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<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:l0 level1 lfo1">Neutral system<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Positively Charged System<br>
<br>
<o:p></o:p></li><li class="MsoListParagraph" style="margin-left:0in;mso-list:l0 level1 lfo1">Negatively charged system.
<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<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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<br>
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