Hello, researchers.
I'm now studying on the reactions between Al and Fe2O3 by first principle molecular dynamics. I have got the CHG file, then, how to export and display the charge density at different times?
Hope to get your help.
Thanks a lot!
Naga Venkateswara Rao Nulakani
hai, u can use VESTA, but u can't see for each step. The CHG and CHGCAR files are updated for every SCF cycle in VASP
0 votes
0 thanks
Tymofiy Lukinov
You can use Python library ASE as well. Here is an example how to extract charges for timeframe "time" to the 3d array "charge". Than you can visualize it with any visualization libary, say from Paraview visualization tool.
from ase.calculators.vasp import *
C = VaspChargeDensity("CHGCAR")
charge = C.chg[time]
1 votes
1 thanks
- Badges
- Science topic
- Similar topics
- Chemistry
- Theoretical Chemistry
More Honglin Zhang's questions See All
Similar questions and discussions