[Wien] Error in Fermi surface for GGA+U+SOC calculations

[Peter Blaha]

Almost everything is wrong. We have described  this in detail only a few 
weeks before. You must search the mailing list.

> x lapw1 -orb -up -p
> x lapw1 -orb -dn -p
> x lapwso -orb -up -p

This would "double count" the orbital potential. In spin-orbit 
calculations -orb switch MUST be added ONLY in the lapwso step.


> cp case.outputso_1 case.outputso_1...> case.output1

I don't know which kind of parallel calculation you did. But when it is 
k-parallel, you need to concatenate ALL outputsoup_* files into a single 
file:
Do a ls -rtals after the lapwso step. What are the names of the files 
that have been created. Of course, ALL outputso_* files must be taken.

cat case.outputso_1 case.outputso_2 ... > case.output1

> x lapw2 -so -fermi -p

This is missing a   -up  -so   switch. How should lapw2 know that you 
are doing spin-polarized and with spin-orbit otherwise ??
> 
> But then I am getting an error
> Error in LAPW2
>   'LAPW2' - can't open unit: 18
>   'LAPW2' -        filename: case.vsp
>   'LAPW2' -          status: old          form: formatted
> 
> I have a doubt on the steps that I have performed. Please suggest me 
> what mistake I have done.
> 
> Sincerely,
> Anup Pradhan Sakhya
> 
> 
> 
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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    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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