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 <[email protected]>:
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: [email protected] _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
