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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">Just some additional comments which I found out just now. <o:p>
</o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">After some google searches and reading the user guide, I think this is what should be done.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">During the initialisation of the system. <o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Step 1 : In the .in2c file, I should increase/decrease the NE (number of electron parameter).<br>
<br>
Step 2 : In the .inm file, in the opposite but eual amount I should decrease/increase the parameter of BG charge (I think BG here means background)<br>
<br>
Step 3: run scf and then Optics/ELNES (without changing any .in2c and .inm parameters)<br>
<br>
Could someone kindly confirm that I am understanding it correctly? It would be great if you can correct me if I am wrong.
<br>
<br>
Without being sure that what I am doing is correct, its hard to start the calculations.
<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>
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<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</span><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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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN">From:</span></b><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> Wien
<wien-bounces@zeus.theochem.tuwien.ac.at> <b>On Behalf Of </b>Pranjal Nandi<br>
<b>Sent:</b> Monday, June 3, 2024 6:55 PM<br>
<b>To:</b> </span><span style="font-family:"MS Gothic";mso-ligatures:none;mso-fareast-language:EN-IN">曹迎迎</span><span lang="EN-US" style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> via Wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> [Wien] How to do charged system calculation in WIEN2K.<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Dear Community,<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">Hello. <o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">Till date I have always done WIEN2K calculations on a neutral system.
<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">But now, I have a system of 5 Xe atoms. I would like to do the SCF calculations (followed by ELNESS and OPTICS) in three cases.
<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:l1 level1 lfo3">Neutral system<br>
<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l1 level1 lfo3">Positively Charged System<br>
<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l1 level1 lfo3">Negatively charged system.
<br>
<br>
<br>
<br>
<o:p></o:p></li></ol>
<p class="MsoNormal">I wanted to kindly know the steps that I must do for 2 and 3 during the initialisation such that the system is charged. After which I will run the SCF, ELNESS and OPTICS packages.
<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">Requesting your kind guidance.<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">Regards,<br>
Pranjal Nandi</span><o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN">_____________________________________________________</span><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><span style="font-size:12.0pt;mso-ligatures:none;mso-fareast-language:EN-IN"><br>
<br>
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<font color="#999999" size="1" face="Arial">Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final
o no teniu l’encàrrec de rebre’l, no esteu autoritzat a llegir-lo, retenir-lo, modificar-lo, distribuir-lo, copiar-lo ni a revelar-ne el contingut. Si l’heu rebut per error, informeu-ne el remitent i elimineu del sistema tant el missatge com els fitxers adjunts
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Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada
de recibirlo, no está autorizado a leerlo, retenerlo, modificarlo, distribuirlo o copiarlo, ni a revelar su contenido. Si lo ha recibido por error, informe de ello al remitente y elimine del sistema tanto el mensaje como los ficheros adjuntos que pueda contener.<br>
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