special DOS

Vasp transition state theory tools

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katiequinn
Posts: 1
Joined: Fri Aug 09, 2019 3:37 am

special DOS

Post by katiequinn »

Hi,
I am a new user. I have 2 question about DOS.
1. How can I get a special orbital DOS for an atom, or number of atoms? I used split_dos script that created DOS0, 1, 2,...and dosplot.pl for showing atomic DOS diagram.
2. is fermi level adjusted to zero or OUTCAR data?
Thanks.
tranvt
Posts: 5
Joined: Thu Aug 08, 2019 1:18 pm

Re: special DOS

Post by tranvt »

Hi,
From what I know:
1. To extract partial DOSs, we need to understand the format of each DOS-n file. And in fact, the format of these files is dependent on your setting for LORBIT in the INCAR file. I usually set LORBIT=10, so all DOS-n files have the format of 7 columns: the 1st column is the energy, the even columns are data of spin-up of orbitals s, p, d, and the odd ones are for the spin-down.
So, if we are interested in the DOS of the orbital s-up, of the 5th atom, you should take data of the 2nd column in the file DOS5.

2. In the files, DOSn, n=1,2,... energies are relative to the Fermi level. (that means energies in these files = energies- Ef).
If you are still interested in Ef, you can see it at the 6th line, and column 4 in the DOSCAR.
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