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[lammps-users] Fw: ill formed system with huge pressure
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[lammps-users] Fw: ill formed system with huge pressure

From: Meral Sharkas <eng_meral.sh10@...16...>
Date: Sun, 23 Jul 2017 18:51:34 +0000 (UTC)

On Sunday, July 23, 2017 4:57 PM, Meral Sharkas <eng_meral.sh10@...16...> wrote:

Dear Lammps users,

May I ask please what are the reasons of having a very high starting pressure of the system and continues to increase during equilibration in addition to the volume.

I used a CIF file and also developed the structure by myself and got the same results and as for the potential, I used the same as that in the literature.

I was equilibrating with NPT but after searching in the mailing list, I checked what happens at NVT and pressure was found to be extremely high at the start.

I found Steve describing such systems as "ill formed system with huge pressure", can you please clarify what does that mean and give me a hint to solve this issue.

I appreciate if you can help.