Nov 27, 2023 · NELMDL ... Description: NELMDL specifies the number of non-self-consistent steps at the beginning. If the orbitals are initialized using a random number generator ...

Jun 20, 2024 · Description: NELM sets the maximum number of electronic SC (self-consistency) steps. Normally, there is no need to change the default value: if the self- ...

Jun 10, 2024 · Algorithm: Uses a simple approach scaling the number of divisions along each reciprocal lattice vector proportional to its length. Parameters: structure ( ...

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 ...

Jul 4, 2024 · Atomic Simulation Environment: A Python library for working with atoms.

Oct 18, 2023 · I am currently running a fairly large system (NELECT>7400) on the OpenACC GPU port of VASP 6.4.1 on 16 Nvidia A100 GPUs: 4 GPUs x 4 nodes (NCSA Delta 4-Way ...

Sep 20, 2023 · TRUE. NELM = 200. NELMDL=-10. NELMIN = 5. LMAXMIX=4. I have also tried to initialize only the Ni atoms with a magnetic. moment (MAGMOM=72*5. 64*0.), but this ...

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