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VASP Finder
VASP Finder
6:14 PM
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Q: VASP aimd parallelization

avwxd8I would like to run VASP aimd in parallel. When I attempt to do this, I get multiple configurations for the same time step in the XDATCAR file. Any ideas what I am doing wrong here? INCAR XDATCAR

vasp aimd
 
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VASP Finder
VASP Finder
7:21 PM
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Q: Regarding formation energy

KhushiI am working on a MXene material Ti4N3Tx, where Tx is O, F, Cl, Br, S, Se, Te. I have to calculate its formation energy. The formation energy formula is E(Ti4N3Tx)-E(Ti4N3)-E(Tx) where E() is the total energy calculated from DFT. This is a 2D material. I am new to this so I am confused about how ...

vasp formation-energy

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