[Pw_forum] NEB for crystals

[Jiri Houska]

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

-- 
doc. Ing. Jiri Houska, Ph.D.
Department of Physics
Faculty of Applied Sciences
University of West Bohemia
Univerzitni 22
30614 Plzen
Czech Republic