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--></style></head><body lang=EN-US link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>I check the possible ways of converging my system. </p><ol style='margin-top:0in' start=1 type=1><li class=MsoListParagraph style='margin-left:0in;mso-list:l1 level1 lfo1'>The system converges with PBE+SO</li><li class=MsoListParagraph style='margin-left:0in;mso-list:l1 level1 lfo1'>The system converges with TB-mBJ+SO </li></ol><p class=MsoNormal>But </p><ol style='margin-top:0in' start=1 type=1><li class=MsoListParagraph style='margin-left:0in;mso-list:l0 level1 lfo2'>The system doesn’t converges lmBJ+SO</li><li class=MsoListParagraph style='margin-left:0in;mso-list:l0 level1 lfo2'>The system doesn’t converges with PBE+nlvdw</li></ol><p class=MsoNormal>It seems whenever I try to incorporate the van der waals interactions, the system becomes unstable. </p><p class=MsoNormal>Karnel Type I choose is 1 and the rest default parameters are used. </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I am still searching for the possible solution. Hoping for suggestions from the experts. </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Regards<o:p></o:p></p><p class=MsoNormal>Burhan Ahmed<o:p></o:p></p><p class=MsoNormal><b>Research Scholar, AUS <o:p></o:p></b></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal style='border:none;padding:0in'><b>From: </b><a href="mailto:laurence.marks@gmail.com">Laurence Marks</a><br><b>Sent: </b>Monday, July 24, 2023 3:44 PM<br><b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at">A Mailing list for WIEN2k users</a><br><b>Subject: </b>Re: [Wien] calculation with lmbj potential</p></div><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal style='margin-bottom:12.0pt'>You should look at the BVS, i.e. "grep Bond *tnn" and compare it to what you have for bulk. You will see that you surface has bad values, so will be unstable. You need to do a lot more thinking and analysis (weeks) to find a chemically reasonable surface.</p><div><p class=MsoNormal>---<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Mon, Jul 24, 2023, 05:28 Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:</p></div></div><p class=MsoNormal style='margin-left:4.8pt'>Yes, R cells are first converted into H (making it already 3 times <br>larger than the primitive R cell).<br><br>The "accepting repeat atoms at z=0" makes the non-stoichiometry. It <br>leads to 2 identical surfaces and inversion symmetry (cheaper calc), but <br>non-stoiciometry.<br>It is not always clear what the best model for a surface is. Yours is Te <br>terminated, but maybe another termination is more favorable (Bi, or <br>maybe another Te-layer ?)<br><br>Am 24.07.2023 um 10:51 schrieb Burhan Ahmed:<br>> The 6ql slab is created with 1x1x2 supercell with vacuum in Z direction <br>> and accepting repeat atoms at z=0 (using x supercell program). At first <br>> the x supercell convert rhombohedral cell into hexagonal and then from <br>> hexagonal cell I have created the 1x1x2 supercell and then I took the <br>> structure suggested by sgroup.<br>> <br>> Yes sorry for that I have used MSR1a method for the relaxation.<br>> <br>> The force convergence is set to 1 Ry.<br>> <br>> On Mon, 24 Jul, 2023, 2:06 pm Peter Blaha, <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> <br>> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>>> wrote:<br>> <br>> 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<br>> 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<br>> 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<br>> 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<br>> I try<br>> > to remove this atom I got multiplicity error. Sir, what is best<br>> 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">laurence.marks@gmail.com</a><br>> <mailto:<a href="mailto:laurence.marks@gmail.com">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">wien@zeus.theochem.tuwien.ac.at</a><br>> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at">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<br>> creating<br>> > an inappropriate model. Just because one can use x supercell or<br>> 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<br>> 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<br>> that atom<br>> > Te7 is severely underco-ordinated (unstable).<br>> ><br>> > I doubt that your slab will ever converge to anything which<br>> should be<br>> > published. Surfaces are not simple, it is unfortunately too easy<br>> to set<br>> > something up and get it wrong. (There are many papers in the<br>> literature<br>> > of dubious merit.)<br>> ><br>> > On Fri, Jul 21, 2023 at 10:47 PM Burhan Ahmed<br>> <<a href="mailto:burhan.ahmed@aus.ac.in">burhan.ahmed@aus.ac.in</a> <mailto:<a href="mailto:burhan.ahmed@aus.ac.in">burhan.ahmed@aus.ac.in</a>><br>> > <mailto:<a href="mailto:burhan.ahmed@aus.ac.in">burhan.ahmed@aus.ac.in</a> <mailto:<a href="mailto:burhan.ahmed@aus.ac.in">burhan.ahmed@aus.ac.in</a>>>><br>> wrote:<br>> ><br>> > Dear experts, I am doing an scf calculation taking lmbj<br>> 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,<br>> 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<br>> Rmt was<br>> > 2.5 then I reduces it to 2.34 and again convergence failed<br>> after 999<br>> > cycle. I have included -hdlo and -lvns 8 switch in init_lapw<br>> 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>> > _______________________________________________<br>> > Wien mailing list<br>> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>>><br>> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>> > <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>>><br>> > SEARCH the MAILING-LIST at:<br>> ><br>> <a href="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</a> <<a href="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</a>> <<a href="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</a> <<a href="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</a>>><br>> ><br>> ><br>> > --<br>> ><br>> > Professor Laurence Marks (Laurie)<br>> > Department of Materials Science and Engineering<br>> > Northwestern University<br>> > <a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a>><br>> <<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a>>><br>> > "Research is to see what everybody else has seen, and to think what<br>> > nobody else has thought", Albert Szent-Györgyi<br>> ><br>> ><br>> > _______________________________________________<br>> > Wien mailing list<br>> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>> > SEARCH the MAILING-LIST at:<br>> <a href="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</a> <<a href="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</a>><br>> <br>> -- <br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-165300<br>> Email: <a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> <mailto:<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> <br>> WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a> <<a href="http://www.wien2k.at">http://www.wien2k.at</a>><br>> WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> <<a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a>><br>> -------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> <<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>><br>> SEARCH the MAILING-LIST at:<br>> <a href="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</a> <<a href="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</a>><br>> <br>> <br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>> SEARCH the MAILING-LIST at: <a href="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</a><br><br>-- <br>--------------------------------------------------------------------------<br>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>Phone: +43-1-58801-165300<br>Email: <a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at">http://www.wien2k.at</a><br>WWW: <a href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a><br>-------------------------------------------------------------------------<br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>SEARCH the MAILING-LIST at: <a href="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</a></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>