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.