Hi,

maybe VESTA is not the ideal tool here, i think visit (https://wci.llnl.gov/simulation/computer-codes/visit/) is a little more powerful and produces nicer figures for charge densities.

For your specific problem with the scale bar, I have no idea how to even add a scale bar, but at least the min and max values can be found in Properties-Sections. Labels can be added quite simply after the picture is finished with gimp or inkscape I think, but in VESTA you can also label atoms in the "objects" rider. However, since you probably do not want to plot the atoms themselves, maybe it is better to add the labels afterwards...

I would also advise you to think a lot about what you actually want to show and plot the relevant sections (isosurfaces), or more general: tune the min and max values to fit the data you want to highlight. Just because a figure is pretty does not make it useful by default unfortunately...

I hope that helps a little,

Michael

Dear Silhendra,

unfortunately I am not a developer of VESTA, so I think part of the question should be directed at them (their website has a forum for questions).

The values at the scalebar you may be able to fill out yourself. The chargedensity from CHGCAR files is in e/A³ IIRC, so just try to find in your VESTA setting where you define how/which values to use for the contours.

Regarding which atom is plotted where: make an image of your structure, and compare the atom positions (you may even decide to combine the two.)

Alternative tools: p4vasp comes to mind, but not that user-friendly. The software suggested by Michael may be a bit of overkill for visualizing a CHGCAR file. If you are looking at surfaces you could use my STM-program, however this will give you the same problems as the ones you encounter with VESTA. So you will end up having to do some manual post-processing.

You could write your own tool, use gnuplot or pyplot for plotting.

best,

Danny

I would suggest you to use vasp utilities like

 vasputil_chgplaneplot which Plot charge density in a plane (generated e.g. by lev00) as a pseudocolor, contour (colour or BW), or filled contour plot. Output is either to a window on the screen or to a file.

available at :-

https://github.com/jabl/vasputil

You can plot 2D charge density by using the '2D data display' option from the 'utilities' tab in the menu bar. Once you click on 2D data display a new window opens up where you can click on 'slice' and enter the (hkl) values corresponding to the plane for which you want to visualize the data. Once you do that the 2D contour is plotted for that plane. There is also an option of choosing 3 atoms and plot the data for that plane created using the 3 selected atoms. The scale of the scalar bar on the left hand side can be chosen under the option 'saturation levels' located below the slice button in the general section. You can set the minimum and maximum values or also in terms of the percentage values based on your requirement.

http://iopscience.iop.org/article/10.1088/1361-6668/aae147/pdf

Side note: To know what values to enter for the (hkl) values so that we can visualize the data on the desired plane I usually prefer to create a new 'lattice plane' (under Edit tab) by entering the (hkl) values.

Thank You Pulkit for your answer and nice explanation. I will try plotting of charge density according your suggestions.

Is it possible to plot 2D colourized contour of electrostatic potential in vesta.

or please suggest any package which will help me to generate such colourized contours.

Hi

Please follow the following video for step by step approch to plot the charge density. Link: https://youtu.be/sIZqOODyj7Q?si=aYiINCwK42iLNU_W