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

[Johan Eriksson]

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