Calculate workfunction, Band, DOS, etc in one step using DFT code VASP utilizing a simple script.

Описание к видео Calculate workfunction, Band, DOS, etc in one step using DFT code VASP utilizing a simple script.

Herein, I have shown calculation of bandstructure, DOS and advanced properties like work function using a bash script. This script can be slightly modified and used in other codes like SIESTA, Quantum espresso, CASTEP and so on . For script: please paste your email on the comment section or email me. Also, subscribe if you think this channel is useful. Thanks!

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