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<p>You have to accept the struct file generated by sgroup.</p>
<p><br>
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<div class="moz-cite-prefix">Am 28.07.2023 um 23:40 schrieb Pranjal
Nandi:<br>
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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
style="font-size:10.0pt;font-family:"Times New
Roman",serif;color:black;mso-ligatures:none;mso-fareast-language:CA"
lang="CA">Department of Electronics and Biomedical
Engineering,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:10.0pt;font-family:"Times New
Roman",serif;color:black;mso-ligatures:none;mso-fareast-language:CA"
lang="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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