Search found 3 matches

by WHU_hyx
Tue Sep 27, 2022 10:59 am
Forum: eOn
Topic: How to optimizes the atom positions and box at the same time
Replies: 4
Views: 45000

Re: How to optimizes the atom positions and box at the same time


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 ...
by WHU_hyx
Tue Sep 27, 2022 8:40 am
Forum: eOn
Topic: How to optimizes the atom positions and box at the same time
Replies: 4
Views: 45000

Re: How to optimizes the atom positions and box at the same time

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 ...
by WHU_hyx
Wed Sep 21, 2022 8:58 am
Forum: eOn
Topic: How to optimizes the atom positions and box at the same time
Replies: 4
Views: 45000

How to optimizes the atom positions and box at the same time

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 optimizes the atom positions and ...