unit opticaltransitions

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unit opticaltransitions

Postby 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 ?

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Re: unit opticaltransitions

Postby 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.
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