[Wien] How to do charged system calculation in WIEN2K.

[Pranjal Nandi]

Dear All,

Just some additional comments which I found out just now.

After some google searches and reading the user guide,  I think this is what should be done.

During the initialisation of the system.

Step 1 : In the .in2c file, I should increase/decrease the NE (number of electron parameter).

Step 2 : In the .inm file, in the opposite but eual amount I should decrease/increase the parameter of BG charge (I think BG here means background)

Step 3: run scf and then Optics/ELNES (without changing any .in2c and .inm parameters)

Could someone kindly confirm that I am understanding it correctly? It would be great if you can correct me if I am wrong.

Without being sure that what I am doing is correct, its hard to start the calculations.

Thank you in advance.

With warm regards,
Pranjal

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Pranjal Nandi
Sent: Monday, June 3, 2024 6:55 PM
To: 曹迎迎 via Wien <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] How to do charged system calculation in WIEN2K.

Dear Community,

Hello.

Till date I have always done WIEN2K calculations on a neutral system.

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.


  1.  Neutral system


  2.  Positively Charged System


  3.  Negatively charged system.



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.

Requesting your kind guidance.

Regards,
Pranjal Nandi
_____________________________________________________



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Aquest missatge, i els fitxers adjunts que hi pugui haver, pot contenir informació confidencial o protegida legalment i s’adreça exclusivament a la persona o entitat destinatària. Si no consteu com a destinatari final o no teniu l’encàrrec 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 información confidencial o legalmente protegida y está exclusivamente dirigido a la persona o entidad destinataria. Si usted no consta como destinatario final ni es la persona encargada de recibirlo, no está 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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