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 relaxation parameters

Types of ionic movement

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 Molecular Dynamics and QUICKMIN (IBRION=3)

Transition state optimization (IBRION=44)

Others

Molecular Dynamics (IBRION=0)

See Molecular Dynamics with VASP

Thermodynamics calculation (IBRION=5,6)

Electronic relaxation parameters

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