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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.
Nov 27, 2023 · Description: NELMDL specifies the number of non-self-consistent steps at the beginning. If the orbitals are initialized using a random number generator (the ...
Oct 18, 2024 · Analyzing transition states · Setting IBRION = 40 , you can start from a transition state and monitor the energy along an intrinsic-reaction coordinate (IRC).
Missing: Nelmin | Show results with:Nelmin
Jun 10, 2024 · However, restarting from a converged hybrid calculation can result in premature stopping. This can be counteracted by setting the NELMIN tag to a higher value.
Oct 17, 2024 · By electronic minimization we denote the process of determining the electronic ground state. Within the context of Hohenberg-Kohn-Sham density functional ...
Oct 18, 2024 · Description: Determines if the stress tensor is calculated and which ionic degrees of freedom are varied. For ISIF ≥ {\displaystyle \ge} {\displaystyle \ge} ...
Missing: Nelmin | Show results with:Nelmin
Oct 22, 2024 · ISMEAR determines how the partial occupancies f nk are set for each orbital. SIGMA determines the width of the smearing in eV.
Missing: Nelmin | Show results with:Nelmin
Oct 21, 2024 · Enforcing a minimum of electronic steps between each ionic step (NELMIN) converges forces efficiently. For simple bulk materials NELMIN = 4 is usually ...
Feb 10, 2024 · To run VASP in non-collinear spin mode (which is the case using spin-orbit corrections), you need to use the vasp_ncl executable as the wavefunctions will be ...
Apr 22, 2024 · VASP is a computer program for atomic scale materials modeling, eg electronic structure calculations and quantum-mechanical molecular dynamics, from first ...