Dear Community Member, 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.
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?). Requesting your kind guidance on the same. My .inc file looks like this (yes, I have splitted the atoms to break the symmetry intentionally and have chosen spin polarisation). 14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,1 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 1,2 ( N,KAPPA,OCCUP) 3,-2,4 ( N,KAPPA,OCCUP) 3, 2,4 ( N,KAPPA,OCCUP) 3,-3,6 ( N,KAPPA,OCCUP) 4,-1,2 ( N,KAPPA,OCCUP) 4, 1,2 ( N,KAPPA,OCCUP) 4,-2,4 ( N,KAPPA,OCCUP) 4, 2,4 ( N,KAPPA,OCCUP) 4,-3,6 ( N,KAPPA,OCCUP) 14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,1 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 1,2 ( N,KAPPA,OCCUP) 3,-2,4 ( N,KAPPA,OCCUP) 3, 2,4 ( N,KAPPA,OCCUP) 3,-3,6 ( N,KAPPA,OCCUP) 4,-1,2 ( N,KAPPA,OCCUP) 4, 1,2 ( N,KAPPA,OCCUP) 4,-2,4 ( N,KAPPA,OCCUP) 4, 2,4 ( N,KAPPA,OCCUP) 4,-3,6 ( N,KAPPA,OCCUP) 14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,1 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 1,2 ( N,KAPPA,OCCUP) 3,-2,4 ( N,KAPPA,OCCUP) 3, 2,4 ( N,KAPPA,OCCUP) 3,-3,6 ( N,KAPPA,OCCUP) 4,-1,2 ( N,KAPPA,OCCUP) 4, 1,2 ( N,KAPPA,OCCUP) 4,-2,4 ( N,KAPPA,OCCUP) 4, 2,4 ( N,KAPPA,OCCUP) 4,-3,6 ( N,KAPPA,OCCUP) 14 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 1,2 ( N,KAPPA,OCCUP) 3,-2,4 ( N,KAPPA,OCCUP) 3, 2,4 ( N,KAPPA,OCCUP) 3,-3,6 ( N,KAPPA,OCCUP) 4,-1,2 ( N,KAPPA,OCCUP) 4, 1,2 ( N,KAPPA,OCCUP) 4,-2,4 ( N,KAPPA,OCCUP) 4, 2,4 ( N,KAPPA,OCCUP) 4,-3,6 ( N,KAPPA,OCCUP) 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 1 0.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 0 Thank you. Regards, Pranjal Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informacio confidencial o protegida legalment i s’adreca exclusivament a la persona o entitat destinataria. Si no consteu com a destinatari final o no teniu l’encarrec 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 que hi pugui haver. Este mensaje, y los ficheros adjuntos que pueda incluir, puede contener informacion confidencial o legalmente protegida y esta exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no esta 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. This email message and any attachments it carries may contain confidential or legally protected material and are intended solely for the individual or organization to whom they are addressed. If you are not the intended recipient of this message or the person responsible for processing it, then you are not authorized to read, save, modify, send, copy or disclose any part of it. If you have received the message by mistake, please inform the sender of this and eliminate the message and any attachments it carries from your account.
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