UT theoretical chemistry code forum

Hi graeme, Thank you for the reply. I made some changes and got rid of the error with Table exceptions. Unfortunately, I have encounter something again while running EON-mpi with lammps potential. I am attaching the config file and error screenshot herewith. I have tried running EON on the same ...

Hi, I am trying to run EON-mpi on the workstation, and for that, I have installed all the libraries and also build EON accordingly. I have tried running EON on prd_mpi provided as an example with eon setup, which is working fine. However when I tried to run eon with my own script it shows some ...

Dear graeme, Thank you very much for the reply. As you mentioned, I have constrained only the interstitial atoms to move during AKMC bydisplace_type_list command. I suspect that the distortion in the lattice is due to the dynamics run only. However, the interstitial atoms which were moved during ...

Hello, I am running Eon-akmc simulations on a metallic system. We are trying to simulate interstitial diffusion in a perfect lattice (bcc). I am using the dynamics method for saddle searches and performing dynamics at an elevated temperature of around 1200 K. The Config file is attached here. During ...