EDIFF
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
Alpha-AlF3, Alpha-SiO2, 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, Constrained MD using a canonical ensemble, Constrained MD using a microcanonical ensemble, Constraining the local magnetic moments, Determining the Magnetic Anisotropy, dielectric properties of Si, Dielectric properties of Si using BSE, dielectric properties of SiC, Equilibrium volume of Si in the RPA, Estimation of J magnetic coupling, graphite interlayer distance, graphite MBD binding energy, graphite TS binding energy, H2O vibration, Including the Spin-Orbit Coupling, liquid Si, Model BSE calculation on Si,Ni 100 surface relaxation, Ni 111 surface high precision, NiO, NiO GGA+U, NiO HSE06, NiO LSDA, NiO LSDA+U, Relaxed geometry, Si HSE bandstructure, Standard relaxation, TS search using the Improved Dimer Method, TS search using the NEB Method, Vibrational Analysis of the TS, vibrational frequencies of CO on Ni 111 surface