Program PWSCF v.5.4.0 starts on 11Feb2017 at 4: 5:27
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 & OpenMP), running on 72 processor cores
Number of MPI processes: 36
Threads/MPI process: 2
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 band group 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 82 47 13 2959 1279 199
Max 83 48 14 2961 1302 203
Sum 2967 1705 493 106547 46417 7233
bravais-lattice index = 14
lattice parameter (alat) = 11.8561 a.u.
unit-cell volume = 1067.4088 (a.u.)^3
number of atoms/cell = 20
number of atomic types = 4
number of electrons = 60.00
number of Kohn-Sham states= 72
kinetic-energy cutoff = 47.0000 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)= 11.856141 celldm(2)= 0.811843 celldm(3)= 0.858256
celldm(4)= 0.393781 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 0.811843 0.000000 )
a(3) = ( 0.000000 0.337965 0.788913 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 1.231766 -0.527681 )
b(3) = ( 0.000000 0.000000 1.267567 )
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 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. # 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
O 6.00 15.99940 O( 1.00)
H 1.00 1.00790 H( 1.00)
C 4.00 12.01070 C( 1.00)
N 5.00 14.00670 N( 1.00)
2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0]
cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 )
( 0 -1 0 ) ( 0.0000000 )
( 0 0 -1 ) ( 0.0000000 )
cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 )
( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 )
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
double point group C_2 (2)
there are 4 classes and 2 irreducible representations
the character table:
E -E C2 -C2
G_3 1.00 -1.00 0.00 0.00
G_4 1.00 -1.00 0.00 0.00
imaginary part
E -E C2 -C2
G_3 0.00 0.00 1.00 -1.00
G_4 0.00 0.00 -1.00 1.00
the symmetry operations in each class and the name of the first element:
E 1
identity
-E -1
identity E
C2 2
180 deg rotation - cart. axis [1,0,0]
-C2 -2
180 deg rotation - cart. axis [1,0,0] E
Cartesian axes
number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2535135), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 0.5070270), wk = 0.0200000
k( 4) = ( 0.0000000 0.2463532 -0.1055362), wk = 0.0200000
k( 5) = ( 0.0000000 0.2463532 0.1479773), wk = 0.0200000
k( 6) = ( 0.0000000 0.2463532 0.4014907), wk = 0.0200000
k( 7) = ( 0.0000000 0.2463532 -0.6125632), wk = 0.0200000
k( 8) = ( 0.0000000 0.2463532 -0.3590497), wk = 0.0200000
k( 9) = ( 0.0000000 0.4927064 -0.2110724), wk = 0.0200000
k( 10) = ( 0.0000000 0.4927064 0.0424410), wk = 0.0200000
k( 11) = ( 0.0000000 0.4927064 0.2959545), wk = 0.0200000
k( 12) = ( 0.0000000 0.4927064 -0.7180994), wk = 0.0200000
k( 13) = ( 0.0000000 0.4927064 -0.4645859), wk = 0.0200000
k( 14) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0200000
k( 15) = ( 0.2500000 -0.0000000 0.2535135), wk = 0.0400000
k( 16) = ( 0.2500000 -0.0000000 0.5070270), wk = 0.0400000
k( 17) = ( 0.2500000 0.2463532 -0.1055362), wk = 0.0400000
k( 18) = ( 0.2500000 0.2463532 0.1479773), wk = 0.0400000
k( 19) = ( 0.2500000 0.2463532 0.4014907), wk = 0.0400000
k( 20) = ( 0.2500000 0.2463532 -0.6125632), wk = 0.0400000
k( 21) = ( 0.2500000 0.2463532 -0.3590497), wk = 0.0400000
k( 22) = ( 0.2500000 0.4927064 -0.2110724), wk = 0.0400000
k( 23) = ( 0.2500000 0.4927064 0.0424410), wk = 0.0400000
k( 24) = ( 0.2500000 0.4927064 0.2959545), wk = 0.0400000
k( 25) = ( 0.2500000 0.4927064 -0.7180994), wk = 0.0400000
k( 26) = ( 0.2500000 0.4927064 -0.4645859), wk = 0.0400000
k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000
k( 28) = ( -0.5000000 0.0000000 0.2535135), wk = 0.0200000
k( 29) = ( -0.5000000 0.0000000 0.5070270), wk = 0.0200000
k( 30) = ( -0.5000000 0.2463532 -0.1055362), wk = 0.0200000
k( 31) = ( -0.5000000 0.2463532 0.1479773), wk = 0.0200000
k( 32) = ( -0.5000000 0.2463532 0.4014907), wk = 0.0200000
k( 33) = ( -0.5000000 0.2463532 -0.6125632), wk = 0.0200000
k( 34) = ( -0.5000000 0.2463532 -0.3590497), wk = 0.0200000
k( 35) = ( -0.5000000 0.4927064 -0.2110724), wk = 0.0200000
k( 36) = ( -0.5000000 0.4927064 0.0424410), wk = 0.0200000
k( 37) = ( -0.5000000 0.4927064 0.2959545), wk = 0.0200000
k( 38) = ( -0.5000000 0.4927064 -0.7180994), wk = 0.0200000
k( 39) = ( -0.5000000 0.4927064 -0.4645859), wk = 0.0200000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000
k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0200000
k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0200000
k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000
k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000
k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000
k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0200000
k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0200000
k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000
k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000
k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000
k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0200000
k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0200000
k( 14) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0200000
k( 15) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0400000
k( 16) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0400000
k( 17) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0400000
k( 18) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000
k( 19) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000
k( 20) = ( 0.2500000 0.2000000 -0.4000000), wk = 0.0400000
k( 21) = ( 0.2500000 0.2000000 -0.2000000), wk = 0.0400000
k( 22) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0400000
k( 23) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000
k( 24) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000
k( 25) = ( 0.2500000 0.4000000 -0.4000000), wk = 0.0400000
k( 26) = ( 0.2500000 0.4000000 -0.2000000), wk = 0.0400000
k( 27) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0100000
k( 28) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0200000
k( 29) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0200000
k( 30) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0200000
k( 31) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000
k( 32) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000
k( 33) = ( -0.5000000 0.2000000 -0.4000000), wk = 0.0200000
k( 34) = ( -0.5000000 0.2000000 -0.2000000), wk = 0.0200000
k( 35) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0200000
k( 36) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000
k( 37) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000
k( 38) = ( -0.5000000 0.4000000 -0.4000000), wk = 0.0200000
k( 39) = ( -0.5000000 0.4000000 -0.2000000), wk = 0.0200000
Dense grid: 106547 G-vectors FFT dimensions: ( 72, 60, 60)
Smooth grid: 46417 G-vectors FFT dimensions: ( 54, 45, 45)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.36 Mb ( 328, 72)
NL pseudopotentials 0.40 Mb ( 164, 160)
Each V/rho on FFT grid 0.13 Mb ( 8640)
Each G-vector array 0.02 Mb ( 2959)
G-vector shells 0.02 Mb ( 2909)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.44 Mb ( 328, 288)
Each subspace H/S matrix 0.08 Mb ( 72, 72)
Each <psi_i|beta_j> matrix 0.35 Mb ( 160, 2, 72)
Arrays for rho mixing 1.05 Mb ( 8640, 8)
Check: negative/imaginary core charge= -0.000008 0.000000
Initial potential from superposition of free atoms
starting charge 59.99972, renormalised to 60.00000
Starting wfc are 100 randomized atomic wfcs
total cpu time spent up to now is 6.2 secs
per-process dynamical memory: 4.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.0
total cpu time spent up to now is 19.4 secs
total energy = -231.01635796 Ry
Harris-Foulkes estimate = -232.72689002 Ry
estimated scf accuracy < 2.72676464 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.54E-03, avg # of iterations = 3.1
total cpu time spent up to now is 31.6 secs
total energy = -231.49228995 Ry
Harris-Foulkes estimate = -232.19467402 Ry
estimated scf accuracy < 1.27495184 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.12E-03, avg # of iterations = 3.8
total cpu time spent up to now is 41.6 secs
total energy = -231.77192393 Ry
Harris-Foulkes estimate = -231.81244454 Ry
estimated scf accuracy < 0.07785280 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.30E-04, avg # of iterations = 4.2
total cpu time spent up to now is 56.0 secs
total energy = -231.82938630 Ry
Harris-Foulkes estimate = -231.83666966 Ry
estimated scf accuracy < 0.01538962 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.56E-05, avg # of iterations = 3.5
total cpu time spent up to now is 66.3 secs
total energy = -231.83152128 Ry
Harris-Foulkes estimate = -231.83214072 Ry
estimated scf accuracy < 0.00127524 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.13E-06, avg # of iterations = 4.4
total cpu time spent up to now is 79.2 secs
total energy = -231.83191145 Ry
Harris-Foulkes estimate = -231.83202614 Ry
estimated scf accuracy < 0.00022300 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.72E-07, avg # of iterations = 3.0
total cpu time spent up to now is 89.3 secs
total energy = -231.83197225 Ry
Harris-Foulkes estimate = -231.83200315 Ry
estimated scf accuracy < 0.00008071 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.35E-07, avg # of iterations = 1.0
total cpu time spent up to now is 97.5 secs
total energy = -231.83197991 Ry
Harris-Foulkes estimate = -231.83198258 Ry
estimated scf accuracy < 0.00000675 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.13E-08, avg # of iterations = 4.0
total cpu time spent up to now is 110.1 secs
total energy = -231.83198712 Ry
Harris-Foulkes estimate = -231.83198855 Ry
estimated scf accuracy < 0.00000519 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.65E-09, avg # of iterations = 1.0
total cpu time spent up to now is 118.3 secs
total energy = -231.83198685 Ry
Harris-Foulkes estimate = -231.83198737 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.37E-09, avg # of iterations = 3.2
total cpu time spent up to now is 129.0 secs
total energy = -231.83198740 Ry
Harris-Foulkes estimate = -231.83198744 Ry
estimated scf accuracy < 0.00000016 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.61E-10, avg # of iterations = 1.4
total cpu time spent up to now is 137.3 secs
total energy = -231.83198739 Ry
Harris-Foulkes estimate = -231.83198741 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.06E-10, avg # of iterations = 2.5
total cpu time spent up to now is 147.2 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 5789 PWs) bands (ev):
-19.7583 -19.7583 -19.5027 -19.5027 -18.6989 -18.6989 -18.5869 -18.5869
-16.9570 -16.9570 -16.9399 -16.9399 -12.0221 -12.0221 -11.9591 -11.9591
-8.4678 -8.4678 -8.4456 -8.4456 -8.1413 -8.1413 -7.9900 -7.9900
-6.0375 -6.0375 -6.0255 -6.0255 -5.6587 -5.6587 -5.3730 -5.3730
-4.7838 -4.7838 -4.2469 -4.2469 -3.7228 -3.7228 -3.6821 -3.6821
-2.9796 -2.9796 -2.9345 -2.9345 -2.5536 -2.5536 -2.3251 -2.3251
0.3483 0.3483 0.4727 0.4727 0.8809 0.8809 0.8958 0.8958
1.1109 1.1109 1.2107 1.2107 6.5248 6.5248 6.6900 6.6900
7.1873 7.1873 9.1214 9.1214 9.8056 9.8056 10.1381 10.1381
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 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 0.2535 ( 5822 PWs) bands (ev):
-19.7068 -19.7068 -19.4578 -19.4578 -18.7642 -18.7642 -18.6455 -18.6454
-16.9664 -16.9663 -16.9461 -16.9461 -12.0182 -12.0181 -11.9474 -11.9473
-8.3975 -8.3952 -8.2819 -8.2792 -8.1002 -8.0971 -8.0038 -8.0001
-6.1752 -6.1741 -6.1306 -6.1294 -5.5204 -5.5189 -5.2701 -5.2693
-4.7945 -4.7935 -4.2567 -4.2561 -3.8332 -3.8320 -3.7947 -3.7944
-3.0285 -3.0283 -2.9821 -2.9815 -2.5247 -2.5240 -2.3590 -2.3580
0.3294 0.3318 0.4940 0.4944 0.7538 0.7556 0.8190 0.8196
1.1663 1.1676 1.2579 1.2602 6.6467 6.6483 6.7028 6.7035
7.4566 7.4579 9.0801 9.0809 9.6062 9.6065 10.0545 10.0557
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 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 0.5070 ( 5804 PWs) bands (ev):
-19.6031 -19.6031 -19.3702 -19.3702 -18.8853 -18.8853 -18.7605 -18.7605
-16.9801 -16.9801 -16.9557 -16.9557 -12.0135 -12.0135 -11.9300 -11.9300
-8.2864 -8.2854 -8.0700 -8.0687 -7.9783 -7.9767 -7.9188 -7.9174
-6.3763 -6.3756 -6.3049 -6.3041 -5.3535 -5.3526 -5.2230 -5.2226
-4.7506 -4.7498 -4.3390 -4.3387 -3.9593 -3.9588 -3.9369 -3.9364
-3.0912 -3.0908 -3.0682 -3.0681 -2.4829 -2.4825 -2.4166 -2.4159
0.3043 0.3054 0.5222 0.5225 0.6663 0.6673 0.7998 0.8005
1.1548 1.1550 1.2081 1.2095 6.6625 6.6631 6.8854 6.8859
8.1574 8.1580 8.8893 8.8902 9.0639 9.0646 10.0717 10.0725
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 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 0.2464-0.1055 ( 5798 PWs) bands (ev):
-19.7057 -19.7057 -19.4880 -19.4880 -18.7233 -18.7233 -18.6474 -18.6474
-16.9585 -16.9585 -16.9406 -16.9406 -12.0303 -12.0302 -11.9747 -11.9746
-8.4789 -8.4752 -8.4032 -8.4003 -8.1687 -8.1671 -8.0345 -8.0337
-6.0328 -6.0322 -5.9995 -5.9994 -5.4315 -5.4297 -5.1719 -5.1714
-4.8079 -4.8049 -4.2235 -4.2224 -3.8134 -3.8129 -3.7403 -3.7389
-3.0628 -3.0623 -3.0250 -3.0199 -2.5236 -2.5204 -2.3478 -2.3476
0.3036 0.3062 0.4760 0.4763 0.7945 0.7960 0.8712 0.8719
1.0967 1.0995 1.1968 1.1973 6.5775 6.5781 6.7181 6.7188
7.3043 7.3059 9.3136 9.3157 9.3677 9.3694 10.0526 10.0535
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 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 0.2464 0.1480 ( 5806 PWs) bands (ev):
-19.6763 -19.6763 -19.4507 -19.4507 -18.7573 -18.7573 -18.6879 -18.6879
-16.9753 -16.9753 -16.9563 -16.9563 -12.0102 -12.0102 -11.9564 -11.9563
-8.4260 -8.4219 -8.2593 -8.2555 -8.0893 -8.0865 -8.0226 -8.0184
-6.2349 -6.2336 -6.1285 -6.1271 -5.4282 -5.4263 -5.2200 -5.2190
-4.7912 -4.7890 -4.2540 -4.2524 -3.8084 -3.8079 -3.7645 -3.7630
-3.0479 -3.0457 -2.9735 -2.9721 -2.5018 -2.4990 -2.3371 -2.3362
0.3477 0.3490 0.4573 0.4580 0.7092 0.7099 0.7550 0.7567
1.1468 1.1482 1.2277 1.2290 6.5960 6.5968 6.7931 6.7948
7.2522 7.2530 9.3445 9.3466 9.7211 9.7233 10.0002 10.0012
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 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 0.2464 0.4015 ( 5818 PWs) bands (ev):
-19.5768 -19.5768 -19.3632 -19.3632 -18.8718 -18.8718 -18.7988 -18.7988
-16.9872 -16.9871 -16.9738 -16.9737 -12.0034 -12.0034 -11.9332 -11.9331
-8.2976 -8.2954 -8.0702 -8.0697 -7.9940 -7.9912 -7.8921 -7.8918
-6.4230 -6.4224 -6.3080 -6.3071 -5.4278 -5.4265 -5.1946 -5.1938
-4.7111 -4.7090 -4.3848 -4.3828 -3.9184 -3.9178 -3.7746 -3.7733
-3.0969 -3.0968 -3.0011 -3.0006 -2.4788 -2.4785 -2.3916 -2.3910
0.3227 0.3240 0.4777 0.4805 0.6635 0.6641 0.7801 0.7823
1.0614 1.0628 1.1514 1.1516 6.7139 6.7148 6.8480 6.8491
7.7855 7.7863 9.1358 9.1373 9.4166 9.4181 9.5411 9.5416
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 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 0.2464-0.6126 ( 5819 PWs) bands (ev):
-19.5435 -19.5435 -19.3541 -19.3541 -18.9081 -18.9081 -18.8198 -18.8198
-16.9779 -16.9779 -16.9708 -16.9708 -12.0166 -12.0165 -11.9366 -11.9365
-8.2485 -8.2483 -8.1103 -8.1080 -8.0005 -7.9999 -7.9278 -7.9248
-6.3243 -6.3233 -6.2583 -6.2577 -5.3639 -5.3631 -5.1583 -5.1577
-4.6717 -4.6690 -4.4235 -4.4219 -3.9765 -3.9759 -3.7691 -3.7681
-3.1922 -3.1916 -3.0642 -3.0634 -2.4729 -2.4721 -2.4387 -2.4375
0.2839 0.2862 0.5007 0.5039 0.6526 0.6535 0.7826 0.7828
1.0869 1.0909 1.1422 1.1445 6.6404 6.6418 6.9715 6.9723
8.4588 8.4615 8.5518 8.5527 9.1170 9.1179 9.4473 9.4477
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 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 0.2464-0.3590 ( 5784 PWs) bands (ev):
-19.6374 -19.6374 -19.4384 -19.4384 -18.8064 -18.8064 -18.7147 -18.7147
-16.9609 -16.9609 -16.9500 -16.9500 -12.0331 -12.0330 -11.9613 -11.9612
-8.3362 -8.3355 -8.2830 -8.2815 -8.1512 -8.1496 -8.0563 -8.0527
-6.0893 -6.0881 -6.0570 -6.0562 -5.3428 -5.3407 -5.1079 -5.1072
-4.7404 -4.7369 -4.2915 -4.2902 -3.9590 -3.9583 -3.7798 -3.7779
-3.1835 -3.1830 -3.0548 -3.0516 -2.5053 -2.5039 -2.4065 -2.4052
0.2725 0.2759 0.4929 0.4953 0.7224 0.7230 0.7853 0.7863
1.1448 1.1469 1.2099 1.2133 6.6207 6.6226 6.8289 6.8300
7.8193 7.8212 8.9846 8.9850 9.1504 9.1516 9.6725 9.6735
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 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 0.4927-0.2111 ( 5790 PWs) bands (ev):
-19.5876 -19.5876 -19.4850 -19.4850 -18.7683 -18.7683 -18.7502 -18.7502
-16.9796 -16.9796 -16.9253 -16.9253 -12.0380 -12.0380 -12.0030 -12.0030
-8.4523 -8.4504 -8.3689 -8.3678 -8.1858 -8.1840 -8.1124 -8.1114
-5.9845 -5.9842 -5.9575 -5.9574 -5.1706 -5.1690 -4.9682 -4.9674
-4.5920 -4.5899 -4.1855 -4.1843 -3.9759 -3.9758 -3.8484 -3.8478
-3.2477 -3.2475 -3.0960 -3.0937 -2.4917 -2.4895 -2.3994 -2.3987
0.2557 0.2573 0.4677 0.4682 0.6883 0.6886 0.7621 0.7626
1.0661 1.0678 1.1627 1.1631 6.6076 6.6080 6.7806 6.7809
7.7164 7.7179 8.4609 8.4615 9.4598 9.4610 9.9099 9.9105
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 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 0.4927 0.0424 ( 5793 PWs) bands (ev):
-19.5675 -19.5675 -19.4383 -19.4383 -18.8006 -18.8006 -18.7869 -18.7869
-16.9924 -16.9924 -16.9492 -16.9492 -12.0166 -12.0165 -11.9805 -11.9804
-8.3962 -8.3917 -8.2405 -8.2380 -8.1290 -8.1278 -8.0827 -8.0784
-6.1239 -6.1229 -6.0532 -6.0520 -5.2980 -5.2964 -5.0637 -5.0627
-4.6488 -4.6458 -4.2531 -4.2514 -3.8865 -3.8862 -3.8563 -3.8560
-3.1089 -3.1036 -3.0533 -3.0509 -2.4947 -2.4917 -2.3708 -2.3697
0.2985 0.2994 0.4495 0.4501 0.6122 0.6131 0.6577 0.6582
1.1339 1.1341 1.1838 1.1853 6.5804 6.5819 6.8917 6.8931
7.4585 7.4592 9.0096 9.0100 9.3392 9.3412 9.9119 9.9136
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 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 0.4927 0.2960 ( 5790 PWs) bands (ev):
-19.4837 -19.4837 -19.3489 -19.3489 -18.9034 -18.9034 -18.8767 -18.8767
-17.0038 -17.0038 -16.9829 -16.9829 -11.9989 -11.9989 -11.9476 -11.9476
-8.2822 -8.2797 -8.0987 -8.0977 -8.0285 -8.0253 -7.8983 -7.8970
-6.3306 -6.3302 -6.2475 -6.2464 -5.4762 -5.4754 -5.1441 -5.1434
-4.6035 -4.6004 -4.4053 -4.4031 -3.8663 -3.8658 -3.8086 -3.8081
-3.0637 -3.0632 -2.9813 -2.9804 -2.4678 -2.4660 -2.3982 -2.3971
0.3273 0.3296 0.4219 0.4235 0.5640 0.5666 0.7145 0.7172
1.0441 1.0446 1.0994 1.1004 6.6883 6.6887 6.9389 6.9396
7.7252 7.7264 8.8345 8.8359 9.4124 9.4128 9.8495 9.8505
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 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 0.4927-0.7181 ( 5806 PWs) bands (ev):
-19.4501 -19.4501 -19.3520 -19.3520 -18.9338 -18.9338 -18.8857 -18.8857
-17.0023 -17.0023 -16.9776 -16.9776 -12.0076 -12.0075 -11.9478 -11.9478
-8.2458 -8.2443 -8.1242 -8.1223 -8.0365 -8.0347 -7.9133 -7.9106
-6.2654 -6.2641 -6.2384 -6.2379 -5.4558 -5.4557 -5.1185 -5.1181
-4.5868 -4.5859 -4.4460 -4.4450 -3.8731 -3.8726 -3.7500 -3.7494
-3.1349 -3.1320 -3.0265 -3.0240 -2.4603 -2.4590 -2.4368 -2.4357
0.2919 0.2945 0.4429 0.4456 0.5770 0.5781 0.7255 0.7259
1.0220 1.0244 1.0892 1.0910 6.6471 6.6486 7.0001 7.0006
8.0747 8.0757 8.6397 8.6409 8.9624 8.9627 9.7774 9.7780
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 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 0.4927-0.4646 ( 5786 PWs) bands (ev):
-19.5250 -19.5250 -19.4447 -19.4446 -18.8422 -18.8422 -18.7960 -18.7960
-16.9883 -16.9883 -16.9421 -16.9421 -12.0320 -12.0319 -11.9801 -11.9801
-8.3314 -8.3287 -8.2599 -8.2582 -8.1519 -8.1493 -8.1119 -8.1089
-6.0528 -6.0516 -6.0304 -6.0295 -5.2639 -5.2636 -4.9953 -4.9945
-4.5718 -4.5710 -4.3294 -4.3292 -3.9437 -3.9434 -3.7584 -3.7573
-3.2662 -3.2631 -3.0996 -3.0958 -2.4801 -2.4791 -2.4309 -2.4297
0.2535 0.2561 0.4653 0.4688 0.6239 0.6244 0.6927 0.6946
1.1000 1.1023 1.1601 1.1623 6.5841 6.5859 6.9188 6.9197
8.0970 8.0975 8.3086 8.3094 9.1177 9.1190 9.8171 9.8176
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 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 = 0.2500-0.0000-0.0000 ( 5808 PWs) bands (ev):
-19.7244 -19.7244 -19.5445 -19.5445 -18.6785 -18.6785 -18.6002 -18.6002
-16.9548 -16.9548 -16.9427 -16.9427 -12.0139 -12.0139 -11.9695 -11.9695
-8.4398 -8.4394 -8.4290 -8.4286 -8.1517 -8.1514 -8.0421 -8.0417
-6.0379 -6.0377 -6.0294 -6.0289 -5.5865 -5.5860 -5.3779 -5.3778
-4.7275 -4.7272 -4.3374 -4.3372 -3.7062 -3.7060 -3.6782 -3.6780
-2.9714 -2.9713 -2.9375 -2.9374 -2.5328 -2.5327 -2.3742 -2.3742
0.3404 0.3408 0.4379 0.4380 0.8868 0.8880 0.8996 0.9006
1.1212 1.1225 1.1963 1.1971 6.4839 6.4840 6.5794 6.5796
7.4863 7.4864 8.8599 8.8600 9.8582 9.8588 10.1953 10.1958
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 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 = 0.2500-0.0000 0.2535 ( 5810 PWs) bands (ev):
-19.6738 -19.6738 -19.4988 -19.4988 -18.7428 -18.7428 -18.6598 -18.6598
-16.9636 -16.9636 -16.9493 -16.9492 -12.0092 -12.0091 -11.9592 -11.9592
-8.3753 -8.3734 -8.2736 -8.2723 -8.1171 -8.1159 -8.0214 -8.0187
-6.1702 -6.1689 -6.1297 -6.1284 -5.4743 -5.4730 -5.2940 -5.2931
-4.7173 -4.7163 -4.3308 -4.3302 -3.8166 -3.8155 -3.7915 -3.7909
-3.0189 -3.0186 -2.9859 -2.9854 -2.5212 -2.5204 -2.4030 -2.4021
0.3207 0.3225 0.4455 0.4460 0.7707 0.7726 0.8198 0.8216
1.1795 1.1801 1.2468 1.2487 6.5887 6.5900 6.6468 6.6476
7.7099 7.7108 8.8816 8.8820 9.7989 9.8004 9.9824 9.9843
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 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 = 0.2500-0.0000 0.5070 ( 5836 PWs) bands (ev):
-19.5724 -19.5723 -19.4090 -19.4090 -18.8629 -18.8629 -18.7759 -18.7759
-16.9766 -16.9766 -16.9594 -16.9594 -12.0034 -12.0033 -11.9445 -11.9444
-8.2666 -8.2652 -8.1284 -8.1259 -7.9465 -7.9444 -7.9051 -7.9039
-6.3667 -6.3660 -6.3103 -6.3095 -5.3416 -5.3408 -5.2510 -5.2506
-4.6612 -4.6604 -4.3643 -4.3639 -3.9592 -3.9587 -3.9330 -3.9321
-3.0874 -3.0868 -3.0716 -3.0715 -2.5042 -2.5038 -2.4519 -2.4514
0.2932 0.2941 0.4513 0.4516 0.7052 0.7062 0.7989 0.8001
1.1622 1.1630 1.2013 1.2026 6.6636 6.6642 6.8142 6.8147
8.3398 8.3404 8.8980 8.8989 9.1978 9.1986 9.8512 9.8522
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 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 0.2464-0.1055 ( 5806 PWs) bands (ev):
-19.6761 -19.6761 -19.5226 -19.5226 -18.7096 -18.7095 -18.6564 -18.6564
-16.9566 -16.9566 -16.9439 -16.9439 -12.0238 -12.0237 -11.9844 -11.9844
-8.4703 -8.4679 -8.3978 -8.3964 -8.1660 -8.1646 -8.0524 -8.0522
-6.0306 -6.0302 -5.9944 -5.9941 -5.3793 -5.3778 -5.1916 -5.1910
-4.7245 -4.7222 -4.2983 -4.2978 -3.8047 -3.8042 -3.7515 -3.7505
-3.0576 -3.0567 -3.0217 -3.0176 -2.5263 -2.5236 -2.3977 -2.3975
0.2930 0.2954 0.4279 0.4290 0.8159 0.8167 0.8702 0.8709
1.1152 1.1183 1.1868 1.1883 6.5443 6.5448 6.6371 6.6376
7.5781 7.5789 9.0146 9.0159 9.5321 9.5327 9.9604 9.9611
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 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 0.2464 0.1480 ( 5810 PWs) bands (ev):
-19.6458 -19.6458 -19.4869 -19.4869 -18.7440 -18.7440 -18.6956 -18.6956
-16.9732 -16.9732 -16.9598 -16.9598 -12.0038 -12.0037 -11.9657 -11.9656
-8.3897 -8.3858 -8.2566 -8.2546 -8.1097 -8.1081 -8.0539 -8.0494
-6.2078 -6.2064 -6.1277 -6.1263 -5.3912 -5.3894 -5.2434 -5.2423
-4.7001 -4.6985 -4.3121 -4.3112 -3.8048 -3.8038 -3.7729 -3.7716
-3.0468 -3.0447 -2.9766 -2.9748 -2.5086 -2.5060 -2.3894 -2.3882
0.3302 0.3318 0.4205 0.4219 0.7242 0.7248 0.7608 0.7625
1.1632 1.1646 1.2203 1.2215 6.5570 6.5581 6.7022 6.7034
7.5497 7.5504 9.0156 9.0168 9.7664 9.7671 10.0762 10.0771
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 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 0.2464 0.4015 ( 5825 PWs) bands (ev):
-19.5480 -19.5480 -19.3978 -19.3978 -18.8580 -18.8579 -18.8071 -18.8071
-16.9859 -16.9859 -16.9764 -16.9764 -11.9950 -11.9949 -11.9453 -11.9453
-8.2704 -8.2683 -8.1152 -8.1133 -7.9727 -7.9697 -7.9018 -7.9008
-6.3993 -6.3987 -6.3153 -6.3143 -5.3885 -5.3872 -5.2253 -5.2243
-4.6322 -4.6306 -4.3929 -4.3915 -3.9061 -3.9053 -3.8073 -3.8061
-3.0913 -3.0909 -3.0100 -3.0093 -2.5135 -2.5132 -2.4318 -2.4312
0.3086 0.3103 0.4245 0.4275 0.6910 0.6918 0.7765 0.7786
1.0841 1.0857 1.1452 1.1460 6.7025 6.7030 6.7919 6.7930
7.9950 7.9957 9.0502 9.0515 9.3900 9.3904 9.7668 9.7676
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 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 0.2464-0.6126 ( 5821 PWs) bands (ev):
-19.5175 -19.5175 -19.3841 -19.3841 -18.8930 -18.8930 -18.8312 -18.8312
-16.9776 -16.9776 -16.9725 -16.9725 -12.0072 -12.0071 -11.9507 -11.9506
-8.2416 -8.2401 -8.1559 -8.1529 -7.9614 -7.9589 -7.9189 -7.9162
-6.3158 -6.3149 -6.2668 -6.2661 -5.3280 -5.3274 -5.1831 -5.1826
-4.6045 -4.6024 -4.4212 -4.4200 -3.9540 -3.9534 -3.8098 -3.8090
-3.1796 -3.1784 -3.0824 -3.0816 -2.5272 -2.5265 -2.4569 -2.4562
0.2686 0.2708 0.4232 0.4263 0.6981 0.6993 0.7910 0.7913
1.0974 1.1013 1.1369 1.1396 6.6646 6.6657 6.8938 6.8944
8.4450 8.4457 8.9171 8.9179 9.1898 9.1910 9.4400 9.4405
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 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 0.2464-0.3590 ( 5809 PWs) bands (ev):
-19.6101 -19.6101 -19.4699 -19.4699 -18.7908 -18.7907 -18.7264 -18.7264
-16.9600 -16.9600 -16.9523 -16.9523 -12.0246 -12.0246 -11.9740 -11.9739
-8.3557 -8.3551 -8.2994 -8.2978 -8.1217 -8.1203 -8.0367 -8.0344
-6.0899 -6.0886 -6.0635 -6.0624 -5.2954 -5.2938 -5.1336 -5.1329
-4.6617 -4.6589 -4.3292 -4.3283 -3.9355 -3.9348 -3.8170 -3.8157
-3.1677 -3.1666 -3.0684 -3.0657 -2.5306 -2.5297 -2.4385 -2.4377
0.2601 0.2631 0.4217 0.4244 0.7536 0.7546 0.7973 0.7986
1.1556 1.1584 1.2038 1.2071 6.6163 6.6177 6.7623 6.7633
7.9998 8.0009 9.0439 9.0448 9.2498 9.2507 9.6087 9.6094
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 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 0.4927-0.2111 ( 5797 PWs) bands (ev):
-19.5716 -19.5716 -19.4989 -19.4989 -18.7666 -18.7666 -18.7536 -18.7536
-16.9730 -16.9729 -16.9345 -16.9345 -12.0353 -12.0353 -12.0104 -12.0104
-8.4628 -8.4610 -8.4056 -8.4038 -8.1476 -8.1458 -8.0916 -8.0906
-5.9716 -5.9714 -5.9499 -5.9497 -5.1194 -5.1181 -4.9771 -4.9766
-4.5381 -4.5362 -4.2266 -4.2261 -3.9659 -3.9658 -3.8709 -3.8703
-3.2231 -3.2226 -3.1368 -3.1342 -2.5266 -2.5250 -2.4486 -2.4485
0.2449 0.2464 0.3938 0.3948 0.7194 0.7202 0.7629 0.7639
1.0996 1.1015 1.1638 1.1654 6.6075 6.6076 6.7171 6.7175
7.9593 7.9603 8.6688 8.6694 9.2652 9.2669 9.6325 9.6336
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 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 0.4927 0.0424 ( 5803 PWs) bands (ev):
-19.5483 -19.5483 -19.4568 -19.4568 -18.7991 -18.7991 -18.7887 -18.7887
-16.9874 -16.9874 -16.9568 -16.9568 -12.0136 -12.0136 -11.9879 -11.9878
-8.3812 -8.3775 -8.2634 -8.2624 -8.1334 -8.1310 -8.0691 -8.0663
-6.0999 -6.0988 -6.0511 -6.0498 -5.2458 -5.2442 -5.0795 -5.0784
-4.5832 -4.5807 -4.2866 -4.2857 -3.8846 -3.8839 -3.8564 -3.8556
-3.1232 -3.1189 -3.0766 -3.0758 -2.5192 -2.5163 -2.4330 -2.4317
0.2808 0.2818 0.3927 0.3930 0.6368 0.6376 0.6740 0.6748
1.1511 1.1536 1.1866 1.1896 6.5844 6.5859 6.8113 6.8125
7.7427 7.7433 9.0470 9.0474 9.3191 9.3209 9.6681 9.6685
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 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 0.4927 0.2960 ( 5794 PWs) bands (ev):
-19.4638 -19.4638 -19.3683 -19.3683 -18.8997 -18.8997 -18.8803 -18.8803
-17.0022 -17.0022 -16.9874 -16.9874 -11.9936 -11.9936 -11.9572 -11.9571
-8.2590 -8.2566 -8.1326 -8.1308 -8.0056 -8.0024 -7.9162 -7.9144
-6.3108 -6.3102 -6.2531 -6.2520 -5.4043 -5.4033 -5.1692 -5.1682
-4.5526 -4.5502 -4.3978 -4.3963 -3.8598 -3.8589 -3.8153 -3.8143
-3.0914 -3.0904 -3.0049 -3.0037 -2.5073 -2.5058 -2.4546 -2.4536
0.3112 0.3136 0.3847 0.3869 0.5942 0.5968 0.7003 0.7029
1.0672 1.0683 1.1059 1.1076 6.7039 6.7045 6.8844 6.8851
7.9743 7.9753 8.9716 8.9729 9.2520 9.2523 9.6982 9.6989
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 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 0.4927-0.7181 ( 5808 PWs) bands (ev):
-19.4345 -19.4345 -19.3649 -19.3649 -18.9278 -18.9278 -18.8937 -18.8937
-17.0002 -17.0002 -16.9827 -16.9827 -12.0013 -12.0012 -11.9589 -11.9589
-8.2359 -8.2342 -8.1567 -8.1542 -8.0034 -8.0009 -7.9217 -7.9192
-6.2575 -6.2564 -6.2398 -6.2392 -5.3822 -5.3818 -5.1426 -5.1420
-4.5470 -4.5462 -4.4295 -4.4290 -3.8597 -3.8591 -3.7668 -3.7663
-3.1512 -3.1490 -3.0516 -3.0502 -2.5255 -2.5244 -2.4721 -2.4715
0.2744 0.2771 0.3870 0.3902 0.6125 0.6139 0.7244 0.7253
1.0463 1.0485 1.0927 1.0946 6.6838 6.6852 6.9326 6.9331
8.3077 8.3085 8.7417 8.7427 9.0651 9.0654 9.5724 9.5731
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 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 0.4927-0.4646 ( 5800 PWs) bands (ev):
-19.5118 -19.5118 -19.4549 -19.4549 -18.8366 -18.8366 -18.8040 -18.8039
-16.9829 -16.9829 -16.9502 -16.9502 -12.0269 -12.0269 -11.9902 -11.9901
-8.3466 -8.3442 -8.3065 -8.3042 -8.1054 -8.1023 -8.0842 -8.0814
-6.0438 -6.0425 -6.0278 -6.0266 -5.2017 -5.2015 -5.0116 -5.0108
-4.5318 -4.5311 -4.3362 -4.3360 -3.9269 -3.9267 -3.7896 -3.7886
-3.2586 -3.2561 -3.1323 -3.1294 -2.5351 -2.5339 -2.4659 -2.4651
0.2367 0.2393 0.3826 0.3858 0.6606 0.6612 0.7148 0.7165
1.1205 1.1232 1.1626 1.1653 6.6102 6.6117 6.8441 6.8449
8.2767 8.2772 8.5514 8.5521 9.1189 9.1193 9.5727 9.5736
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 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 ( 5810 PWs) bands (ev):
-19.6383 -19.6383 -19.6382 -19.6382 -18.6360 -18.6360 -18.6359 -18.6359
-16.9490 -16.9490 -16.9490 -16.9490 -11.9928 -11.9928 -11.9928 -11.9928
-8.4083 -8.4083 -8.4077 -8.4077 -8.1313 -8.1313 -8.1307 -8.1307
-6.0363 -6.0363 -6.0359 -6.0359 -5.4490 -5.4490 -5.4486 -5.4486
-4.5484 -4.5484 -4.5484 -4.5484 -3.6821 -3.6821 -3.6821 -3.6821
-2.9519 -2.9519 -2.9519 -2.9519 -2.4671 -2.4671 -2.4670 -2.4670
0.3674 0.3674 0.3676 0.3676 0.8989 0.8989 0.9005 0.9005
1.1574 1.1574 1.1588 1.1588 6.4707 6.4707 6.4709 6.4709
8.1506 8.1506 8.1507 8.1507 10.0858 10.0858 10.0864 10.0864
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 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 0.2535 ( 5820 PWs) bands (ev):
-19.5902 -19.5902 -19.5901 -19.5901 -18.6979 -18.6979 -18.6979 -18.6979
-16.9566 -16.9566 -16.9566 -16.9566 -11.9857 -11.9857 -11.9856 -11.9856
-8.3170 -8.3170 -8.3143 -8.3143 -8.0807 -8.0807 -8.0781 -8.0781
-6.1482 -6.1482 -6.1463 -6.1463 -5.3727 -5.3727 -5.3710 -5.3710
-4.5224 -4.5224 -4.5217 -4.5217 -3.7947 -3.7947 -3.7928 -3.7928
-3.0003 -3.0003 -2.9980 -2.9980 -2.4823 -2.4823 -2.4815 -2.4815
0.3544 0.3544 0.3554 0.3554 0.8010 0.8010 0.8098 0.8098
1.2106 1.2106 1.2192 1.2192 6.5665 6.5665 6.5675 6.5675
8.3016 8.3016 8.3027 8.3027 9.9634 9.9634 9.9649 9.9649
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 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 0.5070 ( 5838 PWs) bands (ev):
-19.4945 -19.4945 -19.4945 -19.4945 -18.8163 -18.8163 -18.8163 -18.8163
-16.9681 -16.9681 -16.9681 -16.9681 -11.9761 -11.9761 -11.9760 -11.9760
-8.2104 -8.2104 -8.2078 -8.2078 -7.9098 -7.9098 -7.9071 -7.9071
-6.3369 -6.3369 -6.3357 -6.3357 -5.3032 -5.3032 -5.3022 -5.3022
-4.4823 -4.4823 -4.4818 -4.4818 -3.9435 -3.9435 -3.9419 -3.9419
-3.0793 -3.0793 -3.0777 -3.0777 -2.5073 -2.5073 -2.5069 -2.5069
0.3340 0.3340 0.3345 0.3345 0.7666 0.7666 0.7717 0.7717
1.1805 1.1805 1.1856 1.1856 6.7074 6.7074 6.7080 6.7080
8.7060 8.7060 8.7076 8.7076 9.5043 9.5043 9.5049 9.5049
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 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 0.2464-0.1055 ( 5812 PWs) bands (ev):
-19.6017 -19.6017 -19.6017 -19.6017 -18.6807 -18.6807 -18.6807 -18.6807
-16.9510 -16.9510 -16.9510 -16.9510 -12.0058 -12.0058 -12.0057 -12.0057
-8.4324 -8.4324 -8.4304 -8.4304 -8.1131 -8.1131 -8.1109 -8.1109
-6.0096 -6.0096 -6.0091 -6.0091 -5.2693 -5.2693 -5.2681 -5.2681
-4.5082 -4.5082 -4.5070 -4.5070 -3.7788 -3.7788 -3.7778 -3.7778
-3.0337 -3.0337 -3.0312 -3.0312 -2.4900 -2.4900 -2.4885 -2.4885
0.3329 0.3329 0.3350 0.3350 0.8511 0.8511 0.8546 0.8546
1.1541 1.1541 1.1592 1.1592 6.5392 6.5392 6.5398 6.5398
8.2517 8.2517 8.2529 8.2529 9.8334 9.8334 9.8342 9.8342
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 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 0.2464 0.1480 ( 5818 PWs) bands (ev):
-19.5692 -19.5692 -19.5692 -19.5692 -18.7171 -18.7171 -18.7171 -18.7171
-16.9672 -16.9672 -16.9672 -16.9672 -11.9862 -11.9862 -11.9861 -11.9861
-8.3060 -8.3060 -8.3025 -8.3025 -8.1066 -8.1066 -8.1027 -8.1027
-6.1549 -6.1549 -6.1530 -6.1530 -5.3096 -5.3096 -5.3071 -5.3071
-4.4914 -4.4914 -4.4906 -4.4906 -3.7927 -3.7927 -3.7899 -3.7899
-3.0097 -3.0097 -3.0072 -3.0072 -2.4806 -2.4806 -2.4786 -2.4786
0.3499 0.3499 0.3519 0.3519 0.7482 0.7482 0.7578 0.7578
1.1912 1.1912 1.2017 1.2017 6.5750 6.5750 6.5762 6.5762
8.2418 8.2418 8.2428 8.2428 9.9982 9.9982 9.9993 9.9993
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 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 0.2464 0.4015 ( 5798 PWs) bands (ev):
-19.4757 -19.4757 -19.4756 -19.4756 -18.8299 -18.8299 -18.8298 -18.8298
-16.9819 -16.9819 -16.9819 -16.9819 -11.9719 -11.9719 -11.9719 -11.9719
-8.1996 -8.1996 -8.1971 -8.1971 -7.9335 -7.9335 -7.9308 -7.9308
-6.3495 -6.3495 -6.3482 -6.3482 -5.3023 -5.3023 -5.3004 -5.3004
-4.4760 -4.4760 -4.4748 -4.4748 -3.8698 -3.8698 -3.8669 -3.8669
-3.0508 -3.0508 -3.0500 -3.0500 -2.5118 -2.5118 -2.5111 -2.5111
0.3354 0.3354 0.3380 0.3380 0.7422 0.7422 0.7494 0.7494
1.1188 1.1188 1.1270 1.1270 6.7170 6.7170 6.7176 6.7176
8.5033 8.5033 8.5042 8.5042 9.7594 9.7594 9.7604 9.7604
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 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 0.2464-0.6126 ( 5824 PWs) bands (ev):
-19.4527 -19.4527 -19.4527 -19.4527 -18.8604 -18.8604 -18.8603 -18.8603
-16.9757 -16.9757 -16.9757 -16.9757 -11.9813 -11.9813 -11.9811 -11.9811
-8.2121 -8.2121 -8.2094 -8.2094 -7.9217 -7.9217 -7.9189 -7.9189
-6.2914 -6.2914 -6.2902 -6.2902 -5.2506 -5.2506 -5.2501 -5.2501
-4.4751 -4.4751 -4.4737 -4.4737 -3.8934 -3.8934 -3.8925 -3.8925
-3.1349 -3.1349 -3.1324 -3.1324 -2.5291 -2.5291 -2.5283 -2.5283
0.3062 0.3062 0.3091 0.3091 0.7640 0.7640 0.7679 0.7679
1.1195 1.1195 1.1238 1.1238 6.7558 6.7558 6.7563 6.7563
8.7253 8.7253 8.7267 8.7267 9.5286 9.5286 9.5291 9.5291
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 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 0.2464-0.3590 ( 5820 PWs) bands (ev):
-19.5420 -19.5420 -19.5420 -19.5420 -18.7567 -18.7567 -18.7567 -18.7567
-16.9569 -16.9569 -16.9569 -16.9569 -12.0015 -12.0015 -12.0013 -12.0013
-8.3472 -8.3472 -8.3442 -8.3442 -8.0548 -8.0548 -8.0518 -8.0518
-6.0803 -6.0803 -6.0785 -6.0785 -5.2044 -5.2044 -5.2032 -5.2032
-4.4751 -4.4751 -4.4735 -4.4735 -3.8831 -3.8831 -3.8817 -3.8817
-3.1183 -3.1183 -3.1146 -3.1146 -2.5136 -2.5136 -2.5130 -2.5130
0.3042 0.3042 0.3072 0.3072 0.7900 0.7900 0.7966 0.7966
1.1810 1.1810 1.1872 1.1872 6.6547 6.6547 6.6556 6.6556
8.4995 8.4995 8.5010 8.5010 9.6381 9.6381 9.6394 9.6394
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 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 0.4927-0.2111 ( 5818 PWs) bands (ev):
-19.5343 -19.5343 -19.5343 -19.5343 -18.7609 -18.7609 -18.7609 -18.7609
-16.9550 -16.9550 -16.9550 -16.9550 -12.0252 -12.0252 -12.0252 -12.0252
-8.4542 -8.4542 -8.4519 -8.4519 -8.0945 -8.0945 -8.0919 -8.0919
-5.9511 -5.9511 -5.9508 -5.9508 -5.0251 -5.0251 -5.0244 -5.0244
-4.3795 -4.3795 -4.3782 -4.3782 -3.9238 -3.9238 -3.9233 -3.9233
-3.1868 -3.1868 -3.1849 -3.1849 -2.5306 -2.5306 -2.5299 -2.5299
0.2844 0.2844 0.2859 0.2859 0.7512 0.7512 0.7532 0.7532
1.1480 1.1480 1.1510 1.1510 6.6304 6.6304 6.6308 6.6308
8.5628 8.5628 8.5643 8.5643 9.1786 9.1786 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 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 0.4927 0.0424 ( 5810 PWs) bands (ev):
-19.5021 -19.5021 -19.5021 -19.5021 -18.7941 -18.7941 -18.7941 -18.7941
-16.9734 -16.9734 -16.9734 -16.9734 -12.0030 -12.0030 -12.0029 -12.0029
-8.3321 -8.3321 -8.3284 -8.3284 -8.0930 -8.0930 -8.0889 -8.0889
-6.0632 -6.0632 -6.0614 -6.0614 -5.1431 -5.1431 -5.1409 -5.1409
-4.4198 -4.4198 -4.4185 -4.4185 -3.8705 -3.8705 -3.8684 -3.8684
-3.1203 -3.1203 -3.1175 -3.1175 -2.5185 -2.5185 -2.5164 -2.5164
0.3051 0.3051 0.3064 0.3064 0.6675 0.6675 0.6745 0.6745
1.1771 1.1771 1.1853 1.1853 6.6616 6.6616 6.6630 6.6630
8.4350 8.4350 8.4360 8.4360 9.4704 9.4704 9.4714 9.4714
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 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 0.4927 0.2960 ( 5788 PWs) bands (ev):
-19.4159 -19.4159 -19.4159 -19.4159 -18.8899 -18.8899 -18.8898 -18.8898
-16.9962 -16.9962 -16.9962 -16.9962 -11.9776 -11.9776 -11.9775 -11.9775
-8.1997 -8.1997 -8.1973 -8.1973 -7.9598 -7.9598 -7.9570 -7.9570
-6.2757 -6.2757 -6.2743 -6.2743 -5.2619 -5.2619 -5.2602 -5.2602
-4.4451 -4.4451 -4.4439 -4.4439 -3.8383 -3.8383 -3.8360 -3.8360
-3.0794 -3.0794 -3.0780 -3.0780 -2.5250 -2.5250 -2.5239 -2.5239
0.3240 0.3240 0.3265 0.3265 0.6514 0.6514 0.6572 0.6572
1.0992 1.0992 1.1053 1.1053 6.7769 6.7769 6.7777 6.7777
8.5693 8.5693 8.5700 8.5700 9.4019 9.4019 9.4030 9.4030
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 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 0.4927-0.7181 ( 5814 PWs) bands (ev):
-19.3984 -19.3984 -19.3984 -19.3984 -18.9118 -18.9118 -18.9118 -18.9118
-16.9929 -16.9929 -16.9928 -16.9928 -11.9825 -11.9825 -11.9824 -11.9824
-8.2045 -8.2045 -8.2019 -8.2019 -7.9534 -7.9534 -7.9506 -7.9506
-6.2461 -6.2461 -6.2449 -6.2449 -5.2360 -5.2360 -5.2352 -5.2352
-4.4594 -4.4594 -4.4579 -4.4579 -3.8164 -3.8164 -3.8150 -3.8150
-3.1279 -3.1279 -3.1261 -3.1261 -2.5453 -2.5453 -2.5444 -2.5444
0.2977 0.2977 0.3010 0.3010 0.6809 0.6809 0.6846 0.6846
1.0829 1.0829 1.0865 1.0865 6.7958 6.7958 6.7965 6.7965
8.7558 8.7558 8.7566 8.7566 9.1718 9.1718 9.1728 9.1728
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 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 0.4927-0.4646 ( 5822 PWs) bands (ev):
-19.4819 -19.4819 -19.4819 -19.4819 -18.8215 -18.8215 -18.8215 -18.8215
-16.9679 -16.9679 -16.9679 -16.9679 -12.0111 -12.0111 -12.0110 -12.0110
-8.3488 -8.3488 -8.3455 -8.3455 -8.0670 -8.0670 -8.0636 -8.0636
-6.0306 -6.0306 -6.0290 -6.0290 -5.0819 -5.0819 -5.0809 -5.0809
-4.4185 -4.4185 -4.4170 -4.4170 -3.8677 -3.8677 -3.8669 -3.8669
-3.2094 -3.2094 -3.2065 -3.2065 -2.5439 -2.5439 -2.5427 -2.5427
0.2697 0.2697 0.2729 0.2729 0.7054 0.7054 0.7111 0.7111
1.1521 1.1521 1.1578 1.1578 6.7036 6.7036 6.7046 6.7046
8.7215 8.7215 8.7224 8.7224 9.0895 9.0895 9.0904 9.0904
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 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 2.7209 ev
! total energy = -231.83198741 Ry
Harris-Foulkes estimate = -231.83198741 Ry
estimated scf accuracy < 3.7E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -146.80182115 Ry
hartree contribution = 97.72492028 Ry
xc contribution = -68.32176102 Ry
ewald contribution = -114.43332551 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 13 iterations
Writing output data file H5C2NO2.save
init_run : 9.30s CPU 5.02s WALL ( 1 calls)
electrons : 266.21s CPU 141.10s WALL ( 1 calls)
Called by init_run:
wfcinit : 8.18s CPU 4.28s WALL ( 1 calls)
potinit : 0.32s CPU 0.22s WALL ( 1 calls)
Called by electrons:
c_bands : 232.90s CPU 123.52s WALL ( 13 calls)
sum_band : 32.25s CPU 17.00s WALL ( 13 calls)
v_of_rho : 0.18s CPU 0.10s WALL ( 14 calls)
v_h : 0.01s CPU 0.01s WALL ( 14 calls)
v_xc : 0.17s CPU 0.09s WALL ( 14 calls)
newd : 0.60s CPU 0.32s WALL ( 14 calls)
mix_rho : 0.14s CPU 0.07s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.73s CPU 0.35s WALL ( 1053 calls)
cegterg : 229.42s CPU 121.70s WALL ( 507 calls)
Called by sum_band:
sum_band:bec : 1.66s CPU 0.82s WALL ( 507 calls)
addusdens : 0.45s CPU 0.29s WALL ( 13 calls)
Called by *egterg:
h_psi : 149.18s CPU 78.72s WALL ( 2109 calls)
s_psi : 7.28s CPU 3.77s WALL ( 2109 calls)
g_psi : 0.22s CPU 0.13s WALL ( 1563 calls)
cdiaghg : 54.72s CPU 29.71s WALL ( 2070 calls)
cegterg:over : 9.60s CPU 4.99s WALL ( 1563 calls)
cegterg:upda : 6.88s CPU 3.56s WALL ( 1563 calls)
cegterg:last : 2.08s CPU 1.21s WALL ( 507 calls)
cdiaghg:chol : 3.12s CPU 1.68s WALL ( 2070 calls)
cdiaghg:inve : 1.98s CPU 1.09s WALL ( 2070 calls)
cdiaghg:para : 3.39s CPU 1.93s WALL ( 4140 calls)
Called by h_psi:
h_psi:vloc : 131.58s CPU 69.55s WALL ( 2109 calls)
h_psi:vnl : 17.10s CPU 8.88s WALL ( 2109 calls)
add_vuspsi : 8.28s CPU 4.25s WALL ( 2109 calls)
General routines
calbec : 11.82s CPU 6.21s WALL ( 2616 calls)
fft : 0.35s CPU 0.21s WALL ( 418 calls)
ffts : 0.10s CPU 0.05s WALL ( 108 calls)
fftw : 147.10s CPU 77.68s WALL ( 477120 calls)
interpolate : 0.18s CPU 0.10s WALL ( 108 calls)
Parallel routines
fft_scatter : 67.31s CPU 35.35s WALL ( 477646 calls)
PWSCF : 4m39.82s CPU 2m31.64s WALL
This run was terminated on: 4: 7:59 11Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=