18: 6:35 19Dec2013
=--=
JOB DONE.
=--=
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A visual tool which can work well with pw input/PBC might be more
useful than raw code in this case.
I suggest xcrysden, of course...
HTH
Giuseppe
Giuseppe Mattioli
ISM-CNR
Italy
Quoting david Foster :
> Hi all
>
> One more question: In which subroutine/module overlap of atoms are checked?
On Thu, Dec 19, 2013 at 8:06 PM, david Foster
wrote:
> Hi all
>
> One more question: In which subroutine/module overlap of atoms are checked?
find ./ -name \*.f90 -print | xargs grep overlap | grep atoms
>
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
>
>
bad
Hyderbad
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Forwarded Message
From: Herman van Midden
To: mailman-owner at democritos.it
Subject: Calculating modulated structures wit PWscf
Date: Thu, 19 Dec 2013 15:09:16 +0100
Hi
I am rather new in the field of PWscf calculations and I am hoping
someone can
Dear Giuseppe
Very thanks
Regards
David Foster
Ph.D. Student of Chemistry
Dear Axel
Very Thanks.
Regards
David Foster
Ph.D. Student of Chemistry
Hi all
One more question: In which subroutine/module overlap of atoms are checked?
Regards
David Foster
Ph.D. Student of Chemistry
On Thu, 12/19/13, david wrote:
Subject: [Pw_forum] error in relaxation Fe supercell
To: pw_forum at pwscf.org
On Thu, 2013-12-19 at 01:27 -0800, david Foster wrote:
> Sorry. I have corrected my input
not yet:
> Error in routine check_atoms (1):
> atoms # 1 and # 15 overlap!
P.
--
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
/pw_forum
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