[Pw_forum] study the phase transition with vc-md or vc-cp

Dear Lily, the answer, as it often is, is "it depends". Different crystal structures are usually separated by an enthalpy barrier, whose crossing is a "rare event" if its height is sufficiently high. In order to observe the transition in an actual MD run, you have to either overheat or

[Pw_forum] study the phase transition with vc-md or vc-cp

Hi all, Is it possible to observe the??spontaneous?phase transitions by the vc-md (PW.X) or vc-cp (CP.X) simulations staring from the initial structure input? If possible, what should we do? Any discussion is ?helpful? Regards & Thank you Lily -- next part -- An HTML