Apr 7, 2022 · NELMIN specifies the minimum number of electronic self-consistency steps. It is rarely necessary to change the value of the NELMIN tag.
NELMIN gives the minimum number of electronic SC steps. Generally you do not need to change this setting. In some cases (for instance MD's, or ionic relaxation) ...
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Jun 20, 2024 · NELM sets the maximum number of electronic SC (self-consistency) steps. Normally, there is no need to change the default value.
NELMIN = Min electronic relaxation steps that should be done between each ionic (geometric) update. EDIFF = Stopping criteria for ELM (electronic ...
Nov 20, 2018 · NELMIN = 8 # do a minimum of four electronic steps. EDIFF ... He was using an older version of VASP, so I had to change a few parameters.
In the case of VASP, the calculations for the finite displacement method can be proceeded just using the POSCAR-{number} files as POSCAR of VASP calculations.
Dec 27, 2020 · A few tips to accelerate your VASP calculations, if you're dealing with a large system and precision is not your primary concern.
Aug 6, 2024 · I am relaxaing the structure under 800 ∘ C and different pressure. I only want to set the pressure/force along the z axis; rather than x and y axes.
Jan 22, 2024 · I have been trying to do Piezoelectric and Elastic calculations for my system in VASP, and i ended up with this error. ... NELMIN = 6 EDIFF = ...
This can be done by performing a few static calculations with varying AMIX and BMIX parameters and do determine the one leading to the fastest convergence.