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.bru...@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_barb...@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.bru...@uni-leipzig.de > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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