I have done some DFT calculations by VASP (including ELF calculations). I was wondering how I can extract hybridization of each atom in the optimized structure from VASP output.
Also, how I can use ELFCAR data to find the bond characters (if the bonds are ionic, covalent,...)
Muhammad Sufyan Ramzan
You can visualize ELFCAR in VESTA and draw a 2D plan along the desired direction. If the electron density is localized more or less in the center it will be covalent nature.
Attachment is for your reference.
best,
Sufyan
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