[Pw_forum] About neb and smd

[Yosuke Kanai (ykanai@Princeton.EDU)]

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
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