Regarding transition probabilities

[sdeepmanav]

Dear VASP Users,

Is it possible to print the value of transition probabilities per unit time during the calculations of frequency dependent dielectric function within in IPA? I mean the probability of a particular electronic transition involving a joint density of states between valence and conduction states, which is weighted by the appropriate matrix elements.

Thanks and regards

Sandeep

[henrique_miranda]

I assume that you are referring to these matrix elements:

eps.png

These matrix elements are written to WAVEDER:
wiki/index.php/WAVEDER

Alternatively you you can modify the code in linear_optics.F to write them as text.
These matrix elements are stored in the array CDER_BETWEEN_STATES.

You might also find relevant information regarding this question in this post:
forum/viewtopic.php?f=4&t=17860

[sdeepmanav]

Many Thanks dear Henrique. Now I got it.

[sdeepmanav]

Dear Henrique,
Is it possible to extract the transition dipole value (Dij) from WAVEDER without modifying the code?

best regards

Sandeep

[henrique_miranda]

Yes, you need to read the contents of the WAVEDER file.
For that, you might need to write your own code.
You can find the format of the WAVEDER file in the routine WRT_CDER_BETWEEN_STATES in linear_optics.F.