UT theoretical chemistry code forum

This may be a problem with the documentation; we do not have support for cell relaxation in EON. Dear Professor Graeme Henkelman, Thank you very much for for your reply, but I still have a question---------For a solid-solid phase transition, how can I use EON/TSASE to calculate the phase transition...

Dear Professor Graeme Henkelman, Thank you very much for for your reply, but I still have a question---------For a solid-solid phase transition, how can I use EON/TSASE to calculate the phase transition process ? Specifically, I tried to calculate the phase transition process from Mo A15 to BCC, lik...

According to the document(https://theory.cm.utexas.edu/eon/optimizer.html#optimizer) i set "opt_method = box" in config.ini, however i got "Unknown optMethod: box" in log file. And i find that there has no parameter "box" in Optimizer.cpp. So I'm wondering how to optimi...