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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 14 Jul 2017 07:40:16 -0400

On Fri, Jul 14, 2017 at 7:31 AM, Meral Sharkas <eng_meral.sh10@...16...> wrote:
> 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?

no. you cannot use the replicate command in the wrong way.

axel.

>
> 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
> <lammps-users@lists.sourceforge.net> 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.
>
> axel.
>
>
>>
>> Please find the attached cif,data and log files.
>>
>> Thanks in advance
>
>>
>>
>>
>>
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>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
>



-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.