[Wien] Volume optimization and Eloss function.

[Pranjal Nandi]

Dear All,

I have an issue with 2 different parts (not related to each other). They are as follows.


  1.  I am having a hard time in getting a hcp structure of HfO0.7 (or Hf605 which is close to 0.7). Therefore, what I have done is that I have downloaded the hcp structure of HfPo and substituted the Po with Oxygen.

Now, I want to do the structural and volumetric relaxation so that I have the stable relaxed structure of HfO0.7. I did read the guidebook but I need guidance on what should be the correct order of optimisation (I am lost as I can’t understand from which optimisation I should start).

  2.  In the eloss programme, which part of the function does the eloss, epsilon and sigmak correspond to ? I guess eloss = energy loss function, epsilon = real part of the dielectric function , sigmaK = imaginary part of the dielectric function. Am I right?

Looking forward to your kind guidance.

Thank you.

With warm 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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230817/595885fb/attachment.htm>