[Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Tue Jun 18 14:47:26 CEST 2013
> iworke with GdCo3 structure Spacegroup: 166 (R-3m)
> and inlstart i got thismsg:
>
> :WARNING: 7.046 Gd CORE electrons leak out of MT-sphere !!!!
> :WARNING: touch .lcore and runscf-cycle with core density superposition
> :WARNING: Or: rerunlstart with lower E-core separation energy
> :WARNING: ORBITAL: 4D -10.796 -10.353
> LSTART ENDS
More than seven (!) Gd 4d electrons that leak out of the muffin tin
sphere is possible only if your muffin tin radius is as small as 0.65
au. A typical Gd RMT is 2.5 au. Either you are studying GdCo3 under
really extreme pressure, or your case.struct is wrong. Most likely the
latter.
Stefaan
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