EDIFF: Difference between revisions
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{{TAG|EDIFFG}} | {{TAG|EDIFFG}} | ||
== | == Example Calculations using this Tag == | ||
{{TAG|bandgap of Si in GW}}, {{TAG|bandstructure of SrVO3 in GW}}, {{TAG|beta-tin Si}}, {{TAG|cd Si volume relaxation}}, {{TAG|CO on Ni 111 surface}}, {{TAG|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG|dielectric properties of Si}}, {{TAG|dielectric properties of SiC}}, {{TAG|H2O vibration}}, {{TAG|graphite interlayer distance}}, {{TAG|graphite MBD binding energy}}, {{TAG|graphite TS binding energy}}, {{TAG|liquid Si}}, {{TAG|Ni 100 surface relaxation}}, {{TAG|Ni 111 surface high precision}}, {{TAG|NiO}}, {{TAG|NiO LSDA+U}}, {{TAG|vibrational frequencies of CO on Ni 111 surface}} | {{TAG|bandgap of Si in GW}}, {{TAG|bandstructure of SrVO3 in GW}}, {{TAG|beta-tin Si}}, {{TAG|cd Si volume relaxation}}, {{TAG|CO on Ni 111 surface}}, {{TAG|collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation}}, {{TAG|dielectric properties of Si}}, {{TAG|dielectric properties of SiC}}, {{TAG|H2O vibration}}, {{TAG|graphite interlayer distance}}, {{TAG|graphite MBD binding energy}}, {{TAG|graphite TS binding energy}}, {{TAG|liquid Si}}, {{TAG|Ni 100 surface relaxation}}, {{TAG|Ni 111 surface high precision}}, {{TAG|NiO}}, {{TAG|NiO LSDA+U}}, {{TAG|vibrational frequencies of CO on Ni 111 surface}} | ||
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Revision as of 11:52, 15 February 2017
EDIFF = [real]
Default: EDIFF =
Description: EDIFF specifies the global break condition for the electronic SC-loop.
The relaxation of the electronic degrees of freedom will be stopped if the total (free) energy change and the band structure energy change ('change of eigenvalues') between two steps are both smaller than EDIFF. For EDIFF=0, NELM electronic SC-steps will always be performed.
Mind: In most cases the convergence speed is exponential. So if you want the total energy significant to 4 figures set EDIFF=. There is no real reason to use a much smaller number.
Related Tags and Sections
Example Calculations using this Tag
bandgap of Si in GW, bandstructure of SrVO3 in GW, beta-tin Si, cd Si volume relaxation, CO on Ni 111 surface, collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation, dielectric properties of Si, dielectric properties of SiC, H2O vibration, graphite interlayer distance, graphite MBD binding energy, graphite TS binding energy, liquid Si, Ni 100 surface relaxation, Ni 111 surface high precision, NiO, NiO LSDA+U, vibrational frequencies of CO on Ni 111 surface