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grogu/data/lat3_791/Fe.ion.xml

9296 lines
403 KiB

<ion version="0.1">
<symbol> Fe </symbol>
<label> Fe </label>
<z> 26 </z>
<valence> 8.00000000000 </valence>
<mass> 55.8500000000 </mass>
<self_energy> 52.4107105251 </self_energy>
<lmax_basis> 2 </lmax_basis>
<norbs_nl> 5 </norbs_nl>
<lmax_projs> 3 </lmax_projs>
<nprojs_nl> 9 </nprojs_nl>
<lj_projs> true </lj_projs>
<preamble>
<basis_specs>
===============================================================================
Fe Z= 26 Mass= 55.850 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
i=1 nzeta=2 polorb=1 (4s)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 9.6494 6.8853
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
L=2 Nsemic=0 Cnfigmx=3
i=1 nzeta=2 polorb=0 (3d)
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 6.6319 2.5648
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
<pseudopotential_header>
Fe pb rel pcec
ATM3.3 17-MAR-14 Troullier-Martins
4s 1.00r r= 2.00/4p 0.00r r= 2.00/3d 7.00r r= 2.00/4f 0.00r r= 2.00/
</pseudopotential_header>
</preamble>
<paos>
<orbital
l=" 0"
n=" 4"
z=" 1"
ispol=" 0"
population=" 2.00000000000"
>
<radfunc>
<npts> 500 </npts>
<delta> 0.193374332718E-01 </delta>
<cutoff> 9.64937920264 </cutoff>
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