INCAR

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By controling some parameters in the INCAR file, you can greatly increase the efficiency of your calculations.

Basic parameters

Ionic movement parameters

You can find more information about this topic in the VASP manual [1]

Ionic relaxation

DIIS algorithm (IBRION=1)

Conjugated Gradient algorithm (IBRION=2)

Damped MD and QUICKMIN (IBRION=3)

Transition state optimization (IBRION=44)

Others ionic updates

Molecular Dynamics (MD) (IBRION=0)

See Molecular Dynamics with VASP

Thermodynamics (IBRION=5,6)

Electronic relaxation parameters

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