EDIFF

EDIFF = [real]
Default: EDIFF = $10^{-4}$ 

Description: EDIFF specifies the global break condition for the electronic SC-loop. EDIFF is specified in units of eV.

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The relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change ('change of eigenvalues') between two steps are both smaller than EDIFF (in eV). For EDIFF=0, strictly NELM electronic self-consistency steps will be performed.

Mind: {{{2}}}

Related tags and articles

EDIFFG

Examples that use this tag

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