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HOMO - LUMO and orbital vizualization in VASP ?
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+ Electronic structure
+ Molecular orbital theory
+ Homo-lumo
+ Vasp
Posted by
Mr. Testtubehead
HOMO - LUMO and orbital vizualization in VASP ?
Does anyone know how to visualize HOMO and LUMO based solely on output files from VASP ? Update 19.04.2018. I noticed that the question i posted over 2 years ago has many views. Together with my friend, we came up with a script which is capable of reading the WAVECAR and converts it into the real-space 3D wavefunctions. The final format of the wavefunction is similar to CHGCAR or LOCPOT so it can be easily visualized in VESTA. To demonstrate functionality of our script i attached the example of few orbitals extracted from WAVECAR for some point defects in diamond. If anyone is interested in our script please contact me via email: kamil.czelej@gmail.com
