[Wien] calculation with lmbj potential

[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 <burhan.ahmed at 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 *
>
>
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-- 
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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