<HTML><BODY><br>To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion if it does not exist in the structure I do the following: <br>AFTER initso_lapw I copy original structure with the proper symmetry to the one which is used in k generation<br>$ cp *.struct *.ksym<br>After this, rerun the k generation by<br>$ x kgen -so<br>and then proceed as usual.<br><br>Sincerely.<br>Mikhail.<br><br><br><blockquote style="border-left:1px solid #0857A6; margin:10px; padding:0 0 0 10px;"><br>
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<div id="style_14805111070000000637_BODY"><div>Hello wienusers,<br></div><div><br></div><div><br></div><div>I wanted to do a scf calculation (<b>WITH spin-orbit interaction</b>) in a <b>spin polarize</b>d system <b>WITHOUT inversion symmetry</b> (space group P213).<br></div><div>But I have a problem with the symmetry options:<br></div><div><br></div><div>According to the manual<br></div><div><i><<Depending on the presence of inversion symmetry it will keep (inversion is present) or remove the B-type operations.>> (in the beginning of chapter 9)</i><br></div><div>there shouldn't be B-type operations, but in the <b>*.ksym</b> / *.klist /<b>*struct_so</b> file I have a too high symmetry and the B-type symmetry operations are still there.<br></div><div><br></div><div>I also don't understand what is meant with this steatment:<br></div><div><div><br></div></div><div><i><<If you don’t have inversion symmetry in the original structure, you must not “add inversion”in KGEN.>> (chapter 4.5.5)</i><br></div><div><br></div><div><u>How can I kill the B-type symmetry operations? Is it possible to do that via the w2web environment or do I have to edit some ksym or struct files manually?</u><br></div><div><br></div><div><br></div><div>Best regards<br></div><div>Arthur Niedermayr<br></div></div>
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