2D plot of charge density gives color coding what is the meaning of color coding. How to analyze elements in charge density plot etc. How does analyze charge density plot with dos plot state. I want to know all about charge density information.
Is there any useful reference on charge density analysis. My system is LaVO4 doped with Eu I have attached here VESTA file format of CHGCAR and 2D plot 001 CHGCAR file. Can anybody tell me what information I can get from this.
The charge density can be useful for visualizing interactions between atoms. You can set up slices along lattice planes using VESTA. You can also take the difference between CHGCARs using the chgdiff.pl script (found at the first link) to visualize the effect of perturbations. For example, you can investigate the effect of the Eu dopant by running an undoped LaVO4 calculation with similar parameters.
Charge densities corresponding to particular bands or regions of the density of states can be calculated by setting LPARD = TRUE in INCAR. Bands can be selected explicitly using the IBAND tag, and the integration over certain k-points can be set using KPUSE. Perhaps the simplest way to visualize the charge density corresponding to a certain band in the DOS is by setting the EINT tag to the desired range of energies. To run VASP with LPARD = TRUE, WAVECAR and CHGCAR files must be provided along the standard input files. As VASP is only re-projecting the charge density, the calculation is very quick. The partial charge density is output to the file PARCHG.
Finally, you can use Bader charge analysis (see second link) to calculate the charge on each atom by partitioning the charge density along zero-flux surfaces.
http://henkelmanlab.org/vtsttools/scripts.html
http://theory.cm.utexas.edu/henkelman/code/bader/
Thank you Dr. Martin E. McBriarty for your kind support and help. I will go through these references.
Hi! This tutorial link on charge density difference might help. I have not yet tried it though.
http://renqinzhang.weebly.com/uploads/9/6/1/9/9619514/charge_density_difference.pdf
Dear Dr. Martin E. McBriarty,
I want to ask again my one query I was plotting charge density file CHGCAR for NaCl.
I am plotting 2D slice in VESTA, In 2D plot one scale bar comes in left side which is not showing any value in my case and what represent that ? How does mark corresponding element in 2D charge density plot as in attached paper.
Over all my query is that how does know which charge density is corresponding to which element in charge density plot and what represent scale bar in left side which is not showing any value when I am doing for NaCl.
I have attached snapshot of my 2D NaCl charge density plot here as well as paper like wise I want to plot charge density.
Thank you for help and support !
I am not sure why there are no values on the scale bar, nor how to get them to appear there.
It looks like the charge density is projected on a lattice plane. You can adjust where the lattice plane slices through the cell using the "Distance from origin" setting in the "Lattice Planes" dialog box. Compare the position of the slice with the atomic positions in your CHGCAR file to figure out what elements correspond to the high electron density regions. I don't know if there's a way to add text in VESTA, but you can add text to the image later using your preferred image processing program.
Dear Dr. Martin,
I need your help regarding ELFCAR file. I know little bit about CHGCAR analysis which I learnt from you but I do not know about ELFCAR.
https://www.researchgate.net/post/How_does_analysis_CHGCAR_and_ELFCAR_file_generated_from_VASP_What_does_different_informations_we_get_from_CHGCAR_and_ELFCAR_files
Thank You
Shilendra
