[Pw_forum] neb.x with v5.0.2

[paolo paoli100]

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
>
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