghg : 18.67s CPU 18.84s WALL ( 1276 calls)
cegterg:over : 4.15s CPU 4.23s WALL ( 982 calls)
cegterg:upda : 3.84s CPU 3.83s WALL ( 982 calls)
cegterg:last : 1.32s CPU 1.33s WALL ( 294 calls)
cdiaghg:chol : 1.14s CPU 1.13s WALL ( 1276 calls)
cdiaghg:inve : 0.89s CPU 0.84s WALL ( 1276 calls)
cdiaghg:para : 1.46s CPU 1.48s WALL ( 2552 calls)
Called by h_psi:
h_psi:vloc : 45.40s CPU 45.99s WALL ( 1297 calls)
h_psi:vnl : 6.16s CPU 6.20s WALL ( 1297 calls)
add_vuspsi : 2.78s CPU 2.80s WALL ( 1297 calls)
General routines
calbec : 4.62s CPU 4.63s WALL ( 1591 calls)
fft : 0.16s CPU 0.16s WALL ( 449 calls)
ffts : 0.03s CPU 0.04s WALL ( 116 calls)
fftw : 51.31s CPU 51.69s WALL ( 354744 calls)
interpolate : 0.07s CPU 0.08s WALL ( 116 calls)
Parallel routines
fft_scatter : 15.74s CPU 16.00s WALL ( 355309 calls)
PWSCF : 1m44.38s CPU 1m50.53s WALL
This run was terminated on: 17: 8: 5 5Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=