Calculation of Dipole Transistion Elements

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dscullion12
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Calculation of Dipole Transistion Elements

#1 Post by dscullion12 » Mon Sep 26, 2016 5:21 pm

Dear VASP Users,

I have been running calculations and I wish to calculate the dipole transition elements from VASP. I found another post of the forum here:

http://cms.mpi.univie.ac.at/vasp-forum/ ... =4&t=14986

which advises to uncomment a line in the linear_optics.F source file to output the WAVDER file as formatted. I've managed to do this however I'm having difficulty extracting the transition elements. An example of a line from the WAVEDERF file is shown below:

52    -2.1747274     1.0000000    53    -0.6304494     0.0000000       -0.0000018789        0.0000016287        0.0000016656        0.0000018844       -0.0215980969        0.1222198382

I understand the first column is the band number, the second is the eigenvalue and the third is the occupation. This order is repeated for columns 4 to 6.

My question is about the next 6 columns. Are these the dipole matrix elements but for each direction namely: XX, YY, ZZ, XY, XZ, YZ. Also what units (if any) are these given in.

Any help would be greatly appreciated with this problem.

Kind Regards,

Declan

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Re: Calculation of Dipole Transistion Elements

#2 Post by support_vasp » Tue Sep 10, 2024 2:46 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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