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[lammps-users] Replication command
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[lammps-users] Replication command

From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Fri, 14 Jul 2017 10:47:33 +0000 (UTC)

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?

Please find the attached cif,data and log files.

Thanks in advance

Attachment: crystal.cif
Description: invalid/cif

Attachment: data.crystal
Description: Binary data

Attachment: log.lammps
Description: Binary data