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

[Johan Eriksson]

Thank you very much for clarifying this to me.
My calculations run fine now. It is a little bumpy ride with the 
semi-core treatment of the 3d hole but at least they are converging.
I'm a little confused though, according to the instructions:
> edit case.in2s and specify NE=9 (just for the Ge 3d with hole)
> edit case.in2 with NE="all electrons+1"; but set EMIN such that the 3d-states of the Ge-hole atoms are cut-off.
I get the impression that there are 9 (10-1) electrons in the shifted Ge 
3d levels and 'all electrons+1' in the other valence states. I 
(mis)understood this to be 9 electrons too much. Why is it not 
'all-electrons+1-9' in case.in2?

I also tried to put the 3d electron in the case.inm file instead of in 
case.in2, doing this gave a warning about 'charged cell'. Can I ignore this?

Finally I have a small general question about the Kmax cut off. In the 
literature I see pseudopotential based calculations using around 20Ry 
cut-off. In Wien2k calculations I usually only reach around 10-15Ry. Is 
the pseudopotential based cut-off and the cut-off in Wien2k comparable 
in some way?

Cheers
/Johan Eriksson


Peter Blaha wrote:
> 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.
>
>