Do I need to compile Bader code into Vasp Code

Bader charge density analysis

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itando01
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Do I need to compile Bader code into Vasp Code

Post by itando01 » Wed Jun 13, 2018 12:33 pm

Hello Masters

I am pretty new in VASP community, and i was hoping to perform some bader analysis on molecular adsorption on surfaces for electrochem reactions. The first question i have is as follow: In order to perform bader analysis do i need to compile the code into VASP code!? I am currently using VASP 5.4.

Thanks for all your help.

graeme
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Re: Do I need to compile Bader code into Vasp Code

Post by graeme » Wed Jun 13, 2018 1:59 pm

No, you can use it to post-process the charge density files that vasp writes.

itando01
Posts: 8
Joined: Wed Jun 13, 2018 12:23 pm

Re: Do I need to compile Bader code into Vasp Code

Post by itando01 » Wed Jun 13, 2018 9:16 pm

Thanks for your reply. I appreciate all the help i can get.
Follow up question, from my readings i understand that in order to work properly i have to have both valence and core electrons, and need to set up: LAECHG tag in INCAR, is that a feature that is supported in Vasp 5.4?

Thanks again

graeme
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Location: University of Texas at Austin
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Re: Do I need to compile Bader code into Vasp Code

Post by graeme » Wed Jun 13, 2018 10:15 pm

Yes, it is.

itando01
Posts: 8
Joined: Wed Jun 13, 2018 12:23 pm

Re: Do I need to compile Bader code into Vasp Code

Post by itando01 » Thu Jun 14, 2018 12:49 pm

Thank you for all your help. I will give it a try!

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