[Wien] 7.046 Gd CORE electrons leak out of MT-sphere !!!!

[Oleg Rubel]

There are not many options:
* increase the Rmt (it depends on how much room do you have between Gd 
and Co);
* lower down the Ecut energy, e.g. -10.8 Ry (I never tried below -10 Ry, 
but hopefully it is possible).

Oleg

On 18/06/2013 7:23 AM, mouhamed mahdi wrote:
> Dearwien  users
> I have wien2k_12 ,whith  ubuntu  12.04 ,
>
>
> 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
>   0.6u 0.0s 0:00.71 98.5% 0+0k 0+1032io 0pf+0w
>
> please help .
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>