ab initio molecular dynamics simulation of phase transition

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maxim
Posts: 78
Joined: Wed May 19, 2010 1:17 pm
Location: Institute of Silicate Chemistry of Russian Academy of Sciences, Saint-Petersburg, Russia

ab initio molecular dynamics simulation of phase transition

Post by maxim » Wed Aug 24, 2016 10:27 am

Dear ABINIT users!

I wan to simulate phase transition at room temperature. During this phase transition one cation should occupy the position of vacancy. Which ensemble and/or ionmov should i use?

Best wishes, Maxim.
M.Yu. Arsent'ev
Institute of Silicate Chemistry of RAS
tikhonov_p-a@mail.ru
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