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6.35   NUPDOWN
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 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.

Originally posted by Ô­×ÓÐÞ²¹½³ at 2010-07-08 16:05:31:
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Originally posted by fzx2008 at 2010-07-08 16:22:47:
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Originally posted by Prettyswan at 2010-07-08 16:00:03:
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[ Last edited by Prettyswan on 2010-7-8 at 16:56 ]