smearing for projected dos on angular momentum channels
Posted: Sat Nov 15, 2014 11:28 pm
Dear abinit users,
When using prtdos=3, with the proper variable declorations for natsph, iatsph, and ratsph a DOS output is created in my outputs directory (performing normally).
An issue occurs that I have found no variable to control. The output DOS contains the S P D F and G dos and integrated values. The problem exists with the data where sharp peaks appear when plotting, creating delta function-like peaks throughout the plot, lets say when plotting the D l=2 column with the energy. Is there any way to smear the pdos so that a smooth plot can be formed? (where the delta functions become broad)
With prtdos=1, you can use tsmear but prtdos=3 has no difference with different values of tsmear.
Is there a variable of interest, or is there a post processing tool that can help with this issue?
I have converged my kpt grid and that is not the issue.
I read somewhere that you can take a running average to help smear or broaden the data, but I have no idea how to do this. I would think that I am missing a variable because a pdso without an ability to smear or broaden seems a little rigid
Thanks for any suggestions or solutions
When using prtdos=3, with the proper variable declorations for natsph, iatsph, and ratsph a DOS output is created in my outputs directory (performing normally).
An issue occurs that I have found no variable to control. The output DOS contains the S P D F and G dos and integrated values. The problem exists with the data where sharp peaks appear when plotting, creating delta function-like peaks throughout the plot, lets say when plotting the D l=2 column with the energy. Is there any way to smear the pdos so that a smooth plot can be formed? (where the delta functions become broad)
With prtdos=1, you can use tsmear but prtdos=3 has no difference with different values of tsmear.
Is there a variable of interest, or is there a post processing tool that can help with this issue?
I have converged my kpt grid and that is not the issue.
I read somewhere that you can take a running average to help smear or broaden the data, but I have no idea how to do this. I would think that I am missing a variable because a pdso without an ability to smear or broaden seems a little rigid
Thanks for any suggestions or solutions