Thank you very much, Katalin and Yoseke! Huiqun Zhou
Katalin Gaal-Nagy <katalin.gaal-nagy at physik.uni-regensburg.de> ??????? .. > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
