POTIM: Difference between revisions
No edit summary |
No edit summary |
||
| Line 25: | Line 25: | ||
{{sc|POTIM|Examples|Examples that use this tag}} | {{sc|POTIM|Examples|Examples that use this tag}} | ||
---- | ---- | ||
[[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]][[Category:Lattice Vibrations]][[Category:Phonons]] | [[Category:INCAR]][[Category:Structural Optimization]][[Category:Molecular Dynamics]][[Category:Ionic Minimization Methods]][[Category:Lattice Vibrations]][[Category:Phonons]] | ||
Revision as of 10:41, 19 April 2019
POTIM = [real]
| Default: POTIM | = none, | must be set if IBRION= 0 (MD) |
| = 0.5 | if IBRION= 1,2,3 (ionic relaxation) and 5 (up to VASP.4.6) | |
| = 0.015 | for IBRION=5 (up from VASP.5.1) |
Description: POTIM sets the time step (MD) or step width scaling (ionic relaxations).
IBRION = 0:
- POTIM gives the time step (in fs) in all ab-initio Molecular Dynamics runs, it has to be supplied therefore, otherwise VASP crashes immediately after having started.
IBRION =1,2,3:
- In all minimization algorithms (quasi-Newton, conjugate gradient, and damped molecular dynamics) POTIM serves as a scaling constant for the step widths. Especially the Quasi-Newton algorithm is sensitive to the choice of this parameter
IBRION = 5,6:
- In frozen phonon calculations, POTIM gives the width of the displacement of each ion to calculate the Hessian Matrix.
- VASP.4.6 and older releases: POTIM has to be small enough to ensure that the displacements are within the harmonic limit. The vibrational frequencies using the frozen phonon approach are based on the harmonic approximation.
- VASP.5.1 and newer releases: if the supplied value for POTIM is unreasonably large, POTIM is automatically reset to 0.015 Å.