Question about the charge density

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Shenlan.Yang@monash.edu
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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
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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
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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
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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.

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