INCAR: Difference between revisions
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====Conjugated Gradient algorithm (IBRION=2)==== | ====Conjugated Gradient algorithm (IBRION=2)==== | ||
====Damped | ====Damped MD and QUICKMIN (IBRION=3)==== | ||
====Transition state optimization (IBRION=44)==== | ====Transition state optimization (IBRION=44)==== | ||
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===Others=== | ===Others=== | ||
====Molecular Dynamics (IBRION=0)==== | ====Molecular Dynamics (MD) (IBRION=0)==== | ||
See [[Molecular Dynamics with VASP]] | See [[Molecular Dynamics with VASP]] | ||
Revision as of 14:32, 23 October 2012
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 MD and QUICKMIN (IBRION=3)
Transition state optimization (IBRION=44)
Others
Molecular Dynamics (MD) (IBRION=0)
See Molecular Dynamics with VASP