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[jadhikari@clarku.edu]

Hi,

Thank you very much for the suggestion.
I have attached the atompaw output file and the input file. The input is
one of the tutorials.

Sincerely,
J Adhikari

> Atompaw produces separate logderiv.0, logderiv.1, ... files. If it
> finishes without producing these files (or wfn?, tprod.?, ...), it
> usually means that atompaw stopped prematurely due to an error in the
> input file. May I suggest to redirect atompaw output to a file to check
> it later for errors in the flow and attach your own Ni input file to a
> forum message for us to try to reproduce the error.
>
> Kind regards,
>
> Alain
>
> jadhikari@clarku.edu wrote:
>> Hi,
>>
>> The tutorial PAW1 went fine but the PAW2 tutorial regarding Ni does not
>> create
>> any logderiv.l files.
>> The section "6. Having a look at the logarithmic derivatives" suggests
>> to check
>> for logderiv. These are not present as output files after running the
>> ATOMPAW
>> program. I am stuck at this point.
>>
>> Please let me know that if it is to be plotted from other output files
>> or the
>> program itself generates these? I tried to find the data containing
>> Energy and
>> the log derivatives for all electron and PAW cases as mentioned in the
>> manual
>> and notes.
>>
>> Thanking you,
>> J Adhikari
>> Clark University
>>
>
>
>

Attachment: dayfile1
Description: Binary data

Attachment: Ni.ghost.atompaw.input
Description: Binary data