partial DOS

Vasp transition state theory tools

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graeme
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Re: partial DOS

Post by graeme »

You can certainly use the split_dos script and then take an average over all the atoms of a given type.
andre
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Re: partial DOS

Post by andre »

Hello

How I can obtain the partial f-orbital dos from DOSCAR file???
graeme
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Re: partial DOS

Post by graeme »

Our scripts do not go up to f-electrons. I'm not sure about the DOSCAR.
jianmin
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Re: partial DOS

Post by jianmin »

"Our scripts do not go up to f-electrons. I'm not sure about the DOSCAR."

Prof. Graeme, when will the f-electrons of elements be included and processed in the split_dos script ? It seems an obvious bug of the VTST tools.

Recently I calculated the PDOS of CeO2(111) surface, in which Ce atoms contain 4f electrons. But split_dos only generate DOS of s, p, d eletrons.
Last edited by jianmin on Mon Nov 28, 2016 2:17 am, edited 1 time in total.
graeme
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Re: partial DOS

Post by graeme »

If you send me a tar.gz calculation with f-electrons, I should be able to extend the scripts to process them.

It is, however, a little too much to describe this as a bug. If you need this functionality, you are free to extend the scripts yourself. I am always happy to include contributions from others.
jianmin
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Joined: Fri Jan 15, 2010 2:39 am

Re: partial DOS

Post by jianmin »

Thanks a lot for your offer. Since I will probably deal with CeO2 a lot in the foreseeable future, I would prefer to fix this bug once and for all.

But since I do not know anything about Python coding, could you be more specific on how to modify the split_dos.py or split_dos? or simply e-mail the modified split_dos.py and/or split_dos excutable to lujianmin@dicp.ac.cn? The latter would be greatly appreciated.
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