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<div style="" dir="auto">Thanks Peter,</div>
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<div style="" dir="auto">I would have accepted the structure by sgroup but it changes the structure completely. It is vastly different from the original structure (the one created by sgroup). <span></span></div>
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<div style="" dir="auto">Kindly suggest what could be done. </div>
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<div style="" dir="auto">With warm regards,<span></span></div>
<div style="" dir="auto">Pranjal</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <peter.blaha@tuwien.ac.at><br>
<b>Sent:</b> Saturday, July 29, 2023 8:23:07 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.</font>
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<p>You have to accept the struct file generated by sgroup.</p>
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<div class="x_moz-cite-prefix">Am 28.07.2023 um 23:40 schrieb Pranjal Nandi:<br>
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<p class="x_MsoNormal">Dear All, </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Hope you are doing well. </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">I have been repeatedly trying to initialise the attached struct file. However, irrespective of whatever I am trying (even applying x patchsymm), at the end I am getting this error as shown below.
</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">It would be very helpful if anybody could kindly guide me on the proper steps to initialise such struct files so that the final structure remains close to the original (<span lang="EN-US">My WIEN2k version is 21.1</span>). <br>
<br>
next is symmetry<span lang="EN-US"></span></p>
<p class="x_MsoNormal">> symmetry (23:31:36) SPACE GROUP DOES NOT CONTAIN INVERSION</p>
<p class="x_MsoNormal">0.001u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)</p>
<p class="x_MsoNormal">ERROR: is NOT = (number of spacegroup-operations)</p>
<p class="x_MsoNormal">ERROR: MULT: 3 ISYM: 1 NSYM 1</p>
<p class="x_MsoNormal">ERROR: Check your struct file with x sgroup</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)</p>
<p class="x_MsoNormal">ERROR: is NOT = (number of spacegroup-operations)</p>
<p class="x_MsoNormal">ERROR: MULT: 3 ISYM: 1 NSYM 1</p>
<p class="x_MsoNormal">ERROR: Check your struct file with x sgroup</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations)</p>
<p class="x_MsoNormal">ERROR: is NOT = (number of spacegroup-operations)</p>
<p class="x_MsoNormal">ERROR: MULT: 3 ISYM: 1 NSYM 1</p>
<p class="x_MsoNormal">ERROR: Check your struct file with x sgroup</p>
<p class="x_MsoNormal">---------- ERROR ------------------</p>
<p class="x_MsoNormal">-----> check in hfo.outputs the symmetry operations,</p>
<p class="x_MsoNormal"> the point symmetries and compare with results from sgroup</p>
<p class="x_MsoNormal"> if you find errors (often from rounding errors of positions), apply x patchsymm</p>
<p class="x_MsoNormal">-----> continue with lstart or edit the hfo.struct_st file (c/e/x)</p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Looking forward to your kind guidance. </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal">Thank you in advance. </p>
<p class="x_MsoNormal"> </p>
<p class="x_MsoNormal"><span style="">With warm regards,</span></p>
<p class="x_MsoNormal"><span style="">Pranjal</span></p>
<p class="x_MsoNormal"><span style=""> </span></p>
<p class="x_MsoNormal"><span style="">_____________________________________________________</span></p>
<p class="x_MsoNormal"><span style=""> </span></p>
<p class="x_MsoNormal"><span style="">Pranjal Nandi</span></p>
<p class="x_MsoNormal"><span style="">PhD Student (AGAUR-FI Fellow),</span></p>
<p class="x_MsoNormal"><span lang="CA" style="">Department of Electronics and Biomedical Engineering,</span></p>
<p class="x_MsoNormal"><span lang="CA" style="">University of Barcelona, Spain</span></p>
<p class="x_MsoNormal"><span style=""> </span></p>
<p class="x_MsoNormal"><span style="">_____________________________________________________</span></p>
<p class="x_MsoNormal"> </p>
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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
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