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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 27Jan2020 at 10:15:35
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Reading xml data from directory:
./si.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 859 859 265 16889 16889 2837
Reading collected, re-writing distributed wavefunctions
--
bravais-lattice index = 2
lattice parameter (a_0) = 10.2620 a.u.
unit-cell volume = 270.1693 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 60.0000 Ry
charge density cut-off = 240.0000 Ry
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 10.26200 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( -0.5000 0.0000 0.5000 )
a(2) = ( 0.0000 0.5000 0.5000 )
a(3) = ( -0.5000 0.5000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( -1.0000 -1.0000 1.0000 )
b(2) = ( 1.0000 1.0000 1.0000 )
b(3) = ( -1.0000 1.0000 -1.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 )
2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 )
49 Sym.Ops. (with q -> -q+G )
G cutoff = 640.1998 ( 16889 G-vectors) FFT grid: ( 36, 36, 36)
number of k points= 27
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
PseudoPot. # 1 for Si read from file:
../../pseudo/Si_r.upf
MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1528 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
EPW : 0.30s CPU 0.31s WALL
EPW : 0.97s CPU 0.98s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 3 x 3 x 3 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier auto_projections
- Number of bands is ( 12)
- Number of total bands is ( 12)
- Number of excluded bands is ( 0)
- Number of wannier functions is ( 8)
Reading data about k-point neighbours
- All neighbours are found
Case : erfc
mu = 10.000 eV
sigma = 4.000 eV
AMN with SCDM
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
AMN calculated with SCDM
MMN
k points = 27 in 1 pools
1 of 27 on ionode
2 of 27 on ionode
3 of 27 on ionode
4 of 27 on ionode
5 of 27 on ionode
6 of 27 on ionode
7 of 27 on ionode
8 of 27 on ionode
9 of 27 on ionode
10 of 27 on ionode
11 of 27 on ionode
12 of 27 on ionode
13 of 27 on ionode
14 of 27 on ionode
15 of 27 on ionode
16 of 27 on ionode
17 of 27 on ionode
18 of 27 on ionode
19 of 27 on ionode
20 of 27 on ionode
21 of 27 on ionode
22 of 27 on ionode
23 of 27 on ionode
24 of 27 on ionode
25 of 27 on ionode
26 of 27 on ionode
27 of 27 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( -0.33706 0.16294 -0.16294) : 1.57921
( -0.16294 -0.16295 0.33706) : 1.57927
( 0.33706 0.16294 0.16294) : 1.57922
( 0.16294 -0.16295 -0.33706) : 1.57924
( -0.08706 -0.08705 -0.08706) : 1.57927
( -0.08706 0.08706 0.08706) : 1.57921
( 0.08706 -0.08705 0.08706) : 1.57924
( 0.08706 0.08706 -0.08706) : 1.57921
-------------------------------------------------------------------
WANNIER : 1.96s CPU 2.00s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
Calculating kgmap
Progress kgmap: ########################################
kmaps : 3.90s CPU 3.92s WALL ( 1 calls)
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
===================================================================
irreducible q point # 1
===================================================================
Symmetries of small group of q: 48
in addition sym. q -> -q+G:
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Imposing acoustic sum rule on the dynamical matrix
Read dielectric tensor and effective charges
q( 1 ) = ( 0.0000000 0.0000000 0.0000000 )
===================================================================
irreducible q point # 2
===================================================================
Symmetries of small group of q: 6
Number of q in the star = 8
List of q in the star:
1 -0.333333333 0.333333333 -0.333333333
2 0.333333333 0.333333333 -0.333333333
3 0.333333333 0.333333333 0.333333333
4 -0.333333333 0.333333333 0.333333333
5 0.333333333 -0.333333333 0.333333333
6 -0.333333333 -0.333333333 -0.333333333
7 0.333333333 -0.333333333 -0.333333333
8 -0.333333333 -0.333333333 0.333333333
q( 2 ) = ( -0.3333333 0.3333333 -0.3333333 )
q( 3 ) = ( 0.3333333 0.3333333 -0.3333333 )
q( 4 ) = ( 0.3333333 0.3333333 0.3333333 )
q( 5 ) = ( -0.3333333 0.3333333 0.3333333 )
q( 6 ) = ( 0.3333333 -0.3333333 0.3333333 )
q( 7 ) = ( -0.3333333 -0.3333333 -0.3333333 )
q( 8 ) = ( 0.3333333 -0.3333333 -0.3333333 )
q( 9 ) = ( -0.3333333 -0.3333333 0.3333333 )
===================================================================
irreducible q point # 3
===================================================================
Symmetries of small group of q: 8
Number of q in the star = 6
List of q in the star:
1 0.000000000 0.666666667 0.000000000
2 -0.666666667 0.000000000 0.000000000
3 0.000000000 -0.666666667 0.000000000
4 0.000000000 0.000000000 0.666666667
5 0.000000000 0.000000000 -0.666666667
6 0.666666667 0.000000000 0.000000000
q( 10 ) = ( 0.0000000 0.6666667 0.0000000 )
q( 11 ) = ( -0.6666667 0.0000000 0.0000000 )
q( 12 ) = ( 0.0000000 -0.6666667 0.0000000 )
q( 13 ) = ( 0.0000000 0.0000000 0.6666667 )
q( 14 ) = ( 0.0000000 0.0000000 -0.6666667 )
q( 15 ) = ( 0.6666667 0.0000000 0.0000000 )
===================================================================
irreducible q point # 4
===================================================================
Symmetries of small group of q: 4
Number of q in the star = 12
List of q in the star:
1 0.666666667 0.000000000 0.666666667
2 0.666666667 0.000000000 -0.666666667
3 -0.666666667 0.000000000 -0.666666667
4 -0.666666667 0.000000000 0.666666667
5 0.000000000 -0.666666667 0.666666667
6 -0.666666667 0.666666667 0.000000000
7 -0.666666667 -0.666666667 0.000000000
8 0.666666667 0.666666667 0.000000000
9 0.666666667 -0.666666667 0.000000000
10 0.000000000 0.666666667 0.666666667
11 0.000000000 0.666666667 -0.666666667
12 0.000000000 -0.666666667 -0.666666667
q( 16 ) = ( 0.6666667 0.0000000 0.6666667 )
q( 17 ) = ( 0.6666667 0.0000000 -0.6666667 )
q( 18 ) = ( -0.6666667 0.0000000 -0.6666667 )
q( 19 ) = ( -0.6666667 0.0000000 0.6666667 )
q( 20 ) = ( 0.0000000 -0.6666667 0.6666667 )
q( 21 ) = ( -0.6666667 0.6666667 0.0000000 )
q( 22 ) = ( -0.6666667 -0.6666667 0.0000000 )
q( 23 ) = ( 0.6666667 0.6666667 0.0000000 )
q( 24 ) = ( 0.6666667 -0.6666667 0.0000000 )
q( 25 ) = ( 0.0000000 0.6666667 0.6666667 )
q( 26 ) = ( 0.0000000 0.6666667 -0.6666667 )
q( 27 ) = ( 0.0000000 -0.6666667 -0.6666667 )
Writing epmatq on .epb files
The .epb files have been correctly written
Band disentanglement is used: nbndsub = 8
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 43
Number of WS vectors for phonons 43
Number of WS vectors for electron-phonon 43
Maximum number of cores for efficient parallelization 258
Results may improve by using use_ws == .TRUE.
Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file
===================================================================
Memory usage: VmHWM = 80Mb
VmPeak = 399Mb
===================================================================
Using q-mesh file: ./LGX.txt
WARNING: q-point weigths do not add up to 1 [loadqmesh_serial]
Size of q point mesh for interpolation: 98
Using k-mesh file: ./LGX.txt
WARNING: k-point weigths do not add up to 1 [loadkmesh_para]
Size of k point mesh for interpolation: 196
Max number of k points per pool: 196
Fermi energy coarse grid = 6.239983 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.994451 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
ibndmin = 2 ebndmin = 0.427
ibndmax = 6 ebndmax = 0.601
Number of ep-matrix elements per pool : 14700 ~= 114.84 Kb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .FALSE.
We only need to compute 98 q-points
===================================================================
Electron (Imaginary) Self-Energy in the Migdal Approximation
===================================================================
Fermi Surface thickness = 1.200000 eV
Golden Rule strictly enforced with T = 0.000086 eV
Gaussian Broadening: 0.010000 eV, ngauss= 1
Average over degenerate eigenstates is performed
WARNING: only the eigenstates within the Fermi window are meaningful
ik = 1 coord.: 0.5000000 0.5000000 0.5000000
-------------------------------------------------------------------
E( 2 )= -7.8789 eV Re[Sigma]= -16.089144 meV Im[Sigma]= 18.697174 meV Z= 0.581179 lam= 0.720640
E( 3 )= -1.8751 eV Re[Sigma]= -132.807512 meV Im[Sigma]= 127.956859 meV Z= 4.714459 lam= -0.787887
E( 4 )= -1.7352 eV Re[Sigma]= 52.216774 meV Im[Sigma]= 119.424464 meV Z= 1.410022 lam= -0.290791
E( 5 )= 1.1869 eV Re[Sigma]= 41.023152 meV Im[Sigma]= 32.904274 meV Z= 0.681555 lam= 0.467234
E( 6 )= 3.6035 eV Re[Sigma]= 26.344476 meV Im[Sigma]= 97.326717 meV Z= -1.018926 lam= -1.981426
-------------------------------------------------------------------
ik = 2 coord.: 0.4900000 0.4900000 0.4900000
-------------------------------------------------------------------
E( 2 )= -7.8701 eV Re[Sigma]= -10.702672 meV Im[Sigma]= 61.707793 meV Z= -1.733237 lam= -1.576955
E( 3 )= -1.8749 eV Re[Sigma]= -128.147910 meV Im[Sigma]= 144.995374 meV Z= -2.286170 lam= -1.437413
E( 4 )= -1.7357 eV Re[Sigma]= 53.793148 meV Im[Sigma]= 125.617265 meV Z= 2.308291 lam= -0.566779
E( 5 )= 1.1856 eV Re[Sigma]= 41.695366 meV Im[Sigma]= 49.171262 meV Z= 1.472370 lam= -0.320823
E( 6 )= 3.6018 eV Re[Sigma]= 12.461390 meV Im[Sigma]= 107.531316 meV Z= -1.164300 lam= -1.858885
-------------------------------------------------------------------
ik = 3 coord.: 0.4800000 0.4800000 0.4800000
-------------------------------------------------------------------
E( 2 )= -7.8441 eV Re[Sigma]= 12.486645 meV Im[Sigma]= 3.774218 meV Z= 0.516200 lam= 0.937233
E( 3 )= -1.8744 eV Re[Sigma]= -122.135649 meV Im[Sigma]= 160.544549 meV Z= -1.272176 lam= -1.786055
E( 4 )= -1.7374 eV Re[Sigma]= 62.001215 meV Im[Sigma]= 133.679177 meV Z= -13.595088 lam= -1.073556
E( 5 )= 1.1816 eV Re[Sigma]= 37.439304 meV Im[Sigma]= 70.165979 meV Z= -5.122533 lam= -1.195216
E( 6 )= 3.5966 eV Re[Sigma]= -1.018040 meV Im[Sigma]= 93.726684 meV Z= 0.979294 lam= 0.021143
-------------------------------------------------------------------
ik = 4 coord.: 0.4700000 0.4700000 0.4700000
-------------------------------------------------------------------
E( 2 )= -7.8015 eV Re[Sigma]= 21.220529 meV Im[Sigma]= 49.490606 meV Z= -4.998100 lam= -1.200076
E( 3 )= -1.8734 eV Re[Sigma]= -114.714600 meV Im[Sigma]= 171.261537 meV Z= -1.430700 lam= -1.698959
E( 4 )= -1.7400 eV Re[Sigma]= 69.065042 meV Im[Sigma]= 141.452593 meV Z= -5.983189 lam= -1.167135
E( 5 )= 1.1750 eV Re[Sigma]= 24.560491 meV Im[Sigma]= 73.741075 meV Z= -1.830919 lam= -1.546174
E( 6 )= 3.5881 eV Re[Sigma]= -13.045600 meV Im[Sigma]= 79.462239 meV Z= -3.799279 lam= -1.263208
-------------------------------------------------------------------
ik = 5 coord.: 0.4600000 0.4600000 0.4600000
-------------------------------------------------------------------
E( 2 )= -7.7431 eV Re[Sigma]= -7.323866 meV Im[Sigma]= 26.650194 meV Z= 0.882089 lam= 0.133673
E( 3 )= -1.8721 eV Re[Sigma]= -106.909496 meV Im[Sigma]= 173.711900 meV Z= -4.625553 lam= -1.216190
E( 4 )= -1.7436 eV Re[Sigma]= 77.572456 meV Im[Sigma]= 147.811892 meV Z= 0.985373 lam= 0.014845
E( 5 )= 1.1661 eV Re[Sigma]= 20.579652 meV Im[Sigma]= 42.169174 meV Z= 0.535983 lam= 0.865731
E( 6 )= 3.5765 eV Re[Sigma]= -13.232305 meV Im[Sigma]= 43.421265 meV Z= 0.347742 lam= 1.875697
-------------------------------------------------------------------
ik = 6 coord.: 0.4500000 0.4500000 0.4500000
-------------------------------------------------------------------
E( 2 )= -7.6703 eV Re[Sigma]= -1.381935 meV Im[Sigma]= 1.673809 meV Z= 0.639200 lam= 0.564456
E( 3 )= -1.8702 eV Re[Sigma]= -100.111179 meV Im[Sigma]= 166.351342 meV Z= 1.707565 lam= -0.414371
E( 4 )= -1.7478 eV Re[Sigma]= 91.131134 meV Im[Sigma]= 161.263391 meV Z= 0.427262 lam= 1.340485
E( 5 )= 1.1549 eV Re[Sigma]= 32.157831 meV Im[Sigma]= 46.781018 meV Z= 0.575932 lam= 0.736318
E( 6 )= 3.5619 eV Re[Sigma]= -20.261639 meV Im[Sigma]= 56.150040 meV Z= 1.055531 lam= -0.052609
-------------------------------------------------------------------
ik = 7 coord.: 0.4400000 0.4400000 0.4400000
-------------------------------------------------------------------
E( 2 )= -7.5842 eV Re[Sigma]= 4.014222 meV Im[Sigma]= 0.982171 meV Z= 0.715326 lam= 0.397964
E( 3 )= -1.8677 eV Re[Sigma]= -97.741699 meV Im[Sigma]= 151.204194 meV Z= 0.500554 lam= 0.997786
E( 4 )= -1.7525 eV Re[Sigma]= 108.547094 meV Im[Sigma]= 195.247364 meV Z= 0.677364 lam= 0.476310
E( 5 )= 1.1418 eV Re[Sigma]= 21.729881 meV Im[Sigma]= 72.018009 meV Z= -210.269115 lam= -1.004756
E( 6 )= 3.5445 eV Re[Sigma]= -11.975346 meV Im[Sigma]= 60.952659 meV Z= 12.474729 lam= -0.919838
-------------------------------------------------------------------
ik = 8 coord.: 0.4300000 0.4300000 0.4300000
-------------------------------------------------------------------
E( 2 )= -7.4860 eV Re[Sigma]= 5.155439 meV Im[Sigma]= 0.668628 meV Z= 0.768672 lam= 0.300945
E( 3 )= -1.8645 eV Re[Sigma]= -103.161718 meV Im[Sigma]= 133.535358 meV Z= 0.249468 lam= 3.008526
E( 4 )= -1.7575 eV Re[Sigma]= 106.979628 meV Im[Sigma]= 227.125598 meV Z= -0.623111 lam= -2.604850
E( 5 )= 1.1271 eV Re[Sigma]= 32.553011 meV Im[Sigma]= 55.308730 meV Z= 0.506726 lam= 0.973452
E( 6 )= 3.5247 eV Re[Sigma]= -9.278145 meV Im[Sigma]= 34.750448 meV Z= 0.405344 lam= 1.467038
-------------------------------------------------------------------
ik = 9 coord.: 0.4200000 0.4200000 0.4200000
-------------------------------------------------------------------
E( 2 )= -7.3769 eV Re[Sigma]= 5.499113 meV Im[Sigma]= 0.436760 meV Z= 0.802435 lam= 0.246207
E( 3 )= -1.8604 eV Re[Sigma]= -117.422716 meV Im[Sigma]= 121.171249 meV Z= 0.179972 lam= 4.556417
E( 4 )= -1.7624 eV Re[Sigma]= 103.502007 meV Im[Sigma]= 226.564150 meV Z= 1.692914 lam= -0.409302
E( 5 )= 1.1112 eV Re[Sigma]= 19.787361 meV Im[Sigma]= 73.865610 meV Z= 0.649772 lam= 0.539001
E( 6 )= 3.5027 eV Re[Sigma]= -15.397516 meV Im[Sigma]= 22.109398 meV Z= 0.346441 lam= 1.886492
-------------------------------------------------------------------
ik = 10 coord.: 0.4100000 0.4100000 0.4100000
-------------------------------------------------------------------
E( 2 )= -7.2579 eV Re[Sigma]= -2.895870 meV Im[Sigma]= 0.276832 meV Z= 0.804244 lam= 0.243404
E( 3 )= -1.8552 eV Re[Sigma]= -139.087914 meV Im[Sigma]= 121.695697 meV Z= 0.193232 lam= 4.175129
E( 4 )= -1.7669 eV Re[Sigma]= 118.767128 meV Im[Sigma]= 215.595783 meV Z= 0.239891 lam= 3.168568
E( 5 )= 1.0945 eV Re[Sigma]= 21.048772 meV Im[Sigma]= 103.951267 meV Z= -1.677787 lam= -1.596023
E( 6 )= 3.4787 eV Re[Sigma]= -21.069272 meV Im[Sigma]= 31.579709 meV Z= 0.429057 lam= 1.330692
-------------------------------------------------------------------
ik = 11 coord.: 0.4000000 0.4000000 0.4000000
-------------------------------------------------------------------
E( 2 )= -7.1298 eV Re[Sigma]= -16.403969 meV Im[Sigma]= 5.054882 meV Z= 0.408333 lam= 1.448980
E( 3 )= -1.8489 eV Re[Sigma]= -173.684269 meV Im[Sigma]= 144.591243 meV Z= 0.149697 lam= 5.680172
E( 4 )= -1.7707 eV Re[Sigma]= 146.904821 meV Im[Sigma]= 225.647518 meV Z= 0.220261 lam= 3.540065
E( 5 )= 1.0776 eV Re[Sigma]= 16.696093 meV Im[Sigma]= 115.020972 meV Z= 1.094279 lam= -0.086156
E( 6 )= 3.4529 eV Re[Sigma]= -25.524938 meV Im[Sigma]= 51.030565 meV Z= 1.085601 lam= -0.078851
-------------------------------------------------------------------
ik = 12 coord.: 0.3900000 0.3900000 0.3900000
-------------------------------------------------------------------
E( 2 )= -6.9936 eV Re[Sigma]= 16.733115 meV Im[Sigma]= 0.102256 meV Z= 0.808413 lam= 0.236991
E( 3 )= -1.8411 eV Re[Sigma]= -221.637908 meV Im[Sigma]= 315.859271 meV Z= 0.382004 lam= 1.617776
E( 4 )= -1.7735 eV Re[Sigma]= 163.208104 meV Im[Sigma]= 248.130468 meV Z= 0.296425 lam= 2.373529
E( 5 )= 1.0610 eV Re[Sigma]= -18.736045 meV Im[Sigma]= 172.326643 meV Z= -0.867361 lam= -2.152922
E( 6 )= 3.4255 eV Re[Sigma]= -22.307140 meV Im[Sigma]= 68.022305 meV Z= -0.948212 lam= -2.054616
-------------------------------------------------------------------
ik = 13 coord.: 0.3800000 0.3800000 0.3800000
-------------------------------------------------------------------
E( 2 )= -6.8498 eV Re[Sigma]= 10.856991 meV Im[Sigma]= 0.058126 meV Z= 0.851600 lam= 0.174260
E( 3 )= -1.8317 eV Re[Sigma]= -108.663886 meV Im[Sigma]= 640.173259 meV Z= -0.058071 lam= -18.220173
E( 4 )= -1.7750 eV Re[Sigma]= 175.650652 meV Im[Sigma]= 270.797210 meV Z= 0.368665 lam= 1.712491
E( 5 )= 1.0451 eV Re[Sigma]= -47.298972 meV Im[Sigma]= 224.631473 meV Z= -0.358035 lam= -3.793026
E( 6 )= 3.3965 eV Re[Sigma]= -14.483059 meV Im[Sigma]= 73.153204 meV Z= -0.572130 lam= -2.747856
-------------------------------------------------------------------
ik = 14 coord.: 0.3600000 0.3600000 0.3600000
-------------------------------------------------------------------
E( 2 )= -6.5419 eV Re[Sigma]= 6.561403 meV Im[Sigma]= 0.013674 meV Z= 0.875081 lam= 0.142751
E( 3 )= -1.8068 eV Re[Sigma]= 139.906740 meV Im[Sigma]= 549.296599 meV Z= -0.101967 lam= -10.807110
E( 4 )= -1.7731 eV Re[Sigma]= 200.039841 meV Im[Sigma]= 307.135727 meV Z= 0.460202 lam= 1.172960
E( 5 )= 1.0181 eV Re[Sigma]= -135.469534 meV Im[Sigma]= 55.741467 meV Z= 0.313856 lam= 2.186170
E( 6 )= 3.3340 eV Re[Sigma]= -11.746783 meV Im[Sigma]= 44.297645 meV Z= 0.819692 lam= 0.219970
-------------------------------------------------------------------
ik = 15 coord.: 0.3500000 0.3500000 0.3500000
-------------------------------------------------------------------
E( 2 )= -6.3788 eV Re[Sigma]= 5.677891 meV Im[Sigma]= 0.004586 meV Z= 0.880335 lam= 0.135932
E( 3 )= -1.7908 eV Re[Sigma]= 261.431109 meV Im[Sigma]= 298.544958 meV Z= 0.356875 lam= 1.802098
E( 4 )= -1.7693 eV Re[Sigma]= 222.943146 meV Im[Sigma]= 328.515322 meV Z= 0.715942 lam= 0.396761
E( 5 )= 1.0080 eV Re[Sigma]= -103.056693 meV Im[Sigma]= 32.618937 meV Z= 0.412412 lam= 1.424760
E( 6 )= 3.3005 eV Re[Sigma]= -26.914219 meV Im[Sigma]= 5.545004 meV Z= 0.425454 lam= 1.350432
-------------------------------------------------------------------
ik = 16 coord.: 0.3400000 0.3400000 0.3400000
-------------------------------------------------------------------
E( 2 )= -6.2101 eV Re[Sigma]= 4.577354 meV Im[Sigma]= 0.000659 meV Z= 0.884965 lam= 0.129989
E( 3 )= -1.7720 eV Re[Sigma]= 236.097206 meV Im[Sigma]= 140.344461 meV Z= 0.175205 lam= 4.707613
E( 4 )= -1.7632 eV Re[Sigma]= 255.388149 meV Im[Sigma]= 337.744977 meV Z= 26.466982 lam= -0.962217
E( 5 )= 1.0007 eV Re[Sigma]= -87.347551 meV Im[Sigma]= 27.428283 meV Z= 0.446707 lam= 1.238603
E( 6 )= 3.2655 eV Re[Sigma]= -35.181492 meV Im[Sigma]= 2.797947 meV Z= 0.468398 lam= 1.134935
-------------------------------------------------------------------
ik = 17 coord.: 0.3300000 0.3300000 0.3300000
-------------------------------------------------------------------
E( 2 )= -6.0363 eV Re[Sigma]= 3.516769 meV Im[Sigma]= 0.000147 meV Z= 0.888339 lam= 0.125696
E( 3 )= -1.7548 eV Re[Sigma]= 295.052672 meV Im[Sigma]= 309.267609 meV Z= -0.342702 lam= -3.917986
E( 4 )= -1.7502 eV Re[Sigma]= 226.617487 meV Im[Sigma]= 139.108595 meV Z= 0.282866 lam= 2.535247
E( 5 )= 0.9968 eV Re[Sigma]= -81.696353 meV Im[Sigma]= 24.602486 meV Z= 0.452618 lam= 1.209369
E( 6 )= 3.2229 eV Re[Sigma]= -24.996145 meV Im[Sigma]= 68.966645 meV Z= -0.942257 lam= -2.061282
-------------------------------------------------------------------
ik = 18 coord.: 0.3200000 0.3200000 0.3200000
-------------------------------------------------------------------
E( 2 )= -5.8577 eV Re[Sigma]= 3.223152 meV Im[Sigma]= 0.001819 meV Z= 0.897746 lam= 0.113901
E( 3 )= -1.7440 eV Re[Sigma]= 274.901534 meV Im[Sigma]= 171.796995 meV Z= 0.168882 lam= 4.921310
E( 4 )= -1.7253 eV Re[Sigma]= 156.530242 meV Im[Sigma]= 88.754552 meV Z= 0.407928 lam= 1.451414
E( 5 )= 0.9966 eV Re[Sigma]= -82.177434 meV Im[Sigma]= 23.014326 meV Z= 0.423411 lam= 1.361772
E( 6 )= 3.1670 eV Re[Sigma]= -8.098334 meV Im[Sigma]= 4.842899 meV Z= 0.662128 lam= 0.510282
-------------------------------------------------------------------
ik = 19 coord.: 0.3100000 0.3100000 0.3100000
-------------------------------------------------------------------
E( 2 )= -5.6746 eV Re[Sigma]= -1.104300 meV Im[Sigma]= 0.004869 meV Z= 0.890361 lam= 0.123140
E( 3 )= -1.7308 eV Re[Sigma]= 267.472201 meV Im[Sigma]= 147.813242 meV Z= 0.204827 lam= 3.882158
E( 4 )= -1.6969 eV Re[Sigma]= 146.492088 meV Im[Sigma]= 92.096973 meV Z= 0.274989 lam= 2.636512
E( 5 )= 1.0004 eV Re[Sigma]= -90.571811 meV Im[Sigma]= 22.733754 meV Z= 0.372822 lam= 1.682242
E( 6 )= 3.1097 eV Re[Sigma]= -7.075264 meV Im[Sigma]= 78.350680 meV Z= -0.480348 lam= -3.081825
-------------------------------------------------------------------
ik = 20 coord.: 0.3000000 0.3000000 0.3000000
-------------------------------------------------------------------
E( 2 )= -5.4874 eV Re[Sigma]= -4.360360 meV Im[Sigma]= 0.008849 meV Z= 0.876713 lam= 0.140624
E( 3 )= -1.7150 eV Re[Sigma]= 261.519034 meV Im[Sigma]= 141.856444 meV Z= 0.438144 lam= 1.282357
E( 4 )= -1.6651 eV Re[Sigma]= 148.582431 meV Im[Sigma]= 94.742073 meV Z= 0.442905 lam= 1.257819
E( 5 )= 1.0083 eV Re[Sigma]= -107.609568 meV Im[Sigma]= 23.237553 meV Z= 0.314634 lam= 2.178295
E( 6 )= 3.0513 eV Re[Sigma]= -9.065825 meV Im[Sigma]= 78.554125 meV Z= -0.507809 lam= -2.969244
-------------------------------------------------------------------
ik = 21 coord.: 0.2900000 0.2900000 0.2900000
-------------------------------------------------------------------
E( 2 )= -5.2965 eV Re[Sigma]= -15.953241 meV Im[Sigma]= 0.013620 meV Z= 0.808005 lam= 0.237616
E( 3 )= -1.6968 eV Re[Sigma]= 230.279132 meV Im[Sigma]= 143.179246 meV Z= 0.776329 lam= 0.288113
E( 4 )= -1.6298 eV Re[Sigma]= 155.462086 meV Im[Sigma]= 114.363980 meV Z= -1.296421 lam= -1.771354
E( 5 )= 1.0206 eV Re[Sigma]= -145.137514 meV Im[Sigma]= 26.469445 meV Z= 0.215372 lam= 3.643129
E( 6 )= 2.9920 eV Re[Sigma]= -7.755209 meV Im[Sigma]= 73.499870 meV Z= -0.628909 lam= -2.590056
-------------------------------------------------------------------
ik = 22 coord.: 0.2800000 0.2800000 0.2800000
-------------------------------------------------------------------
E( 2 )= -5.1021 eV Re[Sigma]= 17.235601 meV Im[Sigma]= 62.643640 meV Z= 0.529427 lam= 0.888835
E( 3 )= -1.6761 eV Re[Sigma]= 237.291881 meV Im[Sigma]= 111.340413 meV Z= 0.319764 lam= 2.127309
E( 4 )= -1.5912 eV Re[Sigma]= 167.253374 meV Im[Sigma]= 116.843553 meV Z= -0.830631 lam= -2.203904
E( 5 )= 1.0372 eV Re[Sigma]= -168.338171 meV Im[Sigma]= 255.419928 meV Z= -0.161109 lam= -7.206988
E( 6 )= 2.9319 eV Re[Sigma]= -7.717091 meV Im[Sigma]= 67.499286 meV Z= -0.801912 lam= -2.247019
-------------------------------------------------------------------
ik = 23 coord.: 0.2700000 0.2700000 0.2700000
-------------------------------------------------------------------
E( 2 )= -4.9047 eV Re[Sigma]= 30.821999 meV Im[Sigma]= 47.833730 meV Z= -2.724110 lam= -1.367092
E( 3 )= -1.6530 eV Re[Sigma]= 219.943861 meV Im[Sigma]= 212.905688 meV Z= -0.394407 lam= -3.535454
E( 4 )= -1.5495 eV Re[Sigma]= 145.629096 meV Im[Sigma]= 92.017673 meV Z= -0.591166 lam= -2.691573
E( 5 )= 1.0583 eV Re[Sigma]= -39.378859 meV Im[Sigma]= 258.231364 meV Z= -2.253199 lam= -1.443813
E( 6 )= 2.8713 eV Re[Sigma]= -9.384978 meV Im[Sigma]= 62.723616 meV Z= -1.011348 lam= -1.988779
-------------------------------------------------------------------
ik = 24 coord.: 0.2600000 0.2600000 0.2600000
-------------------------------------------------------------------
E( 2 )= -4.7046 eV Re[Sigma]= 27.743099 meV Im[Sigma]= 0.034601 meV Z= 0.827089 lam= 0.209059
E( 3 )= -1.6274 eV Re[Sigma]= 206.147534 meV Im[Sigma]= 94.594929 meV Z= 0.318102 lam= 2.143649
E( 4 )= -1.5049 eV Re[Sigma]= 135.095132 meV Im[Sigma]= 92.496314 meV Z= -0.495797 lam= -3.016956
E( 5 )= 1.0836 eV Re[Sigma]= 22.792452 meV Im[Sigma]= 212.355771 meV Z= -0.469252 lam= -3.131051
E( 6 )= 2.8104 eV Re[Sigma]= -16.552899 meV Im[Sigma]= 59.141682 meV Z= -1.237950 lam= -1.807787
-------------------------------------------------------------------
ik = 25 coord.: 0.2500000 0.2500000 0.2500000
-------------------------------------------------------------------
E( 2 )= -4.5022 eV Re[Sigma]= 20.883617 meV Im[Sigma]= 0.045036 meV Z= 0.889235 lam= 0.124563
E( 3 )= -1.5995 eV Re[Sigma]= 221.797753 meV Im[Sigma]= 29.417652 meV Z= 0.260069 lam= 2.845138
E( 4 )= -1.4578 eV Re[Sigma]= 130.576915 meV Im[Sigma]= 0.391244 meV Z= 0.540314 lam= 0.850777
E( 5 )= 1.1131 eV Re[Sigma]= 52.476753 meV Im[Sigma]= 176.073160 meV Z= 1.449658 lam= -0.310182
E( 6 )= 2.7495 eV Re[Sigma]= -34.121913 meV Im[Sigma]= 3.073596 meV Z= 0.527624 lam= 0.895288
-------------------------------------------------------------------
ik = 26 coord.: 0.2400000 0.2400000 0.2400000
-------------------------------------------------------------------
E( 2 )= -4.2980 eV Re[Sigma]= 12.805662 meV Im[Sigma]= 0.000000 meV Z= 0.964145 lam= 0.037189
E( 3 )= -1.5693 eV Re[Sigma]= 173.296419 meV Im[Sigma]= 98.792712 meV Z= -0.704818 lam= -2.418805
E( 4 )= -1.4087 eV Re[Sigma]= 98.954053 meV Im[Sigma]= 0.000000 meV Z= 0.697080 lam= 0.434556
E( 5 )= 1.1465 eV Re[Sigma]= 75.220851 meV Im[Sigma]= 129.457495 meV Z= 0.684871 lam= 0.460129
E( 6 )= 2.6886 eV Re[Sigma]= -15.615163 meV Im[Sigma]= 1.572969 meV Z= 0.648350 lam= 0.542378
-------------------------------------------------------------------
ik = 27 coord.: 0.2300000 0.2300000 0.2300000
-------------------------------------------------------------------
E( 2 )= -4.0924 eV Re[Sigma]= 9.559685 meV Im[Sigma]= 0.000000 meV Z= 0.971273 lam= 0.029577
E( 3 )= -1.5368 eV Re[Sigma]= 136.456108 meV Im[Sigma]= 49.141669 meV Z= 1.816747 lam= -0.449565
E( 4 )= -1.3580 eV Re[Sigma]= 83.736829 meV Im[Sigma]= 0.000000 meV Z= 0.745389 lam= 0.341581
E( 5 )= 1.1835 eV Re[Sigma]= 68.658150 meV Im[Sigma]= 151.270838 meV Z= 1.519012 lam= -0.341678
E( 6 )= 2.6281 eV Re[Sigma]= -12.055450 meV Im[Sigma]= 5.076151 meV Z= 0.658057 lam= 0.519625
-------------------------------------------------------------------
ik = 28 coord.: 0.2200000 0.2200000 0.2200000
-------------------------------------------------------------------
E( 2 )= -3.8861 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.5023 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.3064 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.2239 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.5681 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 29 coord.: 0.2100000 0.2100000 0.2100000
-------------------------------------------------------------------
E( 2 )= -3.6796 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.4659 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.2545 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.2671 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.5089 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 30 coord.: 0.2000000 0.2000000 0.2000000
-------------------------------------------------------------------
E( 2 )= -3.4734 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.4276 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.2027 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.3127 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.4506 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 31 coord.: 0.1900000 0.1900000 0.1900000
-------------------------------------------------------------------
E( 2 )= -3.2684 eV Re[Sigma]= -10.932464 meV Im[Sigma]= 2.198700 meV Z= 0.797558 lam= 0.253827
E( 3 )= -1.3878 eV Re[Sigma]= 89.946009 meV Im[Sigma]= 0.004312 meV Z= 0.673707 lam= 0.484326
E( 4 )= -1.1519 eV Re[Sigma]= 43.202980 meV Im[Sigma]= 0.000000 meV Z= 0.899313 lam= 0.111960
E( 5 )= 1.3603 eV Re[Sigma]= 77.585577 meV Im[Sigma]= 0.000000 meV Z= 0.748062 lam= 0.336787
E( 6 )= 2.3935 eV Re[Sigma]= 3.733346 meV Im[Sigma]= 0.000000 meV Z= 0.974133 lam= 0.026554
-------------------------------------------------------------------
ik = 32 coord.: 0.1800000 0.1800000 0.1800000
-------------------------------------------------------------------
E( 2 )= -3.0653 eV Re[Sigma]= 5.920324 meV Im[Sigma]= 8.487274 meV Z= 1.133156 lam= -0.117509
E( 3 )= -1.3465 eV Re[Sigma]= 76.770933 meV Im[Sigma]= 0.160923 meV Z= 0.711899 lam= 0.404694
E( 4 )= -1.1024 eV Re[Sigma]= 44.047938 meV Im[Sigma]= 0.000000 meV Z= 0.857299 lam= 0.166455
E( 5 )= 1.4091 eV Re[Sigma]= 60.909407 meV Im[Sigma]= 1.391149 meV Z= 0.723622 lam= 0.381938
E( 6 )= 2.3377 eV Re[Sigma]= 4.642989 meV Im[Sigma]= 0.283415 meV Z= 0.889665 lam= 0.124019
-------------------------------------------------------------------
ik = 33 coord.: 0.1700000 0.1700000 0.1700000
-------------------------------------------------------------------
E( 2 )= -2.8647 eV Re[Sigma]= 9.205283 meV Im[Sigma]= 11.574705 meV Z= 1.900915 lam= -0.473938
E( 3 )= -1.3041 eV Re[Sigma]= 61.988826 meV Im[Sigma]= 0.026299 meV Z= 0.683743 lam= 0.462537
E( 4 )= -1.0550 eV Re[Sigma]= 42.808645 meV Im[Sigma]= 0.000000 meV Z= 0.838899 lam= 0.192038
E( 5 )= 1.4587 eV Re[Sigma]= 53.676745 meV Im[Sigma]= 8.920386 meV Z= 0.793258 lam= 0.260623
E( 6 )= 2.2837 eV Re[Sigma]= 2.913806 meV Im[Sigma]= 0.379582 meV Z= 0.792757 lam= 0.261421
-------------------------------------------------------------------
ik = 34 coord.: 0.1600000 0.1600000 0.1600000
-------------------------------------------------------------------
E( 2 )= -2.6677 eV Re[Sigma]= 4.795798 meV Im[Sigma]= 0.000000 meV Z= 0.959223 lam= 0.042511
E( 3 )= -1.2608 eV Re[Sigma]= 34.417740 meV Im[Sigma]= 5.257008 meV Z= 0.502570 lam= 0.989771
E( 4 )= -1.0100 eV Re[Sigma]= 42.187796 meV Im[Sigma]= 0.000000 meV Z= 0.827585 lam= 0.208335
E( 5 )= 1.5082 eV Re[Sigma]= 46.895829 meV Im[Sigma]= 16.027613 meV Z= 0.934167 lam= 0.070473
E( 6 )= 2.2314 eV Re[Sigma]= 8.236834 meV Im[Sigma]= 12.085734 meV Z= 0.987098 lam= 0.013071
-------------------------------------------------------------------
ik = 35 coord.: 0.1500000 0.1500000 0.1500000
-------------------------------------------------------------------
E( 2 )= -2.4749 eV Re[Sigma]= 1.605239 meV Im[Sigma]= 0.000000 meV Z= 0.960806 lam= 0.040793
E( 3 )= -1.2169 eV Re[Sigma]= 26.973472 meV Im[Sigma]= 55.813512 meV Z= -0.940477 lam= -2.063291
E( 4 )= -0.9680 eV Re[Sigma]= 40.930804 meV Im[Sigma]= 0.000000 meV Z= 0.821989 lam= 0.216562
E( 5 )= 1.5569 eV Re[Sigma]= 41.987329 meV Im[Sigma]= 8.694296 meV Z= 0.700762 lam= 0.427018
E( 6 )= 2.1813 eV Re[Sigma]= 6.709642 meV Im[Sigma]= 6.861437 meV Z= 0.764754 lam= 0.307610
-------------------------------------------------------------------
ik = 36 coord.: 0.1400000 0.1400000 0.1400000
-------------------------------------------------------------------
E( 2 )= -2.2874 eV Re[Sigma]= -1.805784 meV Im[Sigma]= 0.000000 meV Z= 0.948018 lam= 0.054832
E( 3 )= -1.1727 eV Re[Sigma]= 25.969801 meV Im[Sigma]= 39.403670 meV Z= 0.814700 lam= 0.227446
E( 4 )= -0.9293 eV Re[Sigma]= 41.609944 meV Im[Sigma]= 0.000000 meV Z= 0.811371 lam= 0.232482
E( 5 )= 1.6041 eV Re[Sigma]= 38.171324 meV Im[Sigma]= 2.449423 meV Z= 0.599671 lam= 0.667581
E( 6 )= 2.1336 eV Re[Sigma]= 6.334008 meV Im[Sigma]= 4.310027 meV Z= 0.691162 lam= 0.446840
-------------------------------------------------------------------
ik = 37 coord.: 0.1300000 0.1300000 0.1300000
-------------------------------------------------------------------
E( 2 )= -2.1061 eV Re[Sigma]= -9.978537 meV Im[Sigma]= 0.000000 meV Z= 0.906091 lam= 0.103642
E( 3 )= -1.1286 eV Re[Sigma]= 28.027255 meV Im[Sigma]= 24.036417 meV Z= 0.430574 lam= 1.322482
E( 4 )= -0.8942 eV Re[Sigma]= 42.826479 meV Im[Sigma]= 0.000003 meV Z= 0.800778 lam= 0.248785
E( 5 )= 1.6489 eV Re[Sigma]= 37.942490 meV Im[Sigma]= 2.618786 meV Z= 0.578055 lam= 0.729940
E( 6 )= 2.0885 eV Re[Sigma]= 2.592841 meV Im[Sigma]= 3.927285 meV Z= 0.671499 lam= 0.489206
-------------------------------------------------------------------
ik = 38 coord.: 0.1200000 0.1200000 0.1200000
-------------------------------------------------------------------
E( 2 )= -1.9318 eV Re[Sigma]= -43.086336 meV Im[Sigma]= 92.717153 meV Z= -0.456503 lam= -3.190567
E( 3 )= -1.0849 eV Re[Sigma]= 25.431982 meV Im[Sigma]= 20.172290 meV Z= 0.370347 lam= 1.700169
E( 4 )= -0.8629 eV Re[Sigma]= 43.759314 meV Im[Sigma]= 0.000028 meV Z= 0.791194 lam= 0.263912
E( 5 )= 1.6903 eV Re[Sigma]= 34.518411 meV Im[Sigma]= 8.327284 meV Z= 0.711630 lam= 0.405225
E( 6 )= 2.0462 eV Re[Sigma]= -11.898601 meV Im[Sigma]= 4.594298 meV Z= 0.634782 lam= 0.575345
-------------------------------------------------------------------
ik = 39 coord.: 0.1100000 0.1100000 0.1100000
-------------------------------------------------------------------
E( 2 )= -1.7657 eV Re[Sigma]= 27.414586 meV Im[Sigma]= 37.724208 meV Z= 0.804764 lam= 0.242600
E( 3 )= -1.0421 eV Re[Sigma]= 22.299875 meV Im[Sigma]= 32.328821 meV Z= 0.368237 lam= 1.715642
E( 4 )= -0.8356 eV Re[Sigma]= 46.516160 meV Im[Sigma]= 0.000257 meV Z= 0.777868 lam= 0.285566
E( 5 )= 1.7273 eV Re[Sigma]= 23.747059 meV Im[Sigma]= 18.888461 meV Z= 1.008876 lam= -0.008798
E( 6 )= 2.0070 eV Re[Sigma]= -103.730902 meV Im[Sigma]= 99.778643 meV Z= 1.697011 lam= -0.410729
-------------------------------------------------------------------
ik = 40 coord.: 0.1000000 0.1000000 0.1000000
-------------------------------------------------------------------
E( 2 )= -1.6086 eV Re[Sigma]= 21.599251 meV Im[Sigma]= 31.501771 meV Z= 3.072979 lam= -0.674583
E( 3 )= -1.0007 eV Re[Sigma]= 18.160265 meV Im[Sigma]= 89.072191 meV Z= 2.002926 lam= -0.500730
E( 4 )= -0.8121 eV Re[Sigma]= 49.239584 meV Im[Sigma]= 0.001777 meV Z= 0.764415 lam= 0.308191
E( 5 )= 1.7590 eV Re[Sigma]= -36.756860 meV Im[Sigma]= 36.434608 meV Z= 0.852104 lam= 0.173565
E( 6 )= 1.9711 eV Re[Sigma]= 65.772058 meV Im[Sigma]= 43.269064 meV Z= 0.695917 lam= 0.436953
-------------------------------------------------------------------
ik = 41 coord.: 0.0900000 0.0900000 0.0900000
-------------------------------------------------------------------
E( 2 )= -1.4616 eV Re[Sigma]= 15.642664 meV Im[Sigma]= 16.751989 meV Z= 0.774444 lam= 0.291249
E( 3 )= -0.9609 eV Re[Sigma]= 54.318325 meV Im[Sigma]= 140.618455 meV Z= -0.243525 lam= -5.106347
E( 4 )= -0.7924 eV Re[Sigma]= 54.042554 meV Im[Sigma]= 0.008887 meV Z= 0.746984 lam= 0.338716
E( 5 )= 1.7845 eV Re[Sigma]= 49.318864 meV Im[Sigma]= 53.120629 meV Z= 1.276622 lam= -0.216683
E( 6 )= 1.9385 eV Re[Sigma]= 45.204270 meV Im[Sigma]= 34.578466 meV Z= 0.610726 lam= 0.637396
-------------------------------------------------------------------
ik = 42 coord.: 0.0800000 0.0800000 0.0800000
-------------------------------------------------------------------
E( 2 )= -1.3258 eV Re[Sigma]= 3.074984 meV Im[Sigma]= 12.604141 meV Z= 1.397492 lam= -0.284433
E( 3 )= -0.9234 eV Re[Sigma]= 73.151831 meV Im[Sigma]= 77.413275 meV Z= 1.434562 lam= -0.302923
E( 4 )= -0.7764 eV Re[Sigma]= 58.854576 meV Im[Sigma]= 0.031936 meV Z= 0.728571 lam= 0.372549
E( 5 )= 1.8030 eV Re[Sigma]= 47.610968 meV Im[Sigma]= 38.015708 meV Z= 0.989461 lam= 0.010651
E( 6 )= 1.9094 eV Re[Sigma]= 27.642150 meV Im[Sigma]= 60.381883 meV Z= -1.236855 lam= -1.808502
-------------------------------------------------------------------
ik = 43 coord.: 0.0700000 0.0700000 0.0700000
-------------------------------------------------------------------
E( 2 )= -1.2021 eV Re[Sigma]= 1.195734 meV Im[Sigma]= 13.749651 meV Z= 0.477480 lam= 1.094327
E( 3 )= -0.8886 eV Re[Sigma]= 52.677934 meV Im[Sigma]= 67.422364 meV Z= 0.263746 lam= 2.791526
E( 4 )= -0.7637 eV Re[Sigma]= 66.484638 meV Im[Sigma]= 0.084611 meV Z= 0.705074 lam= 0.418292
E( 5 )= 1.8141 eV Re[Sigma]= 30.758581 meV Im[Sigma]= 52.207517 meV Z= -4.344972 lam= -1.230151
E( 6 )= 1.8839 eV Re[Sigma]= 31.722514 meV Im[Sigma]= 40.778985 meV Z= 1.078309 lam= -0.072622
-------------------------------------------------------------------
ik = 44 coord.: 0.0600000 0.0600000 0.0600000
-------------------------------------------------------------------
E( 2 )= -1.0917 eV Re[Sigma]= 1.314039 meV Im[Sigma]= 4.899954 meV Z= 0.354760 lam= 1.818804
E( 3 )= -0.8569 eV Re[Sigma]= 89.884846 meV Im[Sigma]= 154.378486 meV Z= -0.468281 lam= -3.135471
E( 4 )= -0.7541 eV Re[Sigma]= 74.570110 meV Im[Sigma]= 0.180544 meV Z= 0.679081 lam= 0.472578
E( 5 )= 1.8184 eV Re[Sigma]= 31.229174 meV Im[Sigma]= 14.770709 meV Z= 0.530486 lam= 0.885062
E( 6 )= 1.8617 eV Re[Sigma]= 20.299634 meV Im[Sigma]= 44.287246 meV Z= 1.291030 lam= -0.225424
-------------------------------------------------------------------
ik = 45 coord.: 0.0500000 0.0500000 0.0500000
-------------------------------------------------------------------
E( 2 )= -0.9957 eV Re[Sigma]= -7.335352 meV Im[Sigma]= 61.821178 meV Z= 1.396419 lam= -0.283883
E( 3 )= -0.8287 eV Re[Sigma]= 131.470485 meV Im[Sigma]= 230.703129 meV Z= -0.153734 lam= -7.504724
E( 4 )= -0.7473 eV Re[Sigma]= 85.931841 meV Im[Sigma]= 0.379377 meV Z= 0.647260 lam= 0.544975
E( 5 )= 1.8172 eV Re[Sigma]= 18.712013 meV Im[Sigma]= 37.224078 meV Z= 1.611227 lam= -0.379355
E( 6 )= 1.8430 eV Re[Sigma]= 15.543955 meV Im[Sigma]= 25.370210 meV Z= 0.641118 lam= 0.559774
-------------------------------------------------------------------
ik = 46 coord.: 0.0400000 0.0400000 0.0400000
-------------------------------------------------------------------
E( 2 )= -0.9150 eV Re[Sigma]= 17.310086 meV Im[Sigma]= 88.013777 meV Z= 0.489108 lam= 1.044536
E( 3 )= -0.8045 eV Re[Sigma]= 221.165415 meV Im[Sigma]= 78.883666 meV Z= 0.360678 lam= 1.772559
E( 4 )= -0.7430 eV Re[Sigma]= 99.119224 meV Im[Sigma]= 0.817692 meV Z= 0.611623 lam= 0.634994
E( 5 )= 1.8124 eV Re[Sigma]= 6.865859 meV Im[Sigma]= 38.665001 meV Z= 0.960056 lam= 0.041605
E( 6 )= 1.8273 eV Re[Sigma]= 27.936695 meV Im[Sigma]= 40.254323 meV Z= 1.050876 lam= -0.048413
-------------------------------------------------------------------
ik = 47 coord.: 0.0300000 0.0300000 0.0300000
-------------------------------------------------------------------
E( 2 )= -0.8506 eV Re[Sigma]= 96.991413 meV Im[Sigma]= 142.101128 meV Z= 0.448450 lam= 1.229901
E( 3 )= -0.7844 eV Re[Sigma]= 190.083256 meV Im[Sigma]= 2.903707 meV Z= 0.257911 lam= 2.877308
E( 4 )= -0.7412 eV Re[Sigma]= 117.073958 meV Im[Sigma]= 1.491965 meV Z= 0.570798 lam= 0.751932
E( 5 )= 1.8065 eV Re[Sigma]= 5.774358 meV Im[Sigma]= 22.315246 meV Z= 0.535329 lam= 0.868009
E( 6 )= 1.8147 eV Re[Sigma]= 15.463487 meV Im[Sigma]= 32.617054 meV Z= 1.434084 lam= -0.302691
-------------------------------------------------------------------
ik = 48 coord.: 0.0200000 0.0200000 0.0200000
-------------------------------------------------------------------
E( 2 )= -0.8031 eV Re[Sigma]= 248.290797 meV Im[Sigma]= 190.552679 meV Z= -0.422674 lam= -3.365890
E( 3 )= -0.7689 eV Re[Sigma]= 166.493734 meV Im[Sigma]= 4.935188 meV Z= 0.349407 lam= 1.861988
E( 4 )= -0.7419 eV Re[Sigma]= 138.522669 meV Im[Sigma]= 2.115478 meV Z= 0.521552 lam= 0.917354
E( 5 )= 1.8012 eV Re[Sigma]= -2.262299 meV Im[Sigma]= 14.523983 meV Z= 0.432504 lam= 1.312116
E( 6 )= 1.8054 eV Re[Sigma]= 6.607456 meV Im[Sigma]= 25.553274 meV Z= 0.521695 lam= 0.916829
-------------------------------------------------------------------
ik = 49 coord.: 0.0100000 0.0100000 0.0100000
-------------------------------------------------------------------
E( 2 )= -0.7720 eV Re[Sigma]= 228.656351 meV Im[Sigma]= 4.354225 meV Z= 0.239822 lam= 3.169758
E( 3 )= -0.7584 eV Re[Sigma]= 153.540272 meV Im[Sigma]= 8.609318 meV Z= 0.419467 lam= 1.383980
E( 4 )= -0.7457 eV Re[Sigma]= 166.523531 meV Im[Sigma]= 2.348985 meV Z= 0.446218 lam= 1.241055
E( 5 )= 1.7980 eV Re[Sigma]= 3.213923 meV Im[Sigma]= 48.982545 meV Z= 2.188474 lam= -0.543061
E( 6 )= 1.7999 eV Re[Sigma]= 11.707348 meV Im[Sigma]= 37.455930 meV Z= 1.022561 lam= -0.022063
-------------------------------------------------------------------
ik = 50 coord.: 0.0000000 0.0100000 0.0100000
-------------------------------------------------------------------
E( 2 )= -0.7678 eV Re[Sigma]= 213.593196 meV Im[Sigma]= 2.524526 meV Z= 0.310245 lam= 2.223257
E( 3 )= -0.7567 eV Re[Sigma]= 150.233277 meV Im[Sigma]= 6.199399 meV Z= 0.464220 lam= 1.154152
E( 4 )= -0.7567 eV Re[Sigma]= 150.233277 meV Im[Sigma]= 6.199399 meV Z= 0.464220 lam= 1.154152
E( 5 )= 1.7944 eV Re[Sigma]= 11.504979 meV Im[Sigma]= 6.760694 meV Z= 0.539018 lam= 0.855227
E( 6 )= 1.8041 eV Re[Sigma]= 7.068541 meV Im[Sigma]= 71.294153 meV Z= -1.044788 lam= -1.957132
-------------------------------------------------------------------
ik = 51 coord.: 0.0000000 0.0200000 0.0200000
-------------------------------------------------------------------
E( 2 )= -0.8072 eV Re[Sigma]= 267.952361 meV Im[Sigma]= 2.670739 meV Z= 0.174110 lam= 4.743494
E( 3 )= -0.7635 eV Re[Sigma]= 107.567533 meV Im[Sigma]= 2.551074 meV Z= 0.520664 lam= 0.920623
E( 4 )= -0.7635 eV Re[Sigma]= 125.549745 meV Im[Sigma]= 1.038614 meV Z= 0.492590 lam= 1.030087
E( 5 )= 1.7833 eV Re[Sigma]= 21.646801 meV Im[Sigma]= 11.167203 meV Z= 0.647770 lam= 0.543758
E( 6 )= 1.8224 eV Re[Sigma]= -9.151514 meV Im[Sigma]= 35.053050 meV Z= 0.413127 lam= 1.420564
-------------------------------------------------------------------
ik = 52 coord.: 0.0000000 0.0300000 0.0300000
-------------------------------------------------------------------
E( 2 )= -0.8714 eV Re[Sigma]= 71.811911 meV Im[Sigma]= 286.578580 meV Z= -20.992941 lam= -1.047635
E( 3 )= -0.7756 eV Re[Sigma]= 84.315024 meV Im[Sigma]= 0.460153 meV Z= 0.577425 lam= 0.731826
E( 4 )= -0.7755 eV Re[Sigma]= 94.183270 meV Im[Sigma]= 0.246324 meV Z= 0.570480 lam= 0.752910
E( 5 )= 1.7650 eV Re[Sigma]= 25.420627 meV Im[Sigma]= 22.080583 meV Z= 0.776927 lam= 0.287122
E( 6 )= 1.8535 eV Re[Sigma]= 43.437521 meV Im[Sigma]= 53.840129 meV Z= 0.771166 lam= 0.296737
-------------------------------------------------------------------
ik = 53 coord.: 0.0000000 0.0400000 0.0400000
-------------------------------------------------------------------
E( 2 )= -0.9580 eV Re[Sigma]= -27.341954 meV Im[Sigma]= 258.637771 meV Z= -0.150860 lam= -7.628641
E( 3 )= -0.7935 eV Re[Sigma]= 65.555143 meV Im[Sigma]= 0.082816 meV Z= 0.641732 lam= 0.558283
E( 4 )= -0.7935 eV Re[Sigma]= 65.399251 meV Im[Sigma]= 0.088330 meV Z= 0.645801 lam= 0.548465
E( 5 )= 1.7395 eV Re[Sigma]= 17.798235 meV Im[Sigma]= 29.232093 meV Z= 1.016802 lam= -0.016525
E( 6 )= 1.8979 eV Re[Sigma]= 42.634303 meV Im[Sigma]= 26.902880 meV Z= 1.864135 lam= -0.463558
-------------------------------------------------------------------
ik = 54 coord.: 0.0000000 0.0500000 0.0500000
-------------------------------------------------------------------
E( 2 )= -1.0645 eV Re[Sigma]= -5.511132 meV Im[Sigma]= 214.665665 meV Z= -0.164858 lam= -7.065844
E( 3 )= -0.8185 eV Re[Sigma]= 46.450365 meV Im[Sigma]= 0.023716 meV Z= 0.705046 lam= 0.418348
E( 4 )= -0.8184 eV Re[Sigma]= 45.933969 meV Im[Sigma]= 0.026324 meV Z= 0.705884 lam= 0.416663
E( 5 )= 1.7072 eV Re[Sigma]= 25.588976 meV Im[Sigma]= 10.769244 meV Z= 0.746177 lam= 0.340165
E( 6 )= 1.9564 eV Re[Sigma]= 37.384397 meV Im[Sigma]= 11.463963 meV Z= 0.651639 lam= 0.534591
-------------------------------------------------------------------
ik = 55 coord.: 0.0000000 0.0600000 0.0600000
-------------------------------------------------------------------
E( 2 )= -1.1881 eV Re[Sigma]= -29.016922 meV Im[Sigma]= 4.866053 meV Z= 0.239127 lam= 3.181872
E( 3 )= -0.8513 eV Re[Sigma]= 30.705758 meV Im[Sigma]= 0.004706 meV Z= 0.759486 lam= 0.316681
E( 4 )= -0.8512 eV Re[Sigma]= 29.597799 meV Im[Sigma]= 0.005889 meV Z= 0.759552 lam= 0.316566
E( 5 )= 1.6682 eV Re[Sigma]= 35.016599 meV Im[Sigma]= 17.641222 meV Z= 0.796393 lam= 0.255662
E( 6 )= 2.0299 eV Re[Sigma]= 33.147559 meV Im[Sigma]= 4.943417 meV Z= 0.833044 lam= 0.200416
-------------------------------------------------------------------
ik = 56 coord.: 0.0000000 0.0700000 0.0700000
-------------------------------------------------------------------
E( 2 )= -1.3258 eV Re[Sigma]= -34.905481 meV Im[Sigma]= 31.302158 meV Z= 0.992259 lam= 0.007801
E( 3 )= -0.8929 eV Re[Sigma]= 19.902415 meV Im[Sigma]= 0.000527 meV Z= 0.803487 lam= 0.244575
E( 4 )= -0.8928 eV Re[Sigma]= 18.718730 meV Im[Sigma]= 0.000861 meV Z= 0.803179 lam= 0.245053
E( 5 )= 1.6229 eV Re[Sigma]= 28.433626 meV Im[Sigma]= 6.956126 meV Z= 0.897903 lam= 0.113706
E( 6 )= 2.1187 eV Re[Sigma]= 29.243395 meV Im[Sigma]= 1.005652 meV Z= 0.820902 lam= 0.218172
-------------------------------------------------------------------
ik = 57 coord.: 0.0000000 0.0800000 0.0800000
-------------------------------------------------------------------
E( 2 )= -1.4752 eV Re[Sigma]= 6.469819 meV Im[Sigma]= 0.019244 meV Z= 0.573918 lam= 0.742408
E( 3 )= -0.9438 eV Re[Sigma]= 11.244447 meV Im[Sigma]= 0.000033 meV Z= 0.840394 lam= 0.189918
E( 4 )= -0.9437 eV Re[Sigma]= 10.028217 meV Im[Sigma]= 0.000078 meV Z= 0.840018 lam= 0.190451
E( 5 )= 1.5716 eV Re[Sigma]= 38.617246 meV Im[Sigma]= 31.683720 meV Z= -6.333242 lam= -1.157897
E( 6 )= 2.2233 eV Re[Sigma]= 25.233694 meV Im[Sigma]= 1.756812 meV Z= 0.886314 lam= 0.128268
-------------------------------------------------------------------
ik = 58 coord.: 0.0000000 0.0900000 0.0900000
-------------------------------------------------------------------
E( 2 )= -1.6336 eV Re[Sigma]= -28.802519 meV Im[Sigma]= 2.052340 meV Z= 0.499842 lam= 1.000630
E( 3 )= -1.0044 eV Re[Sigma]= 4.300130 meV Im[Sigma]= 0.000001 meV Z= 0.872441 lam= 0.146209
E( 4 )= -1.0043 eV Re[Sigma]= 3.127578 meV Im[Sigma]= 0.000004 meV Z= 0.871944 lam= 0.146862
E( 5 )= 1.5146 eV Re[Sigma]= 33.747699 meV Im[Sigma]= 0.893453 meV Z= 0.796807 lam= 0.255009
E( 6 )= 2.3435 eV Re[Sigma]= 19.661480 meV Im[Sigma]= 4.038998 meV Z= 0.899503 lam= 0.111725
-------------------------------------------------------------------
ik = 59 coord.: 0.0000000 0.1000000 0.1000000
-------------------------------------------------------------------
E( 2 )= -1.7991 eV Re[Sigma]= 5.069307 meV Im[Sigma]= 0.356944 meV Z= 0.665809 lam= 0.501931
E( 3 )= -1.0746 eV Re[Sigma]= -1.312630 meV Im[Sigma]= 0.000000 meV Z= 0.903683 lam= 0.106582
E( 4 )= -1.0745 eV Re[Sigma]= -2.332954 meV Im[Sigma]= 0.000000 meV Z= 0.902868 lam= 0.107582
E( 5 )= 1.4526 eV Re[Sigma]= 27.122571 meV Im[Sigma]= 0.335688 meV Z= 0.767556 lam= 0.302837
E( 6 )= 2.4789 eV Re[Sigma]= 19.887779 meV Im[Sigma]= 0.570001 meV Z= 0.914955 lam= 0.092949
-------------------------------------------------------------------
ik = 60 coord.: 0.0000000 0.1100000 0.1100000
-------------------------------------------------------------------
E( 2 )= -1.9696 eV Re[Sigma]= -24.153974 meV Im[Sigma]= 54.125473 meV Z= 1.974794 lam= -0.493618
E( 3 )= -1.1541 eV Re[Sigma]= -5.856204 meV Im[Sigma]= 0.000000 meV Z= 0.948371 lam= 0.054440
E( 4 )= -1.1540 eV Re[Sigma]= -6.316904 meV Im[Sigma]= 0.000000 meV Z= 0.946509 lam= 0.056514
E( 5 )= 1.3859 eV Re[Sigma]= 19.133133 meV Im[Sigma]= 6.865373 meV Z= 0.763733 lam= 0.309359
E( 6 )= 2.6286 eV Re[Sigma]= 14.993787 meV Im[Sigma]= 2.666380 meV Z= 0.951289 lam= 0.051206
-------------------------------------------------------------------
ik = 61 coord.: 0.0000000 0.1200000 0.1200000
-------------------------------------------------------------------
E( 2 )= -2.1436 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.2423 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.2422 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.3151 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.7917 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 62 coord.: 0.0000000 0.1300000 0.1300000
-------------------------------------------------------------------
E( 2 )= -2.3197 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.3384 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.3383 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.2406 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.7875 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 63 coord.: 0.0000000 0.1400000 0.1400000
-------------------------------------------------------------------
E( 2 )= -2.4968 eV Re[Sigma]= 4.138386 meV Im[Sigma]= 0.293923 meV Z= 0.667802 lam= 0.497450
E( 3 )= -1.4413 eV Re[Sigma]= -3.471824 meV Im[Sigma]= 0.000000 meV Z= 0.919064 lam= 0.088063
E( 4 )= -1.4412 eV Re[Sigma]= -6.325707 meV Im[Sigma]= 0.000000 meV Z= 0.914914 lam= 0.092999
E( 5 )= 1.1632 eV Re[Sigma]= 40.228163 meV Im[Sigma]= 10.968500 meV Z= 0.834982 lam= 0.197631
E( 6 )= 2.7638 eV Re[Sigma]= 18.133379 meV Im[Sigma]= 0.001447 meV Z= 0.991758 lam= 0.008310
-------------------------------------------------------------------
ik = 64 coord.: 0.0000000 0.1500000 0.1500000
-------------------------------------------------------------------
E( 2 )= -2.6738 eV Re[Sigma]= -6.275882 meV Im[Sigma]= 0.414607 meV Z= 0.592742 lam= 0.687075
E( 3 )= -1.5499 eV Re[Sigma]= -3.187684 meV Im[Sigma]= 0.000000 meV Z= 0.923200 lam= 0.083189
E( 4 )= -1.5498 eV Re[Sigma]= -6.183102 meV Im[Sigma]= 0.000000 meV Z= 0.918139 lam= 0.089159
E( 5 )= 1.0834 eV Re[Sigma]= 44.126015 meV Im[Sigma]= 4.628551 meV Z= 0.510186 lam= 0.960068
E( 6 )= 2.7303 eV Re[Sigma]= 18.461451 meV Im[Sigma]= 0.003793 meV Z= 0.991661 lam= 0.008409
-------------------------------------------------------------------
ik = 65 coord.: 0.0000000 0.1600000 0.1600000
-------------------------------------------------------------------
E( 2 )= -2.8503 eV Re[Sigma]= -3.694967 meV Im[Sigma]= 6.880492 meV Z= 0.498618 lam= 1.005545
E( 3 )= -1.6630 eV Re[Sigma]= -2.530197 meV Im[Sigma]= 0.000000 meV Z= 0.925986 lam= 0.079930
E( 4 )= -1.6629 eV Re[Sigma]= -5.591660 meV Im[Sigma]= 0.000000 meV Z= 0.919917 lam= 0.087054
E( 5 )= 1.0018 eV Re[Sigma]= 54.149671 meV Im[Sigma]= 43.129895 meV Z= -6.527883 lam= -1.153189
E( 6 )= 2.6871 eV Re[Sigma]= 18.982073 meV Im[Sigma]= 0.002763 meV Z= 0.991111 lam= 0.008968
-------------------------------------------------------------------
ik = 66 coord.: 0.0000000 0.1700000 0.1700000
-------------------------------------------------------------------
E( 2 )= -3.0254 eV Re[Sigma]= 2.734454 meV Im[Sigma]= 46.940794 meV Z= 0.338593 lam= 1.953401
E( 3 )= -1.7794 eV Re[Sigma]= -1.520287 meV Im[Sigma]= 0.000000 meV Z= 0.927540 lam= 0.078121
E( 4 )= -1.7793 eV Re[Sigma]= -4.570785 meV Im[Sigma]= 0.000000 meV Z= 0.920322 lam= 0.086576
E( 5 )= 0.9190 eV Re[Sigma]= 49.022093 meV Im[Sigma]= 18.861682 meV Z= 0.540243 lam= 0.851020
E( 6 )= 2.6347 eV Re[Sigma]= 19.761016 meV Im[Sigma]= 0.001652 meV Z= 0.989918 lam= 0.010185
-------------------------------------------------------------------
ik = 67 coord.: 0.0000000 0.1800000 0.1800000
-------------------------------------------------------------------
E( 2 )= -3.1991 eV Re[Sigma]= 14.034519 meV Im[Sigma]= 156.554370 meV Z= -0.353074 lam= -3.832271
E( 3 )= -1.8978 eV Re[Sigma]= -0.153931 meV Im[Sigma]= 0.000000 meV Z= 0.927901 lam= 0.077701
E( 4 )= -1.8976 eV Re[Sigma]= -3.108583 meV Im[Sigma]= 0.000000 meV Z= 0.919332 lam= 0.087746
E( 5 )= 0.8358 eV Re[Sigma]= 46.051724 meV Im[Sigma]= 36.093682 meV Z= 0.672718 lam= 0.486506
E( 6 )= 2.5736 eV Re[Sigma]= 20.960946 meV Im[Sigma]= 0.000950 meV Z= 0.986744 lam= 0.013434
-------------------------------------------------------------------
ik = 68 coord.: 0.0000000 0.1900000 0.1900000
-------------------------------------------------------------------
E( 2 )= -3.3709 eV Re[Sigma]= -80.458095 meV Im[Sigma]= 0.000000 meV Z= 0.695792 lam= 0.437210
E( 3 )= -2.0169 eV Re[Sigma]= 1.599592 meV Im[Sigma]= 0.000000 meV Z= 0.927007 lam= 0.078740
E( 4 )= -2.0167 eV Re[Sigma]= -1.159141 meV Im[Sigma]= 0.000000 meV Z= 0.916805 lam= 0.090744
E( 5 )= 0.7529 eV Re[Sigma]= 49.612105 meV Im[Sigma]= 63.882085 meV Z= 1.374588 lam= -0.272509
E( 6 )= 2.5046 eV Re[Sigma]= 23.917342 meV Im[Sigma]= 0.018803 meV Z= 0.941093 lam= 0.062594
-------------------------------------------------------------------
ik = 69 coord.: 0.0000000 0.2000000 0.2000000
-------------------------------------------------------------------
E( 2 )= -3.5409 eV Re[Sigma]= -49.326357 meV Im[Sigma]= 0.000000 meV Z= 0.881862 lam= 0.133965
E( 3 )= -2.1354 eV Re[Sigma]= 3.610357 meV Im[Sigma]= 0.000000 meV Z= 0.925072 lam= 0.080997
E( 4 )= -2.1353 eV Re[Sigma]= 1.103999 meV Im[Sigma]= 0.000000 meV Z= 0.913443 lam= 0.094759
E( 5 )= 0.6708 eV Re[Sigma]= -31.293348 meV Im[Sigma]= 97.597542 meV Z= -3.326234 lam= -1.300640
E( 6 )= 2.4286 eV Re[Sigma]= 24.008315 meV Im[Sigma]= 0.063588 meV Z= 0.906144 lam= 0.103578
-------------------------------------------------------------------
ik = 70 coord.: 0.0000000 0.2100000 0.2100000
-------------------------------------------------------------------
E( 2 )= -3.7091 eV Re[Sigma]= -42.317290 meV Im[Sigma]= 0.000000 meV Z= 0.884825 lam= 0.130167
E( 3 )= -2.2522 eV Re[Sigma]= 6.382851 meV Im[Sigma]= 0.000000 meV Z= 0.920842 lam= 0.085963
E( 4 )= -2.2521 eV Re[Sigma]= 4.288107 meV Im[Sigma]= 0.000000 meV Z= 0.906783 lam= 0.102799
E( 5 )= 0.5903 eV Re[Sigma]= -5.775514 meV Im[Sigma]= 1.332071 meV Z= 0.674637 lam= 0.482280
E( 6 )= 2.3463 eV Re[Sigma]= 24.570312 meV Im[Sigma]= 0.144587 meV Z= 0.903462 lam= 0.106853
-------------------------------------------------------------------
ik = 71 coord.: 0.0000000 0.2200000 0.2200000
-------------------------------------------------------------------
E( 2 )= -3.8758 eV Re[Sigma]= -43.718800 meV Im[Sigma]= 0.198353 meV Z= 0.761663 lam= 0.312916
E( 3 )= -2.3661 eV Re[Sigma]= 9.930651 meV Im[Sigma]= 0.000000 meV Z= 0.913911 lam= 0.094198
E( 4 )= -2.3659 eV Re[Sigma]= 8.438885 meV Im[Sigma]= 0.000000 meV Z= 0.896712 lam= 0.115186
E( 5 )= 0.5121 eV Re[Sigma]= 10.882143 meV Im[Sigma]= 5.302913 meV Z= 1.001316 lam= -0.001315
E( 6 )= 2.2590 eV Re[Sigma]= 25.149673 meV Im[Sigma]= 0.019941 meV Z= 0.911325 lam= 0.097304
-------------------------------------------------------------------
ik = 72 coord.: 0.0000000 0.2300000 0.2300000
-------------------------------------------------------------------
E( 2 )= -4.0412 eV Re[Sigma]= -28.534165 meV Im[Sigma]= 30.591127 meV Z= -11.600716 lam= -1.086202
E( 3 )= -2.4759 eV Re[Sigma]= 14.641737 meV Im[Sigma]= 0.000000 meV Z= 0.902537 lam= 0.107988
E( 4 )= -2.4757 eV Re[Sigma]= 14.014917 meV Im[Sigma]= 0.000000 meV Z= 0.881197 lam= 0.134821
E( 5 )= 0.4369 eV Re[Sigma]= 22.280592 meV Im[Sigma]= 0.647011 meV Z= 0.790232 lam= 0.265452
E( 6 )= 2.1677 eV Re[Sigma]= 25.822837 meV Im[Sigma]= 0.004627 meV Z= 0.915244 lam= 0.092605
-------------------------------------------------------------------
ik = 73 coord.: 0.0000000 0.2400000 0.2400000
-------------------------------------------------------------------
E( 2 )= -4.2057 eV Re[Sigma]= -27.878798 meV Im[Sigma]= 2.664990 meV Z= 0.690935 lam= 0.447314
E( 3 )= -2.5806 eV Re[Sigma]= 21.354585 meV Im[Sigma]= 0.000000 meV Z= 0.882335 lam= 0.133356
E( 4 )= -2.5804 eV Re[Sigma]= 21.968914 meV Im[Sigma]= 0.000000 meV Z= 0.855522 lam= 0.168876
E( 5 )= 0.3653 eV Re[Sigma]= 33.475754 meV Im[Sigma]= 4.986706 meV Z= 1.009491 lam= -0.009402
E( 6 )= 2.0734 eV Re[Sigma]= 26.672803 meV Im[Sigma]= 1.025399 meV Z= 0.910189 lam= 0.098673
-------------------------------------------------------------------
ik = 74 coord.: 0.0000000 0.2500000 0.2500000
-------------------------------------------------------------------
E( 2 )= -4.3697 eV Re[Sigma]= -26.286701 meV Im[Sigma]= 11.550929 meV Z= 0.795968 lam= 0.256331
E( 3 )= -2.6792 eV Re[Sigma]= 32.851340 meV Im[Sigma]= 0.000000 meV Z= 0.832828 lam= 0.200727
E( 4 )= -2.6791 eV Re[Sigma]= 35.277971 meV Im[Sigma]= 0.000000 meV Z= 0.799963 lam= 0.250058
E( 5 )= 0.2979 eV Re[Sigma]= 56.261572 meV Im[Sigma]= 8.726033 meV Z= 0.632717 lam= 0.580485
E( 6 )= 1.9774 eV Re[Sigma]= 34.101282 meV Im[Sigma]= 5.116564 meV Z= 1.076676 lam= -0.071216
-------------------------------------------------------------------
ik = 75 coord.: 0.0000000 0.2600000 0.2600000
-------------------------------------------------------------------
E( 2 )= -4.5336 eV Re[Sigma]= -32.175206 meV Im[Sigma]= 16.110321 meV Z= 0.846382 lam= 0.181500
E( 3 )= -2.7709 eV Re[Sigma]= 34.573328 meV Im[Sigma]= 6.586058 meV Z= 0.545016 lam= 0.834808
E( 4 )= -2.7708 eV Re[Sigma]= 3.531958 meV Im[Sigma]= 25.481314 meV Z= 0.385761 lam= 1.592280
E( 5 )= 0.2355 eV Re[Sigma]= 79.952235 meV Im[Sigma]= 75.252619 meV Z= -1.158234 lam= -1.863384
E( 6 )= 1.8806 eV Re[Sigma]= 35.632001 meV Im[Sigma]= 0.040370 meV Z= 0.857674 lam= 0.165944
-------------------------------------------------------------------
ik = 76 coord.: 0.0000000 0.2700000 0.2700000
-------------------------------------------------------------------
E( 2 )= -4.6980 eV Re[Sigma]= -13.678675 meV Im[Sigma]= 21.696809 meV Z= 0.718252 lam= 0.392268
E( 3 )= -2.8548 eV Re[Sigma]= 49.349331 meV Im[Sigma]= 12.516602 meV Z= 0.503918 lam= 0.984451
E( 4 )= -2.8547 eV Re[Sigma]= 48.980885 meV Im[Sigma]= 75.882783 meV Z= 0.486696 lam= 1.054672
E( 5 )= 0.1784 eV Re[Sigma]= 5.659155 meV Im[Sigma]= 102.627247 meV Z= -0.681173 lam= -2.468055
E( 6 )= 1.7842 eV Re[Sigma]= 41.142622 meV Im[Sigma]= 2.366696 meV Z= 0.878926 lam= 0.137752
-------------------------------------------------------------------
ik = 77 coord.: 0.0000000 0.2800000 0.2800000
-------------------------------------------------------------------
E( 2 )= -4.8631 eV Re[Sigma]= -8.873574 meV Im[Sigma]= 47.477517 meV Z= 8.773497 lam= -0.886020
E( 3 )= -2.9304 eV Re[Sigma]= 89.640833 meV Im[Sigma]= 13.020425 meV Z= 0.297772 lam= 2.358274
E( 4 )= -2.9303 eV Re[Sigma]= 86.074048 meV Im[Sigma]= 80.738473 meV Z= 0.336615 lam= 1.970749
E( 5 )= 0.1273 eV Re[Sigma]= -6.157988 meV Im[Sigma]= 48.230249 meV Z= 0.474410 lam= 1.107882
E( 6 )= 1.6890 eV Re[Sigma]= 46.806561 meV Im[Sigma]= 0.716950 meV Z= 0.850145 lam= 0.176270
-------------------------------------------------------------------
ik = 78 coord.: 0.0000000 0.2900000 0.2900000
-------------------------------------------------------------------
E( 2 )= -5.0296 eV Re[Sigma]= -16.912328 meV Im[Sigma]= 72.463833 meV Z= 0.785003 lam= 0.273881
E( 3 )= -2.9971 eV Re[Sigma]= 8.770804 meV Im[Sigma]= 114.040091 meV Z= 0.820708 lam= 0.218460
E( 4 )= -2.9970 eV Re[Sigma]= 4.794160 meV Im[Sigma]= 188.960169 meV Z= 1.094010 lam= -0.085932
E( 5 )= 0.0825 eV Re[Sigma]= -13.793427 meV Im[Sigma]= 38.330769 meV Z= 0.511767 lam= 0.954013
E( 6 )= 1.5960 eV Re[Sigma]= 48.623536 meV Im[Sigma]= 0.605315 meV Z= 0.831659 lam= 0.202416
-------------------------------------------------------------------
ik = 79 coord.: 0.0000000 0.3000000 0.3000000
-------------------------------------------------------------------
E( 2 )= -5.1976 eV Re[Sigma]= -73.757707 meV Im[Sigma]= 0.001802 meV Z= 0.614940 lam= 0.626174
E( 3 )= -3.0545 eV Re[Sigma]= -8.685822 meV Im[Sigma]= 111.286870 meV Z= 1.060731 lam= -0.057254
E( 4 )= -3.0545 eV Re[Sigma]= -24.303124 meV Im[Sigma]= 210.604661 meV Z= 7.966339 lam= -0.874472
E( 5 )= 0.0443 eV Re[Sigma]= -19.354396 meV Im[Sigma]= 23.052958 meV Z= 1.180062 lam= -0.152587
E( 6 )= 1.5058 eV Re[Sigma]= 54.957629 meV Im[Sigma]= 1.275242 meV Z= 0.833116 lam= 0.200313
-------------------------------------------------------------------
ik = 80 coord.: 0.0000000 0.3100000 0.3100000
-------------------------------------------------------------------
E( 2 )= -5.3674 eV Re[Sigma]= -44.153474 meV Im[Sigma]= 0.000690 meV Z= 0.887916 lam= 0.126233
E( 3 )= -3.1024 eV Re[Sigma]= -17.783701 meV Im[Sigma]= 122.310306 meV Z= 3.119985 lam= -0.679486
E( 4 )= -3.1023 eV Re[Sigma]= -64.635878 meV Im[Sigma]= 244.258078 meV Z= -0.780496 lam= -2.281237
E( 5 )= 0.0130 eV Re[Sigma]= -10.422461 meV Im[Sigma]= 8.936881 meV Z= 0.649134 lam= 0.540514
E( 6 )= 1.4191 eV Re[Sigma]= 58.531696 meV Im[Sigma]= 1.043673 meV Z= 0.804755 lam= 0.242614
-------------------------------------------------------------------
ik = 81 coord.: 0.0000000 0.3200000 0.3200000
-------------------------------------------------------------------
E( 2 )= -5.5393 eV Re[Sigma]= -35.964616 meV Im[Sigma]= 0.000175 meV Z= 0.927441 lam= 0.078235
E( 3 )= -3.1406 eV Re[Sigma]= 11.800838 meV Im[Sigma]= 141.292452 meV Z= -1.192784 lam= -1.838375
E( 4 )= -3.1406 eV Re[Sigma]= -56.897591 meV Im[Sigma]= 225.591773 meV Z= -1.747047 lam= -1.572394
E( 5 )= -0.0114 eV Re[Sigma]= 5.594411 meV Im[Sigma]= 7.731079 meV Z= 0.674793 lam= 0.481936
E( 6 )= 1.3365 eV Re[Sigma]= 68.139214 meV Im[Sigma]= 1.038325 meV Z= 0.761556 lam= 0.313101
-------------------------------------------------------------------
ik = 82 coord.: 0.0000000 0.3300000 0.3300000
-------------------------------------------------------------------
E( 2 )= -5.7131 eV Re[Sigma]= -31.784576 meV Im[Sigma]= 0.000009 meV Z= 0.939811 lam= 0.064043
E( 3 )= -3.1692 eV Re[Sigma]= -31.013699 meV Im[Sigma]= 163.349827 meV Z= 0.989202 lam= 0.010916
E( 4 )= -3.1692 eV Re[Sigma]= -31.013699 meV Im[Sigma]= 163.349827 meV Z= 0.989202 lam= 0.010916
E( 5 )= -0.0289 eV Re[Sigma]= 7.933882 meV Im[Sigma]= 12.469037 meV Z= 0.815980 lam= 0.225521
E( 6 )= 1.2583 eV Re[Sigma]= 76.176965 meV Im[Sigma]= 4.915218 meV Z= 0.747853 lam= 0.337161
-------------------------------------------------------------------
ik = 83 coord.: 0.0000000 0.3400000 0.3400000
-------------------------------------------------------------------
E( 2 )= -5.8890 eV Re[Sigma]= -29.275236 meV Im[Sigma]= 0.000029 meV Z= 0.944755 lam= 0.058475
E( 3 )= -3.1885 eV Re[Sigma]= -62.797077 meV Im[Sigma]= 170.901877 meV Z= 0.719820 lam= 0.389235
E( 4 )= -3.1885 eV Re[Sigma]= -62.797077 meV Im[Sigma]= 170.901877 meV Z= 0.719820 lam= 0.389235
E( 5 )= -0.0398 eV Re[Sigma]= 10.474689 meV Im[Sigma]= 10.545871 meV Z= 0.793421 lam= 0.260365
E( 6 )= 1.1848 eV Re[Sigma]= 73.252238 meV Im[Sigma]= 41.008353 meV Z= -2.251183 lam= -1.444211
-------------------------------------------------------------------
ik = 84 coord.: 0.0000000 0.3500000 0.3500000
-------------------------------------------------------------------
E( 2 )= -6.0667 eV Re[Sigma]= -27.588588 meV Im[Sigma]= 0.000166 meV Z= 0.946882 lam= 0.056098
E( 3 )= -3.1989 eV Re[Sigma]= -122.079924 meV Im[Sigma]= 217.494244 meV Z= -1.155959 lam= -1.865082
E( 4 )= -3.1989 eV Re[Sigma]= -24.800386 meV Im[Sigma]= 148.191754 meV Z= -1.577643 lam= -1.633857
E( 5 )= -0.0443 eV Re[Sigma]= 14.149801 meV Im[Sigma]= 4.392139 meV Z= 0.647491 lam= 0.544423
E( 6 )= 1.1162 eV Re[Sigma]= 82.193063 meV Im[Sigma]= 19.172040 meV Z= 1.758868 lam= -0.431453
-------------------------------------------------------------------
ik = 85 coord.: 0.0000000 0.3600000 0.3600000
-------------------------------------------------------------------
E( 2 )= -6.2459 eV Re[Sigma]= -26.268435 meV Im[Sigma]= 0.000446 meV Z= 0.947325 lam= 0.055604
E( 3 )= -3.2008 eV Re[Sigma]= -140.998467 meV Im[Sigma]= 258.709123 meV Z= -0.518565 lam= -2.928400
E( 4 )= -3.2008 eV Re[Sigma]= -28.118561 meV Im[Sigma]= 142.730178 meV Z= -2.648063 lam= -1.377634
E( 5 )= -0.0428 eV Re[Sigma]= 16.483513 meV Im[Sigma]= 1.717063 meV Z= 0.619834 lam= 0.613335
E( 6 )= 1.0525 eV Re[Sigma]= 78.720310 meV Im[Sigma]= 80.466709 meV Z= -0.411489 lam= -3.430199
-------------------------------------------------------------------
ik = 86 coord.: 0.0000000 0.3700000 0.3700000
-------------------------------------------------------------------
E( 2 )= -6.4264 eV Re[Sigma]= -25.220116 meV Im[Sigma]= 0.000994 meV Z= 0.947134 lam= 0.055817
E( 3 )= -3.1951 eV Re[Sigma]= -63.858599 meV Im[Sigma]= 240.307100 meV Z= -0.859686 lam= -2.163215
E( 4 )= -3.1950 eV Re[Sigma]= -21.368951 meV Im[Sigma]= 110.424446 meV Z= 1.601345 lam= -0.375525
E( 5 )= -0.0361 eV Re[Sigma]= 16.122819 meV Im[Sigma]= 0.940770 meV Z= 0.653130 lam= 0.531089
E( 6 )= 0.9937 eV Re[Sigma]= 75.294810 meV Im[Sigma]= 43.457780 meV Z= 8.422320 lam= -0.881268
-------------------------------------------------------------------
ik = 87 coord.: 0.0000000 0.3800000 0.3800000
-------------------------------------------------------------------
E( 2 )= -6.6077 eV Re[Sigma]= -24.022029 meV Im[Sigma]= 0.002063 meV Z= 0.945727 lam= 0.057388
E( 3 )= -3.1825 eV Re[Sigma]= -54.881464 meV Im[Sigma]= 161.096732 meV Z= 0.538039 lam= 0.858603
E( 4 )= -3.1824 eV Re[Sigma]= -29.486954 meV Im[Sigma]= 87.482211 meV Z= 0.500176 lam= 0.999296
E( 5 )= -0.0246 eV Re[Sigma]= 13.811478 meV Im[Sigma]= 0.400446 meV Z= 0.691073 lam= 0.447025
E( 6 )= 0.9398 eV Re[Sigma]= 63.202310 meV Im[Sigma]= 25.790516 meV Z= 0.767971 lam= 0.302132
-------------------------------------------------------------------
ik = 88 coord.: 0.0000000 0.3900000 0.3900000
-------------------------------------------------------------------
E( 2 )= -6.7894 eV Re[Sigma]= -22.894968 meV Im[Sigma]= 0.004106 meV Z= 0.943597 lam= 0.059775
E( 3 )= -3.1641 eV Re[Sigma]= -19.840561 meV Im[Sigma]= 144.993950 meV Z= -3.282604 lam= -1.304636
E( 4 )= -3.1640 eV Re[Sigma]= -4.995673 meV Im[Sigma]= 80.624051 meV Z= 1.367532 lam= -0.268755
E( 5 )= -0.0092 eV Re[Sigma]= 10.552229 meV Im[Sigma]= 0.048820 meV Z= 0.715692 lam= 0.397248
E( 6 )= 0.8905 eV Re[Sigma]= 88.205093 meV Im[Sigma]= 36.633335 meV Z= 0.530231 lam= 0.885970
-------------------------------------------------------------------
ik = 89 coord.: 0.0000000 0.4000000 0.4000000
-------------------------------------------------------------------
E( 2 )= -6.9711 eV Re[Sigma]= -21.689446 meV Im[Sigma]= 0.008051 meV Z= 0.940037 lam= 0.063788
E( 3 )= -3.1410 eV Re[Sigma]= -40.757480 meV Im[Sigma]= 119.034688 meV Z= -3.002263 lam= -1.333082
E( 4 )= -3.1409 eV Re[Sigma]= -27.735093 meV Im[Sigma]= 98.678381 meV Z= -0.780855 lam= -2.280647
E( 5 )= 0.0093 eV Re[Sigma]= 6.721085 meV Im[Sigma]= 0.049109 meV Z= 0.713518 lam= 0.401506
E( 6 )= 0.8458 eV Re[Sigma]= 65.580270 meV Im[Sigma]= 26.339941 meV Z= 0.665440 lam= 0.502764
-------------------------------------------------------------------
ik = 90 coord.: 0.0000000 0.4100000 0.4100000
-------------------------------------------------------------------
E( 2 )= -7.1521 eV Re[Sigma]= -20.058574 meV Im[Sigma]= 0.016362 meV Z= 0.934213 lam= 0.070420
E( 3 )= -3.1145 eV Re[Sigma]= -37.290910 meV Im[Sigma]= 66.067837 meV Z= 0.392523 lam= 1.547620
E( 4 )= -3.1143 eV Re[Sigma]= -19.328044 meV Im[Sigma]= 38.252237 meV Z= 0.476374 lam= 1.099189
E( 5 )= 0.0301 eV Re[Sigma]= 1.138101 meV Im[Sigma]= 1.320893 meV Z= 0.691755 lam= 0.445599
E( 6 )= 0.8054 eV Re[Sigma]= 87.231406 meV Im[Sigma]= 50.378805 meV Z= 0.703284 lam= 0.421901
-------------------------------------------------------------------
ik = 91 coord.: 0.0000000 0.4200000 0.4200000
-------------------------------------------------------------------
E( 2 )= -7.3320 eV Re[Sigma]= -18.036696 meV Im[Sigma]= 0.036439 meV Z= 0.925141 lam= 0.080917
E( 3 )= -3.0858 eV Re[Sigma]= -34.285899 meV Im[Sigma]= 118.712583 meV Z= -0.734360 lam= -2.361729
E( 4 )= -3.0856 eV Re[Sigma]= -13.992157 meV Im[Sigma]= 84.920700 meV Z= -0.958953 lam= -2.042804
E( 5 )= 0.0524 eV Re[Sigma]= -7.949751 meV Im[Sigma]= 3.551309 meV Z= 0.584220 lam= 0.711684
E( 6 )= 0.7691 eV Re[Sigma]= 53.782019 meV Im[Sigma]= 45.386625 meV Z= 3.894339 lam= -0.743217
-------------------------------------------------------------------
ik = 92 coord.: 0.0000000 0.4300000 0.4300000
-------------------------------------------------------------------
E( 2 )= -7.5104 eV Re[Sigma]= -12.262950 meV Im[Sigma]= 0.089540 meV Z= 0.891704 lam= 0.121448
E( 3 )= -3.0563 eV Re[Sigma]= -31.790240 meV Im[Sigma]= 60.701462 meV Z= 0.912129 lam= 0.096336
E( 4 )= -3.0561 eV Re[Sigma]= -16.064795 meV Im[Sigma]= 16.720705 meV Z= 0.392476 lam= 1.547925
E( 5 )= 0.0752 eV Re[Sigma]= 2.224645 meV Im[Sigma]= 56.749715 meV Z= -0.959644 lam= -2.042053
E( 6 )= 0.7368 eV Re[Sigma]= 70.178056 meV Im[Sigma]= 41.088126 meV Z= 0.653513 lam= 0.530192
-------------------------------------------------------------------
ik = 93 coord.: 0.0000000 0.4400000 0.4400000
-------------------------------------------------------------------
E( 2 )= -7.6867 eV Re[Sigma]= -29.788571 meV Im[Sigma]= 36.894834 meV Z= 2.177087 lam= -0.540671
E( 3 )= -3.0273 eV Re[Sigma]= -25.326389 meV Im[Sigma]= 88.482108 meV Z= -2.460031 lam= -1.406499
E( 4 )= -3.0271 eV Re[Sigma]= -8.686833 meV Im[Sigma]= 61.774982 meV Z= -3.173975 lam= -1.315062
E( 5 )= 0.0977 eV Re[Sigma]= 10.699663 meV Im[Sigma]= 41.436238 meV Z= 1.169909 lam= -0.145233
E( 6 )= 0.7085 eV Re[Sigma]= 47.939258 meV Im[Sigma]= 71.571642 meV Z= -1.693466 lam= -1.590505
-------------------------------------------------------------------
ik = 94 coord.: 0.0000000 0.4500000 0.4500000
-------------------------------------------------------------------
E( 2 )= -7.8606 eV Re[Sigma]= -21.074079 meV Im[Sigma]= 2.662676 meV Z= 0.658222 lam= 0.519244
E( 3 )= -3.0002 eV Re[Sigma]= -23.702253 meV Im[Sigma]= 28.846498 meV Z= 0.401050 lam= 1.493457
E( 4 )= -3.0000 eV Re[Sigma]= -13.259816 meV Im[Sigma]= 16.073804 meV Z= 0.419429 lam= 1.384192
E( 5 )= 0.1189 eV Re[Sigma]= 26.498344 meV Im[Sigma]= 34.689021 meV Z= 1.029894 lam= -0.029026
E( 6 )= 0.6840 eV Re[Sigma]= 33.080099 meV Im[Sigma]= 47.963942 meV Z= 2.200311 lam= -0.545519
-------------------------------------------------------------------
ik = 95 coord.: 0.0000000 0.4600000 0.4600000
-------------------------------------------------------------------
E( 2 )= -8.0315 eV Re[Sigma]= -16.997271 meV Im[Sigma]= 17.922479 meV Z= 1.031655 lam= -0.030684
E( 3 )= -2.9762 eV Re[Sigma]= -23.830920 meV Im[Sigma]= 39.624572 meV Z= 0.571319 lam= 0.750336
E( 4 )= -2.9759 eV Re[Sigma]= -24.937658 meV Im[Sigma]= 34.239916 meV Z= 0.609398 lam= 0.640965
E( 5 )= 0.1379 eV Re[Sigma]= 21.108244 meV Im[Sigma]= 45.759268 meV Z= 5.315040 lam= -0.811855
E( 6 )= 0.6634 eV Re[Sigma]= 49.811426 meV Im[Sigma]= 6.855354 meV Z= 0.418133 lam= 1.391584
-------------------------------------------------------------------
ik = 96 coord.: 0.0000000 0.4700000 0.4700000
-------------------------------------------------------------------
E( 2 )= -8.1991 eV Re[Sigma]= -20.201470 meV Im[Sigma]= 3.032560 meV Z= 0.722440 lam= 0.384197
E( 3 )= -2.9563 eV Re[Sigma]= -6.049902 meV Im[Sigma]= 96.860863 meV Z= -0.519182 lam= -2.926108
E( 4 )= -2.9560 eV Re[Sigma]= -5.321384 meV Im[Sigma]= 68.578498 meV Z= -4.371987 lam= -1.228729
E( 5 )= 0.1539 eV Re[Sigma]= 34.414805 meV Im[Sigma]= 34.341121 meV Z= 0.778979 lam= 0.283732
E( 6 )= 0.6470 eV Re[Sigma]= 58.990698 meV Im[Sigma]= 43.169924 meV Z= 1.653970 lam= -0.395394
-------------------------------------------------------------------
ik = 97 coord.: 0.0000000 0.4800000 0.4800000
-------------------------------------------------------------------
E( 2 )= -8.3626 eV Re[Sigma]= -26.820550 meV Im[Sigma]= 6.477180 meV Z= 0.833636 lam= 0.199564
E( 3 )= -2.9414 eV Re[Sigma]= -3.653782 meV Im[Sigma]= 35.042826 meV Z= 0.726843 lam= 0.375812
E( 4 )= -2.9411 eV Re[Sigma]= 1.104626 meV Im[Sigma]= 41.713449 meV Z= 1.406113 lam= -0.288820
E( 5 )= 0.1660 eV Re[Sigma]= 39.757152 meV Im[Sigma]= 24.332807 meV Z= 0.770271 lam= 0.298244
E( 6 )= 0.6350 eV Re[Sigma]= 48.027825 meV Im[Sigma]= 57.747223 meV Z= -2.405100 lam= -1.415783
-------------------------------------------------------------------
ik = 98 coord.: 0.0000000 0.4900000 0.4900000
-------------------------------------------------------------------
E( 2 )= -8.5202 eV Re[Sigma]= -34.540877 meV Im[Sigma]= 24.224274 meV Z= 3.436703 lam= -0.709023
E( 3 )= -2.9322 eV Re[Sigma]= -9.552789 meV Im[Sigma]= 50.364274 meV Z= -6.568526 lam= -1.152241
E( 4 )= -2.9319 eV Re[Sigma]= 0.196130 meV Im[Sigma]= 29.181736 meV Z= 1.488213 lam= -0.328053
E( 5 )= 0.1736 eV Re[Sigma]= 37.824994 meV Im[Sigma]= 14.911647 meV Z= 0.629045 lam= 0.589712
E( 6 )= 0.6276 eV Re[Sigma]= 42.586596 meV Im[Sigma]= 60.090584 meV Z= -0.896443 lam= -2.115520
-------------------------------------------------------------------
1 2 -7.8789 -16.0891 18.6972 0.5812 0.7206
2 2 -7.8701 -10.7027 61.7078 -1.7332 -1.5770
3 2 -7.8441 12.4866 3.7742 0.5162 0.9372
4 2 -7.8015 21.2205 49.4906 -4.9981 -1.2001
5 2 -7.7431 -7.3239 26.6502 0.8821 0.1337
6 2 -7.6703 -1.3819 1.6738 0.6392 0.5645
7 2 -7.5842 4.0142 0.9822 0.7153 0.3980
8 2 -7.4860 5.1554 0.6686 0.7687 0.3009
9 2 -7.3769 5.4991 0.4368 0.8024 0.2462
10 2 -7.2579 -2.8959 0.2768 0.8042 0.2434
11 2 -7.1298 -16.4040 5.0549 0.4083 1.4490
12 2 -6.9936 16.7331 0.1023 0.8084 0.2370
13 2 -6.8498 10.8570 0.0581 0.8516 0.1743
14 2 -6.5419 6.5614 0.0137 0.8751 0.1428
15 2 -6.3788 5.6779 0.0046 0.8803 0.1359
16 2 -6.2101 4.5774 0.0007 0.8850 0.1300
17 2 -6.0363 3.5168 0.0001 0.8883 0.1257
18 2 -5.8577 3.2232 0.0018 0.8977 0.1139
19 2 -5.6746 -1.1043 0.0049 0.8904 0.1231
20 2 -5.4874 -4.3604 0.0088 0.8767 0.1406
21 2 -5.2965 -15.9532 0.0136 0.8080 0.2376
22 2 -5.1021 17.2356 62.6436 0.5294 0.8888
23 2 -4.9047 30.8220 47.8337 -2.7241 -1.3671
24 2 -4.7046 27.7431 0.0346 0.8271 0.2091
25 2 -4.5022 20.8836 0.0450 0.8892 0.1246
26 2 -4.2980 12.8057 0.0000 0.9641 0.0372
27 2 -4.0924 9.5597 0.0000 0.9713 0.0296
28 2 -3.8861 0.0000 0.0000 1.0000 0.0000
29 2 -3.6796 0.0000 0.0000 1.0000 0.0000
30 2 -3.4734 0.0000 0.0000 1.0000 0.0000
31 2 -3.2684 -10.9325 2.1987 0.7976 0.2538
32 2 -3.0653 5.9203 8.4873 1.1332 -0.1175
33 2 -2.8647 9.2053 11.5747 1.9009 -0.4739
34 2 -2.6677 4.7958 0.0000 0.9592 0.0425
35 2 -2.4749 1.6052 0.0000 0.9608 0.0408
36 2 -2.2874 -1.8058 0.0000 0.9480 0.0548
37 2 -2.1061 -9.9785 0.0000 0.9061 0.1036
38 2 -1.9318 -43.0863 92.7172 -0.4565 -3.1906
39 2 -1.7657 27.4146 37.7242 0.8048 0.2426
40 2 -1.6086 21.5993 31.5018 3.0730 -0.6746
41 2 -1.4616 15.6427 16.7520 0.7744 0.2912
42 2 -1.3258 3.0750 12.6041 1.3975 -0.2844
43 2 -1.2021 1.1957 13.7497 0.4775 1.0943
44 2 -1.0917 1.3140 4.9000 0.3548 1.8188
45 2 -0.9957 -7.3354 61.8212 1.3964 -0.2839
46 2 -0.9150 17.3101 88.0138 0.4891 1.0445
47 2 -0.8506 96.9914 142.1011 0.4485 1.2299
48 2 -0.8031 248.2908 190.5527 -0.4227 -3.3659
49 2 -0.7720 228.6564 4.3542 0.2398 3.1698
50 2 -0.7678 213.5932 2.5245 0.3102 2.2233
51 2 -0.8072 267.9524 2.6707 0.1741 4.7435
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53 2 -0.9580 -27.3420 258.6378 -0.1509 -7.6286
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82 5 -0.0289 7.9339 12.4690 0.8160 0.2255
83 5 -0.0398 10.4747 10.5459 0.7934 0.2604
84 5 -0.0443 14.1498 4.3921 0.6475 0.5444
85 5 -0.0428 16.4835 1.7171 0.6198 0.6133
86 5 -0.0361 16.1228 0.9408 0.6531 0.5311
87 5 -0.0246 13.8115 0.4004 0.6911 0.4470
88 5 -0.0092 10.5522 0.0488 0.7157 0.3972
89 5 0.0093 6.7211 0.0491 0.7135 0.4015
90 5 0.0301 1.1381 1.3209 0.6918 0.4456
91 5 0.0524 -7.9498 3.5513 0.5842 0.7117
92 5 0.0752 2.2246 56.7497 -0.9596 -2.0421
93 5 0.0977 10.6997 41.4362 1.1699 -0.1452
94 5 0.1189 26.4983 34.6890 1.0299 -0.0290
95 5 0.1379 21.1082 45.7593 5.3150 -0.8119
96 5 0.1539 34.4148 34.3411 0.7790 0.2837
97 5 0.1660 39.7572 24.3328 0.7703 0.2982
98 5 0.1736 37.8250 14.9116 0.6290 0.5897
1 6 3.6035 26.3445 97.3267 -1.0189 -1.9814
2 6 3.6018 12.4614 107.5313 -1.1643 -1.8589
3 6 3.5966 -1.0180 93.7267 0.9793 0.0211
4 6 3.5881 -13.0456 79.4622 -3.7993 -1.2632
5 6 3.5765 -13.2323 43.4213 0.3477 1.8757
6 6 3.5619 -20.2616 56.1500 1.0555 -0.0526
7 6 3.5445 -11.9753 60.9527 12.4747 -0.9198
8 6 3.5247 -9.2781 34.7504 0.4053 1.4670
9 6 3.5027 -15.3975 22.1094 0.3464 1.8865
10 6 3.4787 -21.0693 31.5797 0.4291 1.3307
11 6 3.4529 -25.5249 51.0306 1.0856 -0.0789
12 6 3.4255 -22.3071 68.0223 -0.9482 -2.0546
13 6 3.3965 -14.4831 73.1532 -0.5721 -2.7479
14 6 3.3340 -11.7468 44.2976 0.8197 0.2200
15 6 3.3005 -26.9142 5.5450 0.4255 1.3504
16 6 3.2655 -35.1815 2.7979 0.4684 1.1349
17 6 3.2229 -24.9961 68.9666 -0.9423 -2.0613
18 6 3.1670 -8.0983 4.8429 0.6621 0.5103
19 6 3.1097 -7.0753 78.3507 -0.4803 -3.0818
20 6 3.0513 -9.0658 78.5541 -0.5078 -2.9692
21 6 2.9920 -7.7552 73.4999 -0.6289 -2.5901
22 6 2.9319 -7.7171 67.4993 -0.8019 -2.2470
23 6 2.8713 -9.3850 62.7236 -1.0113 -1.9888
24 6 2.8104 -16.5529 59.1417 -1.2379 -1.8078
25 6 2.7495 -34.1219 3.0736 0.5276 0.8953
26 6 2.6886 -15.6152 1.5730 0.6483 0.5424
27 6 2.6281 -12.0555 5.0762 0.6581 0.5196
28 6 2.5681 0.0000 0.0000 1.0000 0.0000
29 6 2.5089 0.0000 0.0000 1.0000 0.0000
30 6 2.4506 0.0000 0.0000 1.0000 0.0000
31 6 2.3935 3.7333 0.0000 0.9741 0.0266
32 6 2.3377 4.6430 0.2834 0.8897 0.1240
33 6 2.2837 2.9138 0.3796 0.7928 0.2614
34 6 2.2314 8.2368 12.0857 0.9871 0.0131
35 6 2.1813 6.7096 6.8614 0.7648 0.3076
36 6 2.1336 6.3340 4.3100 0.6912 0.4468
37 6 2.0885 2.5928 3.9273 0.6715 0.4892
38 6 2.0462 -11.8986 4.5943 0.6348 0.5753
39 6 2.0070 -103.7309 99.7786 1.6970 -0.4107
40 6 1.9711 65.7721 43.2691 0.6959 0.4370
41 6 1.9385 45.2043 34.5785 0.6107 0.6374
42 6 1.9094 27.6422 60.3819 -1.2369 -1.8085
43 6 1.8839 31.7225 40.7790 1.0783 -0.0726
44 6 1.8617 20.2996 44.2872 1.2910 -0.2254
45 6 1.8430 15.5440 25.3702 0.6411 0.5598
46 6 1.8273 27.9367 40.2543 1.0509 -0.0484
47 6 1.8147 15.4635 32.6171 1.4341 -0.3027
48 6 1.8054 6.6075 25.5533 0.5217 0.9168
49 6 1.7999 11.7073 37.4559 1.0226 -0.0221
50 6 1.8041 7.0685 71.2942 -1.0448 -1.9571
51 6 1.8224 -9.1515 35.0531 0.4131 1.4206
52 6 1.8535 43.4375 53.8401 0.7712 0.2967
53 6 1.8979 42.6343 26.9029 1.8641 -0.4636
54 6 1.9564 37.3844 11.4640 0.6516 0.5346
55 6 2.0299 33.1476 4.9434 0.8330 0.2004
56 6 2.1187 29.2434 1.0057 0.8209 0.2182
57 6 2.2233 25.2337 1.7568 0.8863 0.1283
58 6 2.3435 19.6615 4.0390 0.8995 0.1117
59 6 2.4789 19.8878 0.5700 0.9150 0.0929
60 6 2.6286 14.9938 2.6664 0.9513 0.0512
61 6 2.7917 0.0000 0.0000 1.0000 0.0000
62 6 2.7875 0.0000 0.0000 1.0000 0.0000
63 6 2.7638 18.1334 0.0014 0.9918 0.0083
64 6 2.7303 18.4615 0.0038 0.9917 0.0084
65 6 2.6871 18.9821 0.0028 0.9911 0.0090
66 6 2.6347 19.7610 0.0017 0.9899 0.0102
67 6 2.5736 20.9609 0.0010 0.9867 0.0134
68 6 2.5046 23.9173 0.0188 0.9411 0.0626
69 6 2.4286 24.0083 0.0636 0.9061 0.1036
70 6 2.3463 24.5703 0.1446 0.9035 0.1069
71 6 2.2590 25.1497 0.0199 0.9113 0.0973
72 6 2.1677 25.8228 0.0046 0.9152 0.0926
73 6 2.0734 26.6728 1.0254 0.9102 0.0987
74 6 1.9774 34.1013 5.1166 1.0767 -0.0712
75 6 1.8806 35.6320 0.0404 0.8577 0.1659
76 6 1.7842 41.1426 2.3667 0.8789 0.1378
77 6 1.6890 46.8066 0.7170 0.8501 0.1763
78 6 1.5960 48.6235 0.6053 0.8317 0.2024
79 6 1.5058 54.9576 1.2752 0.8331 0.2003
80 6 1.4191 58.5317 1.0437 0.8048 0.2426
81 6 1.3365 68.1392 1.0383 0.7616 0.3131
82 6 1.2583 76.1770 4.9152 0.7479 0.3372
83 6 1.1848 73.2522 41.0084 -2.2512 -1.4442
84 6 1.1162 82.1931 19.1720 1.7589 -0.4315
85 6 1.0525 78.7203 80.4667 -0.4115 -3.4302
86 6 0.9937 75.2948 43.4578 8.4223 -0.8813
87 6 0.9398 63.2023 25.7905 0.7680 0.3021
88 6 0.8905 88.2051 36.6333 0.5302 0.8860
89 6 0.8458 65.5803 26.3399 0.6654 0.5028
90 6 0.8054 87.2314 50.3788 0.7033 0.4219
91 6 0.7691 53.7820 45.3866 3.8943 -0.7432
92 6 0.7368 70.1781 41.0881 0.6535 0.5302
93 6 0.7085 47.9393 71.5716 -1.6935 -1.5905
94 6 0.6840 33.0801 47.9639 2.2003 -0.5455
95 6 0.6634 49.8114 6.8554 0.4181 1.3916
96 6 0.6470 58.9907 43.1699 1.6540 -0.3954
97 6 0.6350 48.0278 57.7472 -2.4051 -1.4158
98 6 0.6276 42.5866 60.0906 -0.8964 -2.1155
===================================================================
Memory usage: VmHWM = 82Mb
VmPeak = 426Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 172.20s CPU 173.57s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 7.88s CPU 7.89s WALL ( 28 calls)
init_vloc : 0.00s CPU 0.00s WALL ( 1 calls)
init_us_1 : 0.04s CPU 0.04s WALL ( 2 calls)
Electron-Phonon interpolation
ephwann : 1.38s CPU 1.53s WALL ( 1 calls)
ep-interp : 1.12s CPU 1.22s WALL ( 98 calls)
Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls)
Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls)
ep: step 1 : 0.01s CPU 0.01s WALL ( 162 calls)
ep: step 2 : 0.04s CPU 0.04s WALL ( 162 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 98 calls)
HamW2B : 0.38s CPU 0.41s WALL ( 20694 calls)
ephW2Bp : 0.16s CPU 0.21s WALL ( 98 calls)
ephW2B : 0.19s CPU 0.20s WALL ( 6690 calls)
Total program execution
EPW : 2m56.50s CPU 2m58.07s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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