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 ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> ResearcherID: F-6308-2012
