[Wien] Indium EFG

[Stefaan Cottenier]

> 4.-Save calculation save_lapw In_scf.

This you do too early: save_lapw deletes temporary files, which might  
be needed for postprocessing calculations. If you want to save, do  
then at least 1 iteration after saving.

> 5.Construct the case.int file as specified.

This step is not needed for EFG analysis (it's for DOS).

> 6.-Modify the case.in2 file by changing on the first line TOT by EFG.
> 7.-Run lapw2 (x lapw2 -efg).
>
> Here is when I get an error message, and I cannot get the case.output2 file.

If you change TOT to EFG, you do not need the -efg switch. Either  
leave TOT and use -efg, or change to EFG and use plain 'x lapw2'.

Stefaan




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