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New page: 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 movemen... |
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You can find more information about this topic in the VASP manual [http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_tag_NFREE_tag.html] | You can find more information about this topic in the VASP manual [http://cms.mpi.univie.ac.at/vasp/vasp/IBRION_tag_NFREE_tag.html] | ||
=== | ===Ionic relaxation=== | ||
=== | ====DIIS algorithm (IBRION=1)==== | ||
=== | ====Conjugated Gradient algorithm (IBRION=2)==== | ||
===Thermodynamics calculation | ====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= | =Electronic relaxation parameters= | ||
Revision as of 14:31, 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 Molecular Dynamics and QUICKMIN (IBRION=3)
Transition state optimization (IBRION=44)
Others
Molecular Dynamics (IBRION=0)
See Molecular Dynamics with VASP