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

[Peter Blaha]

Probably a trivial error in my instructions:

In a spin-polarized case the concatenation must of course go into 
case.output1up

On 08/13/2018 11:32 AM, Anup Shakya wrote:
> Dear Prof Blaha,
> 
> Thank you for the reply. I have done the following steps and still the 
> error persists.
> 
> x lapw1 -up -p
> x lapw1 -dn -p
> x lapwso -orb -up -p
> Then I have concatenated all the case.outputso_* files (all the 72 
> case.output files) into a single case.output1 file.
> then performed x lapw2 -so -fermi -up -p
> After that I opened xcrysden and clicked Render Fermi surface, but then 
> I get an error
> 
> ERROR:while executing wn_readbands program !!!
> 
> Error message: STOP OPEN FAILED.
> 
> I have tried multiple times but still not able to solve the error.
> For GGA+SOC without U, I have been able to plot the fermi surface, but 
> with GGA+SOC+U I am having problems. Please provide some suggestions.
> 
> 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
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