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I calculated IrO2 as an example with WIEN2k 19.1 <br>
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"run -so"<br>
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and when I calculated the bands using the WIEN2k interface I do not see the comand
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"x lapwso -p"</div>
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in the "bandstructure" section, so the bands look wierd.<br>
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If I calculate the bands in the interface and after <br>
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"x lapw2 -qtl -band -so"</div>
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I run<br>
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"x lapwso -p"</div>
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then the bands look "normal"</div>
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maybe I should run <br>
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"x lapwso -p"</div>
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before "lapw2".</div>
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My comment is that <br>
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"x lapwso -p"</div>
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should be includded in the "bandstructure" page of the interface.<br>
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Pablo<br>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" color="#000000" face="Calibri, sans-serif"><b>De:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha@theochem.tuwien.ac.at><br>
<b>Enviado:</b> s¨¢bado, 5 de junio de 2021 05:06 a. m.<br>
<b>Para:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Asunto:</b> Re: [Wien] Problem for the bandstructure with PBE+SOC</font>
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<div>I have calculated the bandstructure of RbSnI3 (Pnma space group) with PBE successfully from wien2k 19.1. I have followed steps below to calculate the bandstructure with PBE+SOC (in a seperate directory):
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<div>1) Initialization has been done in batch mode (with init_lapw)</div>
<div>2) run_lapw -p <br>
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<div>3) save_lapw case_nrel</div>
<div>4) init_so_lapw (Non polarised, RLO is not added)</div>
<div>5) run_lapw -p -so<br>
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<div>6) generated the file case.klist_band (from xcrysden and the direction is ¦£XSY¦£ZURTZ).</div>
<div>7) x lapw1 -band -p</div>
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<p>Obviously, after lapw1 a step with lapwso is necessary:</p>
<p>x lapwso -p<br>
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<div>8) x lapw2 -band -qtl -p -so</div>
<div>9) Fermi energy is set in case.insp (from case.scf2)</div>
<div>10) x spaghetti -p -so</div>
<div>The steps from 2 to 10 are done from terminal and all steps are run without error but the bandstructure looks weird. I am unable to find whats going wrong.</div>
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<div>With regards</div>
<div>Anupriya Nyayban</div>
<div>Ph.D. Scholar</div>
<div>Department of Physics</div>
<div>NIT Silchar<br>
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<pre class="x_moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="x_moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="x_moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="x_moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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