> To all respected siesta users: > > Considering > an article on a hexagonal lattice, written by authors who have worked > with siesta, I have encountered that they have used 6x6x2 supercell for > their "bulk" system !!!
Dear Catrina: if it is really supercell used in their calculation and not just superc: Internal auxiliary supercell message, then they should have had a good reason for doing it (usually, modeling a point defect, ...) and not just bulk? > I need to know how they have done it to > generate the appropriate supercell I'd guess, rather by hand or by using the SuperCell block (once, and then exporting the generated coordinates in the input file) > for better optimization for my > system as well. I wonder how can supercell help in "better optimization of your system"? > Please do guide me, it is very urgent for me. This is difficult for two reasons: you do not explain what you want to do, and refer to other peoples' work which you apparently want to imitate, without giving any details or reference. Best regards Andrei Postnikov
