The only change between v.5.0.1 and 5.0.2 that might explain what you see is the following one: http://qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=% 2F&view=rev&revision=9356 In fact the paths for the two versions are not the same, although they are not very different:
< initial path length = 10.6709 bohr < initial inter-image distance = 0.9701 bohr --- > initial path length = 9.8891 bohr > initial inter-image distance = 0.8990 bohr Apparently this patch works in some cases but not all. While waiting for better ideas, you may remove the IF ( idx > 1 ) THEN ... END IF section in NEB/src/engine_to_path_pos.f90 and recompile. Thank you for reporting this problem. P. On Mon, 2013-06-03 at 23:14 +0200, paolo paoli100 wrote: > Yes, they are equivalent by a lattice translation but intermediate > images are not equivalent, because they are set between the first > image and a last image, different from the one I selected. I get > ?strange? structures of the intermediate images. I still have 2 CO > molecules, but one is in my supercell, and the other is splitted, the > C atom is in the supercell I built and the O atom is in the next one. > > I also tried to run the same input file with version 5.0.1 and QE > 5.0.1 kept all the atomic positions I listed in my input file. > > Thanks a lot, > > Luca Dietz > > Bachelor of Science in Chemical Engineering > > Politecnico di Milano, Italy > > > > 2013/6/1 Paolo Giannozzi <paolo.giannozzi at uniud.it> > On Sat, 2013-06-01 at 17:18 +0200, paolo paoli100 wrote: > > > I set atomic positions of the first and last image, but > after running > > the first iteration, the file.crd has showed atomic > positions > > different from the ones I choose. In the last image, a ?-? > appeared > > > before the ?x? coordinate of an oxygen. [...] > > How can I deal with this problem? > > > are you sure it is a problem? are the two positions, the > original > and the modified one, really different, i.e. not equivalent by > a > lattice translation? > > P. > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
