Dear all,
About the visualization of the charge density obtained from charge analysis using VASP, I am getting files around 10 Gigabytes for systems with 100 atoms. It is impossible to visualize them by means softwares like Jmol, VESTA or VMD. What are my alternatives to overcome that problem by manipulating of the file in which the grid in which the charge density is described (CHGCAR).
One information: I am using the total charge density builded from the core and valence electrons. On the other side, if only the valence electrons were used (getting smaller outputs files) will I have problems in my descriptions of charge density such as the sum or differences between charges densities?
Thanks in advance
Diego,
You are in for something non-trivial.
May be you could use 2D plot of the charge to visualize the charge localization.
In order to extract the core or valence charge from the calculation, you need to follow the guidelines from the Prof. Henkelman's group:
http://theory.cm.utexas.edu/henkelman/code/bader/
Hope this helps.
Mahesh
Hi Mahesh,
Thanks for reply.
I know Henkelman`s website and I have followed the CHGCAR treatment by it. The problem is not extract the valence charge, but getting a suitable software which reads the data, which is very big in gigabytes.
Do you know some software to plot in 2D the CHGCAR file?
PS: I know that CHGCAR file is a 3D grid for the charge density.
Thank a lot. And let me know if you know something about that.
Diego
Hi Diego,
You could compute the net atomic charges as a description of charge transfer between atoms in your material. Then plot the net atomic charges of your material using Jmol software. The free Chargemol program (http://ddec.sourceforge.net) can easily handle CHGCAR files of the size you are describing. It computes the DDEC6 net atomic charges and then prints them in an xyz file that is readable by Jmol.
Tom
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Electromagnetism