<div dir="auto">The 6ql slab is created with 1x1x2 supercell with vacuum in Z direction and accepting repeat atoms at z=0 (using x supercell program). At first the x supercell convert rhombohedral cell into hexagonal and then from hexagonal cell I have created the 1x1x2 supercell and then I took the structure suggested by sgroup.<div dir="auto"><br></div><div dir="auto">Yes sorry for that I have used MSR1a method for the relaxation.</div><div dir="auto"><br></div><div dir="auto">The force convergence is set to 1 Ry. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 24 Jul, 2023, 2:06 pm Peter Blaha, <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I'm not sure how you get a non-stoichimetric cell with a multiplicative <br>
number of unit cells, unless you said you want to repeat the atom at z=0.<br>
Of course, without this extra layer, you may not have inversion and get <br>
2 different surface terminations in one calculation. This is the usual <br>
problem of slabs.<br>
Also symmetry will be reduced and "multiplicity" errors occur. But both, <br>
nn and sgroup create new struct files where this has been corrected.<br>
<br>
If possible, I would also go to a smaller number of layers.<br>
<br>
<br>
Am 24.07.2023 um 10:13 schrieb Burhan Ahmed:<br>
> That is very true. I made the slab using the tutorial available in the <br>
> wien2k user manual by executing x-supercell program. What I found is <br>
> that the 6ql supercell consist of an extra Te atom. But whenever I try <br>
> to remove this atom I got multiplicity error. Sir, what is best possible <br>
> way of making slab with vacuum or surfaces??<br>
> <br>
> Thanks<br>
> <br>
> Regards<br>
> <br>
> Burhan Ahmed<br>
> <br>
> *Research Scholar, AUS *<br>
> <br>
> *From: *Laurence Marks <mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</a>><br>
> *Sent: *Saturday, July 22, 2023 6:30 PM<br>
> *To: *A Mailing list for WIEN2k users <br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien@zeus.theochem.tuwien.ac.at</a>><br>
> *Subject: *Re: [Wien] calculation with lmbj potential<br>
> <br>
> Others will probably give you suggestions about converging mBJ. Some <br>
> deeper comments.<br>
> <br>
> The most common reason that calculations behave badly is user error. <br>
> Sometimes this is doing the initialization wrong, often it is creating <br>
> an inappropriate model. Just because one can use x supercell or related <br>
> codes to create atomic positions does /not/ make them sensible.<br>
> <br>
> Your slab has a composition Bi12 Te19, i.e. it is Te rich. You therefore <br>
> have a reduced, n-type semiconductor with a small gap (about 0.1eV) <br>
> which will behave badly. If you look at your BVS you will see that atom <br>
> Te7 is severely underco-ordinated (unstable).<br>
> <br>
> I doubt that your slab will ever converge to anything which should be <br>
> published. Surfaces are not simple, it is unfortunately too easy to set <br>
> something up and get it wrong. (There are many papers in the literature <br>
> of dubious merit.)<br>
> <br>
> On Fri, Jul 21, 2023 at 10:47 PM Burhan Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in" target="_blank" rel="noreferrer">burhan.ahmed@aus.ac.in</a> <br>
> <mailto:<a href="mailto:burhan.ahmed@aus.ac.in" target="_blank" rel="noreferrer">burhan.ahmed@aus.ac.in</a>>> wrote:<br>
> <br>
> Dear experts, I am doing an scf calculation taking lmbj potential.<br>
> My system is a slab of 6ql with a vacuum of 40 ang along c-axix.<br>
> Whenever I try to run the scf calculation including SOC, after 999<br>
> iteration the scf is still not converged. I have analyzed the scf<br>
> file, it shows the fluctuating nature. At first the selected Rmt was<br>
> 2.5 then I reduces it to 2.34 and again convergence failed after 999<br>
> cycle. I have included -hdlo and -lvns 8 switch in init_lapw as it<br>
> shows heavy atom. I am attaching the case.struct file. Hoping for<br>
> any suggestion/solution.<br>
> <br>
> Regards<br>
> <br>
> Burhan Ahmed<br>
> <br>
> *Research Scholar, AUS *<br>
> <br>
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> Department of Materials Science and Engineering<br>
> Northwestern University<br>
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