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--- On Fri, 14/10/11, Paolo Giannozzi wrote:
From: Paolo Giannozzi <giann...@democritos.it>
Subject: Re: [Pw_forum] problem in xspectra calculations
To: "PWSCF Forum"
Date: Friday, 14
October, 2011, 12:24 PM
On Thu, 2011-10-13 at 12:49 +0530,
Niharika Joshi wro
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
On Fri, 14/10/11, Paolo Giannozzi wrote:
>
> From: Paolo Giannozzi
> Subject: Re: [Pw_forum] problem in xspectra calculations
> To: "PWSCF Forum"
> Date: Friday, 14 October, 2011, 12:24 PM
>
> On Thu, 2011-10-13 at 12:49 +0530, Nihari
On Thu, 2011-10-13 at 12:49 +0530, Niharika Joshi wrote:
> Replacing the 'if' statement didn't work.
are sure? really?
--
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
: Matteo Calandra <matteo.calan...@impmc.jussieu.fr>
Subject: [Pw_forum] problem in xspectra calculations
To: pw_forum at pwscf.org
Date: Tuesday, 11 October, 2011, 12:25 PM
> Message: 4
> Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST)
> From: Niharika Joshi
> Subject: Re: [Pw_forum] p
Giannozzi wrote:
From: Paolo Giannozzi
Subject: Re: [Pw_forum] problem in xspectra calculations
To: "PWSCF Forum"
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
> Message: 4
> Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST)
> From: Niharika Joshi
> Subject: Re: [Pw_forum] problem in xspectra calculations
> To: PWSCF Forum
> Message-ID:
> <1318325493.18035.YahooMailClassic at web95715.mail.in.yahoo.com>
> Content-Type: t
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,
Hello,
I am trying the test xspectra calculation for diamond. The scf and fermi energy
calculations run fine, but the xanes calculation remains incomplete. In its
output file, at the end it says 'Could not find the element? C in the table of
K edge energies!'
I'm using quantum espresso v4.3.2
