[Pw_forum] NEB for crystals

[Giuseppe Mattioli]

Dear Jiri
AFAIK, neb calculations in a variable-cell framework are not implemented in QE yet. People use to investigate the crossing of E vs V curves 
corresponding to different stable polymorphs (and also at different pressures), as estimates of such barriers, I suppose.
HTH
Giuseppe

On Monday 25 November 2013 15:15:47 Jiri Houska wrote:
> Dear colleagues,
> I would like to calculate energy barrier(s) using neb.x provided as a
> part of espresso-5.0.3. From the example01 it is perfectly clear how to
> automate the process for isolated molecules (where individual images are
> characterized by varied atomic positions but fixed cell dimensions). My
> question is whether it is possible to similarly automate the process for
> phase changes in solids (where individual images are characterized by
> varied cell dimensions).
> Thanks a lot,
> Jiri Houska, University of West Bohemia


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   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
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