Thanks to all for your advice! Luca Dietz
Bachelor of Science in Chemical Engineering Politecnico di Milano, Italy 2013/6/5 Gabriele Sclauzero <gabriele.sclauzero at epfl.ch> > Dear Luca, > > thanks for reporting this problem. You still have two CO molecules in > the final image, but the problem is that the interpolation between the > initial and final images does not produce the path you wanted. The path > generator assumes that an atom will not move by more than half a lattice > vector between two consecutive images given on input (just two in your > case, the initial and final ones). > This is almost always the case, because one usually choses a supercell > which is big enough to avoid spurious interactions between periodic > replicas. In your case the cell is quite small and one oxygen moves by > 0.56*alat along the x direction. > I see three possible solutions that do not require modifications of the > code: > 1. Use a larger supercell (e.g. 3x3 Rh(111), instead of 2x2) > 2. Insert an intermediate image between the initial and final ones > 3. displace slightly the CO_2 to the right in the initial image > > HTH > > GS > > 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 > > > > ? Gabriele Sclauzero, EPFL SB ITP CSEA > * PH H2 462, Station 3, CH-1015 Lausanne* > > > > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130607/8589c99f/attachment.html
