scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/test-suite/not_epw_scdm/benchmark.out.git.inp=epw3....

1936 lines
140 KiB
Plaintext
Raw Permalink Blame History

``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .:osyo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.2.0 starts on 28Nov2019 at 11: 4:32
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 : 0.31s CPU 0.32s WALL
EPW : 0.95s CPU 0.97s 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 : gaussian
mu = 12.500 eV
sigma = 2.000 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):
( -0.19063 -0.13780 0.31054) : 1.78838
( 0.08909 -0.09223 0.09040) : 2.06697
( -0.19147 -0.31141 0.13730) : 1.79415
( 0.36241 -0.36330 -0.13732) : 1.52145
( 0.03596 -0.03626 -0.15018) : 1.92720
( -0.15019 -0.03669 0.03649) : 1.92436
( 0.03513 0.15007 0.03521) : 1.93089
( 0.13699 -0.31090 -0.19080) : 1.79875
-------------------------------------------------------------------
WANNIER : 2.52s CPU 2.55s WALL ( 1 calls)
-------------------------------------------------------------------
Dipole matrix elements calculated
Calculating kgmap
Progress kgmap: ########################################
kmaps : 2.63s CPU 2.64s 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 = 79Mb
VmPeak = 389Mb
===================================================================
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 = 0.000000 eV
Fermi energy is calculated from the fine k-mesh: Ef = 6.988850 eV
Warning: check if difference with Fermi level fine grid makes sense
===================================================================
ibndmin = 2 ebndmin = 0.426
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 )= -7.8836 eV Re[Sigma]= -37.197258 meV Im[Sigma]= 59.431815 meV Z= 0.496989 lam= 1.012115
E( 3 )= -2.0019 eV Re[Sigma]= -80.583570 meV Im[Sigma]= 90.119991 meV Z= -5.547856 lam= -1.180250
E( 4 )= -1.6274 eV Re[Sigma]= 91.410931 meV Im[Sigma]= 736.230513 meV Z= -0.038201 lam= -27.177333
E( 5 )= 0.9672 eV Re[Sigma]= -18.207215 meV Im[Sigma]= 217.591158 meV Z= -0.123810 lam= -9.076867
E( 6 )= 3.0554 eV Re[Sigma]= 9.830146 meV Im[Sigma]= 135.611706 meV Z= 0.546096 lam= 0.831179
-------------------------------------------------------------------
ik = 2 coord.: 0.4900000 0.4900000 0.4900000
-------------------------------------------------------------------
E( 2 )= -7.8742 eV Re[Sigma]= 14.588894 meV Im[Sigma]= 121.974297 meV Z= -0.923122 lam= -2.083280
E( 3 )= -2.0012 eV Re[Sigma]= -74.075577 meV Im[Sigma]= 100.829236 meV Z= -1.860672 lam= -1.537440
E( 4 )= -1.6285 eV Re[Sigma]= 135.180884 meV Im[Sigma]= 896.467422 meV Z= -0.024026 lam= -42.621386
E( 5 )= 0.9670 eV Re[Sigma]= -33.812528 meV Im[Sigma]= 230.160316 meV Z= -0.113413 lam= -9.817332
E( 6 )= 3.0540 eV Re[Sigma]= 3.240557 meV Im[Sigma]= 151.392717 meV Z= 3.408847 lam= -0.706646
-------------------------------------------------------------------
ik = 3 coord.: 0.4800000 0.4800000 0.4800000
-------------------------------------------------------------------
E( 2 )= -7.8461 eV Re[Sigma]= 56.582768 meV Im[Sigma]= 24.360697 meV Z= 0.485413 lam= 1.060100
E( 3 )= -1.9992 eV Re[Sigma]= -64.922881 meV Im[Sigma]= 108.237488 meV Z= -40.839752 lam= -1.024486
E( 4 )= -1.6315 eV Re[Sigma]= 165.155355 meV Im[Sigma]= 929.111868 meV Z= -0.023586 lam= -43.398725
E( 5 )= 0.9665 eV Re[Sigma]= -55.134833 meV Im[Sigma]= 232.747815 meV Z= -0.117562 lam= -9.506155
E( 6 )= 3.0504 eV Re[Sigma]= -11.501147 meV Im[Sigma]= 165.135683 meV Z= -0.625967 lam= -2.597529
-------------------------------------------------------------------
ik = 4 coord.: 0.4700000 0.4700000 0.4700000
-------------------------------------------------------------------
E( 2 )= -7.8001 eV Re[Sigma]= 34.771977 meV Im[Sigma]= 79.056768 meV Z= -0.404262 lam= -3.473644
E( 3 )= -1.9956 eV Re[Sigma]= -56.918720 meV Im[Sigma]= 107.221347 meV Z= 0.805831 lam= 0.240955
E( 4 )= -1.6361 eV Re[Sigma]= 147.648329 meV Im[Sigma]= 777.043037 meV Z= -0.041500 lam= -25.096192
E( 5 )= 0.9655 eV Re[Sigma]= -74.819302 meV Im[Sigma]= 218.862858 meV Z= -0.149619 lam= -7.683636
E( 6 )= 3.0444 eV Re[Sigma]= -32.000772 meV Im[Sigma]= 147.712618 meV Z= 4.132699 lam= -0.758027
-------------------------------------------------------------------
ik = 5 coord.: 0.4600000 0.4600000 0.4600000
-------------------------------------------------------------------
E( 2 )= -7.7375 eV Re[Sigma]= 10.016740 meV Im[Sigma]= 15.971865 meV Z= 0.583909 lam= 0.712595
E( 3 )= -1.9906 eV Re[Sigma]= -50.558556 meV Im[Sigma]= 105.252340 meV Z= 1.223528 lam= -0.182691
E( 4 )= -1.6424 eV Re[Sigma]= 125.580449 meV Im[Sigma]= 512.463121 meV Z= -0.171213 lam= -6.840664
E( 5 )= 0.9642 eV Re[Sigma]= -92.178735 meV Im[Sigma]= 190.718022 meV Z= -0.247520 lam= -5.040085
E( 6 )= 3.0362 eV Re[Sigma]= -30.003364 meV Im[Sigma]= 127.029660 meV Z= 0.488431 lam= 1.047371
-------------------------------------------------------------------
ik = 6 coord.: 0.4500000 0.4500000 0.4500000
-------------------------------------------------------------------
E( 2 )= -7.6599 eV Re[Sigma]= 16.095786 meV Im[Sigma]= 5.795353 meV Z= 0.684378 lam= 0.461180
E( 3 )= -1.9840 eV Re[Sigma]= -35.027944 meV Im[Sigma]= 93.150048 meV Z= 1.249898 lam= -0.199935
E( 4 )= -1.6501 eV Re[Sigma]= 127.179751 meV Im[Sigma]= 299.275246 meV Z= 0.346779 lam= 1.883684
E( 5 )= 0.9627 eV Re[Sigma]= -104.086131 meV Im[Sigma]= 153.480546 meV Z= -0.694908 lam= -2.439040
E( 6 )= 3.0259 eV Re[Sigma]= -42.992177 meV Im[Sigma]= 126.999772 meV Z= 4.343485 lam= -0.769770
-------------------------------------------------------------------
ik = 7 coord.: 0.4400000 0.4400000 0.4400000
-------------------------------------------------------------------
E( 2 )= -7.5687 eV Re[Sigma]= 15.667439 meV Im[Sigma]= 3.910394 meV Z= 0.745149 lam= 0.342014
E( 3 )= -1.9758 eV Re[Sigma]= -37.685254 meV Im[Sigma]= 82.324563 meV Z= 0.410856 lam= 1.433942
E( 4 )= -1.6592 eV Re[Sigma]= 150.177275 meV Im[Sigma]= 187.295233 meV Z= 0.152219 lam= 5.569484
E( 5 )= 0.9612 eV Re[Sigma]= -110.505717 meV Im[Sigma]= 117.366287 meV Z= 2.141011 lam= -0.532931
E( 6 )= 3.0134 eV Re[Sigma]= -33.865161 meV Im[Sigma]= 119.604191 meV Z= 1.117018 lam= -0.104759
-------------------------------------------------------------------
ik = 8 coord.: 0.4300000 0.4300000 0.4300000
-------------------------------------------------------------------
E( 2 )= -7.4658 eV Re[Sigma]= 14.355299 meV Im[Sigma]= 2.550886 meV Z= 0.776484 lam= 0.287856
E( 3 )= -1.9659 eV Re[Sigma]= -31.086554 meV Im[Sigma]= 87.516453 meV Z= 1.347705 lam= -0.257998
E( 4 )= -1.6693 eV Re[Sigma]= 189.948514 meV Im[Sigma]= 168.639276 meV Z= 0.140522 lam= 6.116318
E( 5 )= 0.9597 eV Re[Sigma]= -113.154770 meV Im[Sigma]= 89.773646 meV Z= 0.645173 lam= 0.549972
E( 6 )= 2.9988 eV Re[Sigma]= -46.180984 meV Im[Sigma]= 93.176383 meV Z= 0.341129 lam= 1.931439
-------------------------------------------------------------------
ik = 9 coord.: 0.4200000 0.4200000 0.4200000
-------------------------------------------------------------------
E( 2 )= -7.3524 eV Re[Sigma]= 12.858342 meV Im[Sigma]= 1.589096 meV Z= 0.796274 lam= 0.255849
E( 3 )= -1.9541 eV Re[Sigma]= -39.591387 meV Im[Sigma]= 75.766693 meV Z= 0.421778 lam= 1.370914
E( 4 )= -1.6803 eV Re[Sigma]= 211.911897 meV Im[Sigma]= 229.596912 meV Z= 0.214314 lam= 3.666052
E( 5 )= 0.9586 eV Re[Sigma]= -114.216134 meV Im[Sigma]= 72.531064 meV Z= 0.497862 lam= 1.008589
E( 6 )= 2.9822 eV Re[Sigma]= -52.618259 meV Im[Sigma]= 118.803297 meV Z= -3.495053 lam= -1.286119
-------------------------------------------------------------------
ik = 10 coord.: 0.4100000 0.4100000 0.4100000
-------------------------------------------------------------------
E( 2 )= -7.2299 eV Re[Sigma]= 11.435551 meV Im[Sigma]= 0.939607 meV Z= 0.811854 lam= 0.231749
E( 3 )= -1.9402 eV Re[Sigma]= -32.292639 meV Im[Sigma]= 68.695181 meV Z= 0.386024 lam= 1.590515
E( 4 )= -1.6918 eV Re[Sigma]= 195.370004 meV Im[Sigma]= 436.697183 meV Z= -0.150151 lam= -7.659967
E( 5 )= 0.9581 eV Re[Sigma]= -115.364655 meV Im[Sigma]= 64.014781 meV Z= 0.480384 lam= 1.081670
E( 6 )= 2.9636 eV Re[Sigma]= -38.031134 meV Im[Sigma]= 119.091012 meV Z= -1.262397 lam= -1.792144
-------------------------------------------------------------------
ik = 11 coord.: 0.4000000 0.4000000 0.4000000
-------------------------------------------------------------------
E( 2 )= -7.0995 eV Re[Sigma]= 10.074456 meV Im[Sigma]= 0.523893 meV Z= 0.825557 lam= 0.211304
E( 3 )= -1.9243 eV Re[Sigma]= -44.420794 meV Im[Sigma]= 87.620239 meV Z= -41.643134 lam= -1.024014
E( 4 )= -1.7035 eV Re[Sigma]= 68.951473 meV Im[Sigma]= 462.767550 meV Z= -0.168319 lam= -6.941112
E( 5 )= 0.9584 eV Re[Sigma]= -118.437884 meV Im[Sigma]= 62.095549 meV Z= 0.514011 lam= 0.945482
E( 6 )= 2.9431 eV Re[Sigma]= -35.680551 meV Im[Sigma]= 77.677636 meV Z= 0.389560 lam= 1.566996
-------------------------------------------------------------------
ik = 12 coord.: 0.3900000 0.3900000 0.3900000
-------------------------------------------------------------------
E( 2 )= -6.9623 eV Re[Sigma]= 9.011633 meV Im[Sigma]= 0.272761 meV Z= 0.838003 lam= 0.193313
E( 3 )= -1.9061 eV Re[Sigma]= -58.177248 meV Im[Sigma]= 60.881874 meV Z= 0.350709 lam= 1.851367
E( 4 )= -1.7149 eV Re[Sigma]= 23.712126 meV Im[Sigma]= 344.422946 meV Z= 0.807349 lam= 0.238622
E( 5 )= 0.9599 eV Re[Sigma]= -123.008360 meV Im[Sigma]= 65.662752 meV Z= 0.569078 lam= 0.757229
E( 6 )= 2.9206 eV Re[Sigma]= -45.960041 meV Im[Sigma]= 57.571261 meV Z= 0.323436 lam= 2.091802
-------------------------------------------------------------------
ik = 13 coord.: 0.3800000 0.3800000 0.3800000
-------------------------------------------------------------------
E( 2 )= -6.8190 eV Re[Sigma]= 9.540869 meV Im[Sigma]= 0.130573 meV Z= 0.846161 lam= 0.181808
E( 3 )= -1.8854 eV Re[Sigma]= -70.312780 meV Im[Sigma]= 53.368037 meV Z= 0.273142 lam= 2.661095
E( 4 )= -1.7256 eV Re[Sigma]= 18.110020 meV Im[Sigma]= 355.746675 meV Z= -1.113614 lam= -1.897978
E( 5 )= 0.9627 eV Re[Sigma]= -131.983830 meV Im[Sigma]= 75.762237 meV Z= 0.577315 lam= 0.732156
E( 6 )= 2.8961 eV Re[Sigma]= -54.329367 meV Im[Sigma]= 73.050464 meV Z= 0.462587 lam= 1.161757
-------------------------------------------------------------------
ik = 14 coord.: 0.3600000 0.3600000 0.3600000
-------------------------------------------------------------------
E( 2 )= -6.5171 eV Re[Sigma]= 8.696414 meV Im[Sigma]= 0.020618 meV Z= 0.863815 lam= 0.157656
E( 3 )= -1.8361 eV Re[Sigma]= -93.724869 meV Im[Sigma]= 142.894135 meV Z= -0.699634 lam= -2.429319
E( 4 )= -1.7431 eV Re[Sigma]= 31.142525 meV Im[Sigma]= 289.076313 meV Z= 0.382478 lam= 1.614531
E( 5 )= 0.9739 eV Re[Sigma]= -167.969554 meV Im[Sigma]= 187.350388 meV Z= 2.211979 lam= -0.547916
E( 6 )= 2.8412 eV Re[Sigma]= -45.759376 meV Im[Sigma]= 106.991455 meV Z= -0.540401 lam= -2.850479
-------------------------------------------------------------------
ik = 15 coord.: 0.3500000 0.3500000 0.3500000
-------------------------------------------------------------------
E( 2 )= -6.3597 eV Re[Sigma]= 7.034743 meV Im[Sigma]= 0.005772 meV Z= 0.872864 lam= 0.145653
E( 3 )= -1.8071 eV Re[Sigma]= -109.114909 meV Im[Sigma]= 374.248372 meV Z= -0.113633 lam= -9.800292
E( 4 )= -1.7488 eV Re[Sigma]= 23.356185 meV Im[Sigma]= 287.397205 meV Z= 0.411341 lam= 1.431073
E( 5 )= 0.9828 eV Re[Sigma]= -142.007301 meV Im[Sigma]= 467.260287 meV Z= -0.062127 lam= -17.096009
E( 6 )= 2.8107 eV Re[Sigma]= -28.598817 meV Im[Sigma]= 90.711118 meV Z= -4.156174 lam= -1.240606
-------------------------------------------------------------------
ik = 16 coord.: 0.3400000 0.3400000 0.3400000
-------------------------------------------------------------------
E( 2 )= -6.1985 eV Re[Sigma]= 5.854558 meV Im[Sigma]= 0.000735 meV Z= 0.879423 lam= 0.137109
E( 3 )= -1.7752 eV Re[Sigma]= 2.358469 meV Im[Sigma]= 224.328653 meV Z= 1.867513 lam= -0.464528
E( 4 )= -1.7519 eV Re[Sigma]= 9.402400 meV Im[Sigma]= 311.873282 meV Z= 0.940897 lam= 0.062815
E( 5 )= 0.9942 eV Re[Sigma]= 37.089122 meV Im[Sigma]= 339.408197 meV Z= -0.267475 lam= -4.738666
E( 6 )= 2.7784 eV Re[Sigma]= -31.642882 meV Im[Sigma]= 67.440797 meV Z= 0.604076 lam= 0.655421
-------------------------------------------------------------------
ik = 17 coord.: 0.3300000 0.3300000 0.3300000
-------------------------------------------------------------------
E( 2 )= -6.0339 eV Re[Sigma]= 4.620367 meV Im[Sigma]= 0.000156 meV Z= 0.885369 lam= 0.129472
E( 3 )= -1.7519 eV Re[Sigma]= 20.281862 meV Im[Sigma]= 366.009804 meV Z= -0.971825 lam= -2.028992
E( 4 )= -1.7402 eV Re[Sigma]= 35.996341 meV Im[Sigma]= 239.168009 meV Z= -4.975569 lam= -1.200982
E( 5 )= 1.0084 eV Re[Sigma]= 30.631153 meV Im[Sigma]= 174.295064 meV Z= 0.279033 lam= 2.583811
E( 6 )= 2.7443 eV Re[Sigma]= -45.037861 meV Im[Sigma]= 50.372727 meV Z= 0.416631 lam= 1.400205
-------------------------------------------------------------------
ik = 18 coord.: 0.3200000 0.3200000 0.3200000
-------------------------------------------------------------------
E( 2 )= -5.8663 eV Re[Sigma]= 4.234829 meV Im[Sigma]= 0.002079 meV Z= 0.898211 lam= 0.113324
E( 3 )= -1.7483 eV Re[Sigma]= 46.823725 meV Im[Sigma]= 351.053150 meV Z= 0.477598 lam= 1.093811
E( 4 )= -1.7022 eV Re[Sigma]= 100.883779 meV Im[Sigma]= 333.120490 meV Z= -0.202440 lam= -5.939734
E( 5 )= 1.0255 eV Re[Sigma]= 103.054626 meV Im[Sigma]= 350.603335 meV Z= -0.124139 lam= -9.055492
E( 6 )= 2.7089 eV Re[Sigma]= -20.765044 meV Im[Sigma]= 20.951614 meV Z= 0.296612 lam= 2.371412
-------------------------------------------------------------------
ik = 19 coord.: 0.3100000 0.3100000 0.3100000
-------------------------------------------------------------------
E( 2 )= -5.6957 eV Re[Sigma]= -0.205392 meV Im[Sigma]= 0.006127 meV Z= 0.892780 lam= 0.120097
E( 3 )= -1.7408 eV Re[Sigma]= 26.168862 meV Im[Sigma]= 385.676233 meV Z= 4.262557 lam= -0.765399
E( 4 )= -1.6610 eV Re[Sigma]= 174.438258 meV Im[Sigma]= 96.943051 meV Z= 0.466448 lam= 1.143862
E( 5 )= 1.0458 eV Re[Sigma]= 158.507322 meV Im[Sigma]= 127.034030 meV Z= 0.998471 lam= 0.001531
E( 6 )= 2.6723 eV Re[Sigma]= -41.488754 meV Im[Sigma]= 48.236442 meV Z= 0.326936 lam= 2.058703
-------------------------------------------------------------------
ik = 20 coord.: 0.3000000 0.3000000 0.3000000
-------------------------------------------------------------------
E( 2 )= -5.5224 eV Re[Sigma]= -2.752245 meV Im[Sigma]= 0.012098 meV Z= 0.886480 lam= 0.128056
E( 3 )= -1.7292 eV Re[Sigma]= 41.666160 meV Im[Sigma]= 411.694446 meV Z= -1.779222 lam= -1.562043
E( 4 )= -1.6170 eV Re[Sigma]= 141.692643 meV Im[Sigma]= 65.338349 meV Z= 0.552388 lam= 0.810321
E( 5 )= 1.0691 eV Re[Sigma]= 114.567250 meV Im[Sigma]= 77.705929 meV Z= 0.621040 lam= 0.610201
E( 6 )= 2.6349 eV Re[Sigma]= -50.769798 meV Im[Sigma]= 68.343151 meV Z= 0.455482 lam= 1.195475
-------------------------------------------------------------------
ik = 21 coord.: 0.2900000 0.2900000 0.2900000
-------------------------------------------------------------------
E( 2 )= -5.3465 eV Re[Sigma]= -8.766851 meV Im[Sigma]= 0.019173 meV Z= 0.861368 lam= 0.160943
E( 3 )= -1.7131 eV Re[Sigma]= 82.383935 meV Im[Sigma]= 443.329853 meV Z= -0.635148 lam= -2.574437
E( 4 )= -1.5701 eV Re[Sigma]= 106.971041 meV Im[Sigma]= 68.072492 meV Z= 0.680451 lam= 0.469614
E( 5 )= 1.0957 eV Re[Sigma]= 109.253037 meV Im[Sigma]= 61.696017 meV Z= 0.345884 lam= 1.891143
E( 6 )= 2.5970 eV Re[Sigma]= -51.077467 meV Im[Sigma]= 83.840920 meV Z= 2.842446 lam= -0.648190
-------------------------------------------------------------------
ik = 22 coord.: 0.2800000 0.2800000 0.2800000
-------------------------------------------------------------------
E( 2 )= -5.1682 eV Re[Sigma]= -46.265664 meV Im[Sigma]= 9.043192 meV Z= 0.554717 lam= 0.802722
E( 3 )= -1.6924 eV Re[Sigma]= 226.149475 meV Im[Sigma]= 543.793725 meV Z= -0.094584 lam= -11.572640
E( 4 )= -1.5208 eV Re[Sigma]= 118.994448 meV Im[Sigma]= 76.827785 meV Z= 0.867927 lam= 0.152171
E( 5 )= 1.1255 eV Re[Sigma]= 99.529224 meV Im[Sigma]= 52.118039 meV Z= 0.382699 lam= 1.613016
E( 6 )= 2.5589 eV Re[Sigma]= -61.636600 meV Im[Sigma]= 29.312179 meV Z= 0.306562 lam= 2.261988
-------------------------------------------------------------------
ik = 23 coord.: 0.2700000 0.2700000 0.2700000
-------------------------------------------------------------------
E( 2 )= -4.9875 eV Re[Sigma]= 17.901179 meV Im[Sigma]= 52.504496 meV Z= -2.414428 lam= -1.414177
E( 3 )= -1.6671 eV Re[Sigma]= 303.632846 meV Im[Sigma]= 210.500404 meV Z= 0.276433 lam= 2.617510
E( 4 )= -1.4692 eV Re[Sigma]= 110.094758 meV Im[Sigma]= 74.819555 meV Z= 3.258855 lam= -0.693144
E( 5 )= 1.1583 eV Re[Sigma]= 96.114230 meV Im[Sigma]= 38.849826 meV Z= 0.446383 lam= 1.240230
E( 6 )= 2.5208 eV Re[Sigma]= -93.973797 meV Im[Sigma]= 19.451955 meV Z= 0.371427 lam= 1.692317
-------------------------------------------------------------------
ik = 24 coord.: 0.2600000 0.2600000 0.2600000
-------------------------------------------------------------------
E( 2 )= -4.8045 eV Re[Sigma]= 9.176559 meV Im[Sigma]= 33.182131 meV Z= 2.465784 lam= -0.594449
E( 3 )= -1.6373 eV Re[Sigma]= 272.737136 meV Im[Sigma]= 87.420960 meV Z= 0.302861 lam= 2.301840
E( 4 )= -1.4158 eV Re[Sigma]= 104.927911 meV Im[Sigma]= 3.919250 meV Z= 0.624227 lam= 0.601981
E( 5 )= 1.1941 eV Re[Sigma]= 94.322170 meV Im[Sigma]= 42.951679 meV Z= 0.554924 lam= 0.802049
E( 6 )= 2.4830 eV Re[Sigma]= -61.845454 meV Im[Sigma]= 1.731893 meV Z= 0.545304 lam= 0.833838
-------------------------------------------------------------------
ik = 25 coord.: 0.2500000 0.2500000 0.2500000
-------------------------------------------------------------------
E( 2 )= -4.6194 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.6029 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.3610 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.2328 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.4458 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 26 coord.: 0.2400000 0.2400000 0.2400000
-------------------------------------------------------------------
E( 2 )= -4.4323 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.5644 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.3054 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.2741 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.4094 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 27 coord.: 0.2300000 0.2300000 0.2300000
-------------------------------------------------------------------
E( 2 )= -4.2434 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.5219 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.2494 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.3177 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.3741 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
-------------------------------------------------------------------
ik = 28 coord.: 0.2200000 0.2200000 0.2200000
-------------------------------------------------------------------
E( 2 )= -4.0527 eV Re[Sigma]= 11.583376 meV Im[Sigma]= 2.917480 meV Z= 0.812141 lam= 0.231313
E( 3 )= -1.4760 eV Re[Sigma]= 114.536748 meV Im[Sigma]= 44.693462 meV Z= -2.901185 lam= -1.344687
E( 4 )= -1.1937 eV Re[Sigma]= 48.451055 meV Im[Sigma]= 0.000000 meV Z= 0.887298 lam= 0.127017
E( 5 )= 1.3635 eV Re[Sigma]= 59.789452 meV Im[Sigma]= 0.000000 meV Z= 0.867800 lam= 0.152339
E( 6 )= 2.3401 eV Re[Sigma]= -21.302711 meV Im[Sigma]= 0.000000 meV Z= 0.898339 lam= 0.113166
-------------------------------------------------------------------
ik = 29 coord.: 0.2100000 0.2100000 0.2100000
-------------------------------------------------------------------
E( 2 )= -3.8607 eV Re[Sigma]= 6.517186 meV Im[Sigma]= 0.001423 meV Z= 0.814697 lam= 0.227451
E( 3 )= -1.4272 eV Re[Sigma]= 93.063984 meV Im[Sigma]= 2.625329 meV Z= 0.601996 lam= 0.661141
E( 4 )= -1.1389 eV Re[Sigma]= 52.777325 meV Im[Sigma]= 2.100665 meV Z= 0.790103 lam= 0.265658
E( 5 )= 1.4111 eV Re[Sigma]= 55.005432 meV Im[Sigma]= 18.850669 meV Z= 1.462213 lam= -0.316105
E( 6 )= 2.3077 eV Re[Sigma]= -30.259500 meV Im[Sigma]= 4.662583 meV Z= 0.623231 lam= 0.604541
-------------------------------------------------------------------
ik = 30 coord.: 0.2000000 0.2000000 0.2000000
-------------------------------------------------------------------
E( 2 )= -3.6675 eV Re[Sigma]= -6.018024 meV Im[Sigma]= 0.276683 meV Z= 0.735253 lam= 0.360076
E( 3 )= -1.3760 eV Re[Sigma]= 72.297865 meV Im[Sigma]= 0.000000 meV Z= 0.618761 lam= 0.616134
E( 4 )= -1.0855 eV Re[Sigma]= 50.574609 meV Im[Sigma]= 1.760895 meV Z= 0.762923 lam= 0.310749
E( 5 )= 1.4602 eV Re[Sigma]= 53.754708 meV Im[Sigma]= 19.980624 meV Z= 1.636750 lam= -0.389033
E( 6 )= 2.2770 eV Re[Sigma]= -10.736976 meV Im[Sigma]= 12.465894 meV Z= 0.535802 lam= 0.866361
-------------------------------------------------------------------
ik = 31 coord.: 0.1900000 0.1900000 0.1900000
-------------------------------------------------------------------
E( 2 )= -3.4736 eV Re[Sigma]= 10.181859 meV Im[Sigma]= 21.041960 meV Z= 2.096637 lam= -0.523046
E( 3 )= -1.3231 eV Re[Sigma]= 50.031464 meV Im[Sigma]= 0.000000 meV Z= 0.600784 lam= 0.664492
E( 4 )= -1.0341 eV Re[Sigma]= 49.186419 meV Im[Sigma]= 1.443100 meV Z= 0.744447 lam= 0.343279
E( 5 )= 1.5104 eV Re[Sigma]= 51.717532 meV Im[Sigma]= 20.133083 meV Z= 1.486613 lam= -0.327330
E( 6 )= 2.2484 eV Re[Sigma]= 1.141911 meV Im[Sigma]= 16.730289 meV Z= 0.534865 lam= 0.869629
-------------------------------------------------------------------
ik = 32 coord.: 0.1800000 0.1800000 0.1800000
-------------------------------------------------------------------
E( 2 )= -3.2794 eV Re[Sigma]= 5.776351 meV Im[Sigma]= 14.854753 meV Z= 1.132536 lam= -0.117026
E( 3 )= -1.2694 eV Re[Sigma]= 23.447508 meV Im[Sigma]= 13.367190 meV Z= 0.538295 lam= 0.857717
E( 4 )= -0.9853 eV Re[Sigma]= 47.409046 meV Im[Sigma]= 1.169752 meV Z= 0.731510 lam= 0.367035
E( 5 )= 1.5614 eV Re[Sigma]= 49.942478 meV Im[Sigma]= 20.258399 meV Z= 1.274950 lam= -0.215655
E( 6 )= 2.2220 eV Re[Sigma]= 4.267982 meV Im[Sigma]= 26.189798 meV Z= 0.708674 lam= 0.411085
-------------------------------------------------------------------
ik = 33 coord.: 0.1700000 0.1700000 0.1700000
-------------------------------------------------------------------
E( 2 )= -3.0853 eV Re[Sigma]= 12.864381 meV Im[Sigma]= 3.514180 meV Z= 0.719274 lam= 0.390290
E( 3 )= -1.2155 eV Re[Sigma]= 32.745434 meV Im[Sigma]= 51.266996 meV Z= 0.905899 lam= 0.103876
E( 4 )= -0.9394 eV Re[Sigma]= 47.656238 meV Im[Sigma]= 0.953432 meV Z= 0.714776 lam= 0.399041
E( 5 )= 1.6126 eV Re[Sigma]= 47.452527 meV Im[Sigma]= 21.289908 meV Z= 1.163199 lam= -0.140302
E( 6 )= 2.1977 eV Re[Sigma]= 12.556344 meV Im[Sigma]= 40.048254 meV Z= 2.378331 lam= -0.579537
-------------------------------------------------------------------
ik = 34 coord.: 0.1600000 0.1600000 0.1600000
-------------------------------------------------------------------
E( 2 )= -2.8921 eV Re[Sigma]= 3.668707 meV Im[Sigma]= 8.773867 meV Z= 0.884779 lam= 0.130226
E( 3 )= -1.1623 eV Re[Sigma]= 33.835010 meV Im[Sigma]= 17.484488 meV Z= 0.356027 lam= 1.808776
E( 4 )= -0.8968 eV Re[Sigma]= 48.410737 meV Im[Sigma]= 0.798607 meV Z= 0.698140 lam= 0.432377
E( 5 )= 1.6637 eV Re[Sigma]= 44.313116 meV Im[Sigma]= 23.893125 meV Z= 1.167501 lam= -0.143470
E( 6 )= 2.1756 eV Re[Sigma]= 2.936097 meV Im[Sigma]= 56.191681 meV Z= -5.566526 lam= -1.179645
-------------------------------------------------------------------
ik = 35 coord.: 0.1500000 0.1500000 0.1500000
-------------------------------------------------------------------
E( 2 )= -2.7002 eV Re[Sigma]= 9.829500 meV Im[Sigma]= 2.989490 meV Z= 0.699666 lam= 0.429253
E( 3 )= -1.1107 eV Re[Sigma]= 23.460633 meV Im[Sigma]= 12.729504 meV Z= 0.343527 lam= 1.910977
E( 4 )= -0.8579 eV Re[Sigma]= 48.939411 meV Im[Sigma]= 0.706149 meV Z= 0.681884 lam= 0.466525
E( 5 )= 1.7140 eV Re[Sigma]= 41.035017 meV Im[Sigma]= 33.499971 meV Z= 2.183898 lam= -0.542103
E( 6 )= 2.1553 eV Re[Sigma]= -16.787815 meV Im[Sigma]= 82.364117 meV Z= -1.800741 lam= -1.555327
-------------------------------------------------------------------
ik = 36 coord.: 0.1400000 0.1400000 0.1400000
-------------------------------------------------------------------
E( 2 )= -2.5106 eV Re[Sigma]= 1.673609 meV Im[Sigma]= 11.727323 meV Z= 1.118206 lam= -0.105710
E( 3 )= -1.0614 eV Re[Sigma]= 12.214242 meV Im[Sigma]= 15.203985 meV Z= 0.328375 lam= 2.045303
E( 4 )= -0.8229 eV Re[Sigma]= 50.062429 meV Im[Sigma]= 0.679643 meV Z= 0.663997 lam= 0.506031
E( 5 )= 1.7631 eV Re[Sigma]= 42.412867 meV Im[Sigma]= 42.847462 meV Z= 24.317001 lam= -0.958877
E( 6 )= 2.1362 eV Re[Sigma]= -30.696180 meV Im[Sigma]= 17.077023 meV Z= 0.572383 lam= 0.747083
-------------------------------------------------------------------
ik = 37 coord.: 0.1300000 0.1300000 0.1300000
-------------------------------------------------------------------
E( 2 )= -2.3240 eV Re[Sigma]= -0.272229 meV Im[Sigma]= 7.322938 meV Z= 1.145499 lam= -0.127018
E( 3 )= -1.0151 eV Re[Sigma]= 1.265359 meV Im[Sigma]= 25.625476 meV Z= 0.308117 lam= 2.245519
E( 4 )= -0.7918 eV Re[Sigma]= 52.401274 meV Im[Sigma]= 0.734372 meV Z= 0.643657 lam= 0.553622
E( 5 )= 1.8100 eV Re[Sigma]= 46.310272 meV Im[Sigma]= 42.660878 meV Z= -2.713869 lam= -1.368478
E( 6 )= 2.1171 eV Re[Sigma]= -22.808432 meV Im[Sigma]= 12.356138 meV Z= 0.612926 lam= 0.631520
-------------------------------------------------------------------
ik = 38 coord.: 0.1200000 0.1200000 0.1200000
-------------------------------------------------------------------
E( 2 )= -2.1415 eV Re[Sigma]= -13.133102 meV Im[Sigma]= 6.259075 meV Z= 0.918811 lam= 0.088363
E( 3 )= -0.9724 eV Re[Sigma]= -0.432267 meV Im[Sigma]= 93.893502 meV Z= 2.055107 lam= -0.513407
E( 4 )= -0.7648 eV Re[Sigma]= 54.813921 meV Im[Sigma]= 0.915030 meV Z= 0.623221 lam= 0.604568
E( 5 )= 1.8537 eV Re[Sigma]= 43.874739 meV Im[Sigma]= 39.804983 meV Z= -3.621912 lam= -1.276097
E( 6 )= 2.0962 eV Re[Sigma]= -22.895317 meV Im[Sigma]= 17.019318 meV Z= 0.843673 lam= 0.185293
-------------------------------------------------------------------
ik = 39 coord.: 0.1100000 0.1100000 0.1100000
-------------------------------------------------------------------
E( 2 )= -1.9640 eV Re[Sigma]= 0.429480 meV Im[Sigma]= 29.337058 meV Z= 1.779336 lam= -0.437993
E( 3 )= -0.9338 eV Re[Sigma]= 43.948026 meV Im[Sigma]= 92.287310 meV Z= 0.769553 lam= 0.299455
E( 4 )= -0.7418 eV Re[Sigma]= 58.364459 meV Im[Sigma]= 1.344204 meV Z= 0.602447 lam= 0.659897
E( 5 )= 1.8926 eV Re[Sigma]= 29.058143 meV Im[Sigma]= 33.957530 meV Z= -30.413826 lam= -1.032880
E( 6 )= 2.0732 eV Re[Sigma]= -29.042210 meV Im[Sigma]= 17.596109 meV Z= 0.640785 lam= 0.560585
-------------------------------------------------------------------
ik = 40 coord.: 0.1000000 0.1000000 0.1000000
-------------------------------------------------------------------
E( 2 )= -1.7930 eV Re[Sigma]= -25.376997 meV Im[Sigma]= 64.469719 meV Z= 0.975951 lam= 0.024642
E( 3 )= -0.8994 eV Re[Sigma]= 42.109445 meV Im[Sigma]= 32.687319 meV Z= 0.231277 lam= 3.323825
E( 4 )= -0.7229 eV Re[Sigma]= 62.154762 meV Im[Sigma]= 2.350381 meV Z= 0.585678 lam= 0.707423
E( 5 )= 1.9233 eV Re[Sigma]= 16.492719 meV Im[Sigma]= 80.178115 meV Z= -2.401876 lam= -1.416341
E( 6 )= 2.0517 eV Re[Sigma]= 7.567065 meV Im[Sigma]= 9.885198 meV Z= 0.483335 lam= 1.068958
-------------------------------------------------------------------
ik = 41 coord.: 0.0900000 0.0900000 0.0900000
-------------------------------------------------------------------
E( 2 )= -1.6296 eV Re[Sigma]= 50.195430 meV Im[Sigma]= 16.838114 meV Z= 0.697687 lam= 0.433308
E( 3 )= -0.8693 eV Re[Sigma]= 34.295957 meV Im[Sigma]= 22.932301 meV Z= 0.194013 lam= 4.154301
E( 4 )= -0.7080 eV Re[Sigma]= 66.900569 meV Im[Sigma]= 4.632455 meV Z= 0.578721 lam= 0.727947
E( 5 )= 1.9391 eV Re[Sigma]= 44.802985 meV Im[Sigma]= 51.462683 meV Z= 21.617486 lam= -0.953741
E( 6 )= 2.0400 eV Re[Sigma]= 22.633132 meV Im[Sigma]= 20.127291 meV Z= 0.675920 lam= 0.479465
-------------------------------------------------------------------
ik = 42 coord.: 0.0800000 0.0800000 0.0800000
-------------------------------------------------------------------
E( 2 )= -1.4753 eV Re[Sigma]= 29.346690 meV Im[Sigma]= 36.240301 meV Z= 1.048492 lam= -0.046249
E( 3 )= -0.8433 eV Re[Sigma]= 31.688474 meV Im[Sigma]= 38.340676 meV Z= 0.179104 lam= 4.583358
E( 4 )= -0.6969 eV Re[Sigma]= 72.027297 meV Im[Sigma]= 8.947775 meV Z= 0.597447 lam= 0.673787
E( 5 )= 1.9352 eV Re[Sigma]= 17.608049 meV Im[Sigma]= 70.988770 meV Z= -2.052662 lam= -1.487172
E( 6 )= 2.0443 eV Re[Sigma]= 28.341904 meV Im[Sigma]= 29.526589 meV Z= 0.596436 lam= 0.676626
-------------------------------------------------------------------
ik = 43 coord.: 0.0700000 0.0700000 0.0700000
-------------------------------------------------------------------
E( 2 )= -1.3319 eV Re[Sigma]= 13.512974 meV Im[Sigma]= 54.561213 meV Z= -1.285114 lam= -1.778141
E( 3 )= -0.8211 eV Re[Sigma]= 27.738733 meV Im[Sigma]= 104.308466 meV Z= 0.250736 lam= 2.988258
E( 4 )= -0.6896 eV Re[Sigma]= 76.209357 meV Im[Sigma]= 14.900320 meV Z= 0.683998 lam= 0.461993
E( 5 )= 1.9199 eV Re[Sigma]= -15.129077 meV Im[Sigma]= 101.491919 meV Z= -0.961585 lam= -2.039949
E( 6 )= 2.0570 eV Re[Sigma]= 48.823357 meV Im[Sigma]= 30.112096 meV Z= 0.921259 lam= 0.085471
-------------------------------------------------------------------
ik = 44 coord.: 0.0600000 0.0600000 0.0600000
-------------------------------------------------------------------
E( 2 )= -1.2010 eV Re[Sigma]= 2.763821 meV Im[Sigma]= 20.544556 meV Z= 0.683724 lam= 0.462578
E( 3 )= -0.8024 eV Re[Sigma]= 25.288549 meV Im[Sigma]= 198.218510 meV Z= -0.434128 lam= -3.303470
E( 4 )= -0.6859 eV Re[Sigma]= 79.761317 meV Im[Sigma]= 20.896883 meV Z= 0.956329 lam= 0.045665
E( 5 )= 1.9024 eV Re[Sigma]= -27.454661 meV Im[Sigma]= 122.822987 meV Z= -0.412243 lam= -3.425756
E( 6 )= 2.0697 eV Re[Sigma]= 32.517947 meV Im[Sigma]= 13.574432 meV Z= 0.468995 lam= 1.132219
-------------------------------------------------------------------
ik = 45 coord.: 0.0500000 0.0500000 0.0500000
-------------------------------------------------------------------
E( 2 )= -1.0843 eV Re[Sigma]= -8.708533 meV Im[Sigma]= 41.284942 meV Z= 0.671433 lam= 0.489352
E( 3 )= -0.7866 eV Re[Sigma]= 46.193924 meV Im[Sigma]= 227.709294 meV Z= -0.202137 lam= -5.947142
E( 4 )= -0.6857 eV Re[Sigma]= 83.227431 meV Im[Sigma]= 24.124298 meV Z= 1.708150 lam= -0.414571
E( 5 )= 1.8864 eV Re[Sigma]= -32.901141 meV Im[Sigma]= 142.235056 meV Z= -0.306010 lam= -4.267868
E( 6 )= 2.0799 eV Re[Sigma]= 18.863024 meV Im[Sigma]= 13.164370 meV Z= 0.498062 lam= 1.007783
-------------------------------------------------------------------
ik = 46 coord.: 0.0400000 0.0400000 0.0400000
-------------------------------------------------------------------
E( 2 )= -0.9835 eV Re[Sigma]= -17.132730 meV Im[Sigma]= 27.963038 meV Z= 0.302053 lam= 2.310679
E( 3 )= -0.7737 eV Re[Sigma]= 48.259001 meV Im[Sigma]= 218.030865 meV Z= 0.915229 lam= 0.092622
E( 4 )= -0.6888 eV Re[Sigma]= 86.778056 meV Im[Sigma]= 20.360765 meV Z= 1.553719 lam= -0.356383
E( 5 )= 1.8734 eV Re[Sigma]= -28.830064 meV Im[Sigma]= 149.723100 meV Z= -0.233543 lam= -5.281865
E( 6 )= 2.0878 eV Re[Sigma]= -4.380892 meV Im[Sigma]= 24.902333 meV Z= 0.463009 lam= 1.159783
-------------------------------------------------------------------
ik = 47 coord.: 0.0300000 0.0300000 0.0300000
-------------------------------------------------------------------
E( 2 )= -0.8998 eV Re[Sigma]= -3.322313 meV Im[Sigma]= 92.901714 meV Z= 0.443177 lam= 1.256436
E( 3 )= -0.7633 eV Re[Sigma]= 79.280768 meV Im[Sigma]= 393.822793 meV Z= -0.145463 lam= -7.874600
E( 4 )= -0.6956 eV Re[Sigma]= 96.638998 meV Im[Sigma]= 10.692823 meV Z= 0.725992 lam= 0.377425
E( 5 )= 1.8637 eV Re[Sigma]= -27.894921 meV Im[Sigma]= 161.950591 meV Z= -0.210089 lam= -5.759897
E( 6 )= 2.0942 eV Re[Sigma]= -15.007747 meV Im[Sigma]= 44.464833 meV Z= 0.698284 lam= 0.432082
-------------------------------------------------------------------
ik = 48 coord.: 0.0200000 0.0200000 0.0200000
-------------------------------------------------------------------
E( 2 )= -0.8336 eV Re[Sigma]= 22.374232 meV Im[Sigma]= 222.781305 meV Z= -0.198913 lam= -6.027330
E( 3 )= -0.7555 eV Re[Sigma]= 213.573968 meV Im[Sigma]= 464.473838 meV Z= -0.082980 lam= -13.051043
E( 4 )= -0.7066 eV Re[Sigma]= 113.638096 meV Im[Sigma]= 4.865583 meV Z= 0.524010 lam= 0.908362
E( 5 )= 1.8573 eV Re[Sigma]= -38.796580 meV Im[Sigma]= 199.913971 meV Z= -0.160837 lam= -7.217464
E( 6 )= 2.0999 eV Re[Sigma]= -25.443448 meV Im[Sigma]= 72.430848 meV Z= 14.933169 lam= -0.933035
-------------------------------------------------------------------
ik = 49 coord.: 0.0100000 0.0100000 0.0100000
-------------------------------------------------------------------
E( 2 )= -0.7840 eV Re[Sigma]= -11.456229 meV Im[Sigma]= 302.137337 meV Z= -0.303850 lam= -4.291095
E( 3 )= -0.7506 eV Re[Sigma]= 288.596749 meV Im[Sigma]= 361.318426 meV Z= -0.090015 lam= -12.109269
E( 4 )= -0.7235 eV Re[Sigma]= 145.834394 meV Im[Sigma]= 5.177299 meV Z= 0.376468 lam= 1.656271
E( 5 )= 1.8537 eV Re[Sigma]= -69.380494 meV Im[Sigma]= 217.068979 meV Z= -0.159682 lam= -7.262452
E( 6 )= 2.1055 eV Re[Sigma]= -24.528740 meV Im[Sigma]= 89.487305 meV Z= -1.059073 lam= -1.944222
-------------------------------------------------------------------
ik = 50 coord.: 0.0000000 0.0100000 0.0100000
-------------------------------------------------------------------
E( 2 )= -0.7805 eV Re[Sigma]= 81.847618 meV Im[Sigma]= 337.799796 meV Z= -0.675059 lam= -2.481351
E( 3 )= -0.7562 eV Re[Sigma]= 181.028236 meV Im[Sigma]= 257.810573 meV Z= -0.143914 lam= -7.948613
E( 4 )= -0.7306 eV Re[Sigma]= 159.405544 meV Im[Sigma]= 3.373446 meV Z= 0.334549 lam= 1.989096
E( 5 )= 1.8536 eV Re[Sigma]= -58.496382 meV Im[Sigma]= 232.682749 meV Z= -0.147640 lam= -7.773228
E( 6 )= 2.1099 eV Re[Sigma]= -71.146227 meV Im[Sigma]= 35.614609 meV Z= 0.374457 lam= 1.670533
-------------------------------------------------------------------
ik = 51 coord.: 0.0000000 0.0200000 0.0200000
-------------------------------------------------------------------
E( 2 )= -0.8280 eV Re[Sigma]= 9.999090 meV Im[Sigma]= 194.925612 meV Z= -0.317368 lam= -4.150919
E( 3 )= -0.7775 eV Re[Sigma]= 96.145221 meV Im[Sigma]= 180.855679 meV Z= -0.527237 lam= -2.896682
E( 4 )= -0.7245 eV Re[Sigma]= 119.790400 meV Im[Sigma]= 1.662981 meV Z= 0.450411 lam= 1.220194
E( 5 )= 1.8547 eV Re[Sigma]= -19.441737 meV Im[Sigma]= 200.668755 meV Z= -0.174988 lam= -6.714666
E( 6 )= 2.1058 eV Re[Sigma]= -61.846339 meV Im[Sigma]= 81.306083 meV Z= -49.153889 lam= -1.020344
-------------------------------------------------------------------
ik = 52 coord.: 0.0000000 0.0300000 0.0300000
-------------------------------------------------------------------
E( 2 )= -0.8923 eV Re[Sigma]= 21.984562 meV Im[Sigma]= 242.565416 meV Z= -0.181978 lam= -6.495176
E( 3 )= -0.8118 eV Re[Sigma]= 72.626466 meV Im[Sigma]= 96.458861 meV Z= 1.704540 lam= -0.413332
E( 4 )= -0.7287 eV Re[Sigma]= 91.936820 meV Im[Sigma]= 1.686235 meV Z= 0.546248 lam= 0.830670
E( 5 )= 1.8518 eV Re[Sigma]= 25.491071 meV Im[Sigma]= 143.101967 meV Z= -0.871300 lam= -2.147711
E( 6 )= 2.1047 eV Re[Sigma]= -64.978994 meV Im[Sigma]= 52.247774 meV Z= 0.804100 lam= 0.243626
-------------------------------------------------------------------
ik = 53 coord.: 0.0000000 0.0400000 0.0400000
-------------------------------------------------------------------
E( 2 )= -0.9730 eV Re[Sigma]= 5.044565 meV Im[Sigma]= 143.683219 meV Z= 1.489564 lam= -0.328663
E( 3 )= -0.8581 eV Re[Sigma]= 64.951979 meV Im[Sigma]= 75.492198 meV Z= 1.549936 lam= -0.354812
E( 4 )= -0.7419 eV Re[Sigma]= 68.436376 meV Im[Sigma]= 2.014548 meV Z= 0.646178 lam= 0.547562
E( 5 )= 1.8391 eV Re[Sigma]= 36.927610 meV Im[Sigma]= 121.028196 meV Z= -0.782002 lam= -2.278769
E( 6 )= 2.1135 eV Re[Sigma]= -44.693546 meV Im[Sigma]= 25.479287 meV Z= 0.440599 lam= 1.269636
-------------------------------------------------------------------
ik = 54 coord.: 0.0000000 0.0500000 0.0500000
-------------------------------------------------------------------
E( 2 )= -1.0693 eV Re[Sigma]= -56.714589 meV Im[Sigma]= 86.010605 meV Z= 1.732073 lam= -0.422657
E( 3 )= -0.9150 eV Re[Sigma]= 55.931205 meV Im[Sigma]= 43.400232 meV Z= 0.496005 lam= 1.016108
E( 4 )= -0.7633 eV Re[Sigma]= 44.616690 meV Im[Sigma]= 1.315853 meV Z= 0.692311 lam= 0.444438
E( 5 )= 1.8130 eV Re[Sigma]= 31.661093 meV Im[Sigma]= 20.029655 meV Z= 0.318267 lam= 2.142012
E( 6 )= 2.1366 eV Re[Sigma]= -17.486128 meV Im[Sigma]= 23.949310 meV Z= 0.528791 lam= 0.891108
-------------------------------------------------------------------
ik = 55 coord.: 0.0000000 0.0600000 0.0600000
-------------------------------------------------------------------
E( 2 )= -1.1794 eV Re[Sigma]= -14.862613 meV Im[Sigma]= 116.717290 meV Z= -1.496342 lam= -1.668296
E( 3 )= -0.9811 eV Re[Sigma]= 51.548014 meV Im[Sigma]= 48.104870 meV Z= 0.754222 lam= 0.325870
E( 4 )= -0.7925 eV Re[Sigma]= 31.160061 meV Im[Sigma]= 0.550784 meV Z= 0.722904 lam= 0.383309
E( 5 )= 1.7735 eV Re[Sigma]= 5.736084 meV Im[Sigma]= 44.067770 meV Z= 0.426690 lam= 1.343624
E( 6 )= 2.1735 eV Re[Sigma]= -9.354657 meV Im[Sigma]= 23.458292 meV Z= 0.812105 lam= 0.231368
-------------------------------------------------------------------
ik = 56 coord.: 0.0000000 0.0700000 0.0700000
-------------------------------------------------------------------
E( 2 )= -1.3015 eV Re[Sigma]= -45.397268 meV Im[Sigma]= 32.875114 meV Z= 0.466017 lam= 1.145844
E( 3 )= -1.0549 eV Re[Sigma]= 31.576828 meV Im[Sigma]= 52.950308 meV Z= 6.376445 lam= -0.843173
E( 4 )= -0.8293 eV Re[Sigma]= 18.841552 meV Im[Sigma]= 0.141211 meV Z= 0.760940 lam= 0.314164
E( 5 )= 1.7228 eV Re[Sigma]= 26.886581 meV Im[Sigma]= 116.241570 meV Z= -0.393993 lam= -3.538118
E( 6 )= 2.2213 eV Re[Sigma]= -6.868892 meV Im[Sigma]= 15.200450 meV Z= 1.121384 lam= -0.108245
-------------------------------------------------------------------
ik = 57 coord.: 0.0000000 0.0800000 0.0800000
-------------------------------------------------------------------
E( 2 )= -1.4336 eV Re[Sigma]= 5.719686 meV Im[Sigma]= 103.984182 meV Z= -0.456505 lam= -3.190556
E( 3 )= -1.1352 eV Re[Sigma]= 21.705490 meV Im[Sigma]= 39.868342 meV Z= 2.167236 lam= -0.538583
E( 4 )= -0.8736 eV Re[Sigma]= 9.513754 meV Im[Sigma]= 0.017282 meV Z= 0.796510 lam= 0.255477
E( 5 )= 1.6631 eV Re[Sigma]= 61.697302 meV Im[Sigma]= 35.706218 meV Z= 1.003270 lam= -0.003260
E( 6 )= 2.2762 eV Re[Sigma]= -3.619910 meV Im[Sigma]= 0.730816 meV Z= 0.553049 lam= 0.808157
-------------------------------------------------------------------
ik = 58 coord.: 0.0000000 0.0900000 0.0900000
-------------------------------------------------------------------
E( 2 )= -1.5739 eV Re[Sigma]= -37.388105 meV Im[Sigma]= 23.313004 meV Z= 0.813097 lam= 0.229865
E( 3 )= -1.2208 eV Re[Sigma]= 12.180969 meV Im[Sigma]= 27.851437 meV Z= 3.621766 lam= -0.723892
E( 4 )= -0.9252 eV Re[Sigma]= 1.657578 meV Im[Sigma]= 0.000911 meV Z= 0.829164 lam= 0.206034
E( 5 )= 1.5962 eV Re[Sigma]= 44.925473 meV Im[Sigma]= 13.626792 meV Z= 0.730127 lam= 0.369625
E( 6 )= 2.3347 eV Re[Sigma]= -4.446952 meV Im[Sigma]= 18.962438 meV Z= 0.948965 lam= 0.053780
-------------------------------------------------------------------
ik = 59 coord.: 0.0000000 0.1000000 0.1000000
-------------------------------------------------------------------
E( 2 )= -1.7208 eV Re[Sigma]= 16.112452 meV Im[Sigma]= 8.752491 meV Z= 0.550357 lam= 0.817003
E( 3 )= -1.3105 eV Re[Sigma]= 10.558702 meV Im[Sigma]= 0.193661 meV Z= 0.745606 lam= 0.341191
E( 4 )= -0.9841 eV Re[Sigma]= -4.158136 meV Im[Sigma]= 0.000020 meV Z= 0.858976 lam= 0.164176
E( 5 )= 1.5230 eV Re[Sigma]= 30.936498 meV Im[Sigma]= 24.444240 meV Z= 0.918831 lam= 0.088340
E( 6 )= 2.3930 eV Re[Sigma]= -15.809346 meV Im[Sigma]= 25.698958 meV Z= 1.392138 lam= -0.281680
-------------------------------------------------------------------
ik = 60 coord.: 0.0000000 0.1100000 0.1100000
-------------------------------------------------------------------
E( 2 )= -1.8727 eV Re[Sigma]= -12.046551 meV Im[Sigma]= 3.102878 meV Z= 0.529417 lam= 0.888870
E( 3 )= -1.4034 eV Re[Sigma]= 6.686476 meV Im[Sigma]= 0.053336 meV Z= 0.783189 lam= 0.276831
E( 4 )= -1.0500 eV Re[Sigma]= -7.611129 meV Im[Sigma]= 0.000000 meV Z= 0.886268 lam= 0.128327
E( 5 )= 1.4446 eV Re[Sigma]= 41.443689 meV Im[Sigma]= 9.382711 meV Z= 0.689019 lam= 0.451339
E( 6 )= 2.4476 eV Re[Sigma]= -23.643933 meV Im[Sigma]= 23.468928 meV Z= 0.846703 lam= 0.181051
-------------------------------------------------------------------
ik = 61 coord.: 0.0000000 0.1200000 0.1200000
-------------------------------------------------------------------
E( 2 )= -2.0285 eV Re[Sigma]= 19.134846 meV Im[Sigma]= 0.498741 meV Z= 0.533533 lam= 0.874299
E( 3 )= -1.4987 eV Re[Sigma]= 2.271991 meV Im[Sigma]= 0.038923 meV Z= 0.832049 lam= 0.201852
E( 4 )= -1.1226 eV Re[Sigma]= -9.500545 meV Im[Sigma]= 0.000000 meV Z= 0.939893 lam= 0.063951
E( 5 )= 1.3618 eV Re[Sigma]= 27.943073 meV Im[Sigma]= 0.045817 meV Z= 0.773246 lam= 0.293249
E( 6 )= 2.4952 eV Re[Sigma]= -8.237757 meV Im[Sigma]= 21.361406 meV Z= 0.912100 lam= 0.096371
-------------------------------------------------------------------
ik = 62 coord.: 0.0000000 0.1300000 0.1300000
-------------------------------------------------------------------
E( 2 )= -2.1871 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 3 )= -1.5956 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 4 )= -1.2015 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 5 )= 1.2752 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
E( 6 )= 2.5331 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 )= -2.3477 eV Re[Sigma]= -24.612692 meV Im[Sigma]= 4.096254 meV Z= 0.476363 lam= 1.099240
E( 3 )= -1.6934 eV Re[Sigma]= 9.743713 meV Im[Sigma]= 12.198534 meV Z= 0.753457 lam= 0.327217
E( 4 )= -1.2862 eV Re[Sigma]= -11.684751 meV Im[Sigma]= 0.000000 meV Z= 0.886301 lam= 0.128285
E( 5 )= 1.1856 eV Re[Sigma]= 58.042414 meV Im[Sigma]= 20.670381 meV Z= 0.744867 lam= 0.342521
E( 6 )= 2.5592 eV Re[Sigma]= -70.365047 meV Im[Sigma]= 77.866494 meV Z= 0.668300 lam= 0.496334
-------------------------------------------------------------------
ik = 64 coord.: 0.0000000 0.1500000 0.1500000
-------------------------------------------------------------------
E( 2 )= -2.5097 eV Re[Sigma]= -29.726330 meV Im[Sigma]= 47.886535 meV Z= -18.603955 lam= -1.053752
E( 3 )= -1.7916 eV Re[Sigma]= 9.610850 meV Im[Sigma]= 10.812822 meV Z= 0.712147 lam= 0.404204
E( 4 )= -1.3761 eV Re[Sigma]= -12.668083 meV Im[Sigma]= 0.000000 meV Z= 0.891037 lam= 0.122288
E( 5 )= 1.0939 eV Re[Sigma]= 65.082656 meV Im[Sigma]= 26.160935 meV Z= 1.194717 lam= -0.162982
E( 6 )= 2.5726 eV Re[Sigma]= -10.976455 meV Im[Sigma]= 165.771836 meV Z= -0.219235 lam= -5.561325
-------------------------------------------------------------------
ik = 65 coord.: 0.0000000 0.1600000 0.1600000
-------------------------------------------------------------------
E( 2 )= -2.6728 eV Re[Sigma]= -8.624099 meV Im[Sigma]= 92.930505 meV Z= -0.482291 lam= -3.073437
E( 3 )= -1.8895 eV Re[Sigma]= 11.015501 meV Im[Sigma]= 17.152415 meV Z= 1.014554 lam= -0.014345
E( 4 )= -1.4708 eV Re[Sigma]= -13.247809 meV Im[Sigma]= 0.000000 meV Z= 0.895576 lam= 0.116600
E( 5 )= 1.0008 eV Re[Sigma]= 70.600926 meV Im[Sigma]= 24.416019 meV Z= 0.627572 lam= 0.593443
E( 6 )= 2.5726 eV Re[Sigma]= -2.005367 meV Im[Sigma]= 66.129137 meV Z= 0.268866 lam= 2.719328
-------------------------------------------------------------------
ik = 66 coord.: 0.0000000 0.1700000 0.1700000
-------------------------------------------------------------------
E( 2 )= -2.8366 eV Re[Sigma]= -24.813022 meV Im[Sigma]= 50.228997 meV Z= -9.214212 lam= -1.108528
E( 3 )= -1.9866 eV Re[Sigma]= 17.247133 meV Im[Sigma]= 15.763590 meV Z= 0.835992 lam= 0.196184
E( 4 )= -1.5694 eV Re[Sigma]= -13.454126 meV Im[Sigma]= 0.000000 meV Z= 0.899305 lam= 0.111970
E( 5 )= 0.9072 eV Re[Sigma]= 59.236660 meV Im[Sigma]= 52.253432 meV Z= 2.778516 lam= -0.640096
E( 6 )= 2.5595 eV Re[Sigma]= -22.725460 meV Im[Sigma]= 170.636040 meV Z= -0.393993 lam= -3.538117
-------------------------------------------------------------------
ik = 67 coord.: 0.0000000 0.1800000 0.1800000
-------------------------------------------------------------------
E( 2 )= -3.0012 eV Re[Sigma]= -16.053350 meV Im[Sigma]= 36.861836 meV Z= 0.787416 lam= 0.269977
E( 3 )= -2.0826 eV Re[Sigma]= 16.296468 meV Im[Sigma]= 12.184457 meV Z= 0.921353 lam= 0.085360
E( 4 )= -1.6713 eV Re[Sigma]= -13.311452 meV Im[Sigma]= 0.000000 meV Z= 0.902338 lam= 0.108233
E( 5 )= 0.8141 eV Re[Sigma]= 64.583126 meV Im[Sigma]= 23.396385 meV Z= 0.459391 lam= 1.176794
E( 6 )= 2.5338 eV Re[Sigma]= 59.357604 meV Im[Sigma]= 253.741553 meV Z= -0.109279 lam= -10.150899
-------------------------------------------------------------------
ik = 68 coord.: 0.0000000 0.1900000 0.1900000
-------------------------------------------------------------------
E( 2 )= -3.1665 eV Re[Sigma]= -4.524440 meV Im[Sigma]= 46.079031 meV Z= 0.825554 lam= 0.211308
E( 3 )= -2.1768 eV Re[Sigma]= 13.595388 meV Im[Sigma]= 14.194304 meV Z= 1.359395 lam= -0.264379
E( 4 )= -1.7758 eV Re[Sigma]= -12.821167 meV Im[Sigma]= 0.000000 meV Z= 0.904698 lam= 0.105341
E( 5 )= 0.7222 eV Re[Sigma]= 72.099085 meV Im[Sigma]= 58.327243 meV Z= 2.771476 lam= -0.639181
E( 6 )= 2.4961 eV Re[Sigma]= 97.465690 meV Im[Sigma]= 118.146024 meV Z= -62.396619 lam= -1.016027
-------------------------------------------------------------------
ik = 69 coord.: 0.0000000 0.2000000 0.2000000
-------------------------------------------------------------------
E( 2 )= -3.3329 eV Re[Sigma]= 1.387048 meV Im[Sigma]= 55.979740 meV Z= 0.851770 lam= 0.174025
E( 3 )= -2.2689 eV Re[Sigma]= 13.090832 meV Im[Sigma]= 16.093387 meV Z= 1.609764 lam= -0.378791
E( 4 )= -1.8822 eV Re[Sigma]= -11.929976 meV Im[Sigma]= 0.000000 meV Z= 0.905819 lam= 0.103974
E( 5 )= 0.6326 eV Re[Sigma]= 10.616859 meV Im[Sigma]= 168.774278 meV Z= 3.660177 lam= -0.726789
E( 6 )= 2.4472 eV Re[Sigma]= 89.097993 meV Im[Sigma]= 47.642690 meV Z= 0.441607 lam= 1.264459
-------------------------------------------------------------------
ik = 70 coord.: 0.0000000 0.2100000 0.2100000
-------------------------------------------------------------------
E( 2 )= -3.5004 eV Re[Sigma]= -12.808558 meV Im[Sigma]= 95.870893 meV Z= 0.526678 lam= 0.898693
E( 3 )= -2.3586 eV Re[Sigma]= 14.120628 meV Im[Sigma]= 12.797612 meV Z= 1.148873 lam= -0.129582
E( 4 )= -1.9897 eV Re[Sigma]= -10.239814 meV Im[Sigma]= 0.000000 meV Z= 0.904876 lam= 0.105124
E( 5 )= 0.5462 eV Re[Sigma]= -7.053121 meV Im[Sigma]= 4.269880 meV Z= 0.473640 lam= 1.111309
E( 6 )= 2.3882 eV Re[Sigma]= 76.920173 meV Im[Sigma]= 28.943432 meV Z= 0.450581 lam= 1.219358
-------------------------------------------------------------------
ik = 71 coord.: 0.0000000 0.2200000 0.2200000
-------------------------------------------------------------------
E( 2 )= -3.6696 eV Re[Sigma]= -47.853577 meV Im[Sigma]= 22.663306 meV Z= 0.378183 lam= 1.644220
E( 3 )= -2.4454 eV Re[Sigma]= 15.111979 meV Im[Sigma]= 12.149723 meV Z= 1.126364 lam= -0.112187
E( 4 )= -2.0976 eV Re[Sigma]= -7.286015 meV Im[Sigma]= 0.000000 meV Z= 0.901870 lam= 0.108807
E( 5 )= 0.4637 eV Re[Sigma]= 15.531611 meV Im[Sigma]= 11.097128 meV Z= 0.766158 lam= 0.305213
E( 6 )= 2.3199 eV Re[Sigma]= 68.517253 meV Im[Sigma]= 18.846224 meV Z= 0.460099 lam= 1.173443
-------------------------------------------------------------------
ik = 72 coord.: 0.0000000 0.2300000 0.2300000
-------------------------------------------------------------------
E( 2 )= -3.8407 eV Re[Sigma]= -117.082566 meV Im[Sigma]= 11.139270 meV Z= 0.355991 lam= 1.809057
E( 3 )= -2.5291 eV Re[Sigma]= 17.772984 meV Im[Sigma]= 16.976953 meV Z= 1.523814 lam= -0.343752
E( 4 )= -2.2053 eV Re[Sigma]= -2.450082 meV Im[Sigma]= 0.000000 meV Z= 0.894487 lam= 0.117959
E( 5 )= 0.3861 eV Re[Sigma]= 30.704986 meV Im[Sigma]= 11.456075 meV Z= 0.861099 lam= 0.161306
E( 6 )= 2.2434 eV Re[Sigma]= 64.653127 meV Im[Sigma]= 11.315441 meV Z= 0.477174 lam= 1.095670
-------------------------------------------------------------------
ik = 73 coord.: 0.0000000 0.2400000 0.2400000
-------------------------------------------------------------------
E( 2 )= -4.0142 eV Re[Sigma]= -56.670535 meV Im[Sigma]= 12.446032 meV Z= 0.716047 lam= 0.396556
E( 3 )= -2.6094 eV Re[Sigma]= 26.487224 meV Im[Sigma]= 13.110709 meV Z= 1.281824 lam= -0.219862
E( 4 )= -2.3120 eV Re[Sigma]= 3.850432 meV Im[Sigma]= 0.000000 meV Z= 0.881287 lam= 0.134704
E( 5 )= 0.3140 eV Re[Sigma]= 38.072709 meV Im[Sigma]= 5.767795 meV Z= 0.630866 lam= 0.585123
E( 6 )= 2.1598 eV Re[Sigma]= 63.112487 meV Im[Sigma]= 14.645917 meV Z= 0.654965 lam= 0.526799
-------------------------------------------------------------------
ik = 74 coord.: 0.0000000 0.2500000 0.2500000
-------------------------------------------------------------------
E( 2 )= -4.1902 eV Re[Sigma]= -44.544256 meV Im[Sigma]= 11.262579 meV Z= 0.720144 lam= 0.388611
E( 3 )= -2.6861 eV Re[Sigma]= 32.786801 meV Im[Sigma]= 13.611338 meV Z= 1.156975 lam= -0.135677
E( 4 )= -2.4172 eV Re[Sigma]= 13.905673 meV Im[Sigma]= 0.000000 meV Z= 0.844446 lam= 0.184208
E( 5 )= 0.2480 eV Re[Sigma]= 56.557518 meV Im[Sigma]= 28.123409 meV Z= 1.526641 lam= -0.344967
E( 6 )= 2.0701 eV Re[Sigma]= 60.004582 meV Im[Sigma]= 20.408243 meV Z= 1.601506 lam= -0.375588
-------------------------------------------------------------------
ik = 75 coord.: 0.0000000 0.2600000 0.2600000
-------------------------------------------------------------------
E( 2 )= -4.3691 eV Re[Sigma]= -35.613103 meV Im[Sigma]= 8.440118 meV Z= 0.825746 lam= 0.211025
E( 3 )= -2.7590 eV Re[Sigma]= 24.512183 meV Im[Sigma]= 10.182541 meV Z= 0.522448 lam= 0.914065
E( 4 )= -2.5202 eV Re[Sigma]= 22.573573 meV Im[Sigma]= 0.107252 meV Z= 0.619565 lam= 0.614035
E( 5 )= 0.1888 eV Re[Sigma]= 56.591650 meV Im[Sigma]= 33.134049 meV Z= 3.048557 lam= -0.671976
E( 6 )= 1.9756 eV Re[Sigma]= 50.508317 meV Im[Sigma]= 7.112050 meV Z= 0.578539 lam= 0.728491
-------------------------------------------------------------------
ik = 76 coord.: 0.0000000 0.2700000 0.2700000
-------------------------------------------------------------------
E( 2 )= -4.5510 eV Re[Sigma]= -24.633793 meV Im[Sigma]= 3.570812 meV Z= 0.587350 lam= 0.702561
E( 3 )= -2.8280 eV Re[Sigma]= 13.466151 meV Im[Sigma]= 10.298980 meV Z= 0.469942 lam= 1.127921
E( 4 )= -2.6206 eV Re[Sigma]= 28.126834 meV Im[Sigma]= 1.129310 meV Z= 0.572875 lam= 0.745582
E( 5 )= 0.1366 eV Re[Sigma]= 73.101474 meV Im[Sigma]= 22.777146 meV Z= 0.608120 lam= 0.644413
E( 6 )= 1.8772 eV Re[Sigma]= 51.530772 meV Im[Sigma]= 10.038371 meV Z= 0.757052 lam= 0.320913
-------------------------------------------------------------------
ik = 77 coord.: 0.0000000 0.2800000 0.2800000
-------------------------------------------------------------------
E( 2 )= -4.7359 eV Re[Sigma]= -33.841441 meV Im[Sigma]= 11.624424 meV Z= 0.631547 lam= 0.583414
E( 3 )= -2.8929 eV Re[Sigma]= 8.664507 meV Im[Sigma]= 13.713390 meV Z= 0.484573 lam= 1.063672
E( 4 )= -2.7179 eV Re[Sigma]= 18.794758 meV Im[Sigma]= 22.999278 meV Z= 0.720774 lam= 0.387398
E( 5 )= 0.0917 eV Re[Sigma]= 141.788017 meV Im[Sigma]= 63.460576 meV Z= 0.290007 lam= 2.448198
E( 6 )= 1.7763 eV Re[Sigma]= 46.891080 meV Im[Sigma]= 10.543299 meV Z= 0.915456 lam= 0.092351
-------------------------------------------------------------------
ik = 78 coord.: 0.0000000 0.2900000 0.2900000
-------------------------------------------------------------------
E( 2 )= -4.9238 eV Re[Sigma]= -31.583896 meV Im[Sigma]= 14.385175 meV Z= 0.658925 lam= 0.517623
E( 3 )= -2.9538 eV Re[Sigma]= 3.318778 meV Im[Sigma]= 24.159518 meV Z= 0.515395 lam= 0.940260
E( 4 )= -2.8117 eV Re[Sigma]= 28.648733 meV Im[Sigma]= 28.708931 meV Z= 0.485046 lam= 1.061661
E( 5 )= 0.0542 eV Re[Sigma]= 58.641041 meV Im[Sigma]= 123.513793 meV Z= 0.457908 lam= 1.183843
E( 6 )= 1.6738 eV Re[Sigma]= 49.343300 meV Im[Sigma]= 5.463500 meV Z= 0.774056 lam= 0.291895
-------------------------------------------------------------------
ik = 79 coord.: 0.0000000 0.3000000 0.3000000
-------------------------------------------------------------------
E( 2 )= -5.1145 eV Re[Sigma]= -27.889320 meV Im[Sigma]= 41.538621 meV Z= 0.889703 lam= 0.123970
E( 3 )= -3.0106 eV Re[Sigma]= 2.509013 meV Im[Sigma]= 39.664011 meV Z= 0.873076 lam= 0.145375
E( 4 )= -2.9017 eV Re[Sigma]= 5.488076 meV Im[Sigma]= 21.370171 meV Z= 0.389135 lam= 1.569803
E( 5 )= 0.0240 eV Re[Sigma]= -117.387422 meV Im[Sigma]= 156.001288 meV Z= 2.674473 lam= -0.626095
E( 6 )= 1.5709 eV Re[Sigma]= 49.634676 meV Im[Sigma]= 8.024441 meV Z= 1.056420 lam= -0.053407
-------------------------------------------------------------------
ik = 80 coord.: 0.0000000 0.3100000 0.3100000
-------------------------------------------------------------------
E( 2 )= -5.3077 eV Re[Sigma]= -46.127732 meV Im[Sigma]= 0.002605 meV Z= 0.864625 lam= 0.156571
E( 3 )= -3.0633 eV Re[Sigma]= 9.111346 meV Im[Sigma]= 60.017528 meV Z= 3.268209 lam= -0.694022
E( 4 )= -2.9876 eV Re[Sigma]= 13.516182 meV Im[Sigma]= 21.429166 meV Z= 0.449729 lam= 1.223561
E( 5 )= 0.0010 eV Re[Sigma]= -62.149712 meV Im[Sigma]= 9.711274 meV Z= 0.279732 lam= 2.574846
E( 6 )= 1.4688 eV Re[Sigma]= 52.758117 meV Im[Sigma]= 4.520062 meV Z= 0.890198 lam= 0.123345
-------------------------------------------------------------------
ik = 81 coord.: 0.0000000 0.3200000 0.3200000
-------------------------------------------------------------------
E( 2 )= -5.5030 eV Re[Sigma]= -35.760910 meV Im[Sigma]= 0.000798 meV Z= 0.931120 lam= 0.073975
E( 3 )= -3.1121 eV Re[Sigma]= 13.089973 meV Im[Sigma]= 54.147594 meV Z= 0.773416 lam= 0.292965
E( 4 )= -3.0692 eV Re[Sigma]= 18.219958 meV Im[Sigma]= 54.319662 meV Z= 0.767549 lam= 0.302848
E( 5 )= -0.0154 eV Re[Sigma]= -41.946051 meV Im[Sigma]= 33.282401 meV Z= 0.674123 lam= 0.483409
E( 6 )= 1.3683 eV Re[Sigma]= 55.909097 meV Im[Sigma]= 4.785616 meV Z= 0.964345 lam= 0.036974
-------------------------------------------------------------------
ik = 82 coord.: 0.0000000 0.3300000 0.3300000
-------------------------------------------------------------------
E( 2 )= -5.7000 eV Re[Sigma]= -30.939855 meV Im[Sigma]= 0.000052 meV Z= 0.944464 lam= 0.058802
E( 3 )= -3.1570 eV Re[Sigma]= 12.032637 meV Im[Sigma]= 58.540720 meV Z= 2.178581 lam= -0.540986
E( 4 )= -3.1464 eV Re[Sigma]= -0.883572 meV Im[Sigma]= 53.393411 meV Z= 0.920831 lam= 0.085975
E( 5 )= -0.0256 eV Re[Sigma]= -38.339889 meV Im[Sigma]= 25.546117 meV Z= 0.681455 lam= 0.467449
E( 6 )= 1.2707 eV Re[Sigma]= 58.491629 meV Im[Sigma]= 2.465808 meV Z= 0.919238 lam= 0.087858
-------------------------------------------------------------------
ik = 83 coord.: 0.0000000 0.3400000 0.3400000
-------------------------------------------------------------------
E( 2 )= -5.8981 eV Re[Sigma]= -28.134638 meV Im[Sigma]= 0.000241 meV Z= 0.947803 lam= 0.055071
E( 3 )= -3.2190 eV Re[Sigma]= 11.849518 meV Im[Sigma]= 44.268492 meV Z= 0.346710 lam= 1.884252
E( 4 )= -3.1981 eV Re[Sigma]= 8.784609 meV Im[Sigma]= 69.068002 meV Z= -2.935779 lam= -1.340625
E( 5 )= -0.0301 eV Re[Sigma]= -33.933431 meV Im[Sigma]= 13.951952 meV Z= 0.556877 lam= 0.795728
E( 6 )= 1.1767 eV Re[Sigma]= 66.045655 meV Im[Sigma]= 1.705447 meV Z= 0.838083 lam= 0.193199
-------------------------------------------------------------------
ik = 84 coord.: 0.0000000 0.3500000 0.3500000
-------------------------------------------------------------------
E( 2 )= -6.0967 eV Re[Sigma]= -25.966616 meV Im[Sigma]= 0.001850 meV Z= 0.948013 lam= 0.054838
E( 3 )= -3.2869 eV Re[Sigma]= -0.378588 meV Im[Sigma]= 56.339572 meV Z= 0.430322 lam= 1.323840
E( 4 )= -3.2356 eV Re[Sigma]= 5.936416 meV Im[Sigma]= 83.275078 meV Z= -0.714001 lam= -2.400558
E( 5 )= -0.0300 eV Re[Sigma]= -31.385475 meV Im[Sigma]= 9.407954 meV Z= 0.508184 lam= 0.967791
E( 6 )= 1.0874 eV Re[Sigma]= 68.858003 meV Im[Sigma]= 9.407631 meV Z= 0.591948 lam= 0.689337
-------------------------------------------------------------------
ik = 85 coord.: 0.0000000 0.3600000 0.3600000
-------------------------------------------------------------------
E( 2 )= -6.2953 eV Re[Sigma]= -24.101074 meV Im[Sigma]= 0.006004 meV Z= 0.946524 lam= 0.056498
E( 3 )= -3.3501 eV Re[Sigma]= 4.694198 meV Im[Sigma]= 66.737490 meV Z= 0.562906 lam= 0.776497
E( 4 )= -3.2696 eV Re[Sigma]= 9.749820 meV Im[Sigma]= 91.553194 meV Z= -0.591733 lam= -2.689952
E( 5 )= -0.0259 eV Re[Sigma]= -33.445487 meV Im[Sigma]= 8.344563 meV Z= 0.487213 lam= 1.052492
E( 6 )= 1.0037 eV Re[Sigma]= 64.821425 meV Im[Sigma]= 2.794636 meV Z= 0.545278 lam= 0.833927
-------------------------------------------------------------------
ik = 86 coord.: 0.0000000 0.3700000 0.3700000
-------------------------------------------------------------------
E( 2 )= -6.4932 eV Re[Sigma]= -22.338687 meV Im[Sigma]= 0.014586 meV Z= 0.943834 lam= 0.059509
E( 3 )= -3.4086 eV Re[Sigma]= -2.289755 meV Im[Sigma]= 95.504687 meV Z= 18.780293 lam= -0.946753
E( 4 )= -3.3003 eV Re[Sigma]= 19.584574 meV Im[Sigma]= 108.325252 meV Z= -0.391148 lam= -3.556575
E( 5 )= -0.0190 eV Re[Sigma]= -40.624697 meV Im[Sigma]= 7.760996 meV Z= 0.455027 lam= 1.197674
E( 6 )= 0.9263 eV Re[Sigma]= 62.906053 meV Im[Sigma]= 10.893838 meV Z= 0.577626 lam= 0.731225
-------------------------------------------------------------------
ik = 87 coord.: 0.0000000 0.3800000 0.3800000
-------------------------------------------------------------------
E( 2 )= -6.6897 eV Re[Sigma]= -20.422457 meV Im[Sigma]= 0.030470 meV Z= 0.940069 lam= 0.063752
E( 3 )= -3.4623 eV Re[Sigma]= -11.165019 meV Im[Sigma]= 108.156669 meV Z= -2.380474 lam= -1.420084
E( 4 )= -3.3278 eV Re[Sigma]= 33.550074 meV Im[Sigma]= 109.176146 meV Z= -0.391149 lam= -3.556573
E( 5 )= -0.0103 eV Re[Sigma]= -54.425029 meV Im[Sigma]= 9.288856 meV Z= 0.394299 lam= 1.536149
E( 6 )= 0.8560 eV Re[Sigma]= 54.964069 meV Im[Sigma]= 75.362074 meV Z= -0.758234 lam= -2.318854
-------------------------------------------------------------------
ik = 88 coord.: 0.0000000 0.3900000 0.3900000
-------------------------------------------------------------------
E( 2 )= -6.8843 eV Re[Sigma]= -18.652447 meV Im[Sigma]= 0.057833 meV Z= 0.935702 lam= 0.068717
E( 3 )= -3.5114 eV Re[Sigma]= -21.141046 meV Im[Sigma]= 81.545212 meV Z= 0.464730 lam= 1.151788
E( 4 )= -3.3524 eV Re[Sigma]= 40.185165 meV Im[Sigma]= 85.648892 meV Z= -4.403307 lam= -1.227102
E( 5 )= -0.0010 eV Re[Sigma]= -76.852711 meV Im[Sigma]= 12.914980 meV Z= 0.316233 lam= 2.162227
E( 6 )= 0.7936 eV Re[Sigma]= 70.409360 meV Im[Sigma]= 21.174533 meV Z= 0.594416 lam= 0.682324
-------------------------------------------------------------------
ik = 89 coord.: 0.0000000 0.4000000 0.4000000
-------------------------------------------------------------------
E( 2 )= -7.0763 eV Re[Sigma]= -15.958322 meV Im[Sigma]= 0.102523 meV Z= 0.928466 lam= 0.077045
E( 3 )= -3.5558 eV Re[Sigma]= -23.511411 meV Im[Sigma]= 117.761382 meV Z= 1.233211 lam= -0.189109
E( 4 )= -3.3742 eV Re[Sigma]= 40.924421 meV Im[Sigma]= 71.785303 meV Z= 0.854847 lam= 0.169800
E( 5 )= 0.0078 eV Re[Sigma]= -113.873832 meV Im[Sigma]= 47.358562 meV Z= 0.260584 lam= 2.837541
E( 6 )= 0.7397 eV Re[Sigma]= 64.422988 meV Im[Sigma]= 8.735612 meV Z= 0.371584 lam= 1.691184
-------------------------------------------------------------------
ik = 90 coord.: 0.0000000 0.4100000 0.4100000
-------------------------------------------------------------------
E( 2 )= -7.2651 eV Re[Sigma]= -12.387734 meV Im[Sigma]= 0.172363 meV Z= 0.916386 lam= 0.091243
E( 3 )= -3.5957 eV Re[Sigma]= -75.693120 meV Im[Sigma]= 145.912366 meV Z= -0.606547 lam= -2.648678
E( 4 )= -3.3933 eV Re[Sigma]= 32.513515 meV Im[Sigma]= 85.060839 meV Z= 3.117189 lam= -0.679198
E( 5 )= 0.0151 eV Re[Sigma]= -75.235577 meV Im[Sigma]= 193.767965 meV Z= -0.341884 lam= -3.924971
E( 6 )= 0.6945 eV Re[Sigma]= 93.167493 meV Im[Sigma]= 53.191567 meV Z= 1.242182 lam= -0.194965
-------------------------------------------------------------------
ik = 91 coord.: 0.0000000 0.4200000 0.4200000
-------------------------------------------------------------------
E( 2 )= -7.4499 eV Re[Sigma]= -0.492253 meV Im[Sigma]= 0.277188 meV Z= 0.842819 lam= 0.186494
E( 3 )= -3.6310 eV Re[Sigma]= -83.331221 meV Im[Sigma]= 47.314370 meV Z= 0.284287 lam= 2.517573
E( 4 )= -3.4100 eV Re[Sigma]= 28.614427 meV Im[Sigma]= 65.282121 meV Z= 0.521592 lam= 0.917207
E( 5 )= 0.0201 eV Re[Sigma]= -26.659491 meV Im[Sigma]= 191.338645 meV Z= -0.248568 lam= -5.023048
E( 6 )= 0.6583 eV Re[Sigma]= 69.804338 meV Im[Sigma]= 138.791196 meV Z= -4.660723 lam= -1.214559
-------------------------------------------------------------------
ik = 92 coord.: 0.0000000 0.4300000 0.4300000
-------------------------------------------------------------------
E( 2 )= -7.6300 eV Re[Sigma]= -35.034674 meV Im[Sigma]= 45.577640 meV Z= 2.137343 lam= -0.532129
E( 3 )= -3.6619 eV Re[Sigma]= -71.296906 meV Im[Sigma]= 84.401556 meV Z= 1.833875 lam= -0.454707
E( 4 )= -3.4243 eV Re[Sigma]= 24.168815 meV Im[Sigma]= 66.625269 meV Z= 0.491732 lam= 1.033628
E( 5 )= 0.0226 eV Re[Sigma]= -6.680073 meV Im[Sigma]= 200.969583 meV Z= -0.279547 lam= -4.577216
E( 6 )= 0.6306 eV Re[Sigma]= -29.125505 meV Im[Sigma]= 34.303463 meV Z= 0.273981 lam= 2.649890
-------------------------------------------------------------------
ik = 93 coord.: 0.0000000 0.4400000 0.4400000
-------------------------------------------------------------------
E( 2 )= -7.8046 eV Re[Sigma]= -31.168501 meV Im[Sigma]= 5.236714 meV Z= 0.642653 lam= 0.556050
E( 3 )= -3.6885 eV Re[Sigma]= -75.749919 meV Im[Sigma]= 46.410321 meV Z= 0.367144 lam= 1.723728
E( 4 )= -3.4364 eV Re[Sigma]= 24.180302 meV Im[Sigma]= 72.515437 meV Z= 0.714598 lam= 0.399388
E( 5 )= 0.0224 eV Re[Sigma]= 3.377656 meV Im[Sigma]= 200.423571 meV Z= -0.416619 lam= -3.400275
E( 6 )= 0.6106 eV Re[Sigma]= 7.050892 meV Im[Sigma]= 26.613775 meV Z= 0.349613 lam= 1.860302
-------------------------------------------------------------------
ik = 94 coord.: 0.0000000 0.4500000 0.4500000
-------------------------------------------------------------------
E( 2 )= -7.9725 eV Re[Sigma]= -21.529525 meV Im[Sigma]= 3.058660 meV Z= 0.651576 lam= 0.534741
E( 3 )= -3.7108 eV Re[Sigma]= -56.512967 meV Im[Sigma]= 27.772991 meV Z= 0.326506 lam= 2.062727
E( 4 )= -3.4464 eV Re[Sigma]= 20.074759 meV Im[Sigma]= 77.469178 meV Z= 0.655327 lam= 0.525955
E( 5 )= 0.0202 eV Re[Sigma]= 8.387562 meV Im[Sigma]= 182.624101 meV Z= -0.664820 lam= -2.504166
E( 6 )= 0.5972 eV Re[Sigma]= 15.477076 meV Im[Sigma]= 73.068556 meV Z= 0.839521 lam= 0.191155
-------------------------------------------------------------------
ik = 95 coord.: 0.0000000 0.4600000 0.4600000
-------------------------------------------------------------------
E( 2 )= -8.1319 eV Re[Sigma]= -29.635661 meV Im[Sigma]= 5.822835 meV Z= 0.866805 lam= 0.153662
E( 3 )= -3.7289 eV Re[Sigma]= -48.915326 meV Im[Sigma]= 71.969856 meV Z= 3.567977 lam= -0.719729
E( 4 )= -3.4544 eV Re[Sigma]= 18.540828 meV Im[Sigma]= 87.555709 meV Z= 1.623830 lam= -0.384172
E( 5 )= 0.0167 eV Re[Sigma]= 6.809942 meV Im[Sigma]= 189.112046 meV Z= -0.436879 lam= -3.288964
E( 6 )= 0.5889 eV Re[Sigma]= 2.306947 meV Im[Sigma]= 134.575371 meV Z= -0.275724 lam= -4.626820
-------------------------------------------------------------------
ik = 96 coord.: 0.0000000 0.4700000 0.4700000
-------------------------------------------------------------------
E( 2 )= -8.2797 eV Re[Sigma]= -18.183548 meV Im[Sigma]= 20.878880 meV Z= 1.131027 lam= -0.115848
E( 3 )= -3.7430 eV Re[Sigma]= -50.366966 meV Im[Sigma]= 56.463481 meV Z= 0.487017 lam= 1.053316
E( 4 )= -3.4606 eV Re[Sigma]= 9.979711 meV Im[Sigma]= 103.649006 meV Z= -4.486329 lam= -1.222899
E( 5 )= 0.0129 eV Re[Sigma]= 8.942977 meV Im[Sigma]= 163.741009 meV Z= -0.705277 lam= -2.417883
E( 6 )= 0.5843 eV Re[Sigma]= -19.885051 meV Im[Sigma]= 148.724242 meV Z= -0.170559 lam= -6.863089
-------------------------------------------------------------------
ik = 97 coord.: 0.0000000 0.4800000 0.4800000
-------------------------------------------------------------------
E( 2 )= -8.4094 eV Re[Sigma]= -34.915546 meV Im[Sigma]= 11.432155 meV Z= 0.867397 lam= 0.152874
E( 3 )= -3.7530 eV Re[Sigma]= -49.995738 meV Im[Sigma]= 84.605257 meV Z= 45.041537 lam= -0.977798
E( 4 )= -3.4649 eV Re[Sigma]= 4.008334 meV Im[Sigma]= 108.972022 meV Z= -0.995032 lam= -2.004992
E( 5 )= 0.0094 eV Re[Sigma]= -4.244050 meV Im[Sigma]= 179.398832 meV Z= -0.451098 lam= -3.216814
E( 6 )= 0.5820 eV Re[Sigma]= -31.362099 meV Im[Sigma]= 141.184956 meV Z= -0.189545 lam= -6.275781
-------------------------------------------------------------------
ik = 98 coord.: 0.0000000 0.4900000 0.4900000
-------------------------------------------------------------------
E( 2 )= -8.5064 eV Re[Sigma]= -36.725273 meV Im[Sigma]= 6.071082 meV Z= 0.648392 lam= 0.542278
E( 3 )= -3.7590 eV Re[Sigma]= -61.711570 meV Im[Sigma]= 93.548358 meV Z= -0.706086 lam= -2.416258
E( 4 )= -3.4675 eV Re[Sigma]= -2.735698 meV Im[Sigma]= 99.855860 meV Z= -0.835277 lam= -2.197208
E( 5 )= 0.0071 eV Re[Sigma]= -59.120521 meV Im[Sigma]= 247.300863 meV Z= -0.143651 lam= -7.961325
E( 6 )= 0.5811 eV Re[Sigma]= -35.373180 meV Im[Sigma]= 129.628588 meV Z= -0.229872 lam= -5.350246
-------------------------------------------------------------------
1 2 -7.8836 -37.1973 59.4318 0.4970 1.0121
2 2 -7.8742 14.5889 121.9743 -0.9231 -2.0833
3 2 -7.8461 56.5828 24.3607 0.4854 1.0601
4 2 -7.8001 34.7720 79.0568 -0.4043 -3.4736
5 2 -7.7375 10.0167 15.9719 0.5839 0.7126
6 2 -7.6599 16.0958 5.7954 0.6844 0.4612
7 2 -7.5687 15.6674 3.9104 0.7451 0.3420
8 2 -7.4658 14.3553 2.5509 0.7765 0.2879
9 2 -7.3524 12.8583 1.5891 0.7963 0.2558
10 2 -7.2299 11.4356 0.9396 0.8119 0.2317
11 2 -7.0995 10.0745 0.5239 0.8256 0.2113
12 2 -6.9623 9.0116 0.2728 0.8380 0.1933
13 2 -6.8190 9.5409 0.1306 0.8462 0.1818
14 2 -6.5171 8.6964 0.0206 0.8638 0.1577
15 2 -6.3597 7.0347 0.0058 0.8729 0.1457
16 2 -6.1985 5.8546 0.0007 0.8794 0.1371
17 2 -6.0339 4.6204 0.0002 0.8854 0.1295
18 2 -5.8663 4.2348 0.0021 0.8982 0.1133
19 2 -5.6957 -0.2054 0.0061 0.8928 0.1201
20 2 -5.5224 -2.7522 0.0121 0.8865 0.1281
21 2 -5.3465 -8.7669 0.0192 0.8614 0.1609
22 2 -5.1682 -46.2657 9.0432 0.5547 0.8027
23 2 -4.9875 17.9012 52.5045 -2.4144 -1.4142
24 2 -4.8045 9.1766 33.1821 2.4658 -0.5944
25 2 -4.6194 0.0000 0.0000 1.0000 0.0000
26 2 -4.4323 0.0000 0.0000 1.0000 0.0000
27 2 -4.2434 0.0000 0.0000 1.0000 0.0000
28 2 -4.0527 11.5834 2.9175 0.8121 0.2313
29 2 -3.8607 6.5172 0.0014 0.8147 0.2275
30 2 -3.6675 -6.0180 0.2767 0.7353 0.3601
31 2 -3.4736 10.1819 21.0420 2.0966 -0.5230
32 2 -3.2794 5.7764 14.8548 1.1325 -0.1170
33 2 -3.0853 12.8644 3.5142 0.7193 0.3903
34 2 -2.8921 3.6687 8.7739 0.8848 0.1302
35 2 -2.7002 9.8295 2.9895 0.6997 0.4293
36 2 -2.5106 1.6736 11.7273 1.1182 -0.1057
37 2 -2.3240 -0.2722 7.3229 1.1455 -0.1270
38 2 -2.1415 -13.1331 6.2591 0.9188 0.0884
39 2 -1.9640 0.4295 29.3371 1.7793 -0.4380
40 2 -1.7930 -25.3770 64.4697 0.9760 0.0246
41 2 -1.6296 50.1954 16.8381 0.6977 0.4333
42 2 -1.4753 29.3467 36.2403 1.0485 -0.0462
43 2 -1.3319 13.5130 54.5612 -1.2851 -1.7781
44 2 -1.2010 2.7638 20.5446 0.6837 0.4626
45 2 -1.0843 -8.7085 41.2849 0.6714 0.4894
46 2 -0.9835 -17.1327 27.9630 0.3021 2.3107
47 2 -0.8998 -3.3223 92.9017 0.4432 1.2564
48 2 -0.8336 22.3742 222.7813 -0.1989 -6.0273
49 2 -0.7840 -11.4562 302.1373 -0.3039 -4.2911
50 2 -0.7805 81.8476 337.7998 -0.6751 -2.4814
51 2 -0.8280 9.9991 194.9256 -0.3174 -4.1509
52 2 -0.8923 21.9846 242.5654 -0.1820 -6.4952
53 2 -0.9730 5.0446 143.6832 1.4896 -0.3287
54 2 -1.0693 -56.7146 86.0106 1.7321 -0.4227
55 2 -1.1794 -14.8626 116.7173 -1.4963 -1.6683
56 2 -1.3015 -45.3973 32.8751 0.4660 1.1458
57 2 -1.4336 5.7197 103.9842 -0.4565 -3.1906
58 2 -1.5739 -37.3881 23.3130 0.8131 0.2299
59 2 -1.7208 16.1125 8.7525 0.5504 0.8170
60 2 -1.8727 -12.0466 3.1029 0.5294 0.8889
61 2 -2.0285 19.1348 0.4987 0.5335 0.8743
62 2 -2.1871 0.0000 0.0000 1.0000 0.0000
63 2 -2.3477 -24.6127 4.0963 0.4764 1.0992
64 2 -2.5097 -29.7263 47.8865 -18.6040 -1.0538
65 2 -2.6728 -8.6241 92.9305 -0.4823 -3.0734
66 2 -2.8366 -24.8130 50.2290 -9.2142 -1.1085
67 2 -3.0012 -16.0533 36.8618 0.7874 0.2700
68 2 -3.1665 -4.5244 46.0790 0.8256 0.2113
69 2 -3.3329 1.3870 55.9797 0.8518 0.1740
70 2 -3.5004 -12.8086 95.8709 0.5267 0.8987
71 2 -3.6696 -47.8536 22.6633 0.3782 1.6442
72 2 -3.8407 -117.0826 11.1393 0.3560 1.8091
73 2 -4.0142 -56.6705 12.4460 0.7160 0.3966
74 2 -4.1902 -44.5443 11.2626 0.7201 0.3886
75 2 -4.3691 -35.6131 8.4401 0.8257 0.2110
76 2 -4.5510 -24.6338 3.5708 0.5874 0.7026
77 2 -4.7359 -33.8414 11.6244 0.6315 0.5834
78 2 -4.9238 -31.5839 14.3852 0.6589 0.5176
79 2 -5.1145 -27.8893 41.5386 0.8897 0.1240
80 2 -5.3077 -46.1277 0.0026 0.8646 0.1566
81 2 -5.5030 -35.7609 0.0008 0.9311 0.0740
82 2 -5.7000 -30.9399 0.0001 0.9445 0.0588
83 2 -5.8981 -28.1346 0.0002 0.9478 0.0551
84 2 -6.0967 -25.9666 0.0019 0.9480 0.0548
85 2 -6.2953 -24.1011 0.0060 0.9465 0.0565
86 2 -6.4932 -22.3387 0.0146 0.9438 0.0595
87 2 -6.6897 -20.4225 0.0305 0.9401 0.0638
88 2 -6.8843 -18.6524 0.0578 0.9357 0.0687
89 2 -7.0763 -15.9583 0.1025 0.9285 0.0770
90 2 -7.2651 -12.3877 0.1724 0.9164 0.0912
91 2 -7.4499 -0.4923 0.2772 0.8428 0.1865
92 2 -7.6300 -35.0347 45.5776 2.1373 -0.5321
93 2 -7.8046 -31.1685 5.2367 0.6427 0.5560
94 2 -7.9725 -21.5295 3.0587 0.6516 0.5347
95 2 -8.1319 -29.6357 5.8228 0.8668 0.1537
96 2 -8.2797 -18.1835 20.8789 1.1310 -0.1158
97 2 -8.4094 -34.9155 11.4322 0.8674 0.1529
98 2 -8.5064 -36.7253 6.0711 0.6484 0.5423
1 3 -2.0019 -80.5836 90.1200 -5.5479 -1.1802
2 3 -2.0012 -74.0756 100.8292 -1.8607 -1.5374
3 3 -1.9992 -64.9229 108.2375 -40.8398 -1.0245
4 3 -1.9956 -56.9187 107.2213 0.8058 0.2410
5 3 -1.9906 -50.5586 105.2523 1.2235 -0.1827
6 3 -1.9840 -35.0279 93.1500 1.2499 -0.1999
7 3 -1.9758 -37.6853 82.3246 0.4109 1.4339
8 3 -1.9659 -31.0866 87.5165 1.3477 -0.2580
9 3 -1.9541 -39.5914 75.7667 0.4218 1.3709
10 3 -1.9402 -32.2926 68.6952 0.3860 1.5905
11 3 -1.9243 -44.4208 87.6202 -41.6431 -1.0240
12 3 -1.9061 -58.1772 60.8819 0.3507 1.8514
13 3 -1.8854 -70.3128 53.3680 0.2731 2.6611
14 3 -1.8361 -93.7249 142.8941 -0.6996 -2.4293
15 3 -1.8071 -109.1149 374.2484 -0.1136 -9.8003
16 3 -1.7752 2.3585 224.3287 1.8675 -0.4645
17 3 -1.7519 20.2819 366.0098 -0.9718 -2.0290
18 3 -1.7483 46.8237 351.0532 0.4776 1.0938
19 3 -1.7408 26.1689 385.6762 4.2626 -0.7654
20 3 -1.7292 41.6662 411.6944 -1.7792 -1.5620
21 3 -1.7131 82.3839 443.3299 -0.6351 -2.5744
22 3 -1.6924 226.1495 543.7937 -0.0946 -11.5726
23 3 -1.6671 303.6328 210.5004 0.2764 2.6175
24 3 -1.6373 272.7371 87.4210 0.3029 2.3018
25 3 -1.6029 0.0000 0.0000 1.0000 0.0000
26 3 -1.5644 0.0000 0.0000 1.0000 0.0000
27 3 -1.5219 0.0000 0.0000 1.0000 0.0000
28 3 -1.4760 114.5367 44.6935 -2.9012 -1.3447
29 3 -1.4272 93.0640 2.6253 0.6020 0.6611
30 3 -1.3760 72.2979 0.0000 0.6188 0.6161
31 3 -1.3231 50.0315 0.0000 0.6008 0.6645
32 3 -1.2694 23.4475 13.3672 0.5383 0.8577
33 3 -1.2155 32.7454 51.2670 0.9059 0.1039
34 3 -1.1623 33.8350 17.4845 0.3560 1.8088
35 3 -1.1107 23.4606 12.7295 0.3435 1.9110
36 3 -1.0614 12.2142 15.2040 0.3284 2.0453
37 3 -1.0151 1.2654 25.6255 0.3081 2.2455
38 3 -0.9724 -0.4323 93.8935 2.0551 -0.5134
39 3 -0.9338 43.9480 92.2873 0.7696 0.2995
40 3 -0.8994 42.1094 32.6873 0.2313 3.3238
41 3 -0.8693 34.2960 22.9323 0.1940 4.1543
42 3 -0.8433 31.6885 38.3407 0.1791 4.5834
43 3 -0.8211 27.7387 104.3085 0.2507 2.9883
44 3 -0.8024 25.2885 198.2185 -0.4341 -3.3035
45 3 -0.7866 46.1939 227.7093 -0.2021 -5.9471
46 3 -0.7737 48.2590 218.0309 0.9152 0.0926
47 3 -0.7633 79.2808 393.8228 -0.1455 -7.8746
48 3 -0.7555 213.5740 464.4738 -0.0830 -13.0510
49 3 -0.7506 288.5967 361.3184 -0.0900 -12.1093
50 3 -0.7562 181.0282 257.8106 -0.1439 -7.9486
51 3 -0.7775 96.1452 180.8557 -0.5272 -2.8967
52 3 -0.8118 72.6265 96.4589 1.7045 -0.4133
53 3 -0.8581 64.9520 75.4922 1.5499 -0.3548
54 3 -0.9150 55.9312 43.4002 0.4960 1.0161
55 3 -0.9811 51.5480 48.1049 0.7542 0.3259
56 3 -1.0549 31.5768 52.9503 6.3764 -0.8432
57 3 -1.1352 21.7055 39.8683 2.1672 -0.5386
58 3 -1.2208 12.1810 27.8514 3.6218 -0.7239
59 3 -1.3105 10.5587 0.1937 0.7456 0.3412
60 3 -1.4034 6.6865 0.0533 0.7832 0.2768
61 3 -1.4987 2.2720 0.0389 0.8320 0.2019
62 3 -1.5956 0.0000 0.0000 1.0000 0.0000
63 3 -1.6934 9.7437 12.1985 0.7535 0.3272
64 3 -1.7916 9.6109 10.8128 0.7121 0.4042
65 3 -1.8895 11.0155 17.1524 1.0146 -0.0143
66 3 -1.9866 17.2471 15.7636 0.8360 0.1962
67 3 -2.0826 16.2965 12.1845 0.9214 0.0854
68 3 -2.1768 13.5954 14.1943 1.3594 -0.2644
69 3 -2.2689 13.0908 16.0934 1.6098 -0.3788
70 3 -2.3586 14.1206 12.7976 1.1489 -0.1296
71 3 -2.4454 15.1120 12.1497 1.1264 -0.1122
72 3 -2.5291 17.7730 16.9770 1.5238 -0.3438
73 3 -2.6094 26.4872 13.1107 1.2818 -0.2199
74 3 -2.6861 32.7868 13.6113 1.1570 -0.1357
75 3 -2.7590 24.5122 10.1825 0.5224 0.9141
76 3 -2.8280 13.4662 10.2990 0.4699 1.1279
77 3 -2.8929 8.6645 13.7134 0.4846 1.0637
78 3 -2.9538 3.3188 24.1595 0.5154 0.9403
79 3 -3.0106 2.5090 39.6640 0.8731 0.1454
80 3 -3.0633 9.1113 60.0175 3.2682 -0.6940
81 3 -3.1121 13.0900 54.1476 0.7734 0.2930
82 3 -3.1570 12.0326 58.5407 2.1786 -0.5410
83 3 -3.2190 11.8495 44.2685 0.3467 1.8843
84 3 -3.2869 -0.3786 56.3396 0.4303 1.3238
85 3 -3.3501 4.6942 66.7375 0.5629 0.7765
86 3 -3.4086 -2.2898 95.5047 18.7803 -0.9468
87 3 -3.4623 -11.1650 108.1567 -2.3805 -1.4201
88 3 -3.5114 -21.1410 81.5452 0.4647 1.1518
89 3 -3.5558 -23.5114 117.7614 1.2332 -0.1891
90 3 -3.5957 -75.6931 145.9124 -0.6065 -2.6487
91 3 -3.6310 -83.3312 47.3144 0.2843 2.5176
92 3 -3.6619 -71.2969 84.4016 1.8339 -0.4547
93 3 -3.6885 -75.7499 46.4103 0.3671 1.7237
94 3 -3.7108 -56.5130 27.7730 0.3265 2.0627
95 3 -3.7289 -48.9153 71.9699 3.5680 -0.7197
96 3 -3.7430 -50.3670 56.4635 0.4870 1.0533
97 3 -3.7530 -49.9957 84.6053 45.0415 -0.9778
98 3 -3.7590 -61.7116 93.5484 -0.7061 -2.4163
1 4 -1.6274 91.4109 736.2305 -0.0382 -27.1773
2 4 -1.6285 135.1809 896.4674 -0.0240 -42.6214
3 4 -1.6315 165.1554 929.1119 -0.0236 -43.3987
4 4 -1.6361 147.6483 777.0430 -0.0415 -25.0962
5 4 -1.6424 125.5804 512.4631 -0.1712 -6.8407
6 4 -1.6501 127.1798 299.2752 0.3468 1.8837
7 4 -1.6592 150.1773 187.2952 0.1522 5.5695
8 4 -1.6693 189.9485 168.6393 0.1405 6.1163
9 4 -1.6803 211.9119 229.5969 0.2143 3.6661
10 4 -1.6918 195.3700 436.6972 -0.1502 -7.6600
11 4 -1.7035 68.9515 462.7675 -0.1683 -6.9411
12 4 -1.7149 23.7121 344.4229 0.8073 0.2386
13 4 -1.7256 18.1100 355.7467 -1.1136 -1.8980
14 4 -1.7431 31.1425 289.0763 0.3825 1.6145
15 4 -1.7488 23.3562 287.3972 0.4113 1.4311
16 4 -1.7519 9.4024 311.8733 0.9409 0.0628
17 4 -1.7402 35.9963 239.1680 -4.9756 -1.2010
18 4 -1.7022 100.8838 333.1205 -0.2024 -5.9397
19 4 -1.6610 174.4383 96.9431 0.4664 1.1439
20 4 -1.6170 141.6926 65.3383 0.5524 0.8103
21 4 -1.5701 106.9710 68.0725 0.6805 0.4696
22 4 -1.5208 118.9944 76.8278 0.8679 0.1522
23 4 -1.4692 110.0948 74.8196 3.2589 -0.6931
24 4 -1.4158 104.9279 3.9192 0.6242 0.6020
25 4 -1.3610 0.0000 0.0000 1.0000 0.0000
26 4 -1.3054 0.0000 0.0000 1.0000 0.0000
27 4 -1.2494 0.0000 0.0000 1.0000 0.0000
28 4 -1.1937 48.4511 0.0000 0.8873 0.1270
29 4 -1.1389 52.7773 2.1007 0.7901 0.2657
30 4 -1.0855 50.5746 1.7609 0.7629 0.3107
31 4 -1.0341 49.1864 1.4431 0.7444 0.3433
32 4 -0.9853 47.4090 1.1698 0.7315 0.3670
33 4 -0.9394 47.6562 0.9534 0.7148 0.3990
34 4 -0.8968 48.4107 0.7986 0.6981 0.4324
35 4 -0.8579 48.9394 0.7061 0.6819 0.4665
36 4 -0.8229 50.0624 0.6796 0.6640 0.5060
37 4 -0.7918 52.4013 0.7344 0.6437 0.5536
38 4 -0.7648 54.8139 0.9150 0.6232 0.6046
39 4 -0.7418 58.3645 1.3442 0.6024 0.6599
40 4 -0.7229 62.1548 2.3504 0.5857 0.7074
41 4 -0.7080 66.9006 4.6325 0.5787 0.7279
42 4 -0.6969 72.0273 8.9478 0.5974 0.6738
43 4 -0.6896 76.2094 14.9003 0.6840 0.4620
44 4 -0.6859 79.7613 20.8969 0.9563 0.0457
45 4 -0.6857 83.2274 24.1243 1.7081 -0.4146
46 4 -0.6888 86.7781 20.3608 1.5537 -0.3564
47 4 -0.6956 96.6390 10.6928 0.7260 0.3774
48 4 -0.7066 113.6381 4.8656 0.5240 0.9084
49 4 -0.7235 145.8344 5.1773 0.3765 1.6563
50 4 -0.7306 159.4055 3.3734 0.3345 1.9891
51 4 -0.7245 119.7904 1.6630 0.4504 1.2202
52 4 -0.7287 91.9368 1.6862 0.5462 0.8307
53 4 -0.7419 68.4364 2.0145 0.6462 0.5476
54 4 -0.7633 44.6167 1.3159 0.6923 0.4444
55 4 -0.7925 31.1601 0.5508 0.7229 0.3833
56 4 -0.8293 18.8416 0.1412 0.7609 0.3142
57 4 -0.8736 9.5138 0.0173 0.7965 0.2555
58 4 -0.9252 1.6576 0.0009 0.8292 0.2060
59 4 -0.9841 -4.1581 0.0000 0.8590 0.1642
60 4 -1.0500 -7.6111 0.0000 0.8863 0.1283
61 4 -1.1226 -9.5005 0.0000 0.9399 0.0640
62 4 -1.2015 0.0000 0.0000 1.0000 0.0000
63 4 -1.2862 -11.6848 0.0000 0.8863 0.1283
64 4 -1.3761 -12.6681 0.0000 0.8910 0.1223
65 4 -1.4708 -13.2478 0.0000 0.8956 0.1166
66 4 -1.5694 -13.4541 0.0000 0.8993 0.1120
67 4 -1.6713 -13.3115 0.0000 0.9023 0.1082
68 4 -1.7758 -12.8212 0.0000 0.9047 0.1053
69 4 -1.8822 -11.9300 0.0000 0.9058 0.1040
70 4 -1.9897 -10.2398 0.0000 0.9049 0.1051
71 4 -2.0976 -7.2860 0.0000 0.9019 0.1088
72 4 -2.2053 -2.4501 0.0000 0.8945 0.1180
73 4 -2.3120 3.8504 0.0000 0.8813 0.1347
74 4 -2.4172 13.9057 0.0000 0.8444 0.1842
75 4 -2.5202 22.5736 0.1073 0.6196 0.6140
76 4 -2.6206 28.1268 1.1293 0.5729 0.7456
77 4 -2.7179 18.7948 22.9993 0.7208 0.3874
78 4 -2.8117 28.6487 28.7089 0.4850 1.0617
79 4 -2.9017 5.4881 21.3702 0.3891 1.5698
80 4 -2.9876 13.5162 21.4292 0.4497 1.2236
81 4 -3.0692 18.2200 54.3197 0.7675 0.3028
82 4 -3.1464 -0.8836 53.3934 0.9208 0.0860
83 4 -3.1981 8.7846 69.0680 -2.9358 -1.3406
84 4 -3.2356 5.9364 83.2751 -0.7140 -2.4006
85 4 -3.2696 9.7498 91.5532 -0.5917 -2.6900
86 4 -3.3003 19.5846 108.3253 -0.3911 -3.5566
87 4 -3.3278 33.5501 109.1761 -0.3911 -3.5566
88 4 -3.3524 40.1852 85.6489 -4.4033 -1.2271
89 4 -3.3742 40.9244 71.7853 0.8548 0.1698
90 4 -3.3933 32.5135 85.0608 3.1172 -0.6792
91 4 -3.4100 28.6144 65.2821 0.5216 0.9172
92 4 -3.4243 24.1688 66.6253 0.4917 1.0336
93 4 -3.4364 24.1803 72.5154 0.7146 0.3994
94 4 -3.4464 20.0748 77.4692 0.6553 0.5260
95 4 -3.4544 18.5408 87.5557 1.6238 -0.3842
96 4 -3.4606 9.9797 103.6490 -4.4863 -1.2229
97 4 -3.4649 4.0083 108.9720 -0.9950 -2.0050
98 4 -3.4675 -2.7357 99.8559 -0.8353 -2.1972
1 5 0.9672 -18.2072 217.5912 -0.1238 -9.0769
2 5 0.9670 -33.8125 230.1603 -0.1134 -9.8173
3 5 0.9665 -55.1348 232.7478 -0.1176 -9.5062
4 5 0.9655 -74.8193 218.8629 -0.1496 -7.6836
5 5 0.9642 -92.1787 190.7180 -0.2475 -5.0401
6 5 0.9627 -104.0861 153.4805 -0.6949 -2.4390
7 5 0.9612 -110.5057 117.3663 2.1410 -0.5329
8 5 0.9597 -113.1548 89.7736 0.6452 0.5500
9 5 0.9586 -114.2161 72.5311 0.4979 1.0086
10 5 0.9581 -115.3647 64.0148 0.4804 1.0817
11 5 0.9584 -118.4379 62.0955 0.5140 0.9455
12 5 0.9599 -123.0084 65.6628 0.5691 0.7572
13 5 0.9627 -131.9838 75.7622 0.5773 0.7322
14 5 0.9739 -167.9696 187.3504 2.2120 -0.5479
15 5 0.9828 -142.0073 467.2603 -0.0621 -17.0960
16 5 0.9942 37.0891 339.4082 -0.2675 -4.7387
17 5 1.0084 30.6312 174.2951 0.2790 2.5838
18 5 1.0255 103.0546 350.6033 -0.1241 -9.0555
19 5 1.0458 158.5073 127.0340 0.9985 0.0015
20 5 1.0691 114.5673 77.7059 0.6210 0.6102
21 5 1.0957 109.2530 61.6960 0.3459 1.8911
22 5 1.1255 99.5292 52.1180 0.3827 1.6130
23 5 1.1583 96.1142 38.8498 0.4464 1.2402
24 5 1.1941 94.3222 42.9517 0.5549 0.8020
25 5 1.2328 0.0000 0.0000 1.0000 0.0000
26 5 1.2741 0.0000 0.0000 1.0000 0.0000
27 5 1.3177 0.0000 0.0000 1.0000 0.0000
28 5 1.3635 59.7895 0.0000 0.8678 0.1523
29 5 1.4111 55.0054 18.8507 1.4622 -0.3161
30 5 1.4602 53.7547 19.9806 1.6367 -0.3890
31 5 1.5104 51.7175 20.1331 1.4866 -0.3273
32 5 1.5614 49.9425 20.2584 1.2749 -0.2157
33 5 1.6126 47.4525 21.2899 1.1632 -0.1403
34 5 1.6637 44.3131 23.8931 1.1675 -0.1435
35 5 1.7140 41.0350 33.5000 2.1839 -0.5421
36 5 1.7631 42.4129 42.8475 24.3170 -0.9589
37 5 1.8100 46.3103 42.6609 -2.7139 -1.3685
38 5 1.8537 43.8747 39.8050 -3.6219 -1.2761
39 5 1.8926 29.0581 33.9575 -30.4138 -1.0329
40 5 1.9233 16.4927 80.1781 -2.4019 -1.4163
41 5 1.9391 44.8030 51.4627 21.6175 -0.9537
42 5 1.9352 17.6080 70.9888 -2.0527 -1.4872
43 5 1.9199 -15.1291 101.4919 -0.9616 -2.0399
44 5 1.9024 -27.4547 122.8230 -0.4122 -3.4258
45 5 1.8864 -32.9011 142.2351 -0.3060 -4.2679
46 5 1.8734 -28.8301 149.7231 -0.2335 -5.2819
47 5 1.8637 -27.8949 161.9506 -0.2101 -5.7599
48 5 1.8573 -38.7966 199.9140 -0.1608 -7.2175
49 5 1.8537 -69.3805 217.0690 -0.1597 -7.2625
50 5 1.8536 -58.4964 232.6827 -0.1476 -7.7732
51 5 1.8547 -19.4417 200.6688 -0.1750 -6.7147
52 5 1.8518 25.4911 143.1020 -0.8713 -2.1477
53 5 1.8391 36.9276 121.0282 -0.7820 -2.2788
54 5 1.8130 31.6611 20.0297 0.3183 2.1420
55 5 1.7735 5.7361 44.0678 0.4267 1.3436
56 5 1.7228 26.8866 116.2416 -0.3940 -3.5381
57 5 1.6631 61.6973 35.7062 1.0033 -0.0033
58 5 1.5962 44.9255 13.6268 0.7301 0.3696
59 5 1.5230 30.9365 24.4442 0.9188 0.0883
60 5 1.4446 41.4437 9.3827 0.6890 0.4513
61 5 1.3618 27.9431 0.0458 0.7732 0.2932
62 5 1.2752 0.0000 0.0000 1.0000 0.0000
63 5 1.1856 58.0424 20.6704 0.7449 0.3425
64 5 1.0939 65.0827 26.1609 1.1947 -0.1630
65 5 1.0008 70.6009 24.4160 0.6276 0.5934
66 5 0.9072 59.2367 52.2534 2.7785 -0.6401
67 5 0.8141 64.5831 23.3964 0.4594 1.1768
68 5 0.7222 72.0991 58.3272 2.7715 -0.6392
69 5 0.6326 10.6169 168.7743 3.6602 -0.7268
70 5 0.5462 -7.0531 4.2699 0.4736 1.1113
71 5 0.4637 15.5316 11.0971 0.7662 0.3052
72 5 0.3861 30.7050 11.4561 0.8611 0.1613
73 5 0.3140 38.0727 5.7678 0.6309 0.5851
74 5 0.2480 56.5575 28.1234 1.5266 -0.3450
75 5 0.1888 56.5916 33.1340 3.0486 -0.6720
76 5 0.1366 73.1015 22.7771 0.6081 0.6444
77 5 0.0917 141.7880 63.4606 0.2900 2.4482
78 5 0.0542 58.6410 123.5138 0.4579 1.1838
79 5 0.0240 -117.3874 156.0013 2.6745 -0.6261
80 5 0.0010 -62.1497 9.7113 0.2797 2.5748
81 5 -0.0154 -41.9461 33.2824 0.6741 0.4834
82 5 -0.0256 -38.3399 25.5461 0.6815 0.4674
83 5 -0.0301 -33.9334 13.9520 0.5569 0.7957
84 5 -0.0300 -31.3855 9.4080 0.5082 0.9678
85 5 -0.0259 -33.4455 8.3446 0.4872 1.0525
86 5 -0.0190 -40.6247 7.7610 0.4550 1.1977
87 5 -0.0103 -54.4250 9.2889 0.3943 1.5361
88 5 -0.0010 -76.8527 12.9150 0.3162 2.1622
89 5 0.0078 -113.8738 47.3586 0.2606 2.8375
90 5 0.0151 -75.2356 193.7680 -0.3419 -3.9250
91 5 0.0201 -26.6595 191.3386 -0.2486 -5.0230
92 5 0.0226 -6.6801 200.9696 -0.2795 -4.5772
93 5 0.0224 3.3777 200.4236 -0.4166 -3.4003
94 5 0.0202 8.3876 182.6241 -0.6648 -2.5042
95 5 0.0167 6.8099 189.1120 -0.4369 -3.2890
96 5 0.0129 8.9430 163.7410 -0.7053 -2.4179
97 5 0.0094 -4.2441 179.3988 -0.4511 -3.2168
98 5 0.0071 -59.1205 247.3009 -0.1437 -7.9613
1 6 3.0554 9.8301 135.6117 0.5461 0.8312
2 6 3.0540 3.2406 151.3927 3.4088 -0.7066
3 6 3.0504 -11.5011 165.1357 -0.6260 -2.5975
4 6 3.0444 -32.0008 147.7126 4.1327 -0.7580
5 6 3.0362 -30.0034 127.0297 0.4884 1.0474
6 6 3.0259 -42.9922 126.9998 4.3435 -0.7698
7 6 3.0134 -33.8652 119.6042 1.1170 -0.1048
8 6 2.9988 -46.1810 93.1764 0.3411 1.9314
9 6 2.9822 -52.6183 118.8033 -3.4951 -1.2861
10 6 2.9636 -38.0311 119.0910 -1.2624 -1.7921
11 6 2.9431 -35.6806 77.6776 0.3896 1.5670
12 6 2.9206 -45.9600 57.5713 0.3234 2.0918
13 6 2.8961 -54.3294 73.0505 0.4626 1.1618
14 6 2.8412 -45.7594 106.9915 -0.5404 -2.8505
15 6 2.8107 -28.5988 90.7111 -4.1562 -1.2406
16 6 2.7784 -31.6429 67.4408 0.6041 0.6554
17 6 2.7443 -45.0379 50.3727 0.4166 1.4002
18 6 2.7089 -20.7650 20.9516 0.2966 2.3714
19 6 2.6723 -41.4888 48.2364 0.3269 2.0587
20 6 2.6349 -50.7698 68.3432 0.4555 1.1955
21 6 2.5970 -51.0775 83.8409 2.8424 -0.6482
22 6 2.5589 -61.6366 29.3122 0.3066 2.2620
23 6 2.5208 -93.9738 19.4520 0.3714 1.6923
24 6 2.4830 -61.8455 1.7319 0.5453 0.8338
25 6 2.4458 0.0000 0.0000 1.0000 0.0000
26 6 2.4094 0.0000 0.0000 1.0000 0.0000
27 6 2.3741 0.0000 0.0000 1.0000 0.0000
28 6 2.3401 -21.3027 0.0000 0.8983 0.1132
29 6 2.3077 -30.2595 4.6626 0.6232 0.6045
30 6 2.2770 -10.7370 12.4659 0.5358 0.8664
31 6 2.2484 1.1419 16.7303 0.5349 0.8696
32 6 2.2220 4.2680 26.1898 0.7087 0.4111
33 6 2.1977 12.5563 40.0483 2.3783 -0.5795
34 6 2.1756 2.9361 56.1917 -5.5665 -1.1796
35 6 2.1553 -16.7878 82.3641 -1.8007 -1.5553
36 6 2.1362 -30.6962 17.0770 0.5724 0.7471
37 6 2.1171 -22.8084 12.3561 0.6129 0.6315
38 6 2.0962 -22.8953 17.0193 0.8437 0.1853
39 6 2.0732 -29.0422 17.5961 0.6408 0.5606
40 6 2.0517 7.5671 9.8852 0.4833 1.0690
41 6 2.0400 22.6331 20.1273 0.6759 0.4795
42 6 2.0443 28.3419 29.5266 0.5964 0.6766
43 6 2.0570 48.8234 30.1121 0.9213 0.0855
44 6 2.0697 32.5179 13.5744 0.4690 1.1322
45 6 2.0799 18.8630 13.1644 0.4981 1.0078
46 6 2.0878 -4.3809 24.9023 0.4630 1.1598
47 6 2.0942 -15.0077 44.4648 0.6983 0.4321
48 6 2.0999 -25.4434 72.4308 14.9332 -0.9330
49 6 2.1055 -24.5287 89.4873 -1.0591 -1.9442
50 6 2.1099 -71.1462 35.6146 0.3745 1.6705
51 6 2.1058 -61.8463 81.3061 -49.1539 -1.0203
52 6 2.1047 -64.9790 52.2478 0.8041 0.2436
53 6 2.1135 -44.6935 25.4793 0.4406 1.2696
54 6 2.1366 -17.4861 23.9493 0.5288 0.8911
55 6 2.1735 -9.3547 23.4583 0.8121 0.2314
56 6 2.2213 -6.8689 15.2004 1.1214 -0.1082
57 6 2.2762 -3.6199 0.7308 0.5530 0.8082
58 6 2.3347 -4.4470 18.9624 0.9490 0.0538
59 6 2.3930 -15.8093 25.6990 1.3921 -0.2817
60 6 2.4476 -23.6439 23.4689 0.8467 0.1811
61 6 2.4952 -8.2378 21.3614 0.9121 0.0964
62 6 2.5331 0.0000 0.0000 1.0000 0.0000
63 6 2.5592 -70.3650 77.8665 0.6683 0.4963
64 6 2.5726 -10.9765 165.7718 -0.2192 -5.5613
65 6 2.5726 -2.0054 66.1291 0.2689 2.7193
66 6 2.5595 -22.7255 170.6360 -0.3940 -3.5381
67 6 2.5338 59.3576 253.7416 -0.1093 -10.1509
68 6 2.4961 97.4657 118.1460 -62.3966 -1.0160
69 6 2.4472 89.0980 47.6427 0.4416 1.2645
70 6 2.3882 76.9202 28.9434 0.4506 1.2194
71 6 2.3199 68.5173 18.8462 0.4601 1.1734
72 6 2.2434 64.6531 11.3154 0.4772 1.0957
73 6 2.1598 63.1125 14.6459 0.6550 0.5268
74 6 2.0701 60.0046 20.4082 1.6015 -0.3756
75 6 1.9756 50.5083 7.1121 0.5785 0.7285
76 6 1.8772 51.5308 10.0384 0.7571 0.3209
77 6 1.7763 46.8911 10.5433 0.9155 0.0924
78 6 1.6738 49.3433 5.4635 0.7741 0.2919
79 6 1.5709 49.6347 8.0244 1.0564 -0.0534
80 6 1.4688 52.7581 4.5201 0.8902 0.1233
81 6 1.3683 55.9091 4.7856 0.9643 0.0370
82 6 1.2707 58.4916 2.4658 0.9192 0.0879
83 6 1.1767 66.0457 1.7054 0.8381 0.1932
84 6 1.0874 68.8580 9.4076 0.5919 0.6893
85 6 1.0037 64.8214 2.7946 0.5453 0.8339
86 6 0.9263 62.9061 10.8938 0.5776 0.7312
87 6 0.8560 54.9641 75.3621 -0.7582 -2.3189
88 6 0.7936 70.4094 21.1745 0.5944 0.6823
89 6 0.7397 64.4230 8.7356 0.3716 1.6912
90 6 0.6945 93.1675 53.1916 1.2422 -0.1950
91 6 0.6583 69.8043 138.7912 -4.6607 -1.2146
92 6 0.6306 -29.1255 34.3035 0.2740 2.6499
93 6 0.6106 7.0509 26.6138 0.3496 1.8603
94 6 0.5972 15.4771 73.0686 0.8395 0.1912
95 6 0.5889 2.3069 134.5754 -0.2757 -4.6268
96 6 0.5843 -19.8851 148.7242 -0.1706 -6.8631
97 6 0.5820 -31.3621 141.1850 -0.1895 -6.2758
98 6 0.5811 -35.3732 129.6286 -0.2299 -5.3502
===================================================================
Memory usage: VmHWM = 80Mb
VmPeak = 416Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 162.77s CPU 164.06s WALL ( 1 calls)
INITIALIZATION:
set_drhoc : 7.29s CPU 7.30s 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 : 1.27s CPU 1.39s WALL ( 1 calls)
ep-interp : 1.00s CPU 1.10s 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 : 0.35s CPU 0.37s WALL ( 20495 calls)
ephW2Bp : 0.14s CPU 0.19s WALL ( 98 calls)
ephW2B : 0.17s CPU 0.18s WALL ( 7049 calls)
Total program execution
EPW : 2m47.51s CPU 2m48.97s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
Reference in New Issue View Git Blame Copy Permalink