Hello all, I have looked through a lot of the forum and have yet to find anything that helps with this question. However, if I am wrong where should I look for the answer to this?
I am trying to run a scf simulation of a 2D graphene sheet of carbon atoms. Graphite is an hexagonal structure and uses ibrav=4, I have tried using this and setting celldm(3)=0, to indicate no height component, but that doesn't work. I have also tried indicating a free lattice (ibrav=0) and setting c=0, and setting the CELL_PARAMETERS card vectors to only having 2D components (ie the z-components are set to 0). However, that too has errors when I try running the pw.x code or loading the file in XCrySDen. (NOTE: I have been playing with QE-5.1 for only the past few weeks and am using XCrySDen to visualize the generated unit cells.) Particularly the error I get from XCrySDen in the terminal is: Num of Atoms =0, Num of Frames =0. I have also looked at the cell_dofree variable in the CELL card. but setting that to xy does not seem to work either, which I would suspect since I still have to define a height to the structure. Are any of these approaches a viable way of getting just a 2D structure of graphene and I might be missing something? Or should i be going about this in another way? Best, Cam -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140627/e44d21ec/attachment.html
