This is a detailed tutorial on how to visualize the .cube file of charge density difference in VESTA. Please don't forget to like and subscribe.
Пікірлер: 10
@Pradhi-cj3dd13 күн бұрын
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.
@ajinkyaathawale Жыл бұрын
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.
@User-sf2433 Жыл бұрын
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?
@BaljinderSingh-tf2sn2 жыл бұрын
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!!
@gabrielvinicius98556 ай бұрын
How does it differ from the Bader Charge Analysis?
@SidxEden Жыл бұрын
I am having an issue where the isosurface and the structure is getting shifted
@ZohanSyahFatomi Жыл бұрын
hi, can you explain 2D plot
@Kalai-Sami6 ай бұрын
Sir how to get the ACF, AVF, BCF files
@harishabibi89912 жыл бұрын
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
@physdaily25152 жыл бұрын
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 (kzbin.info/www/bejne/i6mzo4FtgMimraM) 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.