[Wien] Indium EFG

[Sergio Yanuen Rodriguez]

Dear Stefaan

Thank you very much for your help, now I got the case.output2 file, just
one more question do you know why is lapw2 giving an error message when
the flag -efg is used? Even though the case.output2 file seems to be
alright.

Sergio

>
>> 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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