[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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