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NUPDOWN

NUPDOWN [integer] (up from VASP.4.X)

Default    
NUPDOWN = not set


NUPDOWN = difference between number of electrons in up and down spin component

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 densities (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 initializes the charge density from the one-electron wavefunctions, the initial moment is always correct, because VASP ``pushes'' the required number of electrons from the down to the up component. Initiallizing the chargedensity from the CHGCAR file (ICHARG=1), however, 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.


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N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at