Thanks, Nucu. That might be the reason. I suppose that, if I want to have
fixed cartesian coordinates, I'd have to dig into the code. i wonder if the
developers could give me a hint of where to change the code. It would, in
principle, be a simple matter: change the coordinates so that the
Dear Marcos
Please, see this link, it is explanatory for vc-relax :
http://qe-forge.org/pipermail/pw_forum/2014-March/103393.html
Best regards,
Nucu
On Fri, June 6, 2014 7:21 am, Marcos Ver??ssimo Alves wrote:
> Thanks, Arles, but I opened the relaxation on xcrysden and on the first
> step the
Dear Marcos
I remember a similar issue posted on this forum maybe a few months ago,
and the answer was that the code makes a difference between fixing the
atomic positions with reference to the Cartesian system but still they are
free to change in the crystal axes system.
HTH,
Nucu
On Fri,
Thanks, Arles, but I opened the relaxation on xcrysden and on the first
step the cell was hexagonal.
Best,
Marcos
On Thursday, June 5, 2014, Arles V. Gil Rebaza wrote:
> Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that there
> are some mistakes... you are using a square 2D
Dear Marcos, please review your CELL_PARAMETERS tag..!! I thing that there
are some mistakes... you are using a square 2D lattice and not a hexagonal
one.
Best
PhD. Arles V. Gil Rebaza
Instituto de F?sica La Plata
La Plata - Argentina
2014-06-05 21:40 GMT-03:00 Marcos Ver?ssimo Alves <
Hi all,
I am trying to perform a cell optimization for graphene in which I would
like to fix the atomic positions so as to have arbitrary bond lengths, and
see what happens to the in-plane cell vectors. Thus I would like to keep
the atomic positions fixed and let the in-plane cell vectors change.
