EDIFF: Difference between revisions
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{{NB|mind|In most cases, the convergence speed is exponential, so often, the cost for the few additional iterations is small. For high precision calculations, we recommend decreasing {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain very accurate results. }} | {{NB|mind|In most cases, the convergence speed is exponential, so often, the cost for the few additional iterations is small. For high precision calculations, we recommend decreasing {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain very accurate results. }} | ||
== Related | == Related tags and articles == | ||
{{TAG|EDIFFG}} | {{TAG|EDIFFG}} | ||
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[[Category:INCAR]][[Category:Electronic minimization]] | [[Category:INCAR tag]][[Category:Electronic minimization]] | ||
Revision as of 14:11, 8 April 2022
EDIFF = [real]
Default: EDIFF =
Description: EDIFF specifies the global break condition for the electronic SC-loop. EDIFF is specified in units of eV.
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: In most cases, the convergence speed is exponential, so often, the cost for the few additional iterations is small. For high precision calculations, we recommend decreasing EDIFF to 1E-6. For finite difference calculations (e.g. phonons), even EDIFF = 1E-7 might be required in order to obtain very accurate results. |