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IWAVPR= 0 | 1 | 2 | 3 | 10 | 11 | 12 | 13
||if IBRION=0 (MD) and 1,2 (relaxation)
||else (static calculation)
IWAVPR determines how orbitals and/or charge density
are extrapolated from one ionic configuration to the next configuration.
Usually the file TMPCAR is used to store
old orbitals, which
are required for the prediction.
If IWAVPR is larger than 10, the prediction is
done without an external file TMPCAR (i.e. all required arrays
are stored in main memory, this option works from version VASP.4.1).
If the IWAVPR is set to 10, the reader will set it to the
following default values:
||if IBRION=0 (MD)
||if IBRION=1,2 (relaxation)
- no extrapolation, usually less preferable if you want to do an
ab initio MD or a relaxation of the ions into the instantaneous groundstate.
- Simple extrapolation of the charge density using atomic charge densities is done
(eq. (9.8) in thesis G. Kresse).
This switch is convenient for all kind of geometry optimizations (ionic relaxation
and volume/cell shape with conjugate gradient or Quasi-Newton methods,
- A second order extrapolation for the orbitals and
the charge density is done (eq. (9.9) in thesis G. Kresse).
A must for ab-initio MD-runs.
- In this case a second order extrapolation for the orbitals, and
a simple extrapolation of the charge density using atomic charge densities is done.
This is obviously a mixture between IWAVPR=1 and 2, however, it is usually worse
Mind: We don't encourage this setting.
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