EDIFF: Difference between revisions
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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 {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed. | 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 {{TAG|EDIFF}} (in eV). For {{TAG|EDIFF}}=0, strictly {{TAG|NELM}} electronic self-consistency steps will be performed. | ||
{{NB|mind|In most cases, the convergence speed is | {{NB|mind|In most cases, the convergence speed is quadratic, so often, the cost for the few additional iterations is small. For well converged calculations, we strongly recommend to decrease {{TAG|EDIFF}} to 1E-6. For finite difference calculations (e.g. phonons), even {{TAG|EDIFF}} {{=}} 1E-7 might be required in order to obtain precise results. On the other hand, for large systems with many atoms and when using meta-GGA functionals attaining an energy convergence of 1E-8 or even 1E-7 might be very difficult. So, overall {{TAG|EDIFF}}= 1E-6 is often a the best compromise.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 20:19, 15 November 2023
EDIFF = [real]
Default: EDIFF = [math]\displaystyle{ 10^{-4} }[/math]
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: {{{2}}} |