ABINIT Discussion Forums

Thanks much for the reply. Perhaps this is asking a lot, but I need more details I think. If I have a slice of the tube along the z axis (I have a small set of coordiantes), yes I put extra space in the x and y, but how do I ensure that the slice of the tube is replicated in the z direction to repli...

Hello, something that has been driving me crazy... I cannot find anyone that discusses explicitly how the supercell is created in abinit (my apologies if I missed it somewhere). I am working on nanotubes, but my question is very general. Question: How does the supercell relate to the acell? I have r...

Getting back to my original confusion of acell. I have been trying to do an atomic optimization using optcell=0 and ionmov=2. When I supply the coordinates from TubeGen, there are 4 planes of atoms (2 ends and 2 in the middle). Since I have enlarged my acell in the x,y directions larger than my tube...

Thanks David, I definitely should have been more conscious of the fact that the (2,2) tube is metallic. I have now returned to trying to optimize (n,0) tubes (semiconducting), to get the simplest calculation running first (avoid having to change tsmear and occopt from defaults for now) . I saw on an...

Thanks for your reply Mamikon, I greatly appreciated your input. Does anyone know of a good pseudopotential for nanotubes? I have been using the LDA Troullier-Martins psp and have had trouble converging. I have tried also tried the Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (both from th...

Greetings, I am beginning to work with Abinit, and yes I have seen the other posts by those already doing calculations on nanotubes (but hopefully I did not miss a pertinent one, or one that explains explicitly acell). Suppose that I use the online TubeGen software to get the coordinates for a (2,2)...