Dear Community, Hello. Requesting your kind guidance regarding the simulations of LiTiPO4.
I have attached the struct file of LiTiPO4. I am using a RKMAX of 8 and have tried with multiple K points from 100-8000. All the convergences were successful without any error (version 21.1, parallelly compiling the 23.2 version as well in a different directory). However, in none of them, I could obtain the plasma frequency (all showed 0), when I changed the injoint switch from 4 to 6. Could someone kindly guide me on the possible reason for not obtaining any plasma frequency? Should I use higher RKMAX (I didn’t increase it due to the limit of “approximate numerical linear dependency as mentioned in the FAQ”)? 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.
LTPO4.struct
Description: LTPO4.struct
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