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.