Partial DOS Plot

Queries about input and output files, running specific calculations, etc.


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alexander_duong
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Partial DOS Plot

#1 Post by alexander_duong » Mon Mar 25, 2024 10:39 pm

Hello,

I have done a density of states run with LORBIT = 11. I am able to plot the total density of states using py4vasp, but is there a way to plot the partial and projected density of states using py4vasp?

Thanks!

martin.schlipf
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Re: Partial DOS Plot

#2 Post by martin.schlipf » Tue Mar 26, 2024 10:21 am

The dos.plot() method has an optional argument selection. You can set it to a string to specify which orbital you want to project on, e.g., dos.plot("p"). You can also project on atoms dos.plot("Fe"), select multiple quantities dos.plot("Fe, O") or combine selections dos.plot("Fe(p)").

Martin Schlipf
VASP developer


alexander_duong
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Re: Partial DOS Plot

#3 Post by alexander_duong » Tue Mar 26, 2024 5:58 pm

Thanks!

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