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 <burhan.ah...@aus.ac.in> wrote: > Dear experts, I am doing an scf calculation taking lmbj potential. My > system is a slab of 6ql with a vacuum of 40 ang along c-axix. Whenever I > try to run the scf calculation including SOC, after 999 iteration the scf > is still not converged. I have analyzed the scf file, it shows the > fluctuating nature. At first the selected Rmt was 2.5 then I reduces it to > 2.34 and again convergence failed after 999 cycle. I have included -hdlo > and -lvns 8 switch in init_lapw as it shows heavy atom. I am attaching the > case.struct file. Hoping for any suggestion/solution. > > > > Regards > > Burhan Ahmed > > *Research Scholar, AUS * > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://firstname.lastname@example.org/index.html > -- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi
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