Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15: 4:45
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 72 processors
R & G space division: proc/nbgrp/npool/nimage = 72
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: 6* 6 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 68 67 17 6448 6316 855
Max 69 68 18 6459 6350 870
Sum 4927 4879 1285 464619 456039 62161
bravais-lattice index = 14
lattice parameter (alat) = 14.8551 a.u.
unit-cell volume = 4717.2882 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 108.00
number of Kohn-Sham states= 130
kinetic-energy cutoff = 80.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 14.855136 celldm(2)= 1.000000 celldm(3)= 1.661621
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 1.661621 )
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 0.601822 )
PseudoPot. # 1 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. # 2 for Cs read from file:
/users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF
MD5 check sum: b26d75608c6aa7e713949ad9f7a49707
Pseudo is Norm-conserving, Zval = 9.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 2414 points, 14 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
l(11) = 3
l(12) = 3
l(13) = 3
l(14) = 3
atomic species valence mass pseudopotential
Na 9.00 22.98980 Na( 1.00)
Cs 9.00 132.90550 Cs( 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 ) ( -0.8308103 )
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 ) ( 0.8308103 )
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 ) ( -0.8308103 )
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 ) ( -0.8308103 )
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 ) ( 0.8308103 )
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 ) ( 0.8308103 )
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 ) ( 0.8308103 )
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 ) ( -0.8308103 )
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 ) ( 0.8308103 )
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 ) ( 0.8308103 )
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 ) ( -0.8308103 )
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 ) ( -0.8308103 )
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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.2006074), wk = 0.0416667
k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.2886751 0.2006074), wk = 0.2500000
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000
k( 6) = ( 0.0000000 -0.5773503 0.2006074), wk = 0.1250000
k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000
k( 8) = ( 0.2500000 0.4330127 0.2006074), wk = 0.2500000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667
k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000
k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000
k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000
k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000
Dense grid: 464619 G-vectors FFT dimensions: ( 90, 90, 144)
Smooth grid: 456039 G-vectors FFT dimensions: ( 90, 90, 144)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 3.20 Mb ( 1612, 130)
NL pseudopotentials 4.43 Mb ( 806, 360)
Each V/rho on FFT grid 0.25 Mb ( 16200)
Each G-vector array 0.05 Mb ( 6450)
G-vector shells 0.02 Mb ( 3196)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 12.79 Mb ( 1612, 520)
Each subspace H/S matrix 0.11 Mb ( 86, 86)
Each <psi_i|beta_j> matrix 1.43 Mb ( 360, 2, 130)
Arrays for rho mixing 1.98 Mb ( 16200, 8)
Initial potential from superposition of free atoms
starting charge 107.79691, renormalised to 108.00000
Starting wfc are 120 randomized atomic wfcs + 10 random wfc
total cpu time spent up to now is 5.1 secs
per-process dynamical memory: 114.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.2
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.09E-04, avg # of iterations = 9.5
total cpu time spent up to now is 35.9 secs
total energy = -936.25672724 Ry
Harris-Foulkes estimate = -936.45105045 Ry
estimated scf accuracy < 0.28151283 Ry
iteration # 2 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-04, avg # of iterations = 3.1
total cpu time spent up to now is 49.1 secs
total energy = -936.32396605 Ry
Harris-Foulkes estimate = -936.34163419 Ry
estimated scf accuracy < 0.02824085 Ry
iteration # 3 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-05, avg # of iterations = 5.4
total cpu time spent up to now is 63.9 secs
total energy = -936.33124727 Ry
Harris-Foulkes estimate = -936.33195216 Ry
estimated scf accuracy < 0.00192636 Ry
iteration # 4 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.78E-06, avg # of iterations = 8.2
total cpu time spent up to now is 80.1 secs
total energy = -936.33160172 Ry
Harris-Foulkes estimate = -936.33160353 Ry
estimated scf accuracy < 0.00010370 Ry
iteration # 5 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.60E-08, avg # of iterations = 3.1
total cpu time spent up to now is 92.0 secs
total energy = -936.33161928 Ry
Harris-Foulkes estimate = -936.33161923 Ry
estimated scf accuracy < 0.00000825 Ry
iteration # 6 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.64E-09, avg # of iterations = 3.2
total cpu time spent up to now is 106.4 secs
total energy = -936.33162216 Ry
Harris-Foulkes estimate = -936.33162237 Ry
estimated scf accuracy < 0.00000068 Ry
iteration # 7 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.28E-10, avg # of iterations = 3.0
total cpu time spent up to now is 118.9 secs
total energy = -936.33162233 Ry
Harris-Foulkes estimate = -936.33162236 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 8 ecut= 80.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.43E-11, avg # of iterations = 3.0
total cpu time spent up to now is 131.9 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 56927 PWs) bands (ev):
-50.8655 -50.8655 -50.8655 -50.8655 -50.8650 -50.8650 -50.8650 -50.8650
-50.8650 -50.8650 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9103 -22.9103 -22.9102 -22.9102 -22.9097 -22.9097 -22.9097 -22.9097
-22.9063 -22.9063 -22.9062 -22.9062 -22.8470 -22.8470 -22.8469 -22.8469
-22.7382 -22.7382 -22.7382 -22.7382 -22.7369 -22.7369 -22.7368 -22.7368
-22.7343 -22.7343 -22.7343 -22.7343 -22.7276 -22.7276 -22.7276 -22.7276
-22.7216 -22.7216 -22.7215 -22.7215 -22.7173 -22.7173 -22.7173 -22.7173
-22.6750 -22.6750 -22.6748 -22.6748 -22.6599 -22.6599 -22.6598 -22.6598
-19.9681 -19.9681 -19.9618 -19.9618 -19.9467 -19.9467 -19.9404 -19.9404
-8.7709 -8.7709 -8.7497 -8.7497 -8.6952 -8.6952 -8.6679 -8.6679
-7.3606 -7.3606 -7.3437 -7.3437 -7.3343 -7.3343 -7.2805 -7.2805
-7.2493 -7.2493 -7.2002 -7.2002 -7.1956 -7.1956 -7.1831 -7.1831
-0.1921 -0.1921 0.6574 0.6574 0.9668 0.9668 2.4921 2.4921
2.4983 2.4983 2.5471 2.5471 3.0457 3.0457 3.0599 3.0599
3.0671 3.0671 3.0740 3.0740 3.1501 3.1501 3.1568 3.1568
3.1612 3.1613 3.1942 3.1942 3.4648 3.4648 3.5394 3.5395
3.6678 3.6678
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016
0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 ( 56992 PWs) bands (ev):
-50.8655 -50.8655 -50.8655 -50.8655 -50.8651 -50.8651 -50.8650 -50.8650
-50.8650 -50.8650 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9103 -22.9103 -22.9102 -22.9102 -22.9097 -22.9097 -22.9097 -22.9097
-22.9063 -22.9063 -22.9063 -22.9063 -22.8470 -22.8470 -22.8469 -22.8469
-22.7383 -22.7383 -22.7382 -22.7382 -22.7369 -22.7369 -22.7369 -22.7369
-22.7343 -22.7343 -22.7343 -22.7343 -22.7276 -22.7276 -22.7276 -22.7276
-22.7216 -22.7216 -22.7215 -22.7215 -22.7173 -22.7173 -22.7173 -22.7173
-22.6750 -22.6750 -22.6749 -22.6749 -22.6599 -22.6599 -22.6599 -22.6599
-19.9668 -19.9668 -19.9638 -19.9638 -19.9447 -19.9447 -19.9417 -19.9417
-8.7667 -8.7667 -8.7565 -8.7565 -8.6868 -8.6868 -8.6736 -8.6736
-7.3567 -7.3567 -7.3483 -7.3483 -7.3252 -7.3252 -7.3016 -7.3016
-7.2284 -7.2284 -7.2048 -7.2048 -7.1956 -7.1956 -7.1871 -7.1871
-0.0743 -0.0743 0.2606 0.2606 1.5088 1.5088 2.2384 2.2384
2.5681 2.5681 2.5747 2.5747 2.7798 2.7798 2.7896 2.7896
2.9122 2.9122 3.0742 3.0742 3.2129 3.2130 3.2576 3.2577
3.3637 3.3638 3.3976 3.3976 3.4996 3.4996 3.5425 3.5426
3.6036 3.6036
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 57003 PWs) bands (ev):
-50.8654 -50.8654 -50.8654 -50.8654 -50.8651 -50.8651 -50.8651 -50.8651
-50.8651 -50.8651 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9100 -22.9100 -22.9100 -22.9100 -22.9094 -22.9094 -22.9094 -22.9094
-22.9068 -22.9068 -22.9067 -22.9067 -22.8470 -22.8470 -22.8469 -22.8469
-22.7379 -22.7379 -22.7379 -22.7379 -22.7368 -22.7368 -22.7367 -22.7367
-22.7347 -22.7347 -22.7347 -22.7347 -22.7266 -22.7266 -22.7266 -22.7266
-22.7218 -22.7218 -22.7217 -22.7217 -22.7183 -22.7183 -22.7182 -22.7182
-22.6750 -22.6750 -22.6749 -22.6749 -22.6599 -22.6599 -22.6598 -22.6598
-19.9654 -19.9654 -19.9591 -19.9591 -19.9494 -19.9494 -19.9431 -19.9431
-8.7622 -8.7622 -8.7405 -8.7405 -8.7058 -8.7058 -8.6797 -8.6797
-7.3566 -7.3566 -7.3416 -7.3416 -7.3330 -7.3330 -7.2687 -7.2687
-7.2644 -7.2644 -7.2049 -7.2049 -7.1955 -7.1955 -7.1827 -7.1827
0.0475 0.0475 0.8025 0.8025 1.2021 1.2021 1.6207 1.6207
2.0429 2.0429 2.4962 2.4962 2.6986 2.6986 2.7101 2.7101
2.7372 2.7372 3.0711 3.0711 3.1923 3.1923 3.3184 3.3184
3.5235 3.5235 3.6451 3.6451 3.6715 3.6716 3.7257 3.7257
3.9491 3.9492
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2006 ( 56997 PWs) bands (ev):
-50.8654 -50.8654 -50.8654 -50.8654 -50.8651 -50.8651 -50.8651 -50.8651
-50.8650 -50.8650 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9100 -22.9100 -22.9100 -22.9100 -22.9094 -22.9094 -22.9094 -22.9094
-22.9068 -22.9068 -22.9067 -22.9067 -22.8470 -22.8470 -22.8469 -22.8469
-22.7379 -22.7379 -22.7379 -22.7379 -22.7367 -22.7367 -22.7367 -22.7367
-22.7347 -22.7347 -22.7347 -22.7347 -22.7266 -22.7266 -22.7266 -22.7266
-22.7218 -22.7218 -22.7218 -22.7218 -22.7182 -22.7182 -22.7182 -22.7182
-22.6749 -22.6749 -22.6749 -22.6749 -22.6599 -22.6599 -22.6598 -22.6598
-19.9642 -19.9642 -19.9612 -19.9612 -19.9473 -19.9473 -19.9443 -19.9443
-8.7582 -8.7582 -8.7481 -8.7481 -8.6972 -8.6972 -8.6848 -8.6848
-7.3547 -7.3547 -7.3476 -7.3476 -7.3206 -7.3206 -7.2953 -7.2953
-7.2383 -7.2383 -7.2145 -7.2145 -7.1917 -7.1917 -7.1847 -7.1847
0.1582 0.1582 0.4683 0.4683 1.6207 1.6207 1.7290 1.7290
1.9455 1.9455 2.4109 2.4109 2.5467 2.5467 2.6516 2.6516
2.7193 2.7193 2.9211 2.9211 3.2709 3.2709 3.3560 3.3560
3.5195 3.5195 3.5252 3.5252 3.6914 3.6914 3.8202 3.8202
3.9904 3.9905
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 0.3828 0.3828 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 57038 PWs) bands (ev):
-50.8653 -50.8653 -50.8653 -50.8653 -50.8652 -50.8652 -50.8652 -50.8652
-50.8651 -50.8651 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9100 -22.9100 -22.9099 -22.9099 -22.9087 -22.9087 -22.9087 -22.9087
-22.9075 -22.9075 -22.9074 -22.9074 -22.8470 -22.8470 -22.8469 -22.8469
-22.7375 -22.7375 -22.7375 -22.7375 -22.7364 -22.7364 -22.7363 -22.7363
-22.7354 -22.7354 -22.7354 -22.7354 -22.7252 -22.7252 -22.7251 -22.7251
-22.7224 -22.7224 -22.7223 -22.7223 -22.7194 -22.7194 -22.7193 -22.7193
-22.6750 -22.6750 -22.6749 -22.6749 -22.6599 -22.6599 -22.6598 -22.6598
-19.9610 -19.9610 -19.9546 -19.9546 -19.9538 -19.9538 -19.9475 -19.9475
-8.7476 -8.7476 -8.7248 -8.7248 -8.7226 -8.7226 -8.6979 -8.6979
-7.3597 -7.3597 -7.3291 -7.3291 -7.3276 -7.3276 -7.2856 -7.2856
-7.2533 -7.2533 -7.2114 -7.2114 -7.2038 -7.2038 -7.1764 -7.1764
0.5748 0.5748 0.8550 0.8550 1.1424 1.1424 1.4414 1.4414
1.6068 1.6068 2.2273 2.2273 2.3922 2.3922 2.4924 2.4924
2.5670 2.5670 3.0771 3.0771 3.3512 3.3512 3.4380 3.4380
3.5518 3.5518 3.7839 3.7839 3.9162 3.9162 3.9555 3.9555
3.9571 3.9571
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.7107 0.7107 0.0015 0.0015
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2006 ( 57040 PWs) bands (ev):
-50.8653 -50.8653 -50.8653 -50.8653 -50.8652 -50.8652 -50.8652 -50.8652
-50.8650 -50.8650 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9099 -22.9099 -22.9099 -22.9099 -22.9087 -22.9087 -22.9087 -22.9087
-22.9075 -22.9075 -22.9075 -22.9075 -22.8470 -22.8470 -22.8469 -22.8469
-22.7376 -22.7376 -22.7375 -22.7375 -22.7363 -22.7363 -22.7363 -22.7363
-22.7354 -22.7354 -22.7353 -22.7353 -22.7252 -22.7252 -22.7252 -22.7252
-22.7224 -22.7224 -22.7224 -22.7224 -22.7193 -22.7193 -22.7193 -22.7193
-22.6750 -22.6750 -22.6749 -22.6749 -22.6599 -22.6599 -22.6598 -22.6598
-19.9601 -19.9601 -19.9576 -19.9576 -19.9509 -19.9509 -19.9484 -19.9484
-8.7444 -8.7444 -8.7358 -8.7358 -8.7111 -8.7111 -8.7015 -8.7015
-7.3563 -7.3563 -7.3450 -7.3450 -7.3096 -7.3096 -7.2911 -7.2911
-7.2469 -7.2469 -7.2275 -7.2275 -7.1908 -7.1908 -7.1799 -7.1799
0.6574 0.6574 0.8767 0.8767 0.9946 0.9946 1.2552 1.2552
1.9577 1.9577 2.1940 2.1940 2.5180 2.5180 2.5550 2.5550
2.7150 2.7150 2.7414 2.7414 2.9193 2.9193 3.4402 3.4402
3.5867 3.5867 3.7563 3.7563 3.7619 3.7620 4.0805 4.0805
4.1204 4.1205
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 57015 PWs) bands (ev):
-50.8653 -50.8653 -50.8653 -50.8653 -50.8652 -50.8652 -50.8652 -50.8652
-50.8651 -50.8651 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9100 -22.9100 -22.9099 -22.9099 -22.9087 -22.9087 -22.9087 -22.9087
-22.9075 -22.9075 -22.9074 -22.9074 -22.8470 -22.8470 -22.8469 -22.8469
-22.7375 -22.7375 -22.7374 -22.7374 -22.7364 -22.7364 -22.7364 -22.7364
-22.7353 -22.7353 -22.7353 -22.7353 -22.7253 -22.7253 -22.7252 -22.7252
-22.7223 -22.7223 -22.7222 -22.7222 -22.7194 -22.7194 -22.7193 -22.7193
-22.6750 -22.6750 -22.6749 -22.6749 -22.6599 -22.6599 -22.6598 -22.6598
-19.9610 -19.9610 -19.9547 -19.9547 -19.9538 -19.9538 -19.9475 -19.9475
-8.7476 -8.7476 -8.7255 -8.7255 -8.7219 -8.7219 -8.6978 -8.6978
-7.3656 -7.3656 -7.3323 -7.3323 -7.3160 -7.3160 -7.2765 -7.2765
-7.2631 -7.2631 -7.2164 -7.2164 -7.2057 -7.2057 -7.1713 -7.1713
0.4691 0.4691 1.0661 1.0661 1.1871 1.1871 1.4924 1.4924
1.5541 1.5541 1.9893 1.9893 2.0585 2.0585 2.4467 2.4467
2.9607 2.9607 3.3600 3.3600 3.4074 3.4074 3.4155 3.4155
3.6550 3.6550 3.7310 3.7310 3.8746 3.8746 3.9582 3.9582
3.9966 3.9966
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0430 0.0430
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2006 ( 57013 PWs) bands (ev):
-50.8653 -50.8653 -50.8653 -50.8653 -50.8652 -50.8652 -50.8652 -50.8652
-50.8651 -50.8651 -50.8650 -50.8650 -50.8023 -50.8023 -50.8023 -50.8023
-22.9099 -22.9099 -22.9099 -22.9099 -22.9087 -22.9087 -22.9087 -22.9087
-22.9075 -22.9075 -22.9075 -22.9075 -22.8470 -22.8470 -22.8469 -22.8469
-22.7375 -22.7375 -22.7375 -22.7375 -22.7364 -22.7364 -22.7364 -22.7364
-22.7353 -22.7353 -22.7353 -22.7353 -22.7253 -22.7253 -22.7252 -22.7252
-22.7223 -22.7223 -22.7222 -22.7222 -22.7194 -22.7194 -22.7193 -22.7193
-22.6750 -22.6750 -22.6749 -22.6749 -22.6599 -22.6599 -22.6598 -22.6598
-19.9601 -19.9601 -19.9576 -19.9576 -19.9509 -19.9509 -19.9484 -19.9484
-8.7445 -8.7445 -8.7359 -8.7359 -8.7111 -8.7111 -8.7014 -8.7014
-7.3665 -7.3665 -7.3316 -7.3316 -7.3147 -7.3147 -7.2790 -7.2790
-7.2600 -7.2600 -7.2155 -7.2155 -7.2096 -7.2096 -7.1702 -7.1702
0.5636 0.5636 0.8227 0.8227 1.2744 1.2744 1.4378 1.4378
1.8237 1.8237 1.9313 1.9313 1.9931 1.9931 2.6597 2.6597
2.7686 2.7686 3.1552 3.1552 3.3119 3.3119 3.4270 3.4270
3.6583 3.6583 3.6867 3.6867 3.7349 3.7349 3.8428 3.8428
4.0549 4.0549
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.4044 ev
! total energy = -936.33162235 Ry
Harris-Foulkes estimate = -936.33162236 Ry
estimated scf accuracy < 6.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -849.77210624 Ry
hartree contribution = 435.03191043 Ry
xc contribution = -142.68014076 Ry
ewald contribution = -378.91082819 Ry
smearing contrib. (-TS) = -0.00045760 Ry
convergence has been achieved in 8 iterations
Writing output data file CsNa2.save
init_run : 4.38s CPU 4.50s WALL ( 1 calls)
electrons : 124.07s CPU 126.84s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.36s CPU 3.41s WALL ( 1 calls)
potinit : 0.08s CPU 0.09s WALL ( 1 calls)
Called by electrons:
c_bands : 106.31s CPU 108.89s WALL ( 9 calls)
sum_band : 14.34s CPU 14.47s WALL ( 9 calls)
v_of_rho : 0.14s CPU 0.14s WALL ( 9 calls)
v_h : 0.00s CPU 0.01s WALL ( 9 calls)
v_xc : 0.13s CPU 0.13s WALL ( 9 calls)
newd : 3.31s CPU 3.33s WALL ( 9 calls)
mix_rho : 0.15s CPU 0.16s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.52s CPU 0.50s WALL ( 152 calls)
cegterg : 97.42s CPU 99.89s WALL ( 72 calls)
Called by sum_band:
sum_band:bec : 0.10s CPU 0.11s WALL ( 72 calls)
addusdens : 0.19s CPU 0.18s WALL ( 9 calls)
Called by *egterg:
h_psi : 66.90s CPU 67.43s WALL ( 439 calls)
s_psi : 3.98s CPU 4.00s WALL ( 439 calls)
g_psi : 0.18s CPU 0.18s WALL ( 359 calls)
cdiaghg : 13.48s CPU 13.57s WALL ( 423 calls)
cegterg:over : 5.77s CPU 5.70s WALL ( 359 calls)
cegterg:upda : 5.51s CPU 5.49s WALL ( 359 calls)
cegterg:last : 1.95s CPU 1.94s WALL ( 72 calls)
cdiaghg:chol : 0.52s CPU 0.58s WALL ( 423 calls)
cdiaghg:inve : 0.43s CPU 0.44s WALL ( 423 calls)
cdiaghg:para : 0.96s CPU 0.94s WALL ( 846 calls)
Called by h_psi:
h_psi:vloc : 55.52s CPU 56.09s WALL ( 439 calls)
h_psi:vnl : 11.02s CPU 10.95s WALL ( 439 calls)
add_vuspsi : 5.72s CPU 5.68s WALL ( 439 calls)
General routines
calbec : 7.18s CPU 7.13s WALL ( 511 calls)
fft : 0.32s CPU 0.35s WALL ( 273 calls)
ffts : 0.08s CPU 0.09s WALL ( 72 calls)
fftw : 63.83s CPU 64.47s WALL ( 116980 calls)
interpolate : 0.18s CPU 0.18s WALL ( 72 calls)
Parallel routines
fft_scatter : 29.93s CPU 29.99s WALL ( 117325 calls)
PWSCF : 2m18.56s CPU 2m23.36s WALL
This run was terminated on: 15: 7: 8 31Jan2017
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JOB DONE.
=------------------------------------------------------------------------------=