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NUPDOWN


\begin{displaymath}
{\tt NUPDOWN} = \mbox{difference between number of electrons in up and down spin component}
\end{displaymath}

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 up previous contents
Next: EMIN, EMAX, NEDOS tag Up: The INCAR File Previous: NELECT   Contents
Georg Kresse
2007-03-01