Search found 3 matches
- 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 ...
- 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 ...
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 ...
- 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 ...
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 ...