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
smearing for projected dos on angular momentum channels
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Re: smearing for projected dos on angular momentum channels
Hi!
I think it occurs because prtdos=3 uses tetrahedron method as prtdos=2. Try using prtdos=1, which uses smearing method to calculate dos.
Best regards,
Igor
I think it occurs because prtdos=3 uses tetrahedron method as prtdos=2. Try using prtdos=1, which uses smearing method to calculate dos.
Best regards,
Igor
Re: smearing for projected dos on angular momentum channels
When prtdos = 1, you can use tsmear to control the smearing of the "total dos". I tried to declare the pdos variables when using prtdos = 1 but it just formed the total dos as an output.
Is there a way to obtain the dos for the S, P, D, F, and G orbitals where you can smear the results to obtain smooth plots? or do you have to use some post processing functions to achieve this?
Is there a way to obtain the dos for the S, P, D, F, and G orbitals where you can smear the results to obtain smooth plots? or do you have to use some post processing functions to achieve this?
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- Posts: 271
- Joined: Sat Jan 16, 2010 12:05 pm
- Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
- Contact:
Re: smearing for projected dos on angular momentum channels
Try to play with dosdeltae a little
http://www.abinit.org/documentation/helpfiles/for-v7.0/input_variables/vargs.html#dosdeltae
I think you'll have to trade the precision to get smoothness, but that's smth you'll have to decide yourself. I don't know of any post-processing tool for that.
Igor
http://www.abinit.org/documentation/helpfiles/for-v7.0/input_variables/vargs.html#dosdeltae
I think you'll have to trade the precision to get smoothness, but that's smth you'll have to decide yourself. I don't know of any post-processing tool for that.
Igor
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Re: smearing for projected dos on angular momentum channels
I also having same problems, along with that the numbers I am getting in y-axis for both in total dos and atomic contributions are substantially different. Why is that ?