[Pw_forum] problem in xspectra calculations

[Matteo Calandra]

> Message: 4
> Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST)
> From: Niharika Joshi<joshiniharika20 at yahoo.in>
> Subject: Re: [Pw_forum] problem in xspectra calculations
> To: PWSCF Forum<pw_forum at pwscf.org>
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> 	<1318325493.18035.YahooMailClassic at web95715.mail.in.yahoo.com>
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>
> 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)



Dear Niharita,

   which compiler/Machine are you using ? It seems it treats in a 
strange way string variables. Moreover, are you using the pseudo
of the example for Carbon or another one ?

You can try the following two options:
1) in ligne 66 in mygetK.f90 change line
if(sym.eq.seuilK_tab(i)%name) then
in
if(sym.eq.trim(adjustl(seuilK_tab(i)%name))) then

2) if it doesn't work, then replace in xspectra.f90
all the lines with (two lines) of
e_1s=mygetK(upf(xiabs)%psd)
with the actual value of the Carbon K-edge energy, namely
with
e_1s=284.2

All the best, M.

-- 
* * * *
Matteo Calandra, Directeur de Recherche (DR2)
Institut de Mineralogie et de Physique des Milieux Condenses de Paris
Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16       Fax: +33-1-44 27 37 85
http://www.impmc.jussieu.fr/~calandra