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Re: [lammps-users] Replication command
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Re: [lammps-users] Replication command

From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Fri, 14 Jul 2017 11:31:30 +0000 (UTC)

Thank you Axel for your reply, so does that mean I used replicate command in a wrong way as I get answers with another data files?

Sent from Yahoo Mail on Android

On Fri, Jul 14, 2017 at 2:03 PM, Axel Kohlmeyer
<akohlmey@...24...> wrote:
On Fri, Jul 14, 2017 at 6:47 AM, Meral Sharkas via lammps-users
<> wrote:
> Dear Lammps users,
> Please I have a question.
> I used a CIF file for generating a unit cell by VESTA and then used
> "replicate" command to create my supercell, however when I ran my system for
> I always get (-nan ) as an output for all my parameters and when I
> replicated the unit cell by packmol I started to get results.
> Is there any reason for that?

LAMMPS strictly follows the GI-GO principle (garbage in, garbage out).
so your input must be wrong, when you get NaNs. it is not a LAMMPS
problem, but how you generate that input.


> Please find the attached cif,data and log files.
> Thanks in advance

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Dr. Axel Kohlmeyer  akohlmey@...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.