Thank you for your explanations. I have relaxed the structure by MD simulation and COMB3 potential. May I get the charge distribution from MD result and visualize it by VESTA?
why there is a change in the electron distribution when we do subtract from one cube file from another of the same molecule??? i m a beginner to this topic!!
I have done the charge density calculations and i got ACF, AVF and BCF files but i don't know what to do next to get the final file, can you please tell me how to get the .cube and .rho files please I am using VASP
Hi, thank you for your comment. I am quite busy right now in the university so I cannot, in the mean time, make a video about your concern. However, you may refer to this tutorial (th-cam.com/video/UxPrN7KcswA/w-d-xo.html) to get a VASP CHGCAR file and perform a bader charge analysis out of your output files. For more information about bader charge analysis, you may refer to this link: theory.cm.utexas.edu/henkelman/code/bader/. Thank you.
![How to calculate CHARGE DENSITY DIFFERENCE using CUBE Files? [TUTORIAL]](http://i.ytimg.com/vi/_1iMsQ7jatM/mqdefault.jpg)
I am getting an error while importing a file during subtraction "Number of data grids in the 3D data sets do not match each other", please suggest.
Nice video. Is there a way to add numbers to the color bar, say from 0 to 1 as mentioned here in the video, in VESTA.
Thank you for your explanations. I have relaxed the structure by MD simulation and COMB3 potential. May I get the charge distribution from MD result and visualize it by VESTA?
How does it differ from the Bader Charge Analysis?
why there is a change in the electron distribution when we do subtract from one cube file from another of the same molecule??? i m a beginner to this topic!!
I am having an issue where the isosurface and the structure is getting shifted
Sir how to get the ACF, AVF, BCF files
hi, can you explain 2D plot
I have done the charge density calculations and i got ACF, AVF and BCF files but i don't know what to do next to get the final file, can you please tell me how to get the
.cube and
.rho files please
I am using VASP
Hi, thank you for your comment. I am quite busy right now in the university so I cannot, in the mean time, make a video about your concern. However, you may refer to this tutorial (th-cam.com/video/UxPrN7KcswA/w-d-xo.html) to get a VASP CHGCAR file and perform a bader charge analysis out of your output files. For more information about bader charge analysis, you may refer to this link: theory.cm.utexas.edu/henkelman/code/bader/. Thank you.