Calculation of Dipole Transistion Elements

[dscullion12]

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

[support_vasp]

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