[Pw_forum] problem in xspectra calculations

[Niharika Joshi]

Hello Paolo Sir,
Thank you for your reply.
I tried running the xanes calculation after making the change in xspectra.f90. But it is still giving me the same message 'Could not find the element  C in the table of K edge energies!' at the end and leaving the output file incomplete.
For some reason, the condition for 'if-loop' in mygetK.f90 is not getting satisfied and thus it is not getting executed. I wrote the variables sym and seuilK_tab(6) . For both variables it writes 'C' but does not enter the if-loop. 
-Niharika Joshi
(project student, IISER Pune)

 
--- On Fri, 7/10/11, 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, 7 October, 2011, 11:52 AM

On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote:

> 'Could not find the element  C in the table of K edge energies!'

it should be a compiler weirdness. Try to replace in xspectra.f90
  e_1s=mygetK(upf(xiabs)%psd))
with
  e_1s=mygetK(trim(adjustl(upf(xiabs)%psd)))
P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy


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