Page 1 of 1

Do I need to compile Bader code into Vasp Code

Posted: Wed Jun 13, 2018 12:33 pm
by itando01
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.

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

Posted: Wed Jun 13, 2018 1:59 pm
by graeme
No, you can use it to post-process the charge density files that vasp writes.

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

Posted: Wed Jun 13, 2018 9:16 pm
by itando01
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

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

Posted: Wed Jun 13, 2018 10:15 pm
by graeme
Yes, it is.

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

Posted: Thu Jun 14, 2018 12:49 pm
by itando01
Thank you for all your help. I will give it a try!