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<p class="MsoNormal">Dear All, <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hope you are doing well. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="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.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="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"><o:p></o:p></span></p>
<p class="MsoNormal">> symmetry (23:31:36) SPACE GROUP DOES NOT CONTAIN INVERSION<o:p></o:p></p>
<p class="MsoNormal">0.001u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w<o:p></o:p></p>
<p class="MsoNormal">---------- ERROR ------------------<o:p></o:p></p>
<p class="MsoNormal">ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)<o:p></o:p></p>
<p class="MsoNormal">ERROR: is NOT = (number of spacegroup-operations)<o:p></o:p></p>
<p class="MsoNormal">ERROR: MULT: 3 ISYM: 1 NSYM 1<o:p></o:p></p>
<p class="MsoNormal">ERROR: Check your struct file with x sgroup<o:p></o:p></p>
<p class="MsoNormal">---------- ERROR ------------------<o:p></o:p></p>
<p class="MsoNormal">---------- ERROR ------------------<o:p></o:p></p>
<p class="MsoNormal">ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)<o:p></o:p></p>
<p class="MsoNormal">ERROR: is NOT = (number of spacegroup-operations)<o:p></o:p></p>
<p class="MsoNormal">ERROR: MULT: 3 ISYM: 1 NSYM 1<o:p></o:p></p>
<p class="MsoNormal">ERROR: Check your struct file with x sgroup<o:p></o:p></p>
<p class="MsoNormal">---------- ERROR ------------------<o:p></o:p></p>
<p class="MsoNormal">---------- ERROR ------------------<o:p></o:p></p>
<p class="MsoNormal">ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations)<o:p></o:p></p>
<p class="MsoNormal">ERROR: is NOT = (number of spacegroup-operations)<o:p></o:p></p>
<p class="MsoNormal">ERROR: MULT: 3 ISYM: 1 NSYM 1<o:p></o:p></p>
<p class="MsoNormal">ERROR: Check your struct file with x sgroup<o:p></o:p></p>
<p class="MsoNormal">---------- ERROR ------------------<o:p></o:p></p>
<p class="MsoNormal">-----> check in hfo.outputs the symmetry operations,<o:p></o:p></p>
<p class="MsoNormal"> the point symmetries and compare with results from sgroup<o:p></o:p></p>
<p class="MsoNormal"> if you find errors (often from rounding errors of positions), apply x patchsymm<o:p></o:p></p>
<p class="MsoNormal">-----> continue with lstart or edit the hfo.struct_st file (c/e/x)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Looking forward to your kind guidance. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you in advance. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">With warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN">_____________________________________________________<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal Nandi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt;font-family:"Times New Roman",serif;mso-ligatures:none;mso-fareast-language:EN-IN">PhD Student (AGAUR-FI Fellow),<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CA" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:none;mso-fareast-language:CA">Department of Electronics and Biomedical Engineering,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="CA" style="font-size:10.0pt;font-family:"Times New Roman",serif;color:black;mso-ligatures:none;mso-fareast-language:CA">University of Barcelona, Spain<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN">_____________________________________________________<o:p></o:p></span></p>
<p class="MsoNormal"><o:p> </o:p></p>
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