[Wien] A simple question

[Peter Blaha]

We just had such question and answer before on the mailing list. Please 
study the digest!
For Pb most likely you do not need any p-1/2 LO. Just set the number of 
p-LOs to zero (and remove the following line) in case.inso.

> Dear wien users:
> 
>   I am a beginer of wien.I am studying how to do a spin orbit calculation.I
> need to edit the case.inso file and have to add a p-1/2 LO for Pb.It is said
> form the case.in1 file.However,I cannot find the LO for l=1,ie. the p-1/2 LO
> (just one APW or LAPW).My question is how to find it?  If i set the p-1/2 zero
> or increase the E_max,the result is bad.
>  I did a claculation(no SO) with -in1new,from the scf file I can add a p LO by
> hand and the scf is quite well convengence.I dont know whether it is right to
> use it?Thanks very much and appreciate your suggestion.
> 
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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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