[Wien] lapw5.def

[georg at chem.au.dk]

x lapw5.def creates a new def file every time
you should run lapw5 with
lapw5 lapw5.def / lapw5c lapw5.def
if you want to use a custom lapw5.def file

 Georg
Citat fabella <wfabella at niu.edu>:

> Hello,
> 
> I am trying to plot the Coulomb and Exchange-correlation potential with 
> lapw5.def.  After these potentials are calculated using R2V option in 
> case.in0 I have edited the lapw5.def file in order to substitute 
> case.r2v or case.vcoul for case.clmval (as instructed in the 
> userguide).
> 
> For some reason when i then run lapw5 (x lapw5) the lapw5.def reverts 
> to the default lapw5.def with case.clmval instead of case.r2v or 
> case.vcoul.  Is there something i am missing here?
> 
> Thankx
> 
> Wesley
> 
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885