[Pw_forum] About neb and smd

[Katalin Gaal-Nagy]

Dear Yosuke,

first I wish a happy new year to everyone!

By chance, the paper you mentioned, is it this one?

"Finding transition states for crystalline solid-solid phase 
transformations"
by Caspersen, K.J.; Carter, E.A.
in
Proceedings of the National Academy of Sciences of the United States of 
America vol.102, no.19 : 6738-43 , 10 May 2005

Best wishes,
Katalin

> 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
>