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.
Yes sorry for that I have used MSR1a method for the relaxation. The force convergence is set to 1 Ry. On Mon, 24 Jul, 2023, 2:06 pm Peter Blaha, <peter.bl...@tuwien.ac.at> wrote: > I'm not sure how you get a non-stoichimetric cell with a multiplicative > number of unit cells, unless you said you want to repeat the atom at z=0. > Of course, without this extra layer, you may not have inversion and get > 2 different surface terminations in one calculation. This is the usual > problem of slabs. > Also symmetry will be reduced and "multiplicity" errors occur. But both, > nn and sgroup create new struct files where this has been corrected. > > If possible, I would also go to a smaller number of layers. > > > Am 24.07.2023 um 10:13 schrieb Burhan Ahmed: > > 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 <mailto:laurence.ma...@gmail.com> > > *Sent: *Saturday, July 22, 2023 6:30 PM > > *To: *A Mailing list for WIEN2k users > > <mailto:wien@zeus.theochem.tuwien.ac.at> > > *Subject: *Re: [Wien] calculation with lmbj potential > > > > 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 > > <mailto: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 <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html < > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > > > > > > -- > > > > Professor Laurence Marks (Laurie) > > Department of Materials Science and Engineering > > Northwestern University > > www.numis.northwestern.edu <http://www.numis.northwestern.edu> > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought", Albert Szent-Györgyi > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 > Email: peter.bl...@tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > ------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >
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