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Re: partial DOS
Posted: Wed Apr 08, 2015 2:06 am
by graeme
You can certainly use the split_dos script and then take an average over all the atoms of a given type.
Re: partial DOS
Posted: Sun Oct 30, 2016 8:13 pm
by andre
Hello
How I can obtain the partial f-orbital dos from DOSCAR file???
Re: partial DOS
Posted: Mon Oct 31, 2016 2:46 pm
by graeme
Our scripts do not go up to f-electrons. I'm not sure about the DOSCAR.
Re: partial DOS
Posted: Mon Nov 28, 2016 1:10 am
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.
Re: partial DOS
Posted: Mon Nov 28, 2016 1:49 am
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.
Re: partial DOS
Posted: Mon Nov 28, 2016 2:16 am
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.