Hi Huiqun Zhou In regular implementation of these methods as in the present version of the code, it does not make sense to study the pressure-induced transition. There was, however, an interesting and possibly useful paper about extending the NEB to the case of phase transtions (I believe) by Emily Carter in PNAS. I cannot remember the exact reference (Sorry, I am out of town and cannot check it for you) but very recent. Yosuke
> > Could anyone give me a pointer whether it's theoretically > reasonable to investigate solid state > transition induced by pressure using NEB or string method? > > Any references are appreciated. > > Happy New Year! > > Huiqun Zhou -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20060103/7fc63922/attachment.htm
