ill formed system with huge pressure

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.

Regards

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.

Regards

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.

​it most likely means, that you didn't convert your CIF data correctly or
didn't apply the forcefield correctly and thus have an initial
configuration with high potential energy. or expressed differently: your
system doesn't "want" to be where you put it. or simply GI-GO.

axel.​