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<p class="MsoNormal"><span style="font-size:10.0pt">Dear Community Member, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">I have an enquiry on the core hole electron method for using the optics task. I did the exercise (tutorials) on the MgO and it was easy to follow the steps there as the core state was very limited.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">However when I am doing the same for HfO, I am confused as to which electron should I remove from the core as there are multiple core states (for which N and Kappa, the OCCUP should be reduced by 1 and should
I do the same for all the atoms as the symmetry has been broken?). <o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">Requesting your kind guidance on the same.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">My .inc file looks like this (yes, I have splitted the atoms to break the symmetry intentionally and have chosen spin polarisation).
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,1 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,1 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,1 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">2,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">3,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4, 2,4 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">4,-3,6 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">1,-1,2 ( N,KAPPA,OCCUP)<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt">0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:10.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-IN" style="font-size:10.0pt;mso-ligatures:none;mso-fareast-language:EN-IN">Thank you.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-IN" style="font-size:10.0pt;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-IN" style="font-size:10.0pt;mso-ligatures:none;mso-fareast-language:EN-IN">Regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-IN" style="font-size:10.0pt;mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-IN" style="font-size:10.0pt;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:10.0pt"><o:p> </o:p></span></p>
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