[Pw_forum] problem in xspectra calculations

[Niharika Joshi]

Hello,
It writes 'Could not find the element  C in the table of K edge energies!' after the calculations for all the k-points is over. I have attached the output file.
Yes, I tried printing the variables 'sym' and seuilK_tab(6)%name.
For both sym and seuilK_tab(6)%name it prints 'C'. But it does not print if I write inside the 'if-loop'.
-Niharika Joshi
(project student, IISER Pune)
--- On Fri, 14/10/11, Paolo Giannozzi <giannozz at democritos.it> wrote:

From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re:
 [Pw_forum] problem in xspectra calculations
To: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Friday, 14 October, 2011, 2:56 PM


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




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