mirror of https://gitlab.com/QEF/q-e.git
2608 lines
188 KiB
Plaintext
2608 lines
188 KiB
Plaintext
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``:oss/
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`.+s+. .+ys--yh+ `./ss+.
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-sh//yy+` +yy +yy -+h+-oyy
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-yh- .oyy/.-sh. .syo-.:sy- /yh
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`.-.` `yh+ -oyyyo. `/syys: oys `.`
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`/+ssys+-` `sh+ ` oys` .:osyo`
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-yh- ./syyooyo` .sys+/oyo--yh/
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`yy+ .-:-. `-/+/:` -sh-
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/yh. oys
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``..---hho---------` .---------..` `.-----.` -hd+---.
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
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-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
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.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
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`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
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`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
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syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
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-yh- ```````````````` ````````` `` `` oys
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-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
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Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
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Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
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npj Comput Mater 9, 156 (2023)
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Program EPW v.5.8 starts on 9Jan2024 at 13:47:47
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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34396 MiB available memory on the printing compute node when the environment starts
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Reading input from epw3.in
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Reading supplied temperature list.
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------------------------------------------------------------------------
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RESTART - RESTART - RESTART - RESTART
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Restart is done without reading PWSCF save file.
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Be aware that some consistency checks are therefore not done.
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------------------------------------------------------------------------
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--
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bravais-lattice index = 0
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lattice parameter (a_0) = 0.0000 a.u.
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unit-cell volume = 0.0000 (a.u.)^3
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number of atoms/cell = 0
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number of atomic types = 0
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kinetic-energy cut-off = 0.0000 Ry
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charge density cut-off = 0.0000 Ry
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Exchange-correlation= not set
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( -1 -1 -1 -1 -1 -1 -1)
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celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 0.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 0.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 0.0000 0.0000 0.0000 )
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b(2) = ( 0.0000 0.0000 0.0000 )
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b(3) = ( 0.0000 0.0000 0.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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No symmetry!
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G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
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number of k points= 0
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cart. coord. in units 2pi/a_0
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EPW : 0.00s CPU 0.00s WALL
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EPW : 0.00s CPU 0.00s WALL
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-------------------------------------------------------------------
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Using sic.ukk from disk
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-------------------------------------------------------------------
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 24
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Do not need to read .epb files; read .fmt files
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Band disentanglement is used: nbndsub = 4
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Computes the analytic long-range interaction for polar materials [lpolar]
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 43
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Number of WS vectors for phonons 43
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Number of WS vectors for electron-phonon 43
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Maximum number of cores for efficient parallelization 258
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Results may improve by using use_ws == .TRUE.
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Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 51Mb
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VmPeak = 3739Mb
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===================================================================
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Using uniform q-mesh: 6 6 6
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Shifting q mesh to [-0.5:0.5[
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Size of q point mesh for interpolation: 216
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Using uniform k-mesh: 6 6 6
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Size of k point mesh for interpolation: 432
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Max number of k points per pool: 108
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Fermi energy coarse grid = 10.054876 eV
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Fermi energy is calculated from the fine k-mesh: Ef = 10.487109 eV
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Warning: check if difference with Fermi level fine grid makes sense
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===================================================================
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ibndmin = 2 ebndmin = 8.675 eV
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ibndmax = 4 ebndmax = 10.055 eV
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Number of ep-matrix elements per pool : 2916 ~= 22.78 Kb (@ 8 bytes/ DP)
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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Number selected, total 100 100
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Number selected, total 200 200
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We only need to compute 216 q-points
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Calculation of Lindhard screening: use with care
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Warning: current implementation for doubly degenerate band, one valley
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Nel = 0.00100000, n = 0.00000716 au^-3, meff = 1.00000000
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EF = 0.10000000 eV, kF = 0.05961990 au^-1, rs = 3.85435888
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===================================================================
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Electron (Imaginary) Self-Energy in the Migdal Approximation
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===================================================================
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Fermi Surface thickness = 2.000000 eV
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Golden Rule strictly enforced with T = 0.025852 eV
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Gaussian Broadening: 0.100000 eV, ngauss= 1
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Progression iq (fine) = 100/ 216
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Progression iq (fine) = 200/ 216
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Average over degenerate eigenstates is performed
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Temperature: 300.000K
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WARNING: only the eigenstates within the Fermi window are meaningful
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ik = 1 coord.: 0.0000000 0.0000000 0.0000000
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-------------------------------------------------------------------
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E( 2 )= -0.4322 eV Re[Sigma]= 53.598448 meV Im[Sigma]= 4.275177 meV Z= 0.930070 lam= 0.075187
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E( 3 )= -0.4322 eV Re[Sigma]= 53.598448 meV Im[Sigma]= 4.275177 meV Z= 0.930070 lam= 0.075187
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E( 4 )= -0.4322 eV Re[Sigma]= 53.598448 meV Im[Sigma]= 4.275177 meV Z= 0.930070 lam= 0.075187
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-------------------------------------------------------------------
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ik = 2 coord.: 0.0000000 0.0000000 0.1666667
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-------------------------------------------------------------------
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E( 2 )= -2.4953 eV Re[Sigma]= -2.604797 meV Im[Sigma]= 21.285707 meV Z= 0.939511 lam= 0.064384
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E( 3 )= -0.7227 eV Re[Sigma]= 67.845075 meV Im[Sigma]= 51.639248 meV Z= 0.980447 lam= 0.019943
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E( 4 )= -0.7227 eV Re[Sigma]= 67.845075 meV Im[Sigma]= 51.639248 meV Z= 0.980447 lam= 0.019943
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-------------------------------------------------------------------
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ik = 3 coord.: 0.0000000 0.0000000 0.3333333
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-------------------------------------------------------------------
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E( 2 )= -7.2166 eV Re[Sigma]= 6.143624 meV Im[Sigma]= 10.679343 meV Z= 1.000411 lam= -0.000411
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E( 3 )= -1.5211 eV Re[Sigma]= 18.347732 meV Im[Sigma]= 85.680251 meV Z= 1.127163 lam= -0.112817
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E( 4 )= -1.5211 eV Re[Sigma]= 18.347732 meV Im[Sigma]= 85.680251 meV Z= 1.127163 lam= -0.112817
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-------------------------------------------------------------------
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ik = 4 coord.: 0.0000000 0.0000000 0.5000000
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-------------------------------------------------------------------
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E( 2 )= -9.7707 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 5 coord.: 0.0000000 0.0000000 0.6666667
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-------------------------------------------------------------------
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E( 2 )= -7.2166 eV Re[Sigma]= 6.143368 meV Im[Sigma]= 10.679475 meV Z= 1.000411 lam= -0.000411
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E( 3 )= -1.5211 eV Re[Sigma]= 18.344796 meV Im[Sigma]= 85.683851 meV Z= 1.127178 lam= -0.112829
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E( 4 )= -1.5211 eV Re[Sigma]= 18.344796 meV Im[Sigma]= 85.683851 meV Z= 1.127178 lam= -0.112829
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-------------------------------------------------------------------
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ik = 6 coord.: 0.0000000 0.0000000 0.8333333
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-------------------------------------------------------------------
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E( 2 )= -2.4953 eV Re[Sigma]= -2.604960 meV Im[Sigma]= 21.286893 meV Z= 0.939509 lam= 0.064386
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E( 3 )= -0.7227 eV Re[Sigma]= 67.846382 meV Im[Sigma]= 51.638857 meV Z= 0.980443 lam= 0.019948
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E( 4 )= -0.7227 eV Re[Sigma]= 67.846382 meV Im[Sigma]= 51.638857 meV Z= 0.980443 lam= 0.019948
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-------------------------------------------------------------------
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ik = 7 coord.: 0.0000000 0.1666667 0.0000000
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-------------------------------------------------------------------
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E( 2 )= -2.4953 eV Re[Sigma]= -3.945677 meV Im[Sigma]= 20.323074 meV Z= 0.936772 lam= 0.067496
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E( 3 )= -0.7227 eV Re[Sigma]= 66.767588 meV Im[Sigma]= 53.495335 meV Z= 0.989992 lam= 0.010109
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E( 4 )= -0.7227 eV Re[Sigma]= 66.767588 meV Im[Sigma]= 53.495335 meV Z= 0.989992 lam= 0.010109
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-------------------------------------------------------------------
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ik = 8 coord.: 0.0000000 0.1666667 0.1666667
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-------------------------------------------------------------------
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E( 2 )= -2.0553 eV Re[Sigma]= -36.144863 meV Im[Sigma]= 23.285794 meV Z= 0.874805 lam= 0.143112
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E( 3 )= -1.3719 eV Re[Sigma]= 42.888320 meV Im[Sigma]= 29.978659 meV Z= 0.913248 lam= 0.094993
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E( 4 )= -1.3719 eV Re[Sigma]= 42.888320 meV Im[Sigma]= 29.978659 meV Z= 0.913248 lam= 0.094993
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-------------------------------------------------------------------
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ik = 9 coord.: 0.0000000 0.1666667 0.3333333
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-------------------------------------------------------------------
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E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 10 coord.: 0.0000000 0.1666667 0.5000000
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-------------------------------------------------------------------
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E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 11 coord.: 0.0000000 0.1666667 0.6666667
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-------------------------------------------------------------------
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E( 2 )= -8.1322 eV Re[Sigma]= 14.200006 meV Im[Sigma]= 51.506371 meV Z= 1.114708 lam= -0.102904
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E( 3 )= -3.8650 eV Re[Sigma]= 11.484740 meV Im[Sigma]= 40.153360 meV Z= 1.054417 lam= -0.051609
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E( 4 )= -1.8117 eV Re[Sigma]= 4.839588 meV Im[Sigma]= 57.179203 meV Z= 0.976740 lam= 0.023814
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-------------------------------------------------------------------
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ik = 12 coord.: 0.0000000 0.1666667 0.8333333
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-------------------------------------------------------------------
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E( 2 )= -4.5583 eV Re[Sigma]= -5.865116 meV Im[Sigma]= 23.213739 meV Z= 1.003581 lam= -0.003568
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E( 3 )= -2.5632 eV Re[Sigma]= -3.682608 meV Im[Sigma]= 58.120926 meV Z= 1.177789 lam= -0.150952
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E( 4 )= -0.8338 eV Re[Sigma]= 32.936555 meV Im[Sigma]= 134.375602 meV Z= 2.012630 lam= -0.503138
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-------------------------------------------------------------------
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ik = 13 coord.: 0.0000000 0.3333333 0.0000000
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-------------------------------------------------------------------
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E( 2 )= -7.2166 eV Re[Sigma]= 5.915846 meV Im[Sigma]= 10.679343 meV Z= 1.000580 lam= -0.000580
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E( 3 )= -1.5211 eV Re[Sigma]= 17.854644 meV Im[Sigma]= 85.477418 meV Z= 1.127814 lam= -0.113329
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E( 4 )= -1.5211 eV Re[Sigma]= 17.854644 meV Im[Sigma]= 85.477418 meV Z= 1.127814 lam= -0.113329
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-------------------------------------------------------------------
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ik = 14 coord.: 0.0000000 0.3333333 0.1666667
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-------------------------------------------------------------------
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E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 15 coord.: 0.0000000 0.3333333 0.3333333
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-------------------------------------------------------------------
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E( 2 )= -6.0857 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 16 coord.: 0.0000000 0.3333333 0.5000000
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-------------------------------------------------------------------
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E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 17 coord.: 0.0000000 0.3333333 0.6666667
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-------------------------------------------------------------------
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E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 18 coord.: 0.0000000 0.3333333 0.8333333
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-------------------------------------------------------------------
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E( 2 )= -8.1322 eV Re[Sigma]= 13.742547 meV Im[Sigma]= 48.301155 meV Z= 1.100264 lam= -0.091127
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E( 3 )= -3.8650 eV Re[Sigma]= 11.621894 meV Im[Sigma]= 40.377951 meV Z= 1.057391 lam= -0.054276
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E( 4 )= -1.8117 eV Re[Sigma]= 4.520564 meV Im[Sigma]= 56.405476 meV Z= 0.970804 lam= 0.030074
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-------------------------------------------------------------------
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ik = 19 coord.: 0.0000000 0.5000000 0.0000000
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-------------------------------------------------------------------
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E( 2 )= -9.7707 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 20 coord.: 0.0000000 0.5000000 0.1666667
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-------------------------------------------------------------------
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E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 21 coord.: 0.0000000 0.5000000 0.3333333
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-------------------------------------------------------------------
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E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 22 coord.: 0.0000000 0.5000000 0.5000000
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-------------------------------------------------------------------
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E( 2 )= -8.4913 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -4.6878 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -4.6878 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 23 coord.: 0.0000000 0.5000000 0.6666667
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-------------------------------------------------------------------
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E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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-------------------------------------------------------------------
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ik = 24 coord.: 0.0000000 0.5000000 0.8333333
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-------------------------------------------------------------------
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E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
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E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 25 coord.: 0.0000000 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.2166 eV Re[Sigma]= 5.915608 meV Im[Sigma]= 10.679474 meV Z= 1.000580 lam= -0.000579
|
|
E( 3 )= -1.5211 eV Re[Sigma]= 17.851677 meV Im[Sigma]= 85.481151 meV Z= 1.127830 lam= -0.113341
|
|
E( 4 )= -1.5211 eV Re[Sigma]= 17.851677 meV Im[Sigma]= 85.481151 meV Z= 1.127830 lam= -0.113341
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 26 coord.: 0.0000000 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 13.742702 meV Im[Sigma]= 48.301277 meV Z= 1.100263 lam= -0.091127
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.622029 meV Im[Sigma]= 40.377150 meV Z= 1.057391 lam= -0.054276
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.521466 meV Im[Sigma]= 56.405420 meV Z= 0.970800 lam= 0.030078
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 27 coord.: 0.0000000 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 28 coord.: 0.0000000 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 29 coord.: 0.0000000 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -6.0857 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 30 coord.: 0.0000000 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 31 coord.: 0.0000000 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.4953 eV Re[Sigma]= -3.945817 meV Im[Sigma]= 20.324058 meV Z= 0.936769 lam= 0.067499
|
|
E( 3 )= -0.7227 eV Re[Sigma]= 66.769243 meV Im[Sigma]= 53.494698 meV Z= 0.989983 lam= 0.010118
|
|
E( 4 )= -0.7227 eV Re[Sigma]= 66.769243 meV Im[Sigma]= 53.494698 meV Z= 0.989983 lam= 0.010118
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 32 coord.: 0.0000000 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.865074 meV Im[Sigma]= 23.213718 meV Z= 1.003581 lam= -0.003568
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.682601 meV Im[Sigma]= 58.121257 meV Z= 1.177791 lam= -0.150953
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 32.936481 meV Im[Sigma]= 134.376346 meV Z= 2.012643 lam= -0.503141
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 33 coord.: 0.0000000 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.199679 meV Im[Sigma]= 51.505955 meV Z= 1.114708 lam= -0.102904
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.484305 meV Im[Sigma]= 40.153809 meV Z= 1.054417 lam= -0.051609
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.838962 meV Im[Sigma]= 57.179714 meV Z= 0.976744 lam= 0.023810
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 34 coord.: 0.0000000 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 35 coord.: 0.0000000 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 36 coord.: 0.0000000 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.0553 eV Re[Sigma]= -36.146073 meV Im[Sigma]= 23.285891 meV Z= 0.874801 lam= 0.143117
|
|
E( 3 )= -1.3719 eV Re[Sigma]= 42.890847 meV Im[Sigma]= 29.979069 meV Z= 0.913239 lam= 0.095004
|
|
E( 4 )= -1.3719 eV Re[Sigma]= 42.890847 meV Im[Sigma]= 29.979069 meV Z= 0.913239 lam= 0.095004
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 37 coord.: 0.1666667 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.4953 eV Re[Sigma]= -2.604796 meV Im[Sigma]= 21.285700 meV Z= 0.939511 lam= 0.064384
|
|
E( 3 )= -0.7227 eV Re[Sigma]= 67.845093 meV Im[Sigma]= 51.639260 meV Z= 0.980447 lam= 0.019943
|
|
E( 4 )= -0.7227 eV Re[Sigma]= 67.845093 meV Im[Sigma]= 51.639260 meV Z= 0.980447 lam= 0.019943
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 38 coord.: 0.1666667 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.0553 eV Re[Sigma]= -36.144758 meV Im[Sigma]= 23.285837 meV Z= 0.874805 lam= 0.143112
|
|
E( 3 )= -1.3719 eV Re[Sigma]= 42.888414 meV Im[Sigma]= 29.978645 meV Z= 0.913247 lam= 0.094994
|
|
E( 4 )= -1.3719 eV Re[Sigma]= 42.888414 meV Im[Sigma]= 29.978645 meV Z= 0.913247 lam= 0.094994
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 39 coord.: 0.1666667 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 40 coord.: 0.1666667 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 41 coord.: 0.1666667 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249264 meV Im[Sigma]= 50.430479 meV Z= 1.109352 lam= -0.098573
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.591704 meV Im[Sigma]= 40.081525 meV Z= 1.054765 lam= -0.051922
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.191366 meV Im[Sigma]= 57.650950 meV Z= 0.967847 lam= 0.033221
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 42 coord.: 0.1666667 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.625258 meV Im[Sigma]= 23.153593 meV Z= 1.003662 lam= -0.003649
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.510261 meV Im[Sigma]= 57.398583 meV Z= 1.174633 lam= -0.148670
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 34.457486 meV Im[Sigma]= 136.139840 meV Z= 2.064198 lam= -0.515550
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 43 coord.: 0.1666667 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.0553 eV Re[Sigma]= -36.144835 meV Im[Sigma]= 23.285797 meV Z= 0.874805 lam= 0.143112
|
|
E( 3 )= -1.3719 eV Re[Sigma]= 42.888382 meV Im[Sigma]= 29.978658 meV Z= 0.913248 lam= 0.094993
|
|
E( 4 )= -1.3719 eV Re[Sigma]= 42.888382 meV Im[Sigma]= 29.978658 meV Z= 0.913248 lam= 0.094993
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 44 coord.: 0.1666667 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.4953 eV Re[Sigma]= -2.603581 meV Im[Sigma]= 21.286533 meV Z= 0.939513 lam= 0.064381
|
|
E( 3 )= -0.7227 eV Re[Sigma]= 67.844278 meV Im[Sigma]= 51.638413 meV Z= 0.980446 lam= 0.019944
|
|
E( 4 )= -0.7227 eV Re[Sigma]= 67.844278 meV Im[Sigma]= 51.638413 meV Z= 0.980446 lam= 0.019944
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 45 coord.: 0.1666667 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.624651 meV Im[Sigma]= 23.153034 meV Z= 1.003662 lam= -0.003649
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.510584 meV Im[Sigma]= 57.397840 meV Z= 1.174633 lam= -0.148670
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 34.457341 meV Im[Sigma]= 136.139612 meV Z= 2.064191 lam= -0.515549
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 46 coord.: 0.1666667 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249230 meV Im[Sigma]= 50.431199 meV Z= 1.109358 lam= -0.098578
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.591518 meV Im[Sigma]= 40.081644 meV Z= 1.054766 lam= -0.051923
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.190995 meV Im[Sigma]= 57.650594 meV Z= 0.967846 lam= 0.033222
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 47 coord.: 0.1666667 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 48 coord.: 0.1666667 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 49 coord.: 0.1666667 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 50 coord.: 0.1666667 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.864555 meV Im[Sigma]= 23.213190 meV Z= 1.003581 lam= -0.003568
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.682842 meV Im[Sigma]= 58.120035 meV Z= 1.177789 lam= -0.150951
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 32.936542 meV Im[Sigma]= 134.375713 meV Z= 2.012633 lam= -0.503138
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 51 coord.: 0.1666667 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 52 coord.: 0.1666667 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 53 coord.: 0.1666667 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 54 coord.: 0.1666667 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 55 coord.: 0.1666667 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 56 coord.: 0.1666667 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 13.742581 meV Im[Sigma]= 48.301652 meV Z= 1.100268 lam= -0.091130
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.621964 meV Im[Sigma]= 40.377255 meV Z= 1.057391 lam= -0.054276
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.520605 meV Im[Sigma]= 56.405478 meV Z= 0.970803 lam= 0.030075
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 57 coord.: 0.1666667 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 58 coord.: 0.1666667 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 59 coord.: 0.1666667 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 60 coord.: 0.1666667 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 61 coord.: 0.1666667 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 13.742688 meV Im[Sigma]= 48.301268 meV Z= 1.100263 lam= -0.091127
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.621997 meV Im[Sigma]= 40.377132 meV Z= 1.057391 lam= -0.054276
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.521523 meV Im[Sigma]= 56.405436 meV Z= 0.970800 lam= 0.030078
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 62 coord.: 0.1666667 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 63 coord.: 0.1666667 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 64 coord.: 0.1666667 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 65 coord.: 0.1666667 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 66 coord.: 0.1666667 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 67 coord.: 0.1666667 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.865032 meV Im[Sigma]= 23.213717 meV Z= 1.003581 lam= -0.003568
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.682703 meV Im[Sigma]= 58.121488 meV Z= 1.177792 lam= -0.150954
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 32.936484 meV Im[Sigma]= 134.375863 meV Z= 2.012632 lam= -0.503138
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 68 coord.: 0.1666667 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 69 coord.: 0.1666667 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 70 coord.: 0.1666667 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 71 coord.: 0.1666667 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 72 coord.: 0.1666667 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 73 coord.: 0.3333333 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.2166 eV Re[Sigma]= 6.143614 meV Im[Sigma]= 10.679344 meV Z= 1.000411 lam= -0.000411
|
|
E( 3 )= -1.5211 eV Re[Sigma]= 18.347730 meV Im[Sigma]= 85.680253 meV Z= 1.127163 lam= -0.112817
|
|
E( 4 )= -1.5211 eV Re[Sigma]= 18.347730 meV Im[Sigma]= 85.680253 meV Z= 1.127163 lam= -0.112817
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 74 coord.: 0.3333333 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 75 coord.: 0.3333333 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -6.0857 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 76 coord.: 0.3333333 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 77 coord.: 0.3333333 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 78 coord.: 0.3333333 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249254 meV Im[Sigma]= 50.430654 meV Z= 1.109353 lam= -0.098574
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.591391 meV Im[Sigma]= 40.082195 meV Z= 1.054766 lam= -0.051922
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.191082 meV Im[Sigma]= 57.650806 meV Z= 0.967848 lam= 0.033221
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 79 coord.: 0.3333333 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 80 coord.: 0.3333333 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.624686 meV Im[Sigma]= 23.153034 meV Z= 1.003662 lam= -0.003649
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.510509 meV Im[Sigma]= 57.397728 meV Z= 1.174632 lam= -0.148670
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 34.457394 meV Im[Sigma]= 136.139954 meV Z= 2.064201 lam= -0.515551
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 81 coord.: 0.3333333 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 82 coord.: 0.3333333 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 83 coord.: 0.3333333 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 84 coord.: 0.3333333 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 85 coord.: 0.3333333 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -6.0857 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 86 coord.: 0.3333333 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 87 coord.: 0.3333333 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.2166 eV Re[Sigma]= 6.143640 meV Im[Sigma]= 10.679754 meV Z= 1.000411 lam= -0.000411
|
|
E( 3 )= -1.5211 eV Re[Sigma]= 18.347098 meV Im[Sigma]= 85.680195 meV Z= 1.127163 lam= -0.112817
|
|
E( 4 )= -1.5211 eV Re[Sigma]= 18.347098 meV Im[Sigma]= 85.680195 meV Z= 1.127163 lam= -0.112817
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 88 coord.: 0.3333333 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.248920 meV Im[Sigma]= 50.430667 meV Z= 1.109355 lam= -0.098576
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.590839 meV Im[Sigma]= 40.082148 meV Z= 1.054766 lam= -0.051923
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.190836 meV Im[Sigma]= 57.651129 meV Z= 0.967846 lam= 0.033222
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 89 coord.: 0.3333333 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 90 coord.: 0.3333333 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 91 coord.: 0.3333333 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 92 coord.: 0.3333333 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 93 coord.: 0.3333333 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.199527 meV Im[Sigma]= 51.506461 meV Z= 1.114711 lam= -0.102907
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.483863 meV Im[Sigma]= 40.154019 meV Z= 1.054419 lam= -0.051610
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.838955 meV Im[Sigma]= 57.179102 meV Z= 0.976738 lam= 0.023817
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 94 coord.: 0.3333333 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 95 coord.: 0.3333333 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 96 coord.: 0.3333333 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 97 coord.: 0.3333333 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 98 coord.: 0.3333333 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 99 coord.: 0.3333333 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 100 coord.: 0.3333333 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 101 coord.: 0.3333333 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 102 coord.: 0.3333333 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 103 coord.: 0.3333333 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.199670 meV Im[Sigma]= 51.505946 meV Z= 1.114708 lam= -0.102904
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.484275 meV Im[Sigma]= 40.153780 meV Z= 1.054417 lam= -0.051609
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.838999 meV Im[Sigma]= 57.179727 meV Z= 0.976744 lam= 0.023810
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 104 coord.: 0.3333333 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 105 coord.: 0.3333333 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 106 coord.: 0.3333333 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 107 coord.: 0.3333333 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 108 coord.: 0.3333333 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 109 coord.: 0.5000000 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -9.7707 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 110 coord.: 0.5000000 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 111 coord.: 0.5000000 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 112 coord.: 0.5000000 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4913 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.6878 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.6878 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 113 coord.: 0.5000000 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 114 coord.: 0.5000000 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 115 coord.: 0.5000000 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 116 coord.: 0.5000000 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249236 meV Im[Sigma]= 50.431203 meV Z= 1.109358 lam= -0.098578
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.591551 meV Im[Sigma]= 40.081674 meV Z= 1.054766 lam= -0.051923
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.190979 meV Im[Sigma]= 57.650583 meV Z= 0.967846 lam= 0.033222
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 117 coord.: 0.5000000 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 118 coord.: 0.5000000 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 119 coord.: 0.5000000 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 120 coord.: 0.5000000 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 121 coord.: 0.5000000 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 122 coord.: 0.5000000 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 123 coord.: 0.5000000 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.248933 meV Im[Sigma]= 50.430672 meV Z= 1.109355 lam= -0.098576
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.590867 meV Im[Sigma]= 40.082176 meV Z= 1.054766 lam= -0.051923
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.190828 meV Im[Sigma]= 57.651111 meV Z= 0.967846 lam= 0.033222
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 124 coord.: 0.5000000 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 125 coord.: 0.5000000 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 126 coord.: 0.5000000 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 127 coord.: 0.5000000 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4913 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.6878 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.6878 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 128 coord.: 0.5000000 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 129 coord.: 0.5000000 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 130 coord.: 0.5000000 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -9.7707 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0290 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 131 coord.: 0.5000000 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 132 coord.: 0.5000000 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 133 coord.: 0.5000000 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 134 coord.: 0.5000000 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 135 coord.: 0.5000000 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 136 coord.: 0.5000000 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 137 coord.: 0.5000000 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.248516 meV Im[Sigma]= 50.429674 meV Z= 1.109348 lam= -0.098570
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.590861 meV Im[Sigma]= 40.081905 meV Z= 1.054763 lam= -0.051920
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.189585 meV Im[Sigma]= 57.650865 meV Z= 0.967835 lam= 0.033234
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 138 coord.: 0.5000000 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 139 coord.: 0.5000000 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 140 coord.: 0.5000000 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 141 coord.: 0.5000000 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 142 coord.: 0.5000000 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 143 coord.: 0.5000000 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 144 coord.: 0.5000000 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249151 meV Im[Sigma]= 50.430705 meV Z= 1.109349 lam= -0.098571
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.590112 meV Im[Sigma]= 40.081550 meV Z= 1.054764 lam= -0.051921
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.189979 meV Im[Sigma]= 57.651462 meV Z= 0.967840 lam= 0.033228
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 145 coord.: 0.6666667 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.2166 eV Re[Sigma]= 6.143364 meV Im[Sigma]= 10.679474 meV Z= 1.000411 lam= -0.000411
|
|
E( 3 )= -1.5211 eV Re[Sigma]= 18.344795 meV Im[Sigma]= 85.683851 meV Z= 1.127178 lam= -0.112829
|
|
E( 4 )= -1.5211 eV Re[Sigma]= 18.344795 meV Im[Sigma]= 85.683851 meV Z= 1.127178 lam= -0.112829
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 146 coord.: 0.6666667 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249261 meV Im[Sigma]= 50.430478 meV Z= 1.109352 lam= -0.098573
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.591703 meV Im[Sigma]= 40.081525 meV Z= 1.054765 lam= -0.051922
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.191365 meV Im[Sigma]= 57.650951 meV Z= 0.967847 lam= 0.033221
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 147 coord.: 0.6666667 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 148 coord.: 0.6666667 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 149 coord.: 0.6666667 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -6.0857 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 150 coord.: 0.6666667 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 151 coord.: 0.6666667 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.200000 meV Im[Sigma]= 51.506361 meV Z= 1.114708 lam= -0.102904
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.484715 meV Im[Sigma]= 40.153331 meV Z= 1.054417 lam= -0.051609
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.839622 meV Im[Sigma]= 57.179223 meV Z= 0.976740 lam= 0.023814
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 152 coord.: 0.6666667 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 153 coord.: 0.6666667 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 154 coord.: 0.6666667 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 155 coord.: 0.6666667 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 156 coord.: 0.6666667 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 157 coord.: 0.6666667 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 158 coord.: 0.6666667 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 159 coord.: 0.6666667 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 160 coord.: 0.6666667 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 161 coord.: 0.6666667 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 162 coord.: 0.6666667 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 163 coord.: 0.6666667 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 164 coord.: 0.6666667 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 165 coord.: 0.6666667 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 166 coord.: 0.6666667 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 167 coord.: 0.6666667 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.199032 meV Im[Sigma]= 51.505049 meV Z= 1.114702 lam= -0.102899
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.483796 meV Im[Sigma]= 40.153633 meV Z= 1.054414 lam= -0.051606
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.837533 meV Im[Sigma]= 57.179839 meV Z= 0.976731 lam= 0.023824
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 168 coord.: 0.6666667 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 169 coord.: 0.6666667 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -6.0857 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.4997 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 170 coord.: 0.6666667 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 171 coord.: 0.6666667 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.0736 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -6.6678 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.0550 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 172 coord.: 0.6666667 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.248508 meV Im[Sigma]= 50.429670 meV Z= 1.109348 lam= -0.098570
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.590825 meV Im[Sigma]= 40.081875 meV Z= 1.054763 lam= -0.051920
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.189602 meV Im[Sigma]= 57.650875 meV Z= 0.967835 lam= 0.033234
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 173 coord.: 0.6666667 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.2166 eV Re[Sigma]= 6.142985 meV Im[Sigma]= 10.679623 meV Z= 1.000411 lam= -0.000411
|
|
E( 3 )= -1.5211 eV Re[Sigma]= 18.343467 meV Im[Sigma]= 85.693665 meV Z= 1.127198 lam= -0.112845
|
|
E( 4 )= -1.5211 eV Re[Sigma]= 18.343467 meV Im[Sigma]= 85.693665 meV Z= 1.127198 lam= -0.112845
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 174 coord.: 0.6666667 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 175 coord.: 0.6666667 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 176 coord.: 0.6666667 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 177 coord.: 0.6666667 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 178 coord.: 0.6666667 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 179 coord.: 0.6666667 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 180 coord.: 0.6666667 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.624782 meV Im[Sigma]= 23.157161 meV Z= 1.003666 lam= -0.003652
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.510341 meV Im[Sigma]= 57.407238 meV Z= 1.174667 lam= -0.148695
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 34.458533 meV Im[Sigma]= 136.171134 meV Z= 2.064753 lam= -0.515681
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 181 coord.: 0.8333333 0.0000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.4953 eV Re[Sigma]= -2.604947 meV Im[Sigma]= 21.286899 meV Z= 0.939509 lam= 0.064385
|
|
E( 3 )= -0.7227 eV Re[Sigma]= 67.846393 meV Im[Sigma]= 51.638865 meV Z= 0.980443 lam= 0.019948
|
|
E( 4 )= -0.7227 eV Re[Sigma]= 67.846393 meV Im[Sigma]= 51.638865 meV Z= 0.980443 lam= 0.019948
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 182 coord.: 0.8333333 0.0000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.625258 meV Im[Sigma]= 23.153592 meV Z= 1.003662 lam= -0.003649
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.510263 meV Im[Sigma]= 57.398586 meV Z= 1.174633 lam= -0.148670
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 34.457482 meV Im[Sigma]= 136.139841 meV Z= 2.064198 lam= -0.515550
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 183 coord.: 0.8333333 0.0000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249256 meV Im[Sigma]= 50.430654 meV Z= 1.109353 lam= -0.098574
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.591393 meV Im[Sigma]= 40.082196 meV Z= 1.054766 lam= -0.051922
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.191081 meV Im[Sigma]= 57.650806 meV Z= 0.967848 lam= 0.033221
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 184 coord.: 0.8333333 0.0000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 185 coord.: 0.8333333 0.0000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 186 coord.: 0.8333333 0.0000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.0553 eV Re[Sigma]= -36.146197 meV Im[Sigma]= 23.285858 meV Z= 0.874801 lam= 0.143117
|
|
E( 3 )= -1.3719 eV Re[Sigma]= 42.890829 meV Im[Sigma]= 29.979086 meV Z= 0.913240 lam= 0.095003
|
|
E( 4 )= -1.3719 eV Re[Sigma]= 42.890829 meV Im[Sigma]= 29.979086 meV Z= 0.913240 lam= 0.095003
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 187 coord.: 0.8333333 0.1666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.865077 meV Im[Sigma]= 23.213739 meV Z= 1.003581 lam= -0.003568
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.682690 meV Im[Sigma]= 58.121111 meV Z= 1.177790 lam= -0.150952
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 32.936545 meV Im[Sigma]= 134.375131 meV Z= 2.012619 lam= -0.503135
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 188 coord.: 0.8333333 0.1666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 189 coord.: 0.8333333 0.1666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 190 coord.: 0.8333333 0.1666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 191 coord.: 0.8333333 0.1666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 192 coord.: 0.8333333 0.1666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 193 coord.: 0.8333333 0.3333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 13.742536 meV Im[Sigma]= 48.301147 meV Z= 1.100264 lam= -0.091127
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.621849 meV Im[Sigma]= 40.377932 meV Z= 1.057391 lam= -0.054276
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.520623 meV Im[Sigma]= 56.405483 meV Z= 0.970804 lam= 0.030074
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 194 coord.: 0.8333333 0.3333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 195 coord.: 0.8333333 0.3333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 196 coord.: 0.8333333 0.3333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 197 coord.: 0.8333333 0.3333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 198 coord.: 0.8333333 0.3333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 199 coord.: 0.8333333 0.5000000 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 200 coord.: 0.8333333 0.5000000 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 201 coord.: 0.8333333 0.5000000 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.2246 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.9488 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -4.7388 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 202 coord.: 0.8333333 0.5000000 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.9843 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.1567 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.9611 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 203 coord.: 0.8333333 0.5000000 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 204 coord.: 0.8333333 0.5000000 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 13.742554 meV Im[Sigma]= 48.301477 meV Z= 1.100261 lam= -0.091125
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.620582 meV Im[Sigma]= 40.377424 meV Z= 1.057390 lam= -0.054275
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 4.520082 meV Im[Sigma]= 56.405541 meV Z= 0.970792 lam= 0.030087
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 205 coord.: 0.8333333 0.6666667 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 206 coord.: 0.8333333 0.6666667 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 207 coord.: 0.8333333 0.6666667 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.4662 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -5.7618 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -3.5655 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 208 coord.: 0.8333333 0.6666667 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -7.1570 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -4.9247 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.7572 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 209 coord.: 0.8333333 0.6666667 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 210 coord.: 0.8333333 0.6666667 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.864618 meV Im[Sigma]= 23.217281 meV Z= 1.003585 lam= -0.003572
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.682698 meV Im[Sigma]= 58.129904 meV Z= 1.177825 lam= -0.150977
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 32.937365 meV Im[Sigma]= 134.407976 meV Z= 2.013176 lam= -0.503272
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 211 coord.: 0.8333333 0.8333333 0.0000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.0553 eV Re[Sigma]= -36.146048 meV Im[Sigma]= 23.285894 meV Z= 0.874801 lam= 0.143117
|
|
E( 3 )= -1.3719 eV Re[Sigma]= 42.890911 meV Im[Sigma]= 29.979069 meV Z= 0.913239 lam= 0.095004
|
|
E( 4 )= -1.3719 eV Re[Sigma]= 42.890911 meV Im[Sigma]= 29.979069 meV Z= 0.913239 lam= 0.095004
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 212 coord.: 0.8333333 0.8333333 0.1666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -5.6531 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -2.3031 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.0700 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 213 coord.: 0.8333333 0.8333333 0.3333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.9978 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 3 )= -3.3853 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
E( 4 )= -2.6317 eV Re[Sigma]= 0.000000 meV Im[Sigma]= 0.000000 meV Z= 1.000000 lam= 0.000000
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 214 coord.: 0.8333333 0.8333333 0.5000000
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -8.1322 eV Re[Sigma]= 14.249141 meV Im[Sigma]= 50.430702 meV Z= 1.109350 lam= -0.098571
|
|
E( 3 )= -3.8650 eV Re[Sigma]= 11.590085 meV Im[Sigma]= 40.081522 meV Z= 1.054764 lam= -0.051921
|
|
E( 4 )= -1.8117 eV Re[Sigma]= 5.189988 meV Im[Sigma]= 57.651480 meV Z= 0.967841 lam= 0.033228
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 215 coord.: 0.8333333 0.8333333 0.6666667
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -4.5583 eV Re[Sigma]= -5.624746 meV Im[Sigma]= 23.157161 meV Z= 1.003666 lam= -0.003652
|
|
E( 3 )= -2.5632 eV Re[Sigma]= -3.510415 meV Im[Sigma]= 57.407349 meV Z= 1.174668 lam= -0.148695
|
|
E( 4 )= -0.8338 eV Re[Sigma]= 34.458484 meV Im[Sigma]= 136.170791 meV Z= 2.064743 lam= -0.515678
|
|
-------------------------------------------------------------------
|
|
|
|
|
|
ik = 216 coord.: 0.8333333 0.8333333 0.8333333
|
|
-------------------------------------------------------------------
|
|
E( 2 )= -2.4953 eV Re[Sigma]= -2.604431 meV Im[Sigma]= 21.286891 meV Z= 0.939506 lam= 0.064389
|
|
E( 3 )= -0.7227 eV Re[Sigma]= 67.852471 meV Im[Sigma]= 51.640844 meV Z= 0.980434 lam= 0.019956
|
|
E( 4 )= -0.7227 eV Re[Sigma]= 67.852471 meV Im[Sigma]= 51.640844 meV Z= 0.980434 lam= 0.019956
|
|
-------------------------------------------------------------------
|
|
|
|
1 2 -0.4322 53.5984 4.2752 0.9301 0.0752
|
|
2 2 -2.4953 -2.6048 21.2857 0.9395 0.0644
|
|
3 2 -7.2166 6.1436 10.6793 1.0004 -0.0004
|
|
4 2 -9.7707 0.0000 0.0000 1.0000 0.0000
|
|
5 2 -7.2166 6.1434 10.6795 1.0004 -0.0004
|
|
6 2 -2.4953 -2.6050 21.2869 0.9395 0.0644
|
|
7 2 -2.4953 -3.9457 20.3231 0.9368 0.0675
|
|
8 2 -2.0553 -36.1449 23.2858 0.8748 0.1431
|
|
9 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
10 2 -8.9978 0.0000 0.0000 1.0000 0.0000
|
|
11 2 -8.1322 14.2000 51.5064 1.1147 -0.1029
|
|
12 2 -4.5583 -5.8651 23.2137 1.0036 -0.0036
|
|
13 2 -7.2166 5.9158 10.6793 1.0006 -0.0006
|
|
14 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
15 2 -6.0857 0.0000 0.0000 1.0000 0.0000
|
|
16 2 -7.9843 0.0000 0.0000 1.0000 0.0000
|
|
17 2 -8.0736 0.0000 0.0000 1.0000 0.0000
|
|
18 2 -8.1322 13.7425 48.3012 1.1003 -0.0911
|
|
19 2 -9.7707 0.0000 0.0000 1.0000 0.0000
|
|
20 2 -8.9978 0.0000 0.0000 1.0000 0.0000
|
|
21 2 -7.9843 0.0000 0.0000 1.0000 0.0000
|
|
22 2 -8.4913 0.0000 0.0000 1.0000 0.0000
|
|
23 2 -7.9843 0.0000 0.0000 1.0000 0.0000
|
|
24 2 -8.9978 0.0000 0.0000 1.0000 0.0000
|
|
25 2 -7.2166 5.9156 10.6795 1.0006 -0.0006
|
|
26 2 -8.1322 13.7427 48.3013 1.1003 -0.0911
|
|
27 2 -8.0736 0.0000 0.0000 1.0000 0.0000
|
|
28 2 -7.9843 0.0000 0.0000 1.0000 0.0000
|
|
29 2 -6.0857 0.0000 0.0000 1.0000 0.0000
|
|
30 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
31 2 -2.4953 -3.9458 20.3241 0.9368 0.0675
|
|
32 2 -4.5583 -5.8651 23.2137 1.0036 -0.0036
|
|
33 2 -8.1322 14.1997 51.5060 1.1147 -0.1029
|
|
34 2 -8.9978 0.0000 0.0000 1.0000 0.0000
|
|
35 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
36 2 -2.0553 -36.1461 23.2859 0.8748 0.1431
|
|
37 2 -2.4953 -2.6048 21.2857 0.9395 0.0644
|
|
38 2 -2.0553 -36.1448 23.2858 0.8748 0.1431
|
|
39 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
40 2 -8.9978 0.0000 0.0000 1.0000 0.0000
|
|
41 2 -8.1322 14.2493 50.4305 1.1094 -0.0986
|
|
42 2 -4.5583 -5.6253 23.1536 1.0037 -0.0036
|
|
43 2 -2.0553 -36.1448 23.2858 0.8748 0.1431
|
|
44 2 -2.4953 -2.6036 21.2865 0.9395 0.0644
|
|
45 2 -4.5583 -5.6247 23.1530 1.0037 -0.0036
|
|
46 2 -8.1322 14.2492 50.4312 1.1094 -0.0986
|
|
47 2 -8.9978 0.0000 0.0000 1.0000 0.0000
|
|
48 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
49 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
50 2 -4.5583 -5.8646 23.2132 1.0036 -0.0036
|
|
51 2 -5.6531 0.0000 0.0000 1.0000 0.0000
|
|
52 2 -7.1570 0.0000 0.0000 1.0000 0.0000
|
|
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55 2 -8.9978 0.0000 0.0000 1.0000 0.0000
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56 2 -8.1322 13.7426 48.3017 1.1003 -0.0911
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57 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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58 2 -7.9843 0.0000 0.0000 1.0000 0.0000
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61 2 -8.1322 13.7427 48.3013 1.1003 -0.0911
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62 2 -8.9978 0.0000 0.0000 1.0000 0.0000
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63 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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66 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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67 2 -4.5583 -5.8650 23.2137 1.0036 -0.0036
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68 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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69 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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70 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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71 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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73 2 -7.2166 6.1436 10.6793 1.0004 -0.0004
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74 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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77 2 -8.0736 0.0000 0.0000 1.0000 0.0000
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78 2 -8.1322 14.2493 50.4307 1.1094 -0.0986
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79 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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80 2 -4.5583 -5.6247 23.1530 1.0037 -0.0036
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81 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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82 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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83 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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88 2 -8.1322 14.2489 50.4307 1.1094 -0.0986
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89 2 -8.0736 0.0000 0.0000 1.0000 0.0000
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101 2 -8.0736 0.0000 0.0000 1.0000 0.0000
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102 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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103 2 -8.1322 14.1997 51.5059 1.1147 -0.1029
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104 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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105 2 -7.9843 0.0000 0.0000 1.0000 0.0000
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116 2 -8.1322 14.2492 50.4312 1.1094 -0.0986
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117 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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144 2 -8.1322 14.2492 50.4307 1.1093 -0.0986
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145 2 -7.2166 6.1434 10.6795 1.0004 -0.0004
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146 2 -8.1322 14.2493 50.4305 1.1094 -0.0986
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147 2 -8.0736 0.0000 0.0000 1.0000 0.0000
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149 2 -6.0857 0.0000 0.0000 1.0000 0.0000
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152 2 -8.9978 0.0000 0.0000 1.0000 0.0000
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153 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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157 2 -8.0736 0.0000 0.0000 1.0000 0.0000
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158 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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179 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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180 2 -4.5583 -5.6248 23.1572 1.0037 -0.0037
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181 2 -2.4953 -2.6049 21.2869 0.9395 0.0644
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182 2 -4.5583 -5.6253 23.1536 1.0037 -0.0036
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183 2 -8.1322 14.2493 50.4307 1.1094 -0.0986
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184 2 -8.9978 0.0000 0.0000 1.0000 0.0000
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185 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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186 2 -2.0553 -36.1462 23.2859 0.8748 0.1431
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187 2 -4.5583 -5.8651 23.2137 1.0036 -0.0036
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188 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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189 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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190 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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203 2 -7.1570 0.0000 0.0000 1.0000 0.0000
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204 2 -8.1322 13.7426 48.3015 1.1003 -0.0911
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205 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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207 2 -8.4662 0.0000 0.0000 1.0000 0.0000
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209 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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210 2 -4.5583 -5.8646 23.2173 1.0036 -0.0036
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211 2 -2.0553 -36.1460 23.2859 0.8748 0.1431
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212 2 -5.6531 0.0000 0.0000 1.0000 0.0000
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213 2 -8.9978 0.0000 0.0000 1.0000 0.0000
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214 2 -8.1322 14.2491 50.4307 1.1093 -0.0986
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215 2 -4.5583 -5.6247 23.1572 1.0037 -0.0037
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216 2 -2.4953 -2.6044 21.2869 0.9395 0.0644
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|
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1 3 -0.4322 53.5984 4.2752 0.9301 0.0752
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2 3 -0.7227 67.8451 51.6392 0.9804 0.0199
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3 3 -1.5211 18.3477 85.6803 1.1272 -0.1128
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4 3 -2.0290 0.0000 0.0000 1.0000 0.0000
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5 3 -1.5211 18.3448 85.6839 1.1272 -0.1128
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6 3 -0.7227 67.8464 51.6389 0.9804 0.0199
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7 3 -0.7227 66.7676 53.4953 0.9900 0.0101
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8 3 -1.3719 42.8883 29.9787 0.9132 0.0950
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9 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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10 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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11 3 -3.8650 11.4847 40.1534 1.0544 -0.0516
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12 3 -2.5632 -3.6826 58.1209 1.1778 -0.1510
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13 3 -1.5211 17.8546 85.4774 1.1278 -0.1133
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14 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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15 3 -3.4997 0.0000 0.0000 1.0000 0.0000
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16 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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17 3 -6.6678 0.0000 0.0000 1.0000 0.0000
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18 3 -3.8650 11.6219 40.3780 1.0574 -0.0543
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19 3 -2.0290 0.0000 0.0000 1.0000 0.0000
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20 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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21 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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22 3 -4.6878 0.0000 0.0000 1.0000 0.0000
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23 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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24 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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25 3 -1.5211 17.8517 85.4812 1.1278 -0.1133
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26 3 -3.8650 11.6220 40.3771 1.0574 -0.0543
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27 3 -6.6678 0.0000 0.0000 1.0000 0.0000
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28 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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29 3 -3.4997 0.0000 0.0000 1.0000 0.0000
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30 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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31 3 -0.7227 66.7692 53.4947 0.9900 0.0101
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32 3 -2.5632 -3.6826 58.1213 1.1778 -0.1510
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33 3 -3.8650 11.4843 40.1538 1.0544 -0.0516
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34 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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35 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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36 3 -1.3719 42.8908 29.9791 0.9132 0.0950
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37 3 -0.7227 67.8451 51.6393 0.9804 0.0199
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38 3 -1.3719 42.8884 29.9786 0.9132 0.0950
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39 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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40 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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41 3 -3.8650 11.5917 40.0815 1.0548 -0.0519
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42 3 -2.5632 -3.5103 57.3986 1.1746 -0.1487
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43 3 -1.3719 42.8884 29.9787 0.9132 0.0950
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44 3 -0.7227 67.8443 51.6384 0.9804 0.0199
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45 3 -2.5632 -3.5106 57.3978 1.1746 -0.1487
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46 3 -3.8650 11.5915 40.0816 1.0548 -0.0519
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47 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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48 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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49 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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50 3 -2.5632 -3.6828 58.1200 1.1778 -0.1510
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51 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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52 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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53 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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54 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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55 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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56 3 -3.8650 11.6220 40.3773 1.0574 -0.0543
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57 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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58 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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59 3 -5.9488 0.0000 0.0000 1.0000 0.0000
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60 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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61 3 -3.8650 11.6220 40.3771 1.0574 -0.0543
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62 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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63 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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64 3 -5.9488 0.0000 0.0000 1.0000 0.0000
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65 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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66 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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67 3 -2.5632 -3.6827 58.1215 1.1778 -0.1510
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68 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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69 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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70 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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71 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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72 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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73 3 -1.5211 18.3477 85.6803 1.1272 -0.1128
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74 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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75 3 -3.4997 0.0000 0.0000 1.0000 0.0000
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76 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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77 3 -6.6678 0.0000 0.0000 1.0000 0.0000
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78 3 -3.8650 11.5914 40.0822 1.0548 -0.0519
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79 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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80 3 -2.5632 -3.5105 57.3977 1.1746 -0.1487
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81 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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82 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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85 3 -3.4997 0.0000 0.0000 1.0000 0.0000
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86 3 -2.3031 0.0000 0.0000 1.0000 0.0000
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87 3 -1.5211 18.3471 85.6802 1.1272 -0.1128
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88 3 -3.8650 11.5908 40.0821 1.0548 -0.0519
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89 3 -6.6678 0.0000 0.0000 1.0000 0.0000
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90 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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91 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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92 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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93 3 -3.8650 11.4839 40.1540 1.0544 -0.0516
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94 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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95 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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97 3 -6.6678 0.0000 0.0000 1.0000 0.0000
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98 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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99 3 -6.6678 0.0000 0.0000 1.0000 0.0000
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100 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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101 3 -6.6678 0.0000 0.0000 1.0000 0.0000
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102 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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103 3 -3.8650 11.4843 40.1538 1.0544 -0.0516
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104 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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105 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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106 3 -5.9488 0.0000 0.0000 1.0000 0.0000
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107 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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108 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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109 3 -2.0290 0.0000 0.0000 1.0000 0.0000
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110 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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111 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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112 3 -4.6878 0.0000 0.0000 1.0000 0.0000
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113 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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114 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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115 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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116 3 -3.8650 11.5916 40.0817 1.0548 -0.0519
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117 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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118 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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119 3 -5.9488 0.0000 0.0000 1.0000 0.0000
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120 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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121 3 -5.1567 0.0000 0.0000 1.0000 0.0000
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122 3 -4.9247 0.0000 0.0000 1.0000 0.0000
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123 3 -3.8650 11.5909 40.0822 1.0548 -0.0519
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124 3 -3.3853 0.0000 0.0000 1.0000 0.0000
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125 3 -5.7618 0.0000 0.0000 1.0000 0.0000
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126 3 -5.9488 0.0000 0.0000 1.0000 0.0000
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|
|
201 4 -4.7388 0.0000 0.0000 1.0000 0.0000
|
|
202 4 -3.9611 0.0000 0.0000 1.0000 0.0000
|
|
203 4 -2.7572 0.0000 0.0000 1.0000 0.0000
|
|
204 4 -1.8117 4.5201 56.4055 0.9708 0.0301
|
|
205 4 -2.0700 0.0000 0.0000 1.0000 0.0000
|
|
206 4 -2.7572 0.0000 0.0000 1.0000 0.0000
|
|
207 4 -3.5655 0.0000 0.0000 1.0000 0.0000
|
|
208 4 -2.7572 0.0000 0.0000 1.0000 0.0000
|
|
209 4 -2.0700 0.0000 0.0000 1.0000 0.0000
|
|
210 4 -0.8338 32.9374 134.4080 2.0132 -0.5033
|
|
211 4 -1.3719 42.8909 29.9791 0.9132 0.0950
|
|
212 4 -2.0700 0.0000 0.0000 1.0000 0.0000
|
|
213 4 -2.6317 0.0000 0.0000 1.0000 0.0000
|
|
214 4 -1.8117 5.1900 57.6515 0.9678 0.0332
|
|
215 4 -0.8338 34.4585 136.1708 2.0647 -0.5157
|
|
216 4 -0.7227 67.8525 51.6408 0.9804 0.0200
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 54Mb
|
|
VmPeak = 3766Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.70s CPU 0.79s WALL ( 1 calls)
|
|
ep-interp : 0.61s CPU 0.70s WALL ( 216 calls)
|
|
|
|
DynW2B : 0.07s CPU 0.08s WALL ( 216 calls)
|
|
HamW2B : 0.18s CPU 0.21s WALL ( 23490 calls)
|
|
ephW2Bp : 0.06s CPU 0.09s WALL ( 216 calls)
|
|
ephW2B : 0.12s CPU 0.14s WALL ( 1534 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.71s CPU 0.80s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
% Since you used the [lpolar] input, please consider also citing
|
|
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|