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grogu/Jij_for_Marci_6p45ang/Cr.ion.xml

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<ion version="0.1">
<symbol> Cr </symbol>
<label> Cr </label>
<z> 24 </z>
<valence> 6.00000000000 </valence>
<mass> 51.9960000000 </mass>
<self_energy> 27.0821806838 </self_energy>
<lmax_basis> 2 </lmax_basis>
<norbs_nl> 5 </norbs_nl>
<lmax_projs> 3 </lmax_projs>
<nprojs_nl> 7 </nprojs_nl>
<lj_projs> true </lj_projs>
<preamble>
<basis_specs>
===============================================================================
Cr Z= 24 Mass= 51.996 Charge= 0.17977+309
Lmxo=2 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=4
i=1 nzeta=2 polorb=0 (4s)
splnorm: 0.15000
vcte: 40.000
rinn: 8.7359
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 9.6968 8.0011
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
i=1 nzeta=1 polorb=0 (4p)
splnorm: 0.15000
vcte: 40.000
rinn: 12.702
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 14.099
lambdas: 1.0000
L=2 Nsemic=0 Cnfigmx=3
i=1 nzeta=2 polorb=0 (3d)
splnorm: 0.15000
vcte: 40.000
rinn: 6.4888
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 7.2098 3.9129
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
<pseudopotential_header>
Cr pb rel pcec
ATM4.2.7 7-OCT-24 Troullier-Martins
4s 2.00r r= 2.39/4p 0.00r r= 2.39/3d 4.00r r= 0.53/4f 0.00r r= 1.98/
</pseudopotential_header>
</preamble>
<paos>
<orbital
l=" 0"
n=" 4"
z=" 1"
ispol=" 0"
population=" 1.00000000000"
>
<radfunc>
<npts> 500 </npts>
<delta> 0.194325260727E-01 </delta>
<cutoff> 9.69683051029 </cutoff>
<data>
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3.96245503078 0.167284069566E-05
3.97064192134 0.161601860518E-05
3.97882881189 0.156113701356E-05
3.98701570245 0.150812834370E-05
3.99520259301 0.145692607586E-05
4.00338948357 0.140746743566E-05
4.01157637413 0.135969488706E-05
4.01976326469 0.131355212036E-05
4.02795015525 0.126898365662E-05
4.03613704581 0.122593483527E-05
4.04432393637 0.118435181085E-05
4.05251082693 0.114418325590E-05
4.06069771749 0.110538248127E-05
4.06888460805 0.106790401563E-05
4.07707149861 0.103170305053E-05
4.08525838917 0.996735431381E-06
</data>
</radfunc>
</core>
</ion>
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