[Wien] Requesting help regarding WSHIFT parameter. Guidebook is not helping much.

[Pranjal Nandi]

Dear Creators,

Hello.

A reply to my mail about WSHIIFT parameter would be very helpful. The parameter is affecting the broadening widely and I am unable to understand


  1.  how the programme automatically assigns a value in the case.inb file
  2.  If I want to compare ELNES of 2-3 similar cases with just minute differences (like one electron less, 2 electron less), the default WSHIFT parameter is varying. So should I manually change it and put the same for all?

  3.  I have done broadening on the same case.elnes by using different WSHIFT parameters to check if it just shifts the data. It didn’t affect the shift, rather it affected the intensities and number of peaks too. Hence, without a proper understanding, I am unable to compare the broadened TELNES.

please refer to my previous mail below for more details.

Any kind of help would be very appreciable.

With warm regards,
Pranjal

From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of Pranjal Nandi
Sent: Wednesday, July 17, 2024 11:32 AM
To: 曹迎迎 via Wien <wien at zeus.theochem.tuwien.ac.at>
Subject: [Wien] Requesting help regarding WSHIFT parameter. Guidebook is not helping much.

Dear All,

Hello.

Wien2k version 23.2.

I am unable to understand what is meant by WSHIFT: edge offset as mentioned in the guidebook against the file case.inb (pg 177)

The reason why I am asking is that I would like to compare 4-5 structure’s case.broadspec file (the structures are similar, just with different charged states). If I understand correctly, for a proper comparison, I should use the same broadening for the elnes file.

But I have observed that for each case, the system automatically generates a case.inb file with only the WSHIFT varying in each and I wonder


  1.  how this parameter affects the broadening (and if I should keep it constant for all my 4-5 cases)
  2.  How does the programme by default assigns a value
  3.  How do I understand what parameter to set considering that it keeps changing for each case

I couldn’t find any further description about it in the guidebook.

A guidance regarding the same would be very helpful.

Thank you in advance.

With warm regards,
Pranjal




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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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