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grogu/Jij_for_Marci_6p45ang/Br.ion.xml

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<ion version="0.1">
<symbol> Br </symbol>
<label> Br </label>
<z> 35 </z>
<valence> 7.00000000000 </valence>
<mass> 79.9040000000 </mass>
<self_energy> 35.8758815291 </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>
===============================================================================
Br Z= 35 Mass= 79.904 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: 4.7855
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 5.3172 3.4763
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=4
i=1 nzeta=2 polorb=1 (4p) (to be polarized perturbatively)
splnorm: 0.15000
vcte: 40.000
rinn: 6.2968
qcoe: 0.0000
qyuk: 0.0000
qwid: 0.10000E-01
rcs: 6.9964 4.0324
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=4
i=1 nzeta=0 polorb=0 (4d) (perturbative polarization orbital) (from 4p)
-------------------------------------------------------------------------------
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>
Br pb rel pcec
ATM3.3.2 6-OCT-16 Troullier-Martins
4s 2.00r r= 1.93/4p 5.00r r= 2.13/4d 0.00r r= 1.93/4f 0.00r r= 2.48/
</pseudopotential_header>
</preamble>
<paos>
<orbital
l=" 0"
n=" 4"
z=" 1"
ispol=" 0"
population=" 2.00000000000"
>
<radfunc>
<npts> 500 </npts>
<delta> 0.106557545764E-01 </delta>
<cutoff> 5.31722153364 </cutoff>
<data>
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