[QE-users] 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE

[Paolo Giannozzi]

Exactly so: a quick look at the error message shows that the z component of
the first two crystal vectors must be zero.

On Wed, Jul 10, 2019 at 8:30 AM Dr. Thomas Brumme <
thomas.brumme at uni-leipzig.de> wrote:

> Dear  Julien,
>
> Maybe it's because your cell vectors 1 and 2 are pointing
> slightly in the z direction? I don't know but I think this
> could be a problem. If it is just a rotation of the whole
> cell you could try rotating it back... Otherwise search the
> code for the message and look when it is triggered.
>
> Regards
>
> Thomas
>
> Zitat von Julien Barbaud <julien_barbaud at sjtu.edu.cn>:
>
> > Dear users,
> >
> >
> >
> > I am running into a new problem while trying to perform a calculation on
> a
> > 2D slab consisting of 4 unit cells in the z-direction with an additional
> > molecule on top of an under-coordinated surface atom.
> >
> > When I try to run the code (in serial mode just for checking), I get this
> > message:
> >
> > 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!
> >
> > 2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!
> >
> > (repeated twice as shown here)
> >
> >
> >
> > I tried to search, but could not find any documentation on this error.
> >
> >
> >
> > I thought that this might be due to a vacuum slab too small, but the
> > dimension should be ok according to previous calculations on similar
> > systems, and increasing the c lattice to very large values constant does
> not
> > solve the problem.
> >
> > I made sure that the slab+molecule were centered around 0 in the
> z-direction
> > as I have been told on this list that this was important for the 2D code
> not
> > to cutoff some real coulombian interactions. This did not solve the
> problem.
> > I also tried to wrap all atoms in the cell, but this did not change
> anything
> > (plus it necessarily meant that the system was not centered around 0
> > anymore).
> >
> >
> >
> > I do not understand this error message. What does "not in x-y plane" mean
> > for this 2D code? What confuses me is that I have been doing several very
> > similar calculations, and I never had this problem before. Any
> suggestion ?
> >
> >
> >
> > I will join my input file
> >
> >
> >
> > Thanks for reading,
> >
> > Julien
>
> --
> Dr. rer. nat. Thomas Brumme
> Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
> Leipzig University
> Phillipp-Rosenthal-Strasse 31
> 04103 Leipzig
>
> Tel:  +49 (0)341 97 36456
>
> email: thomas.brumme at uni-leipzig.de
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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