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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">Hello. <br>
<br>
Wien2k version 23.2.<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I am unable to understand what is meant by WSHIFT: edge offset as mentioned in the guidebook against the file case.inb (pg 177)<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">The reason why I am asking is that I would like to compare 4-5 structure’s case.broadspec file (the structures are similar, just with different charged states). If I understand correctly, for a proper comparison, I should use the same broadening
for the elnes file. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">But I have observed that for each case, the system automatically generates a case.inb file with only the WSHIFT varying in each and I wonder
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<ol style="margin-top:0in" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">how this parameter affects the broadening (and if I should keep it constant for all my 4-5 cases)<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">How does the programme by default assigns a value
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">How do I understand what parameter to set considering that it keeps changing for each case<o:p></o:p></li></ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I couldn’t find any further description about it in the guidebook. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">A guidance regarding the same would be very helpful. <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>
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