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 ...
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.
Mar 10, 2024 · I've been working on SCF calculations using VASP, and I've noticed that even with the following INCAR settings, I'm not seeing eigenvalues close to 1 or 0 ...
Interface to VASP code. This interface makes it a bit easier to call VASP both for high-throughput calculations and for complex calculations involving more that ...
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 = ...
Apr 14, 2017 · Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.
Oct 21, 2019 · Anyone familiar with this error in VASP? I am calculating force sets on finite displacements generated by phonopy. My structure is TlNbO3 and ...
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