[Wien] 2-window semi core calculation of Ge3d fails

[Peter Blaha]

Yes, you have to use an analogous "cp"-line
     cp $file.energy $file.energysc

I would try to run the scf cycle WITH case.in2s present.

Johan Eriksson schrieb:
> Hi again. I'm still trying to run the Ge3d 2-window calculations. 
> However I got stuck on the last step of the instructions.
> 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-February/004728.html
> 
> 
> It is this step:
>> Finally you will have to edit   run_lapw
>> Look for     lapw1s:
>> replace the line
>>      total exec	lapw1 -sc $para
>> by   cp $file.vector $file.vectors
>>  
>> Now run an scf cycle. You should have the Ge-3d states in the valence, but
>> have introduced a hole in the Ge-3d states of one particular atom.
> I have two questions
> 
> 1) What about the case.energys file?
> Running "x lapw2 -sc " is not possible without that file. Should I just 
> copy the case.energy file from the previous step in the instructions 
> (where the Ge 3d electrons were threated as core electrons)? Or should I 
> , in analogy with the case.vectors file, insert "cp $file.energy 
> $file.energys" in the lapw1s: section in run_lapw?
> 
> 2) Should I run one iteration with the inX and inXs files and then run 
> to convergence without the inXs files or should I run to convergence 
> with the inXs files present?
> 
> 
> 
> Cheers
> /Johan Eriksson
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