That is very true. I made the slab using the tutorial available in the wien2k user manual by executing x-supercell program. What I found is that the 6ql supercell consist of an extra Te atom. But whenever I try to remove this atom I got multiplicity error. Sir, what is best possible way of making slab with vacuum or surfaces?? Thanks Regards Burhan Ahmed Research Scholar, AUS From: Laurence Marks Others will probably give you suggestions about converging mBJ. Some deeper comments. The most common reason that calculations behave badly is user error. Sometimes this is doing the initialization wrong, often it is creating an inappropriate model. Just because one can use x supercell or related codes to create atomic positions does not make them sensible. Your slab has a composition Bi12 Te19, i.e. it is Te rich. You therefore have a reduced, n-type semiconductor with a small gap (about 0.1eV) which will behave badly. If you look at your BVS you will see that atom Te7 is severely underco-ordinated (unstable). I doubt that your slab will ever converge to anything which should be published. Surfaces are not simple, it is unfortunately too easy to set something up and get it wrong. (There are many papers in the literature of dubious merit.) On Fri, Jul 21, 2023 at 10:47 PM Burhan Ahmed <[email protected]> wrote:
-- Professor Laurence Marks (Laurie) |
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