[Wien] lstart error with PBEsol

[Peter Blaha]

NEVER try to initialize a case again !!!!

Do it just once with LDA or PBE or WC (other functionals are not 
implemented in lstart).

run_lapw
save_lapw xxx
edit case.in0 and specify the desired xc-functional
run_lapw

On 04/16/2013 04:34 PM, Mohammed EL KHALIFI wrote:
> Dear Wien2k users,
>
> I am interested on the EFG calculations with different functional (to
> compare)
> all calculations work well except for PBEsol. during initialization step
> I'm facing the following error.
>
> ERROR !!! nstop,iter,tets,test 362 4 9.999999974752427E-007
> You have to change your atomic configuration in case.inst
>
> i do not understand why  i have to change case.inst,  since, it's the same
> as for
> other functionals (PBE,WC..)
>
>    someone has already encountered this kind of situations?
>
> Regards
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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