Apr 7, 2022 · EDIFFG defines the break condition for the ionic relaxation loop. When EDIFFG is positive, the relaxation is stopped when the change of the total energy is ...
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Nov 15, 2023 · EDIFF specifies the global break condition for the electronic SC-loop. EDIFF is specified in units of eV.
May 15, 2019 · The best option in my experience is using an energy convergence criterion (to start from): set to EDIFFG=1E-6 or lower, with EDIFF=EDIFFG/10.
Sep 17, 2010 · When the energy is converged the force is still 0.09 eV/ang or more. And EDIFFG=-0.01 is accepted considering force as convergence.
May 26, 2021 · In general I would advise to set EDIFFG to a negativ number which converges the forces not the energies. E.g. EDIFFG = -0.01 for maximal forces ...
EDIFFG defines the break condition for the ionic relaxation loop. If the change in the total (free) energy is smaller than EDIFFG between two ionic steps ...
Duration: 5:16
Posted: Apr 15, 2024
Posted: Apr 15, 2024
Same applies for the EDIFFG tag (converged at 33rd IONIC step) which is also not satisfied. Yet, the calculation is shown to converge.
Mar 8, 2011 · The endpoint images are fully minimized using EDIFF=1.E-04 and EDIFFG=-0.02. But the Vasp TSTtools say “these modifications to the force mean that the energy ...
Nov 2, 2022 · I've found the nonlocal vdW-DF functionals (described here in the VASP Wiki) to be much more difficult to converge to similar levels of accuracy.