unit opticaltransitions

Problems running VASP, runtime errors, technical questions.
Please check whether the answer to your question is given in
the VASP online manual or has been discussed in this forum
previously!

Moderators: Global Moderator, Moderator

Post Reply
Message
Author
camille
Newbie
Newbie
Posts: 7
Joined: Thu Apr 07, 2016 9:02 am

unit opticaltransitions

#1 Post by camille » Tue Jul 24, 2018 9:45 am

Dear all,

In the vasprun file, when one performs a BSE calculation there is the opticaltransitions section.

The first colomn corresponds to the energy. I was wondering what is the dimension of the second one ? It should be oscillator strength, a dimensionless variable. However, if it was so, the values should all be between 0 and 1.
Can you give more insights into the units and values written in the <opticaltransitions> section of the vasprun file ?

Best,
Camille

admin
Administrator
Administrator
Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am
License Nr.: 458

Re: unit opticaltransitions

#2 Post by admin » Fri Aug 31, 2018 10:09 am

The second entry is dimensionless. However vasp multiplies the column with a factor of 1000 for better visibility of small transitions in vasprun.xml.

Post Reply