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
