e 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
> Date: Th
gt; 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
> Date: Thursday, December 19, 2013, 1:03 AM
>
> Hi Dear All
>
> I have prepared
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
of Chemistry
On Thu, 12/19/13, david wrote:
Subject: [Pw_forum] error in relaxation Fe supercell
To: pw_forum at pwscf.org
Date: Thursday, December 19, 2013, 1:03 AM
Hi Dear All
I have prepared a 2*2*2 supercell, and tried to optimized
its
Hi Dear All
I have prepared a 2*2*2 supercell, and tried to optimized its coordinations
with relax command.
But I have gotten following error in pw.x output (I used 5.0.2 version,
parallel, mpich3.1.4, ifort 13, icc13, and icpc) :
==
Error in routine cdiaghg (176):
S
