Dear Exciting Users!
I have several questions about construction of partial DOS. I guess everyone had the same questions at the beginning of Exciting usage.
1) As I understand, the partial DOS are constructed in Y_lm basis of complex spherical harmonics. What is the simplest way to plot PDOS in real (or so called “cubical”) harmonics? Here is a simple case: fcc Copper. It’s PDOS should contain 3 degenerate t_2g orbital and 2 degenerate e_g orbitals. The PDOS of Exciting contains 5 different plots of 3d- DOS which confuses me.
2) How to plot PDOS of states with different principal quantum numbers, for example DOS of 2s- and 3s- states of oxygen.
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Hi toxa81!
Thanks for the link to your webpage, it looks interesting.
I just have a quick question: I thought the description in terms of complex and real spherical harmonics was equivalent, why should they produce a different partial DOS ?
Best
Francesco
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear Exciting Users!
I have several questions about construction of partial DOS. I guess everyone had the same questions at the beginning of Exciting usage.
1) As I understand, the partial DOS are constructed in Y_lm basis of complex spherical harmonics. What is the simplest way to plot PDOS in real (or so called “cubical”) harmonics? Here is a simple case: fcc Copper. It’s PDOS should contain 3 degenerate t_2g orbital and 2 degenerate e_g orbitals. The PDOS of Exciting contains 5 different plots of 3d- DOS which confuses me.
2) How to plot PDOS of states with different principal quantum numbers, for example DOS of 2s- and 3s- states of oxygen.
Dear Exciting users!
Please have a look at a small note about partial DOS: http://toxa81.wikidot.com/dos
Comments and discussion are welcome!
Cheers,
Anton.
Hi toxa81!
Thanks for the link to your webpage, it looks interesting.
I just have a quick question: I thought the description in terms of complex and real spherical harmonics was equivalent, why should they produce a different partial DOS ?
Best
Francesco