Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:50
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 58 33 9 3152 1387 209
Max 62 34 10 3156 1404 216
Sum 2095 1209 341 113579 50183 7641
bravais-lattice index = 14
lattice parameter (alat) = 8.4478 a.u.
unit-cell volume = 1152.3546 (a.u.)^3
number of atoms/cell = 12
number of atomic types = 2
number of electrons = 72.00
number of Kohn-Sham states= 86
kinetic-energy cutoff = 47.0000 Ry
charge density cutoff = 324.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Non magnetic calculation with spin-orbit
celldm(1)= 8.447831 celldm(2)= 1.134619 celldm(3)= 1.684614
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 1.134619 0.000000 )
a(3) = ( 0.000000 0.000000 1.684614 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.881353 -0.000000 )
b(3) = ( 0.000000 0.000000 0.593608 )
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 Se read from file:
/users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: 38611c150961c07dbd63be353364166d
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 1211 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)
Se 6.00 78.96000 Se( 1.00)
2 Sym. Ops. (no inversion) found
(note: 2 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
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 inv. 180 deg rotation - cart. axis [0,1,0]
cryst. s( 2) = ( 1 0 0 )
( 0 -1 0 )
( 0 0 1 )
cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 )
( 0.0000000 -1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
double point group C_s (m)
there are 4 classes and 2 irreducible representations
the character table:
E -E s -s
G_3 1.00 -1.00 0.00 0.00
G_4 1.00 -1.00 0.00 0.00
imaginary part
E -E s -s
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
s 2
inv. 180 deg rotation - cart. axis [0,1,0]
-s -2
inv. 180 deg rotation - cart. axis [0,1,0] E
Cartesian axes
number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667
k( 2) = ( 0.0000000 0.0000000 0.1978692), wk = 0.0333333
k( 3) = ( 0.0000000 0.2203383 -0.0000000), wk = 0.0333333
k( 4) = ( 0.0000000 0.2203383 0.1978692), wk = 0.0666667
k( 5) = ( 0.0000000 -0.4406766 0.0000000), wk = 0.0166667
k( 6) = ( 0.0000000 -0.4406766 0.1978692), wk = 0.0333333
k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333
k( 8) = ( 0.2000000 -0.0000000 0.1978692), wk = 0.0333333
k( 9) = ( 0.2000000 0.2203383 -0.0000000), wk = 0.0666667
k( 10) = ( 0.2000000 0.2203383 0.1978692), wk = 0.0666667
k( 11) = ( 0.2000000 -0.4406766 0.0000000), wk = 0.0333333
k( 12) = ( 0.2000000 -0.4406766 0.1978692), wk = 0.0333333
k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333
k( 14) = ( 0.4000000 -0.0000000 0.1978692), wk = 0.0333333
k( 15) = ( 0.4000000 0.2203383 -0.0000000), wk = 0.0666667
k( 16) = ( 0.4000000 0.2203383 0.1978692), wk = 0.0666667
k( 17) = ( 0.4000000 -0.4406766 0.0000000), wk = 0.0333333
k( 18) = ( 0.4000000 -0.4406766 0.1978692), wk = 0.0333333
k( 19) = ( 0.2000000 -0.0000000 -0.1978692), wk = 0.0333333
k( 20) = ( 0.2000000 -0.2203383 -0.1978692), wk = 0.0666667
k( 21) = ( 0.2000000 0.4406766 -0.1978692), wk = 0.0333333
k( 22) = ( 0.4000000 -0.0000000 -0.1978692), wk = 0.0333333
k( 23) = ( 0.4000000 -0.2203383 -0.1978692), wk = 0.0666667
k( 24) = ( 0.4000000 0.4406766 -0.1978692), wk = 0.0333333
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667
k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333
k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667
k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667
k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333
k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333
k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0333333
k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667
k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667
k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333
k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0333333
k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333
k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0333333
k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667
k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667
k( 17) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333
k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0333333
k( 19) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0333333
k( 20) = ( 0.2000000 -0.2500000 -0.3333333), wk = 0.0666667
k( 21) = ( 0.2000000 0.5000000 -0.3333333), wk = 0.0333333
k( 22) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0333333
k( 23) = ( 0.4000000 -0.2500000 -0.3333333), wk = 0.0666667
k( 24) = ( 0.4000000 0.5000000 -0.3333333), wk = 0.0333333
Dense grid: 113579 G-vectors FFT dimensions: ( 50, 60, 81)
Smooth grid: 50183 G-vectors FFT dimensions: ( 40, 45, 64)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.49 Mb ( 370, 86)
NL pseudopotentials 0.47 Mb ( 185, 168)
Each V/rho on FFT grid 0.14 Mb ( 9000)
Each G-vector array 0.02 Mb ( 3156)
G-vector shells 0.01 Mb ( 1591)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 1.94 Mb ( 370, 344)
Each subspace H/S matrix 0.11 Mb ( 86, 86)
Each <psi_i|beta_j> matrix 0.44 Mb ( 168, 2, 86)
Arrays for rho mixing 1.10 Mb ( 9000, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 71.99969, renormalised to 72.00000
Starting wfc are 96 randomized atomic wfcs
total cpu time spent up to now is 3.4 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 = 3.0
total cpu time spent up to now is 10.4 secs
total energy = -339.60377431 Ry
Harris-Foulkes estimate = -342.79110526 Ry
estimated scf accuracy < 4.14530644 Ry
iteration # 2 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.76E-03, avg # of iterations = 4.0
total cpu time spent up to now is 20.4 secs
total energy = -340.11619627 Ry
Harris-Foulkes estimate = -343.94546655 Ry
estimated scf accuracy < 9.04529811 Ry
iteration # 3 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.76E-03, avg # of iterations = 5.5
total cpu time spent up to now is 28.0 secs
total energy = -341.54105828 Ry
Harris-Foulkes estimate = -341.66053308 Ry
estimated scf accuracy < 0.34650949 Ry
iteration # 4 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.81E-04, avg # of iterations = 4.0
total cpu time spent up to now is 37.3 secs
total energy = -341.86814058 Ry
Harris-Foulkes estimate = -341.89098226 Ry
estimated scf accuracy < 0.05846267 Ry
iteration # 5 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.12E-05, avg # of iterations = 2.5
total cpu time spent up to now is 43.4 secs
total energy = -341.87365437 Ry
Harris-Foulkes estimate = -341.87594291 Ry
estimated scf accuracy < 0.00485701 Ry
iteration # 6 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.75E-06, avg # of iterations = 4.7
total cpu time spent up to now is 53.9 secs
total energy = -341.87853285 Ry
Harris-Foulkes estimate = -341.87945255 Ry
estimated scf accuracy < 0.00342985 Ry
iteration # 7 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.76E-06, avg # of iterations = 2.2
total cpu time spent up to now is 59.3 secs
total energy = -341.87830119 Ry
Harris-Foulkes estimate = -341.87876822 Ry
estimated scf accuracy < 0.00132117 Ry
iteration # 8 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.83E-06, avg # of iterations = 3.6
total cpu time spent up to now is 66.9 secs
total energy = -341.87861292 Ry
Harris-Foulkes estimate = -341.87866177 Ry
estimated scf accuracy < 0.00014696 Ry
iteration # 9 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.04E-07, avg # of iterations = 3.0
total cpu time spent up to now is 73.0 secs
total energy = -341.87862517 Ry
Harris-Foulkes estimate = -341.87863624 Ry
estimated scf accuracy < 0.00002560 Ry
iteration # 10 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.56E-08, avg # of iterations = 4.0
total cpu time spent up to now is 81.4 secs
total energy = -341.87863654 Ry
Harris-Foulkes estimate = -341.87863853 Ry
estimated scf accuracy < 0.00000542 Ry
iteration # 11 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.52E-09, avg # of iterations = 3.1
total cpu time spent up to now is 87.5 secs
total energy = -341.87863726 Ry
Harris-Foulkes estimate = -341.87863760 Ry
estimated scf accuracy < 0.00000134 Ry
iteration # 12 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-09, avg # of iterations = 3.7
total cpu time spent up to now is 95.5 secs
total energy = -341.87863752 Ry
Harris-Foulkes estimate = -341.87863788 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 13 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.86E-09, avg # of iterations = 1.0
total cpu time spent up to now is 100.5 secs
total energy = -341.87863742 Ry
Harris-Foulkes estimate = -341.87863759 Ry
estimated scf accuracy < 0.00000051 Ry
iteration # 14 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.12E-10, avg # of iterations = 2.9
total cpu time spent up to now is 107.3 secs
total energy = -341.87863756 Ry
Harris-Foulkes estimate = -341.87863758 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 15 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.00E-11, avg # of iterations = 2.0
total cpu time spent up to now is 112.9 secs
total energy = -341.87863756 Ry
Harris-Foulkes estimate = -341.87863757 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 16 ecut= 47.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.13E-11, avg # of iterations = 3.2
total cpu time spent up to now is 120.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 6269 PWs) bands (ev):
-17.4610 -17.4610 -17.2250 -17.2250 -14.9774 -14.9774 -14.8227 -14.8227
-14.4187 -14.4187 -14.3789 -14.3789 -13.6272 -13.6272 -13.5692 -13.5692
-8.7176 -8.7176 -8.6967 -8.6967 -5.6974 -5.6974 -4.6504 -4.6504
-2.7450 -2.7450 -2.5277 -2.5277 -2.4503 -2.4503 -2.3984 -2.3984
-1.5538 -1.5538 -1.1459 -1.1459 -0.4128 -0.4128 -0.0984 -0.0984
-0.0757 -0.0757 0.2158 0.2158 1.2174 1.2174 1.4491 1.4491
1.7415 1.7415 1.9577 1.9577 2.0463 2.0463 2.2871 2.2871
2.6374 2.6374 2.8493 2.8493 2.9123 2.9123 3.1951 3.1951
3.2579 3.2579 3.3493 3.3493 3.4697 3.4697 3.7104 3.7104
7.6278 7.6278 7.6774 7.6774 8.4784 8.4784 8.7089 8.7089
9.0981 9.0981 9.2289 9.2289 9.4635 9.4635
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
0.0000 0.0000 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 0.1979 ( 6281 PWs) bands (ev):
-17.4064 -17.4064 -17.2889 -17.2889 -14.9304 -14.9304 -14.8535 -14.8535
-14.4088 -14.4088 -14.3889 -14.3889 -13.6164 -13.6164 -13.5873 -13.5873
-8.7137 -8.7137 -8.7032 -8.7032 -5.4790 -5.4790 -4.9683 -4.9683
-2.6736 -2.6736 -2.5366 -2.5366 -2.4155 -2.4155 -2.3964 -2.3964
-1.4693 -1.4693 -1.2619 -1.2619 -0.2711 -0.2711 -0.0950 -0.0950
-0.0752 -0.0752 0.0545 0.0545 1.3502 1.3502 1.4330 1.4330
1.8178 1.8178 1.9283 1.9283 2.0568 2.0568 2.1356 2.1356
2.6752 2.6752 2.8094 2.8094 2.9839 2.9839 3.2167 3.2167
3.2718 3.2718 3.4037 3.4037 3.4391 3.4391 3.6168 3.6168
7.5953 7.5953 7.6267 7.6267 8.4652 8.4652 8.5568 8.5568
9.3338 9.3338 9.4114 9.4114 9.5032 9.5032
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
0.0000 0.0000 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 0.2203-0.0000 ( 6273 PWs) bands (ev):
-17.2467 -17.2415 -17.0177 -17.0124 -15.6344 -15.6206 -15.5737 -15.5600
-14.1168 -14.1039 -13.9124 -13.9002 -13.6238 -13.6188 -13.5675 -13.5642
-8.2018 -8.2012 -8.1570 -8.1551 -6.0873 -6.0735 -5.3540 -5.3374
-2.9827 -2.9706 -2.5924 -2.4997 -2.2670 -2.2494 -2.1688 -2.1589
-1.5681 -1.5658 -1.3619 -1.3343 -1.2085 -1.1434 -0.0486 0.0039
0.8257 0.8465 0.8623 0.8966 1.0269 1.1115 1.3888 1.4114
1.5349 1.5400 1.6961 1.7156 2.1554 2.1683 2.2038 2.2205
2.3442 2.3573 2.4575 2.4805 2.9009 2.9061 3.2341 3.2342
3.2506 3.2549 3.4357 3.4417 3.6204 3.6374 3.8572 3.8644
7.8723 8.0493 8.1776 8.2988 8.3959 8.4759 8.5537 8.5885
8.8569 8.9635 8.9879 9.0168 9.3249 9.3697
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
0.0000 0.0000 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 0.2203 0.1979 ( 6278 PWs) bands (ev):
-17.1936 -17.1884 -17.0795 -17.0742 -15.6178 -15.6042 -15.5866 -15.5730
-14.0599 -14.0470 -13.9570 -13.9444 -13.6135 -13.6087 -13.5857 -13.5817
-8.1911 -8.1911 -8.1688 -8.1675 -5.9193 -5.9054 -5.5547 -5.5396
-2.9079 -2.8896 -2.6944 -2.6438 -2.2331 -2.2320 -2.1711 -2.1614
-1.5679 -1.5649 -1.4948 -1.4783 -0.8046 -0.7500 -0.3038 -0.2527
0.8379 0.8449 0.8897 0.9123 1.0749 1.1265 1.1915 1.1958
1.6745 1.6768 1.8723 1.8726 2.0602 2.0609 2.2393 2.2531
2.3763 2.3889 2.4533 2.4711 2.9279 2.9315 3.1046 3.1058
3.4006 3.4032 3.4778 3.4841 3.5949 3.6091 3.7387 3.7436
7.9183 8.0540 8.1140 8.2376 8.4281 8.4342 8.5028 8.5391
8.8655 8.9399 8.9617 8.9802 9.6380 9.6466
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
0.0000 0.0000 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 = 0.0000-0.4407 0.0000 ( 6256 PWs) bands (ev):
-16.7700 -16.7700 -16.5220 -16.5220 -16.3950 -16.3950 -16.2930 -16.2930
-13.9805 -13.9805 -13.6658 -13.6658 -13.6167 -13.6167 -13.5853 -13.5853
-7.1905 -7.1905 -6.9576 -6.9576 -6.9152 -6.9152 -6.7247 -6.7247
-2.9911 -2.9911 -2.3723 -2.3723 -2.3473 -2.3473 -2.2163 -2.2163
-1.5202 -1.5202 -1.4410 -1.4410 -1.3803 -1.3803 0.0385 0.0385
0.8536 0.8536 1.1285 1.1285 1.1960 1.1960 1.2818 1.2818
1.5342 1.5342 1.8994 1.8994 2.0324 2.0324 2.0492 2.0492
2.4453 2.4453 2.4869 2.4869 2.5073 2.5073 3.1155 3.1155
3.3898 3.3898 3.5394 3.5394 3.7889 3.7889 4.0305 4.0305
7.8996 7.8996 8.1508 8.1508 8.2343 8.2343 8.3801 8.3801
9.1236 9.1236 9.4308 9.4308 9.7492 9.7492
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
0.0000 0.0000 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 = 0.0000-0.4407 0.1979 ( 6268 PWs) bands (ev):
-16.7129 -16.7129 -16.5894 -16.5894 -16.3701 -16.3701 -16.3191 -16.3191
-13.8964 -13.8964 -13.7395 -13.7395 -13.6083 -13.6083 -13.5926 -13.5926
-7.1235 -7.1235 -6.9860 -6.9860 -6.8962 -6.8962 -6.7794 -6.7794
-2.8966 -2.8966 -2.5856 -2.5856 -2.3421 -2.3421 -2.3270 -2.3270
-1.4969 -1.4969 -1.4554 -1.4554 -0.9316 -0.9316 -0.2941 -0.2941
0.9182 0.9182 1.1092 1.1092 1.2040 1.2040 1.3195 1.3195
1.5604 1.5604 1.8718 1.8718 1.9279 1.9279 1.9823 1.9823
2.5301 2.5301 2.5317 2.5317 2.6837 2.6837 2.9987 2.9987
3.5472 3.5472 3.6091 3.6091 3.7331 3.7331 3.8677 3.8677
7.9574 7.9574 8.1475 8.1475 8.1924 8.1924 8.2500 8.2500
9.2664 9.2664 9.5415 9.5415 9.5989 9.5989
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0000-0.0000 ( 6267 PWs) bands (ev):
-17.4060 -17.4048 -17.1809 -17.1800 -15.0289 -15.0264 -14.8537 -14.8518
-14.4118 -14.4118 -14.3742 -14.3742 -13.6585 -13.6569 -13.6094 -13.6087
-8.7444 -8.7397 -8.7064 -8.7046 -5.8906 -5.8843 -4.9910 -4.9779
-2.8567 -2.8562 -2.5537 -2.5495 -2.3998 -2.3911 -2.1574 -2.1321
-1.2304 -1.2186 -0.8409 -0.8395 -0.2282 -0.2276 -0.1369 -0.1163
0.1002 0.1176 0.2239 0.2274 0.9940 1.0339 1.7928 1.7948
1.8352 1.8754 1.8970 1.9346 2.1301 2.1301 2.2064 2.2250
2.4388 2.4444 2.4753 2.4768 2.8959 2.8961 3.2226 3.2282
3.3102 3.3137 3.4856 3.4866 3.5461 3.5585 3.7748 3.7809
7.5700 7.6072 7.9546 7.9619 8.1802 8.2093 8.6900 8.7121
8.8313 8.9150 9.1646 9.1716 9.6316 9.6854
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0000 0.1979 ( 6271 PWs) bands (ev):
-17.3539 -17.3527 -17.2417 -17.2407 -14.9790 -14.9766 -14.8917 -14.8896
-14.4025 -14.4024 -14.3837 -14.3836 -13.6479 -13.6465 -13.6231 -13.6221
-8.7377 -8.7337 -8.7189 -8.7163 -5.6916 -5.6842 -5.2478 -5.2373
-2.7856 -2.7851 -2.6328 -2.6316 -2.2900 -2.2808 -2.1539 -2.1336
-1.1890 -1.1823 -0.9856 -0.9832 -0.1426 -0.1401 -0.0712 -0.0386
0.0227 0.0598 0.1039 0.1191 1.2272 1.2642 1.6043 1.6157
1.8738 1.8743 1.9718 1.9872 2.0265 2.0311 2.0450 2.0468
2.5828 2.5834 2.7911 2.7927 2.8244 2.8263 3.1889 3.1947
3.3485 3.3511 3.4349 3.4364 3.5578 3.5690 3.6460 3.6551
7.6310 7.6604 7.8392 7.8498 8.2315 8.2519 8.4479 8.4580
9.1381 9.2319 9.4433 9.4563 9.6348 9.6536
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2203-0.0000 ( 6275 PWs) bands (ev):
-17.1957 -17.1904 -16.9765 -16.9711 -15.6102 -15.5968 -15.5615 -15.5481
-14.1536 -14.1411 -13.9672 -13.9561 -13.6721 -13.6668 -13.6203 -13.6175
-8.2024 -8.1980 -8.1949 -8.1933 -6.2232 -6.2094 -5.5748 -5.5574
-2.9027 -2.8738 -2.7196 -2.6282 -2.2172 -2.1976 -2.1620 -2.1496
-1.3220 -1.2642 -0.9864 -0.9490 -0.9126 -0.8792 -0.0902 -0.0445
0.7465 0.8000 0.9319 0.9511 0.9998 1.0455 1.1993 1.2229
1.6582 1.6745 1.8457 1.8589 1.9883 1.9927 2.2812 2.2890
2.3890 2.4147 2.5862 2.5897 2.8891 2.8953 3.1782 3.1853
3.2938 3.2968 3.4569 3.4669 3.5186 3.5268 3.8707 3.8744
7.8825 7.9847 8.2218 8.2637 8.3376 8.4111 8.5660 8.6179
8.7978 8.8455 9.1744 9.2523 9.3497 9.4146
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.2203 0.1979 ( 6269 PWs) bands (ev):
-17.1447 -17.1394 -17.0354 -17.0300 -15.5968 -15.5837 -15.5715 -15.5583
-14.1011 -14.0886 -14.0074 -13.9955 -13.6633 -13.6583 -13.6378 -13.6341
-8.2021 -8.1993 -8.1971 -8.1959 -6.0700 -6.0558 -5.7469 -5.7311
-2.8397 -2.8038 -2.7060 -2.6266 -2.3123 -2.2699 -2.2203 -2.1889
-1.2081 -1.1742 -1.0806 -1.0229 -0.7091 -0.6588 -0.3237 -0.2788
0.8267 0.8803 0.9412 0.9920 1.0453 1.0608 1.2322 1.2477
1.4771 1.4875 1.6835 1.6911 2.1940 2.2113 2.3013 2.3178
2.4522 2.4605 2.6133 2.6224 2.9743 2.9777 3.1586 3.1612
3.2807 3.2835 3.4407 3.4542 3.5718 3.5770 3.7462 3.7508
7.8972 7.9717 8.0466 8.1068 8.4317 8.5020 8.5519 8.6078
8.9348 8.9871 9.1431 9.1769 9.5060 9.5802
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4407 0.0000 ( 6284 PWs) bands (ev):
-16.7449 -16.7445 -16.5014 -16.5010 -16.3296 -16.3283 -16.2431 -16.2422
-14.0138 -14.0127 -13.7074 -13.7046 -13.6959 -13.6949 -13.6843 -13.6827
-7.2534 -7.2521 -7.0088 -7.0077 -6.9898 -6.9883 -6.7814 -6.7811
-2.8978 -2.8830 -2.6605 -2.6331 -2.3246 -2.2768 -2.1538 -2.1388
-1.4064 -1.4007 -1.0340 -0.9712 -0.9636 -0.9014 -0.0423 -0.0387
0.6491 0.6555 0.6743 0.6992 1.3678 1.3763 1.3946 1.3977
1.7505 1.7787 1.8097 1.8209 1.8381 1.8615 2.0162 2.0266
2.5634 2.5648 2.6597 2.6605 2.8374 2.8439 3.2002 3.2051
3.2544 3.2677 3.3879 3.3890 3.6754 3.6759 3.9566 3.9635
7.7749 7.8027 8.0609 8.0734 8.3270 8.3710 8.4390 8.4644
9.2147 9.2297 9.3178 9.3226 9.8137 9.8470
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.4407 0.1979 ( 6254 PWs) bands (ev):
-16.6889 -16.6885 -16.5676 -16.5672 -16.3084 -16.3071 -16.2651 -16.2641
-13.9292 -13.9282 -13.7707 -13.7700 -13.7010 -13.6988 -13.6900 -13.6882
-7.1933 -7.1922 -7.0711 -7.0701 -6.9337 -6.9324 -6.8292 -6.8285
-2.8021 -2.7900 -2.5862 -2.5615 -2.4770 -2.4571 -2.3794 -2.3611
-1.0135 -1.0025 -0.9926 -0.9687 -0.9509 -0.9114 -0.3874 -0.3831
0.7882 0.8166 0.8964 0.8982 1.1178 1.1295 1.2588 1.2623
1.7597 1.7741 1.8311 1.8376 1.8738 1.8820 1.9569 1.9607
2.7318 2.7333 2.7747 2.7749 2.8464 2.8490 3.0735 3.0751
3.4215 3.4312 3.4888 3.4919 3.6262 3.6273 3.7801 3.7867
7.8795 7.9070 8.1178 8.1378 8.1804 8.2063 8.2993 8.3149
9.3649 9.3877 9.5437 9.5445 9.6744 9.6962
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
0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 6304 PWs) bands (ev):
-17.3069 -17.3060 -17.1046 -17.1040 -15.1266 -15.1249 -14.9128 -14.9115
-14.4005 -14.4005 -14.3667 -14.3667 -13.6998 -13.6988 -13.6631 -13.6625
-8.8081 -8.8060 -8.7023 -8.7004 -6.1312 -6.1277 -5.3771 -5.3712
-3.0306 -3.0305 -2.7151 -2.7146 -2.4029 -2.3986 -1.7915 -1.7747
-0.7133 -0.7003 -0.4449 -0.4394 0.0132 0.0153 0.1741 0.1874
0.2831 0.2856 0.5647 0.5683 0.8354 0.8382 1.5643 1.5660
1.8418 1.8669 1.9441 1.9443 2.1885 2.1888 2.2370 2.2404
2.3896 2.3903 2.5677 2.5851 2.7881 2.7882 3.1640 3.1667
3.4499 3.4518 3.5024 3.5052 3.5758 3.5759 3.7581 3.7613
7.7690 7.8326 7.8739 7.9203 8.0347 8.0788 8.4683 8.4982
8.5080 8.5352 8.9148 8.9253 9.3094 9.3144
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
0.0000 0.0000 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 = 0.4000-0.0000 0.1979 ( 6284 PWs) bands (ev):
-17.2597 -17.2589 -17.1589 -17.1582 -15.0710 -15.0694 -14.9645 -14.9630
-14.3921 -14.3921 -14.3752 -14.3751 -13.6886 -13.6877 -13.6700 -13.6693
-8.7866 -8.7845 -8.7341 -8.7321 -5.9558 -5.9519 -5.5822 -5.5772
-2.9594 -2.9593 -2.8020 -2.8019 -2.1828 -2.1775 -1.8573 -1.8444
-0.8052 -0.7916 -0.6888 -0.6868 0.0818 0.0824 0.1654 0.1701
0.3880 0.3968 0.5315 0.5420 1.0135 1.0213 1.3749 1.3776
1.9784 1.9793 2.0137 2.0216 2.0986 2.0989 2.1604 2.1668
2.4932 2.4933 2.6846 2.6857 2.7331 2.7359 3.1347 3.1395
3.5233 3.5248 3.5292 3.5307 3.5627 3.5633 3.6190 3.6258
7.8362 7.8898 7.9338 7.9432 8.0376 8.0514 8.2321 8.2476
8.7278 8.7378 8.8659 8.8683 9.4432 9.4649
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
0.0000 0.0000 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 = 0.4000 0.2203-0.0000 ( 6287 PWs) bands (ev):
-17.1056 -17.1003 -16.9065 -16.9011 -15.5720 -15.5598 -15.5444 -15.5315
-14.2193 -14.2079 -14.0651 -14.0562 -13.7583 -13.7522 -13.6872 -13.6858
-8.2597 -8.2570 -8.1956 -8.1937 -6.3953 -6.3814 -5.8673 -5.8508
-2.9319 -2.8928 -2.8580 -2.8289 -2.1166 -2.0788 -2.0648 -2.0392
-1.2463 -1.1776 -0.3790 -0.3728 -0.1240 -0.0855 0.1278 0.1515
0.4728 0.5105 1.0037 1.0235 1.1005 1.1180 1.2670 1.2965
1.3528 1.3786 1.6723 1.6980 2.1853 2.1939 2.3737 2.3814
2.4444 2.4672 2.6574 2.6754 2.9416 2.9545 3.2114 3.2165
3.3174 3.3206 3.3667 3.3677 3.4425 3.4472 3.7553 3.7574
7.9196 7.9358 8.1158 8.1263 8.4369 8.5361 8.6021 8.6726
8.7836 8.8238 9.0757 9.1462 9.3762 9.3853
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
0.0000 0.0000 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 = 0.4000 0.2203 0.1979 ( 6261 PWs) bands (ev):
-17.0589 -17.0536 -16.9596 -16.9543 -15.5642 -15.5533 -15.5483 -15.5371
-14.1756 -14.1645 -14.0985 -14.0886 -13.7443 -13.7390 -13.7088 -13.7059
-8.2460 -8.2435 -8.2142 -8.2120 -6.2654 -6.2512 -6.0021 -5.9868
-2.8698 -2.8509 -2.8011 -2.7697 -2.1898 -2.1513 -2.1290 -2.0911
-1.0865 -1.0384 -0.7186 -0.6975 -0.0307 0.0204 0.0711 0.1139
0.7171 0.7573 0.9581 0.9920 1.1038 1.1263 1.2535 1.2772
1.3167 1.3482 1.4566 1.4767 2.3108 2.3243 2.4038 2.4211
2.6114 2.6146 2.7092 2.7200 2.8785 2.8845 3.1562 3.1621
3.3688 3.3724 3.4218 3.4242 3.4657 3.4687 3.6155 3.6181
7.8823 7.9104 7.9781 8.0027 8.5604 8.6013 8.6620 8.6969
9.0022 9.0633 9.1021 9.1493 9.3593 9.3897
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
0.0000 0.0000 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 = 0.4000-0.4407 0.0000 ( 6246 PWs) bands (ev):
-16.7025 -16.7022 -16.4669 -16.4666 -16.2013 -16.2001 -16.1643 -16.1639
-14.0685 -14.0678 -13.8620 -13.8605 -13.8508 -13.8497 -13.7442 -13.7438
-7.3317 -7.3308 -7.1430 -7.1427 -7.0080 -7.0068 -6.8982 -6.8982
-2.9117 -2.8957 -2.7222 -2.7173 -2.3282 -2.3131 -2.0009 -1.9936
-1.4340 -1.4315 -0.2271 -0.2201 -0.1453 -0.0844 0.0107 0.0597
0.3565 0.3565 0.4356 0.4893 1.1699 1.1734 1.3753 1.3858
1.6811 1.7024 1.9445 1.9480 2.0046 2.0146 2.1751 2.1786
2.6157 2.6160 2.6579 2.6583 3.1697 3.1717 3.1734 3.1753
3.2335 3.2394 3.2935 3.2952 3.4267 3.4276 3.7223 3.7296
7.6633 7.6715 8.2994 8.3348 8.4594 8.4759 8.6784 8.6816
9.0260 9.0285 9.2344 9.2407 9.5292 9.5309
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
0.0000 0.0000 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 = 0.4000-0.4407 0.1979 ( 6258 PWs) bands (ev):
-16.6483 -16.6480 -16.5310 -16.5307 -16.1919 -16.1909 -16.1734 -16.1728
-13.9829 -13.9823 -13.8601 -13.8586 -13.8541 -13.8529 -13.8209 -13.8205
-7.2845 -7.2838 -7.1902 -7.1898 -6.9744 -6.9736 -6.9194 -6.9191
-2.7829 -2.7663 -2.6253 -2.6207 -2.4788 -2.4663 -2.2903 -2.2865
-1.1132 -1.1091 -0.5839 -0.5819 -0.0638 0.0034 0.0036 0.0584
0.5571 0.6173 0.6631 0.6689 0.9988 1.0243 1.0515 1.0567
1.7549 1.7633 1.8754 1.8770 2.0305 2.0368 2.0989 2.1020
2.8366 2.8375 2.9113 2.9152 3.1060 3.1081 3.1941 3.1968
3.2746 3.2802 3.3048 3.3079 3.4092 3.4120 3.5444 3.5525
7.8227 7.8319 8.1958 8.2134 8.3736 8.3943 8.5395 8.5537
9.1881 9.1931 9.4121 9.4249 9.5993 9.6093
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.0000-0.1979 ( 6271 PWs) bands (ev):
-17.3539 -17.3527 -17.2417 -17.2407 -14.9790 -14.9766 -14.8917 -14.8896
-14.4025 -14.4024 -14.3837 -14.3836 -13.6479 -13.6465 -13.6231 -13.6221
-8.7377 -8.7337 -8.7189 -8.7163 -5.6916 -5.6842 -5.2478 -5.2373
-2.7856 -2.7851 -2.6328 -2.6316 -2.2900 -2.2808 -2.1539 -2.1336
-1.1890 -1.1823 -0.9856 -0.9832 -0.1426 -0.1401 -0.0712 -0.0386
0.0227 0.0598 0.1039 0.1191 1.2272 1.2642 1.6043 1.6157
1.8738 1.8743 1.9718 1.9872 2.0265 2.0311 2.0450 2.0468
2.5828 2.5834 2.7911 2.7927 2.8244 2.8263 3.1889 3.1947
3.3485 3.3511 3.4349 3.4364 3.5578 3.5690 3.6460 3.6551
7.6310 7.6605 7.8392 7.8498 8.2315 8.2519 8.4479 8.4580
9.1381 9.2319 9.4433 9.4563 9.6348 9.6536
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000-0.2203-0.1979 ( 6269 PWs) bands (ev):
-17.1447 -17.1394 -17.0354 -17.0300 -15.5968 -15.5837 -15.5715 -15.5583
-14.1011 -14.0886 -14.0074 -13.9955 -13.6633 -13.6583 -13.6378 -13.6341
-8.2021 -8.1993 -8.1971 -8.1959 -6.0700 -6.0558 -5.7469 -5.7311
-2.8397 -2.8038 -2.7060 -2.6266 -2.3123 -2.2698 -2.2203 -2.1889
-1.2081 -1.1742 -1.0806 -1.0229 -0.7091 -0.6588 -0.3237 -0.2788
0.8267 0.8803 0.9412 0.9920 1.0453 1.0608 1.2322 1.2477
1.4771 1.4875 1.6835 1.6911 2.1940 2.2113 2.3013 2.3178
2.4522 2.4605 2.6133 2.6223 2.9743 2.9777 3.1586 3.1612
3.2807 3.2835 3.4407 3.4542 3.5718 3.5770 3.7462 3.7508
7.8972 7.9717 8.0466 8.1068 8.4317 8.5020 8.5519 8.6078
8.9348 8.9871 9.1431 9.1769 9.5060 9.5802
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
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
k = 0.2000 0.4407-0.1979 ( 6254 PWs) bands (ev):
-16.6889 -16.6885 -16.5676 -16.5672 -16.3084 -16.3071 -16.2651 -16.2641
-13.9292 -13.9282 -13.7707 -13.7700 -13.7010 -13.6988 -13.6900 -13.6882
-7.1933 -7.1922 -7.0711 -7.0701 -6.9337 -6.9324 -6.8292 -6.8285
-2.8021 -2.7900 -2.5862 -2.5615 -2.4770 -2.4571 -2.3794 -2.3611
-1.0135 -1.0025 -0.9926 -0.9687 -0.9509 -0.9114 -0.3874 -0.3831
0.7882 0.8166 0.8964 0.8982 1.1178 1.1295 1.2588 1.2623
1.7597 1.7741 1.8311 1.8376 1.8738 1.8820 1.9569 1.9607
2.7318 2.7333 2.7747 2.7749 2.8464 2.8490 3.0735 3.0751
3.4215 3.4312 3.4888 3.4919 3.6262 3.6273 3.7801 3.7867
7.8795 7.9070 8.1178 8.1378 8.1804 8.2063 8.2993 8.3149
9.3649 9.3877 9.5437 9.5445 9.6744 9.6962
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
0.0000 0.0000 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 = 0.4000-0.0000-0.1979 ( 6284 PWs) bands (ev):
-17.2597 -17.2589 -17.1589 -17.1582 -15.0710 -15.0694 -14.9645 -14.9630
-14.3921 -14.3921 -14.3752 -14.3751 -13.6886 -13.6877 -13.6700 -13.6693
-8.7866 -8.7845 -8.7341 -8.7321 -5.9558 -5.9519 -5.5822 -5.5772
-2.9594 -2.9593 -2.8020 -2.8019 -2.1828 -2.1775 -1.8573 -1.8444
-0.8052 -0.7916 -0.6889 -0.6868 0.0818 0.0824 0.1654 0.1701
0.3880 0.3968 0.5314 0.5420 1.0135 1.0213 1.3749 1.3776
1.9784 1.9793 2.0137 2.0216 2.0986 2.0989 2.1604 2.1669
2.4932 2.4933 2.6846 2.6857 2.7331 2.7359 3.1347 3.1395
3.5233 3.5248 3.5292 3.5307 3.5627 3.5633 3.6190 3.6258
7.8362 7.8898 7.9338 7.9432 8.0376 8.0514 8.2321 8.2476
8.7278 8.7378 8.8659 8.8683 9.4432 9.4649
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
0.0000 0.0000 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 = 0.4000-0.2203-0.1979 ( 6261 PWs) bands (ev):
-17.0589 -17.0536 -16.9596 -16.9543 -15.5642 -15.5533 -15.5483 -15.5371
-14.1756 -14.1645 -14.0985 -14.0886 -13.7443 -13.7390 -13.7088 -13.7059
-8.2460 -8.2435 -8.2142 -8.2120 -6.2654 -6.2512 -6.0021 -5.9868
-2.8698 -2.8509 -2.8011 -2.7697 -2.1897 -2.1513 -2.1290 -2.0911
-1.0865 -1.0384 -0.7186 -0.6975 -0.0307 0.0204 0.0711 0.1139
0.7171 0.7573 0.9581 0.9921 1.1038 1.1263 1.2535 1.2772
1.3167 1.3482 1.4566 1.4767 2.3108 2.3243 2.4038 2.4211
2.6114 2.6146 2.7092 2.7200 2.8785 2.8845 3.1561 3.1621
3.3688 3.3724 3.4218 3.4242 3.4657 3.4687 3.6155 3.6181
7.8823 7.9104 7.9781 8.0027 8.5604 8.6013 8.6620 8.6969
9.0022 9.0633 9.1020 9.1493 9.3593 9.3897
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
0.0000 0.0000 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 = 0.4000 0.4407-0.1979 ( 6258 PWs) bands (ev):
-16.6483 -16.6480 -16.5310 -16.5307 -16.1919 -16.1909 -16.1734 -16.1728
-13.9829 -13.9823 -13.8601 -13.8586 -13.8541 -13.8529 -13.8209 -13.8205
-7.2845 -7.2838 -7.1902 -7.1898 -6.9744 -6.9736 -6.9194 -6.9191
-2.7829 -2.7663 -2.6253 -2.6207 -2.4788 -2.4663 -2.2903 -2.2865
-1.1131 -1.1091 -0.5839 -0.5819 -0.0638 0.0034 0.0036 0.0584
0.5571 0.6173 0.6631 0.6689 0.9988 1.0243 1.0515 1.0567
1.7549 1.7633 1.8754 1.8770 2.0305 2.0368 2.0989 2.1020
2.8366 2.8375 2.9113 2.9152 3.1060 3.1081 3.1941 3.1968
3.2746 3.2802 3.3048 3.3079 3.4092 3.4120 3.5444 3.5525
7.8227 7.8319 8.1958 8.2134 8.3736 8.3943 8.5395 8.5537
9.1881 9.1931 9.4121 9.4249 9.5993 9.6093
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
0.0000 0.0000 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 6.4539 ev
! total energy = -341.87863757 Ry
Harris-Foulkes estimate = -341.87863757 Ry
estimated scf accuracy < 1.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -122.76001848 Ry
hartree contribution = 100.55010906 Ry
xc contribution = -85.17187901 Ry
ewald contribution = -234.49684914 Ry
smearing contrib. (-TS) = 0.00000000 Ry
convergence has been achieved in 16 iterations
Writing output data file SeO2.save
init_run : 4.58s CPU 2.45s WALL ( 1 calls)
electrons : 216.46s CPU 116.60s WALL ( 1 calls)
Called by init_run:
wfcinit : 3.98s CPU 2.09s WALL ( 1 calls)
potinit : 0.21s CPU 0.11s WALL ( 1 calls)
Called by electrons:
c_bands : 191.52s CPU 103.33s WALL ( 16 calls)
sum_band : 23.56s CPU 12.50s WALL ( 16 calls)
v_of_rho : 0.24s CPU 0.13s WALL ( 17 calls)
v_h : 0.01s CPU 0.01s WALL ( 17 calls)
v_xc : 0.23s CPU 0.12s WALL ( 17 calls)
newd : 0.77s CPU 0.41s WALL ( 17 calls)
mix_rho : 0.18s CPU 0.10s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.61s CPU 0.27s WALL ( 792 calls)
cegterg : 188.07s CPU 101.54s WALL ( 384 calls)
Called by sum_band:
sum_band:bec : 1.37s CPU 0.74s WALL ( 384 calls)
addusdens : 0.49s CPU 0.32s WALL ( 16 calls)
Called by *egterg:
h_psi : 102.47s CPU 54.79s WALL ( 1662 calls)
s_psi : 7.47s CPU 3.83s WALL ( 1662 calls)
g_psi : 0.26s CPU 0.13s WALL ( 1254 calls)
cdiaghg : 54.57s CPU 30.30s WALL ( 1638 calls)
cegterg:over : 10.28s CPU 5.45s WALL ( 1254 calls)
cegterg:upda : 7.33s CPU 3.89s WALL ( 1254 calls)
cegterg:last : 2.20s CPU 1.37s WALL ( 391 calls)
cdiaghg:chol : 3.14s CPU 1.73s WALL ( 1638 calls)
cdiaghg:inve : 2.20s CPU 1.13s WALL ( 1638 calls)
cdiaghg:para : 3.64s CPU 2.10s WALL ( 3276 calls)
Called by h_psi:
h_psi:vloc : 85.17s CPU 45.75s WALL ( 1662 calls)
h_psi:vnl : 16.92s CPU 8.83s WALL ( 1662 calls)
add_vuspsi : 8.64s CPU 4.44s WALL ( 1662 calls)
General routines
calbec : 11.36s CPU 5.99s WALL ( 2046 calls)
fft : 0.51s CPU 0.28s WALL ( 511 calls)
ffts : 0.07s CPU 0.04s WALL ( 132 calls)
fftw : 93.69s CPU 50.47s WALL ( 425464 calls)
interpolate : 0.18s CPU 0.10s WALL ( 132 calls)
Parallel routines
fft_scatter : 47.24s CPU 25.31s WALL ( 426107 calls)
PWSCF : 3m44.35s CPU 2m 3.29s WALL
This run was terminated on: 4:26:53 12Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=