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

[Pranjal Nandi]

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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