Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 9:43
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 29 24 6 2215 1636 238
Max 30 25 7 2226 1661 253
Sum 2141 1749 495 159853 118625 17781
bravais-lattice index = 14
lattice parameter (alat) = 6.6726 a.u.
unit-cell volume = 1600.8369 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 4
number of electrons = 96.00
number of Kohn-Sham states= 116
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)= 6.672622 celldm(2)= 1.836873 celldm(3)= 2.933447
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.836873 0.000000 )
a(3) = ( 0.000000 0.000000 2.933447 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.544403 -0.000000 )
b(3) = ( 0.000000 0.000000 0.340896 )
PseudoPot. # 1 for H read from file:
/users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF
MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d
Pseudo is Ultrasoft, Zval = 1.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 929 points, 2 beta functions with:
l(1) = 0
l(2) = 0
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
PseudoPot. # 4 for N read from file:
/users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: e87e56825df8daeb07642eb4d268bcfd
Pseudo is Ultrasoft + core correction, Zval = 5.0
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656
Using radial grid of 1085 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
H 1.00 1.00790 H( 1.00)
Na 9.00 22.98980 Na( 1.00)
C 4.00 12.01070 C( 1.00)
N 5.00 14.00670 N( 1.00)
8 Sym. Ops., with inversion, found ( 6 have fractional translation)
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 180 deg rotation - cart. axis [0,0,1]
cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( -0.5000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.9184367 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.4667233 )
isym = 3 180 deg rotation - cart. axis [0,1,0]
cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.9184367 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
isym = 4 180 deg rotation - cart. axis [1,0,0]
cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.4667233 )
isym = 5 inversion
cryst. s( 5) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( -0.5000000 )
( 0 0 -1 ) ( 0.5000000 )
cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.9184367 )
( 0.0000000 0.0000000 -1.0000000 ) ( 1.4667233 )
isym = 7 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 )
( 0 -1 0 ) ( -0.5000000 )
( 0 0 1 ) ( 0.0000000 )
cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( -0.9184367 )
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 )
( 0 1 0 ) ( 0.0000000 )
( 0 0 1 ) ( -0.5000000 )
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 )
( 0.0000000 0.0000000 1.0000000 ) ( -1.4667233 )
double point group D_2h (mmm)
there are 10 classes and 2 irreducible representations
the character table:
E -E C2 C2' C2'' i -i s_v s_v' s_v''
-C2 -C2' -C2'' -s_v -s_v' -s_v'
G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00
G_5- 2.00 -2.00 0.00 0.00 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
C2 -C2 2 -2
180 deg rotation - cart. axis [0,0,1]
C2' -C2' 3 -3
180 deg rotation - cart. axis [0,1,0]
C2'' -C2'' 4 -4
180 deg rotation - cart. axis [1,0,0]
i 5
inversion
-i -5
inversion E
s_v -s_v 6 -6
inv. 180 deg rotation - cart. axis [0,0,1]
s_v'-s_v' 7 -7
inv. 180 deg rotation - cart. axis [0,1,0]
s_v''-s_v' 8 -8
inv. 180 deg rotation - cart. axis [1,0,0]
Cartesian axes
number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 2) = ( 0.0000000 0.0000000 0.1136320), wk = 0.0370370
k( 3) = ( 0.0000000 0.1814678 -0.0000000), wk = 0.0370370
k( 4) = ( 0.0000000 0.1814678 0.1136320), wk = 0.0740741
k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370
k( 6) = ( 0.1666667 -0.0000000 0.1136320), wk = 0.0740741
k( 7) = ( 0.1666667 0.1814678 -0.0000000), wk = 0.0740741
k( 8) = ( 0.1666667 0.1814678 0.1136320), wk = 0.1481481
k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370
k( 10) = ( 0.3333333 -0.0000000 0.1136320), wk = 0.0740741
k( 11) = ( 0.3333333 0.1814678 -0.0000000), wk = 0.0740741
k( 12) = ( 0.3333333 0.1814678 0.1136320), wk = 0.1481481
k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185
k( 14) = ( -0.5000000 0.0000000 0.1136320), wk = 0.0370370
k( 15) = ( -0.5000000 0.1814678 0.0000000), wk = 0.0370370
k( 16) = ( -0.5000000 0.1814678 0.1136320), wk = 0.0740741
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370
k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370
k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370
k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741
k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741
k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481
k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370
k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741
k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741
k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481
k( 13) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0185185
k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370
k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370
k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741
Dense grid: 159853 G-vectors FFT dimensions: ( 40, 72, 120)
Smooth grid: 118625 G-vectors FFT dimensions: ( 36, 64, 108)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.78 Mb ( 438, 116)
NL pseudopotentials 0.78 Mb ( 219, 232)
Each V/rho on FFT grid 0.09 Mb ( 5760)
Each G-vector array 0.02 Mb ( 2217)
G-vector shells 0.01 Mb ( 1123)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 3.10 Mb ( 438, 464)
Each subspace H/S matrix 0.09 Mb ( 77, 77)
Each <psi_i|beta_j> matrix 0.82 Mb ( 232, 2, 116)
Arrays for rho mixing 0.70 Mb ( 5760, 8)
Check: negative/imaginary core charge= -0.000008 0.000000
Initial potential from superposition of free atoms
starting charge 95.97457, renormalised to 96.00000
Starting wfc are 144 randomized atomic wfcs
total cpu time spent up to now is 6.1 secs
per-process dynamical memory: 35.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.4
total cpu time spent up to now is 16.9 secs
total energy = -606.29298726 Ry
Harris-Foulkes estimate = -608.81035868 Ry
estimated scf accuracy < 3.61221362 Ry
iteration # 2 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.76E-03, avg # of iterations = 2.6
total cpu time spent up to now is 26.9 secs
total energy = -606.99810365 Ry
Harris-Foulkes estimate = -608.34648759 Ry
estimated scf accuracy < 2.65903980 Ry
iteration # 3 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.77E-03, avg # of iterations = 2.0
total cpu time spent up to now is 36.4 secs
total energy = -607.56179220 Ry
Harris-Foulkes estimate = -607.66950808 Ry
estimated scf accuracy < 0.22893625 Ry
iteration # 4 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.38E-04, avg # of iterations = 2.6
total cpu time spent up to now is 46.0 secs
total energy = -607.60720690 Ry
Harris-Foulkes estimate = -607.62579657 Ry
estimated scf accuracy < 0.04094614 Ry
iteration # 5 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.27E-05, avg # of iterations = 2.6
total cpu time spent up to now is 55.5 secs
total energy = -607.61608236 Ry
Harris-Foulkes estimate = -607.61983211 Ry
estimated scf accuracy < 0.00910821 Ry
iteration # 6 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.49E-06, avg # of iterations = 2.7
total cpu time spent up to now is 64.6 secs
total energy = -607.61780423 Ry
Harris-Foulkes estimate = -607.61782334 Ry
estimated scf accuracy < 0.00008666 Ry
iteration # 7 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.03E-08, avg # of iterations = 2.6
total cpu time spent up to now is 74.3 secs
total energy = -607.61782800 Ry
Harris-Foulkes estimate = -607.61782726 Ry
estimated scf accuracy < 0.00000189 Ry
iteration # 8 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.97E-09, avg # of iterations = 2.9
total cpu time spent up to now is 84.6 secs
total energy = -607.61782882 Ry
Harris-Foulkes estimate = -607.61782867 Ry
estimated scf accuracy < 0.00000009 Ry
iteration # 9 ecut= 67.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.89E-11, avg # of iterations = 2.2
total cpu time spent up to now is 94.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 14821 PWs) bands (ev):
-47.8631 -47.8631 -47.8631 -47.8631 -47.8587 -47.8587 -47.8587 -47.8587
-19.9314 -19.9314 -19.9303 -19.9303 -19.9073 -19.9073 -19.9053 -19.9053
-19.7643 -19.7643 -19.7633 -19.7633 -19.7405 -19.7405 -19.7379 -19.7379
-19.7268 -19.7268 -19.7266 -19.7266 -19.7028 -19.7028 -19.7025 -19.7025
-16.2992 -16.2992 -16.2286 -16.2286 -16.0984 -16.0984 -16.0830 -16.0830
-14.4513 -14.4513 -14.3346 -14.3346 -14.3328 -14.3328 -14.2988 -14.2988
-6.4278 -6.4278 -6.3906 -6.3906 -6.2361 -6.2361 -6.2074 -6.2074
-3.1015 -3.1015 -2.8886 -2.8886 -2.6449 -2.6449 -2.6074 -2.6074
-2.3643 -2.3643 -2.1938 -2.1938 -2.0309 -2.0309 -1.9623 -1.9623
-1.8552 -1.8552 -1.7605 -1.7605 -1.5762 -1.5762 -1.4806 -1.4806
0.4637 0.4637 0.4795 0.4795 0.5304 0.5304 0.6164 0.6164
0.7330 0.7330 1.3246 1.3246 1.7171 1.7171 1.7934 1.7934
6.0588 6.0588 6.7063 6.7063 7.3139 7.3139 7.3766 7.3766
7.5457 7.5457 7.6107 7.6107 7.6195 7.6195 8.6609 8.6609
8.7045 8.7045 9.0716 9.0716
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1136 ( 14829 PWs) bands (ev):
-47.8631 -47.8631 -47.8631 -47.8631 -47.8587 -47.8587 -47.8587 -47.8587
-19.9310 -19.9310 -19.9305 -19.9305 -19.9069 -19.9069 -19.9058 -19.9058
-19.7640 -19.7640 -19.7635 -19.7635 -19.7399 -19.7399 -19.7386 -19.7386
-19.7268 -19.7268 -19.7267 -19.7267 -19.7028 -19.7028 -19.7026 -19.7026
-16.2822 -16.2822 -16.2469 -16.2469 -16.0946 -16.0946 -16.0869 -16.0869
-14.4225 -14.4225 -14.3642 -14.3642 -14.3243 -14.3243 -14.3054 -14.3054
-6.3768 -6.3768 -6.3511 -6.3511 -6.2794 -6.2794 -6.2613 -6.2613
-3.0540 -3.0540 -2.9484 -2.9484 -2.6357 -2.6357 -2.6169 -2.6169
-2.3387 -2.3387 -2.2656 -2.2656 -1.9250 -1.9250 -1.8254 -1.8254
-1.8132 -1.8132 -1.7787 -1.7787 -1.6981 -1.6981 -1.5855 -1.5855
0.4842 0.4842 0.5181 0.5181 0.5243 0.5243 0.5907 0.5907
0.8566 0.8566 1.1406 1.1406 1.7660 1.7660 1.7929 1.7929
6.1852 6.1852 6.4978 6.4978 7.4146 7.4146 7.5196 7.5196
7.5840 7.5840 7.6084 7.6084 7.6387 7.6387 8.2765 8.2765
8.7776 8.7776 8.9425 8.9426
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1815-0.0000 ( 14842 PWs) bands (ev):
-47.8620 -47.8620 -47.8620 -47.8620 -47.8598 -47.8598 -47.8598 -47.8598
-19.9219 -19.9219 -19.9215 -19.9215 -19.9103 -19.9103 -19.9091 -19.9091
-19.7551 -19.7551 -19.7539 -19.7539 -19.7386 -19.7386 -19.7366 -19.7366
-19.7302 -19.7302 -19.7297 -19.7297 -19.7173 -19.7173 -19.7161 -19.7161
-16.2500 -16.2500 -16.1930 -16.1930 -16.1496 -16.1496 -16.1203 -16.1203
-14.4223 -14.4223 -14.3639 -14.3639 -14.3243 -14.3243 -14.3073 -14.3073
-6.4203 -6.4203 -6.4019 -6.4019 -6.2302 -6.2302 -6.2158 -6.2158
-2.8241 -2.8241 -2.6839 -2.6839 -2.6046 -2.6046 -2.4591 -2.4591
-2.4043 -2.4043 -2.3608 -2.3608 -2.0963 -2.0963 -2.0680 -2.0680
-2.0244 -2.0244 -1.9725 -1.9725 -1.5588 -1.5588 -1.5118 -1.5118
0.4623 0.4623 0.4710 0.4710 0.5455 0.5455 0.5782 0.5782
0.9565 0.9565 1.4181 1.4181 1.4906 1.4906 1.6279 1.6279
6.6036 6.6036 7.1922 7.1922 7.2931 7.2931 7.4584 7.4584
7.5796 7.5796 7.6035 7.6035 7.6814 7.6814 8.3567 8.3567
8.4000 8.4000 8.7742 8.7743
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1815 0.1136 ( 14839 PWs) bands (ev):
-47.8620 -47.8620 -47.8620 -47.8620 -47.8598 -47.8598 -47.8598 -47.8598
-19.9219 -19.9219 -19.9216 -19.9216 -19.9100 -19.9100 -19.9094 -19.9094
-19.7550 -19.7550 -19.7539 -19.7539 -19.7382 -19.7382 -19.7371 -19.7371
-19.7301 -19.7301 -19.7298 -19.7298 -19.7173 -19.7173 -19.7161 -19.7161
-16.2362 -16.2362 -16.2077 -16.2077 -16.1424 -16.1424 -16.1278 -16.1278
-14.3981 -14.3981 -14.3496 -14.3496 -14.3490 -14.3490 -14.3202 -14.3202
-6.3721 -6.3721 -6.3593 -6.3593 -6.2762 -6.2762 -6.2672 -6.2672
-2.7887 -2.7887 -2.7171 -2.7171 -2.5852 -2.5852 -2.5249 -2.5249
-2.3894 -2.3894 -2.3600 -2.3600 -2.0919 -2.0919 -2.0821 -2.0821
-1.9087 -1.9087 -1.8432 -1.8432 -1.6775 -1.6775 -1.6206 -1.6206
0.4885 0.4885 0.5080 0.5080 0.5297 0.5297 0.5612 0.5612
1.0570 1.0570 1.2827 1.2827 1.5329 1.5329 1.6068 1.6068
6.7406 6.7406 7.0719 7.0719 7.3144 7.3144 7.4855 7.4855
7.5695 7.5695 7.6834 7.6834 7.7363 7.7363 8.2668 8.2668
8.4619 8.4619 8.5061 8.5061
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.1667-0.0000-0.0000 ( 14805 PWs) bands (ev):
-47.8628 -47.8628 -47.8628 -47.8628 -47.8583 -47.8583 -47.8583 -47.8583
-19.9310 -19.9310 -19.9301 -19.9301 -19.9101 -19.9101 -19.9085 -19.9085
-19.7646 -19.7646 -19.7638 -19.7638 -19.7441 -19.7441 -19.7420 -19.7420
-19.7312 -19.7312 -19.7309 -19.7309 -19.7041 -19.7041 -19.7037 -19.7037
-16.2440 -16.2440 -16.1823 -16.1823 -16.0608 -16.0608 -16.0447 -16.0447
-14.4276 -14.4276 -14.3288 -14.3288 -14.3249 -14.3249 -14.2909 -14.2909
-6.5125 -6.5125 -6.4995 -6.4995 -6.3476 -6.3476 -6.3091 -6.3091
-2.9869 -2.9869 -2.8307 -2.8307 -2.7938 -2.7938 -2.5399 -2.5399
-2.5374 -2.5374 -2.3633 -2.3633 -2.2313 -2.2313 -2.0029 -2.0029
-1.8569 -1.8569 -1.7728 -1.7728 -1.6412 -1.6412 -1.5172 -1.5172
0.1774 0.1774 0.3452 0.3452 0.5044 0.5044 0.5543 0.5543
0.8330 0.8330 1.3782 1.3782 1.6981 1.6981 1.7807 1.7807
6.5753 6.5753 7.1697 7.1697 7.3494 7.3494 7.4394 7.4394
7.5794 7.5794 7.7285 7.7285 7.8545 7.8545 8.6220 8.6220
8.6507 8.6507 9.1147 9.1147
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.1667-0.0000 0.1136 ( 14811 PWs) bands (ev):
-47.8628 -47.8628 -47.8628 -47.8628 -47.8583 -47.8583 -47.8583 -47.8583
-19.9308 -19.9308 -19.9304 -19.9304 -19.9097 -19.9097 -19.9089 -19.9089
-19.7644 -19.7644 -19.7640 -19.7640 -19.7436 -19.7436 -19.7425 -19.7425
-19.7311 -19.7311 -19.7309 -19.7309 -19.7040 -19.7040 -19.7038 -19.7038
-16.2291 -16.2291 -16.1983 -16.1983 -16.0569 -16.0569 -16.0488 -16.0488
-14.4023 -14.4023 -14.3517 -14.3517 -14.3183 -14.3183 -14.2990 -14.2990
-6.4690 -6.4690 -6.4600 -6.4600 -6.3858 -6.3858 -6.3597 -6.3597
-2.9436 -2.9436 -2.8478 -2.8478 -2.7854 -2.7854 -2.6646 -2.6646
-2.4938 -2.4938 -2.4090 -2.4090 -2.0695 -2.0695 -1.8614 -1.8614
-1.8309 -1.8309 -1.7898 -1.7898 -1.7780 -1.7780 -1.6253 -1.6253
0.2585 0.2585 0.3684 0.3684 0.4646 0.4646 0.5167 0.5167
0.9482 0.9482 1.2097 1.2097 1.7457 1.7457 1.7764 1.7764
6.6890 6.6890 6.9697 6.9697 7.4554 7.4554 7.5939 7.5939
7.6976 7.6976 7.7104 7.7104 7.7942 7.7942 8.2982 8.2982
8.7562 8.7562 8.9368 8.9368
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1815-0.0000 ( 14847 PWs) bands (ev):
-47.8617 -47.8617 -47.8617 -47.8617 -47.8595 -47.8595 -47.8594 -47.8594
-19.9228 -19.9228 -19.9224 -19.9224 -19.9125 -19.9125 -19.9116 -19.9116
-19.7557 -19.7557 -19.7543 -19.7543 -19.7393 -19.7393 -19.7379 -19.7379
-19.7361 -19.7361 -19.7357 -19.7357 -19.7193 -19.7193 -19.7181 -19.7181
-16.1990 -16.1990 -16.1487 -16.1487 -16.1075 -16.1075 -16.0798 -16.0798
-14.4029 -14.4029 -14.3534 -14.3534 -14.3167 -14.3167 -14.2995 -14.2995
-6.5109 -6.5109 -6.5045 -6.5045 -6.3406 -6.3406 -6.3213 -6.3213
-2.7885 -2.7885 -2.7725 -2.7725 -2.6069 -2.6069 -2.5666 -2.5666
-2.4161 -2.4161 -2.3922 -2.3922 -2.2389 -2.2389 -2.1669 -2.1669
-2.0473 -2.0473 -1.9823 -1.9823 -1.6100 -1.6100 -1.5498 -1.5498
0.2202 0.2202 0.3026 0.3026 0.4992 0.4992 0.5276 0.5276
1.0398 1.0398 1.4583 1.4583 1.5192 1.5192 1.6279 1.6279
6.9717 6.9717 7.2636 7.2636 7.4915 7.4915 7.5911 7.5911
7.6780 7.6780 7.7357 7.7357 8.0817 8.0817 8.3948 8.3948
8.7331 8.7331 8.8610 8.8610
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1815 0.1136 ( 14833 PWs) bands (ev):
-47.8617 -47.8617 -47.8617 -47.8617 -47.8594 -47.8594 -47.8594 -47.8594
-19.9227 -19.9227 -19.9225 -19.9225 -19.9123 -19.9123 -19.9118 -19.9118
-19.7557 -19.7557 -19.7543 -19.7543 -19.7390 -19.7390 -19.7382 -19.7382
-19.7360 -19.7360 -19.7357 -19.7357 -19.7193 -19.7193 -19.7180 -19.7180
-16.1868 -16.1868 -16.1616 -16.1616 -16.1007 -16.1007 -16.0869 -16.0869
-14.3814 -14.3814 -14.3397 -14.3397 -14.3383 -14.3383 -14.3123 -14.3123
-6.4676 -6.4676 -6.4630 -6.4630 -6.3829 -6.3829 -6.3696 -6.3696
-2.7619 -2.7619 -2.7337 -2.7337 -2.6519 -2.6519 -2.5881 -2.5881
-2.4953 -2.4953 -2.4426 -2.4426 -2.1030 -2.1030 -2.0920 -2.0920
-2.0016 -2.0016 -1.8896 -1.8896 -1.7399 -1.7399 -1.6633 -1.6633
0.2944 0.2944 0.3589 0.3589 0.4417 0.4417 0.4795 0.4795
1.1342 1.1342 1.3391 1.3391 1.5520 1.5520 1.6128 1.6128
7.0963 7.0963 7.3662 7.3662 7.3890 7.3890 7.5854 7.5854
7.7517 7.7517 7.8166 7.8166 7.9989 7.9989 8.3805 8.3805
8.4899 8.4899 8.7358 8.7358
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333-0.0000-0.0000 ( 14822 PWs) bands (ev):
-47.8621 -47.8621 -47.8620 -47.8620 -47.8576 -47.8576 -47.8576 -47.8576
-19.9313 -19.9313 -19.9310 -19.9310 -19.9172 -19.9172 -19.9163 -19.9163
-19.7667 -19.7667 -19.7664 -19.7664 -19.7529 -19.7529 -19.7518 -19.7518
-19.7362 -19.7362 -19.7358 -19.7358 -19.7047 -19.7047 -19.7043 -19.7043
-16.1257 -16.1257 -16.0841 -16.0841 -15.9844 -15.9844 -15.9683 -15.9683
-14.3795 -14.3795 -14.3186 -14.3186 -14.3114 -14.3114 -14.2796 -14.2796
-6.7281 -6.7281 -6.6928 -6.6928 -6.5825 -6.5825 -6.5209 -6.5209
-3.1855 -3.1855 -2.8534 -2.8534 -2.7558 -2.7558 -2.7125 -2.7125
-2.6522 -2.6522 -2.5692 -2.5692 -2.2565 -2.2565 -1.9101 -1.9101
-1.9017 -1.9017 -1.8288 -1.8288 -1.6955 -1.6955 -1.5537 -1.5537
-0.2931 -0.2931 0.0706 0.0706 0.2608 0.2608 0.4116 0.4116
1.0855 1.0855 1.5060 1.5060 1.6092 1.6092 1.7333 1.7333
7.0223 7.0223 7.3727 7.3727 7.6791 7.6791 7.7567 7.7567
7.8436 7.8436 8.0253 8.0253 8.4662 8.4662 8.5526 8.5526
8.8040 8.8040 9.1796 9.1796
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 = 0.3333-0.0000 0.1136 ( 14800 PWs) bands (ev):
-47.8620 -47.8620 -47.8620 -47.8620 -47.8576 -47.8576 -47.8576 -47.8576
-19.9313 -19.9313 -19.9311 -19.9311 -19.9169 -19.9169 -19.9164 -19.9164
-19.7666 -19.7666 -19.7664 -19.7664 -19.7525 -19.7525 -19.7520 -19.7520
-19.7361 -19.7361 -19.7359 -19.7359 -19.7046 -19.7046 -19.7044 -19.7044
-16.1157 -16.1157 -16.0949 -16.0949 -15.9803 -15.9803 -15.9723 -15.9723
-14.3624 -14.3624 -14.3286 -14.3286 -14.3084 -14.3084 -14.2892 -14.2892
-6.6937 -6.6937 -6.6551 -6.6551 -6.6158 -6.6158 -6.5641 -6.5641
-3.1119 -3.1119 -2.9310 -2.9310 -2.7838 -2.7838 -2.7045 -2.7045
-2.6798 -2.6798 -2.6086 -2.6086 -2.0816 -2.0816 -1.8809 -1.8809
-1.8449 -1.8449 -1.8272 -1.8272 -1.8027 -1.8027 -1.6414 -1.6414
-0.1518 -0.1518 0.1074 0.1074 0.1745 0.1745 0.3291 0.3291
1.1751 1.1751 1.3721 1.3721 1.6661 1.6661 1.7150 1.7150
7.1990 7.1990 7.4697 7.4697 7.5484 7.5484 7.6886 7.6886
7.9531 7.9531 8.2069 8.2069 8.3057 8.3057 8.5609 8.5609
8.6788 8.6788 8.9548 8.9548
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1815-0.0000 ( 14831 PWs) bands (ev):
-47.8609 -47.8609 -47.8609 -47.8609 -47.8587 -47.8587 -47.8587 -47.8587
-19.9253 -19.9253 -19.9251 -19.9251 -19.9183 -19.9183 -19.9178 -19.9178
-19.7594 -19.7594 -19.7580 -19.7580 -19.7489 -19.7489 -19.7483 -19.7483
-19.7381 -19.7381 -19.7374 -19.7374 -19.7198 -19.7198 -19.7189 -19.7189
-16.0908 -16.0908 -16.0556 -16.0556 -16.0201 -16.0201 -15.9977 -15.9977
-14.3643 -14.3643 -14.3337 -14.3337 -14.3038 -14.3038 -14.2878 -14.2878
-6.7220 -6.7220 -6.7040 -6.7040 -6.5713 -6.5713 -6.5402 -6.5402
-3.1295 -3.1295 -2.9556 -2.9556 -2.7971 -2.7971 -2.7105 -2.7105
-2.4328 -2.4328 -2.3814 -2.3814 -2.1557 -2.1557 -2.0975 -2.0975
-2.0259 -2.0259 -1.9319 -1.9319 -1.6503 -1.6503 -1.5863 -1.5863
-0.2123 -0.2123 -0.0320 -0.0320 0.2839 0.2839 0.3610 0.3610
1.2456 1.2456 1.5316 1.5316 1.5822 1.5822 1.5993 1.5993
7.0906 7.0906 7.2451 7.2451 7.6476 7.6476 7.7128 7.7128
7.9783 7.9783 8.1635 8.1635 8.5511 8.5511 8.6967 8.6967
8.9525 8.9525 9.1940 9.1940
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 0.1815 0.1136 ( 14811 PWs) bands (ev):
-47.8609 -47.8609 -47.8609 -47.8609 -47.8587 -47.8587 -47.8587 -47.8587
-19.9252 -19.9252 -19.9251 -19.9251 -19.9182 -19.9182 -19.9179 -19.9179
-19.7594 -19.7594 -19.7579 -19.7579 -19.7489 -19.7489 -19.7484 -19.7484
-19.7379 -19.7379 -19.7375 -19.7375 -19.7198 -19.7198 -19.7188 -19.7188
-16.0822 -16.0822 -16.0646 -16.0646 -16.0145 -16.0145 -16.0033 -16.0033
-14.3491 -14.3491 -14.3223 -14.3223 -14.3186 -14.3186 -14.2991 -14.2991
-6.6857 -6.6857 -6.6649 -6.6649 -6.6094 -6.6094 -6.5821 -6.5821
-3.0644 -3.0644 -2.9117 -2.9117 -2.8992 -2.8992 -2.7869 -2.7869
-2.4269 -2.4269 -2.3913 -2.3913 -2.0773 -2.0773 -2.0396 -2.0396
-1.9818 -1.9818 -1.8601 -1.8601 -1.7564 -1.7564 -1.6793 -1.6793
-0.0861 -0.0861 0.0653 0.0653 0.1632 0.1632 0.2637 0.2637
1.3132 1.3132 1.4558 1.4558 1.5815 1.5815 1.6057 1.6057
7.2533 7.2533 7.3846 7.3846 7.5507 7.5507 7.6420 7.6420
8.0743 8.0743 8.2572 8.2572 8.4477 8.4477 8.6452 8.6452
8.8244 8.8244 8.9817 8.9817
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000 0.0000 0.0000 ( 14814 PWs) bands (ev):
-47.8617 -47.8617 -47.8617 -47.8617 -47.8573 -47.8573 -47.8573 -47.8573
-19.9321 -19.9321 -19.9319 -19.9319 -19.9215 -19.9215 -19.9208 -19.9208
-19.7683 -19.7683 -19.7682 -19.7682 -19.7574 -19.7574 -19.7567 -19.7567
-19.7370 -19.7370 -19.7369 -19.7369 -19.7043 -19.7043 -19.7041 -19.7041
-16.0608 -16.0608 -16.0313 -16.0313 -15.9459 -15.9459 -15.9316 -15.9316
-14.3543 -14.3543 -14.3145 -14.3145 -14.3057 -14.3057 -14.2774 -14.2774
-6.8465 -6.8465 -6.7868 -6.7868 -6.7055 -6.7055 -6.6305 -6.6305
-3.3490 -3.3490 -2.9674 -2.9674 -2.9591 -2.9591 -2.8114 -2.8114
-2.5275 -2.5275 -2.4212 -2.4212 -2.0359 -2.0359 -1.9702 -1.9702
-1.8905 -1.8905 -1.7960 -1.7960 -1.7811 -1.7811 -1.6018 -1.6018
-0.5280 -0.5280 -0.0835 -0.0835 0.1448 0.1448 0.3240 0.3240
1.3176 1.3176 1.4600 1.4600 1.6387 1.6387 1.6402 1.6402
6.8857 6.8857 7.3031 7.3031 7.6212 7.6212 7.8119 7.8119
8.0978 8.0978 8.1957 8.1957 8.5036 8.5036 9.2047 9.2047
9.2703 9.2703 9.6252 9.6252
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000 0.0000 0.1136 ( 14840 PWs) bands (ev):
-47.8617 -47.8617 -47.8617 -47.8617 -47.8573 -47.8573 -47.8573 -47.8573
-19.9321 -19.9321 -19.9320 -19.9320 -19.9213 -19.9213 -19.9209 -19.9209
-19.7684 -19.7684 -19.7683 -19.7683 -19.7573 -19.7573 -19.7568 -19.7568
-19.7370 -19.7370 -19.7369 -19.7369 -19.7043 -19.7043 -19.7042 -19.7042
-16.0538 -16.0538 -16.0391 -16.0391 -15.9421 -15.9421 -15.9349 -15.9349
-14.3423 -14.3423 -14.3180 -14.3180 -14.3050 -14.3050 -14.2865 -14.2865
-6.8122 -6.8122 -6.7488 -6.7488 -6.7417 -6.7417 -6.6707 -6.6707
-3.2687 -3.2687 -3.0788 -3.0788 -2.9313 -2.9313 -2.8520 -2.8520
-2.5031 -2.5031 -2.4503 -2.4503 -1.9586 -1.9586 -1.9482 -1.9482
-1.9091 -1.9091 -1.8223 -1.8223 -1.7456 -1.7456 -1.6526 -1.6526
-0.3632 -0.3632 -0.0273 -0.0273 0.0143 0.0143 0.2186 0.2186
1.3755 1.3755 1.4582 1.4582 1.6033 1.6033 1.6156 1.6156
7.0979 7.0979 7.4339 7.4339 7.4817 7.4817 7.6768 7.6768
8.1634 8.1634 8.2349 8.2349 8.6120 8.6120 8.9797 8.9797
9.3725 9.3725 9.5580 9.5580
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000 0.1815 0.0000 ( 14794 PWs) bands (ev):
-47.8606 -47.8606 -47.8606 -47.8606 -47.8584 -47.8584 -47.8583 -47.8583
-19.9269 -19.9269 -19.9269 -19.9269 -19.9220 -19.9220 -19.9215 -19.9215
-19.7620 -19.7620 -19.7606 -19.7606 -19.7544 -19.7544 -19.7538 -19.7538
-19.7372 -19.7372 -19.7368 -19.7368 -19.7191 -19.7191 -19.7183 -19.7183
-16.0323 -16.0323 -16.0066 -16.0066 -15.9748 -15.9748 -15.9567 -15.9567
-14.3445 -14.3445 -14.3246 -14.3246 -14.2989 -14.2989 -14.2847 -14.2847
-6.8357 -6.8357 -6.8057 -6.8057 -6.6905 -6.6905 -6.6530 -6.6530
-3.2867 -3.2867 -3.0968 -3.0968 -2.9514 -2.9514 -2.8692 -2.8692
-2.3302 -2.3302 -2.2568 -2.2568 -2.0357 -2.0357 -2.0318 -2.0318
-1.9753 -1.9753 -1.8476 -1.8476 -1.7188 -1.7188 -1.6438 -1.6438
-0.4323 -0.4323 -0.2127 -0.2127 0.1756 0.1756 0.2653 0.2653
1.4020 1.4020 1.5310 1.5310 1.5636 1.5636 1.6165 1.6165
6.9702 6.9702 7.1556 7.1556 7.5917 7.5917 7.6836 7.6836
8.2305 8.2305 8.3509 8.3509 8.3676 8.3676 8.8919 8.8919
9.5154 9.5154 9.6927 9.6927
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 =-0.5000 0.1815 0.1136 ( 14818 PWs) bands (ev):
-47.8606 -47.8606 -47.8606 -47.8606 -47.8584 -47.8584 -47.8584 -47.8584
-19.9270 -19.9270 -19.9269 -19.9269 -19.9219 -19.9219 -19.9216 -19.9216
-19.7620 -19.7620 -19.7607 -19.7607 -19.7544 -19.7544 -19.7539 -19.7539
-19.7372 -19.7372 -19.7369 -19.7369 -19.7191 -19.7191 -19.7183 -19.7183
-16.0261 -16.0261 -16.0132 -16.0132 -15.9702 -15.9702 -15.9611 -15.9611
-14.3331 -14.3331 -14.3145 -14.3145 -14.3103 -14.3103 -14.2945 -14.2945
-6.8003 -6.8003 -6.7686 -6.7686 -6.7278 -6.7278 -6.6923 -6.6923
-3.2157 -3.2157 -3.0510 -3.0510 -3.0461 -3.0461 -2.9325 -2.9325
-2.3134 -2.3134 -2.2766 -2.2766 -2.0407 -2.0407 -2.0340 -2.0340
-1.8907 -1.8907 -1.7940 -1.7940 -1.7628 -1.7628 -1.6918 -1.6918
-0.2851 -0.2851 -0.0983 -0.0983 0.0190 0.0190 0.1412 0.1412
1.4440 1.4440 1.5138 1.5138 1.5667 1.5667 1.5878 1.5878
7.1614 7.1614 7.3143 7.3143 7.4839 7.4839 7.5895 7.5895
8.2689 8.2689 8.3447 8.3447 8.4424 8.4424 8.7268 8.7268
9.4785 9.4785 9.5271 9.5271
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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 2.5186 ev
! total energy = -607.61782885 Ry
Harris-Foulkes estimate = -607.61782885 Ry
estimated scf accuracy < 5.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -415.93842601 Ry
hartree contribution = 240.75786726 Ry
xc contribution = -127.09551455 Ry
ewald contribution = -305.34175556 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 9 iterations
Writing output data file NaHCN2.save
init_run : 4.30s CPU 4.46s WALL ( 1 calls)
electrons : 87.43s CPU 88.36s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.56s CPU 3.67s WALL ( 1 calls)
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 76.51s CPU 77.22s WALL ( 9 calls)
sum_band : 10.56s CPU 10.69s WALL ( 9 calls)
v_of_rho : 0.08s CPU 0.08s WALL ( 10 calls)
v_h : 0.00s CPU 0.01s WALL ( 10 calls)
v_xc : 0.07s CPU 0.07s WALL ( 10 calls)
newd : 0.21s CPU 0.20s WALL ( 10 calls)
mix_rho : 0.05s CPU 0.05s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.17s CPU 0.16s WALL ( 304 calls)
cegterg : 74.64s CPU 75.24s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 0.24s CPU 0.27s WALL ( 144 calls)
addusdens : 0.14s CPU 0.14s WALL ( 9 calls)
Called by *egterg:
h_psi : 51.12s CPU 51.77s WALL ( 537 calls)
s_psi : 2.28s CPU 2.21s WALL ( 537 calls)
g_psi : 0.08s CPU 0.08s WALL ( 377 calls)
cdiaghg : 14.89s CPU 15.00s WALL ( 521 calls)
cegterg:over : 3.79s CPU 3.87s WALL ( 377 calls)
cegterg:upda : 2.28s CPU 2.23s WALL ( 377 calls)
cegterg:last : 1.02s CPU 1.00s WALL ( 144 calls)
cdiaghg:chol : 0.66s CPU 0.63s WALL ( 521 calls)
cdiaghg:inve : 0.43s CPU 0.49s WALL ( 521 calls)
cdiaghg:para : 1.16s CPU 1.13s WALL ( 1042 calls)
Called by h_psi:
h_psi:vloc : 45.67s CPU 46.25s WALL ( 537 calls)
h_psi:vnl : 5.32s CPU 5.40s WALL ( 537 calls)
add_vuspsi : 2.25s CPU 2.27s WALL ( 537 calls)
General routines
calbec : 4.24s CPU 4.25s WALL ( 681 calls)
fft : 0.17s CPU 0.18s WALL ( 294 calls)
ffts : 0.02s CPU 0.03s WALL ( 76 calls)
fftw : 52.76s CPU 53.39s WALL ( 218704 calls)
interpolate : 0.08s CPU 0.08s WALL ( 76 calls)
Parallel routines
fft_scatter : 36.92s CPU 37.39s WALL ( 219074 calls)
PWSCF : 1m38.86s CPU 1m42.39s WALL
This run was terminated on: 6:11:25 31Jan2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=