[Wien] lstart stops with "NSTOP= 362 FOR THE ORBITAL 2S"

[Peter Blaha]

Are you using a VERY small RMT ???  Eventually your radial mesh is
insufficient and you need to extend it outside spheres (changing some
parameters in SRC_lstart and SRC_dstart)

zhs064 schrieb:
> Dear all,
>     
> 
>     I'd like to perform calculations on a very dense form of Li using PBE. 
> Since Li has a very shallow 1s core level, approximately 4 Ryd., I have set Li
> 1s to be valence in LSTART, that is the energy cutoff -8 Ryd.  However, LSTART
> stopped with error message "NSTOP= 362  FOR THE ORBITAL  2S".  I wonder what is
> the cause of the problem and how to rectify it.
> 
>    Thank you very much!
> 
> Zhe Song
> 
> University of Saskatchewan
> 
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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