Question about the charge density

Question on input files/tags, interpreting output, etc.

Please check whether the answer to your question is given in the VASP online manual or has been discussed in this forum previously!

Moderators: Global Moderator, Moderator

Locked
Message
Author
Shenlan.Yang@monash.edu
Newbie
Newbie
Posts: 4
Joined: Tue Aug 18, 2020 5:58 am

Question about the charge density

#1 Post by Shenlan.Yang@monash.edu » Sun Dec 13, 2020 11:38 pm

Dear all,

I have a question about the charge density and I'm wondering if you could give me some help? Based on what I discussed before in the forums, the resulting values in the CHGCAR file is the charge at (x,y,z) multiplied by (N_x N_y N_z). In this case, if I want to give a charge density plot, do I simplily divided these values by (N_x N_y N_z) and then visualize the file in software like vesta?

Kind regards,
Shenlan

martin.schlipf
Global Moderator
Global Moderator
Posts: 164
Joined: Fri Nov 08, 2019 7:18 am

Re: Question about the charge density

#2 Post by martin.schlipf » Mon Dec 14, 2020 8:10 am

Are you aware that Vesta can read CHGCAR files?

Otherwise, for the visualization a constant prefactor does not matter, you just need to adjust the isosurface level accordingly.

Shenlan.Yang@monash.edu
Newbie
Newbie
Posts: 4
Joined: Tue Aug 18, 2020 5:58 am

Re: Question about the charge density

#3 Post by Shenlan.Yang@monash.edu » Sun Mar 07, 2021 12:18 pm

Hi, I do realize that Vesta can visualize CHGCAR file directly, but one thing I'm not sure is that what is the unit for the charge density in Vesta?

martin.schlipf
Global Moderator
Global Moderator
Posts: 164
Joined: Fri Nov 08, 2019 7:18 am

Re: Question about the charge density

#4 Post by martin.schlipf » Tue Jun 08, 2021 7:17 am

You will need to ask the VESTA developers whether they change the units compared to what VASP writes in the CHGCAR file.

Locked