[Pw_forum] problem in xspectra calculations

[Paolo Giannozzi]

On Oct 14, 2011, at 16:40 , Niharika Joshi wrote:

> Yes, replacing 'if (sym.eq.seuilK_tab(i)%name) then'
> by  'if(sym.eq.trim(adjustl(seuilK_tab(i)%name)))' in
> the mygetK.f90 didn't work.
> It still writes in the 'Could not find the element  C
> in the table of K edge energies!' at the end of the output file.


where does it write, and why? have you located in the code
where the error message is issued? have you tried printing
the variables whose value is not what is expected?

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222