[Wien] problem in analysis function & problem with "isolated band" in super cell

[Stefaan Cottenier]

> :ENERGY convergence:  1 0.0001 .0000475000000000
> :CHARGE convergence:  0 0.0000 .0056402
>
> Does it look good right?

This is reasonable convergence, although not perfect yet. Check  
whether the observable quantities you are interested in are converged.

> I have calculated this ABO3 case of single unit cell. The results   
> look like good. I have .scf files in single unit cell case as follows:
>
>> case.scf0;
>> case.scf1;
>> case.scf1-1; case.scf1-2;....case.scf1-36
>> case.scf2; case.scf2-2;....case.scf2-36
>> case.scf2p
>> case.scfc
>> case.scfm
> I was using 32 nodes in calculation.
> I still don't see the .scf file. Also I see the .dayfile is normal   
> converged after 10 cycles.

In this case as well as in the supercell case, there must be a  
case.scf file. Do 'ls -l *.scf' and you'll see it.

Stefaan

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