[Pw_forum] neb.x with v5.0.2

[paolo paoli100]

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://lists.quantum-espresso.org/pipermail/users/attachments/20130607/8589c99f/attachment.html>