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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link="#0563C1" vlink="#954F72"><div class=WordSection1><p class=MsoNormal><span lang=FR>Dear users,<o:p></o:p></span></p><p class=MsoNormal><span lang=FR><o:p> </o:p></span></p><p class=MsoNormal>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.<o:p></o:p></p><p class=MsoNormal>When I try to run the code (in serial mode just for checking), I get this message: <o:p></o:p></p><p class=MsoNormal>2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!<o:p></o:p></p><p class=MsoNormal>2D CODE WILL NOT WORK, 2D MATERIAL NOT IN X-Y PLANE!!<o:p></o:p></p><p class=MsoNormal>(repeated twice as shown here)<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I tried to search, but could not find any documentation on this error.<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>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.<o:p></o:p></p><p class=MsoNormal>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). <o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>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 ?<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I will join my input file<o:p></o:p></p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks for reading,<o:p></o:p></p><p class=MsoNormal>Julien<o:p></o:p></p></div></body></html>