Nay Lin wrote: > Dear all, > > I am using NEB to calculate the adatom diffusion barrier on metallic > surface. > > Do I need to relax the first and last image in separate calculations > before writing the input file for NEB calculation with intermediate > images? Yes, because the first and last images will be frozen during NEB optimization. > Or can be done automatically in single NEB file? What is the criteria > for convergence? It is "path_thr", see in PW input to know more about it. > (i.e. is it the third column of output file (image energy(eV) > *error(eV/A)* fronze) ? Yes, it is
Good luck Linh > > regards > Richard Lin > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
