UT theoretical chemistry code forum

Hi, Thank you so much for your response. As mentioned earlier, we are encountering many low barrier events (barrier lower than 0.1 eV) corresponding to impurity diffusion in Fe which are undesirable for our simulations. The desirable diffusion processes (interstitial diffusion across the lattice) ar...

Hi, I am simulating impurity diffusion in iron with EON. I am getting few low barrier events (barrier lower than 0.1 eV) during EON run (file no_max_rate is attached). Then, I have read about the max_rate implementation to avoid such low barrier events (file max_rate is attached). Still, I am counte...

Hello,
I am trying to build EON with MPI using make EONMPI =1 command. However I get the following error (image is attached). Can someone help in solving this error and building EON with mpi.
Regards,
Sanjay

Thank you so much for your reply. Now, it is working fine.
Regards,
Sanjay

Hello, I am running eon akmc simulations on the metallic system. Eon is predicting saddle points correctly but it is not making any akmc move. AKMC moves are being canceled and I get the following errors: "Discarded results" and "canceled workunit" (Error image is attached) Any h...

Thank you very much for your reply. For our simulations, a fixed stress will be fine.
Regards,
Sanjay

Hi, I am simulating the lattice deformation due to external stress. I would like to study the diffusion of any impurity in the lattice with AKMC in EON. I was wondering if I can apply external stress and run EON-akmc simultaneously. Any help will be appreciated. Regards, Sanjay Manda Ph.D. Student I...