Calculation of Dipole Transistion Elements
Posted: 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
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