Next: EMIN, EMAX, NEDOS tag
Up: The INCAR File
Previous: NELECT
  Contents
Allows calculations for a specific spin multiplet, i.e. the
the difference of the number of electrons in the up and
down spin component will be kept fixed to the specified value.
There is a word of caution required: If NUPDOWN is set in the
INCAR file the initial moment for the charge density should
be the same. Otherwise convergence can slow down.
When starting from atomic charge density (ICHARG=2), VASP will try to do
this automatically by setting MAGMOM to NUPDOWN/ NIONS.
The user can of course overwrite this default by specifying
a different MAGMOM (which should still result in the correct
total moment). If one starts from the wavefunctions, the
initial moment will be always correct, because VASP will
``push'' the required number of electrons from the down to
the up component. If starting from a chargedensity supplied in the
CHGCAR file (ICHARG=1), the initial moment is usually incorrect!
If no value is set (or NUPDOWN=-1) a full relaxation will be performed.
This is also the default.
Next: EMIN, EMAX, NEDOS tag
Up: The INCAR File
Previous: NELECT
  Contents
Georg Kresse
2007-03-01