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7758 lines
336 KiB
7758 lines
336 KiB
<ion version="0.1">
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<symbol> Ge </symbol>
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<label> Ge </label>
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<z> 32 </z>
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<valence> 4.00000000000 </valence>
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<mass> 72.6100000000 </mass>
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<self_energy> 10.2968736702 </self_energy>
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<lmax_basis> 2 </lmax_basis>
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<norbs_nl> 5 </norbs_nl>
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<lmax_projs> 3 </lmax_projs>
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<nprojs_nl> 7 </nprojs_nl>
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<lj_projs> true </lj_projs>
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<preamble>
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<basis_specs>
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===============================================================================
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Ge Z= 32 Mass= 72.610 Charge= 0.17977+309
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Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
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L=0 Nsemic=0 Cnfigmx=4
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i=1 nzeta=2 polorb=0 (4s)
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splnorm: 0.15000
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vcte: 0.0000
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rinn: 0.0000
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qcoe: 0.0000
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qyuk: 0.0000
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qwid: 0.10000E-01
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rcs: 6.5814 4.4116
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lambdas: 1.0000 1.0000
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L=1 Nsemic=0 Cnfigmx=4
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i=1 nzeta=2 polorb=1 (4p)
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splnorm: 0.15000
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vcte: 0.0000
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rinn: 0.0000
|
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qcoe: 0.0000
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qyuk: 0.0000
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qwid: 0.10000E-01
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rcs: 9.3395 5.6647
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lambdas: 1.0000 1.0000
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-------------------------------------------------------------------------------
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L=0 Nkbl=1 erefs: 0.17977+309
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L=1 Nkbl=1 erefs: 0.17977+309
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L=2 Nkbl=1 erefs: 0.17977+309
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L=3 Nkbl=1 erefs: 0.17977+309
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===============================================================================
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</basis_specs>
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<pseudopotential_header>
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Ge pb rel nc
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ATM3 17-OCT-13 Troullier-Martins
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4s 2.00r r= 2.81/4p 2.00r r= 2.11/4d 0.00r r= 2.71/4f 0.00r r= 2.45/
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</pseudopotential_header>
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</preamble>
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<paos>
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<orbital
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l=" 0"
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n=" 4"
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z=" 1"
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ispol=" 0"
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population=" 2.00000000000"
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>
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<radfunc>
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<npts> 500 </npts>
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<delta> 0.131892421790E-01 </delta>
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<cutoff> 6.58143184733 </cutoff>
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</radfunc>
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2.88417022114 0.806787256025E-04
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</data>
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|
</radfunc>
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|
</reduced_vlocal>
|
|
</ion>
|