Questions tagged [self-consistent-field]
For questions related to performing calculation using the self consistent field (SCF) algorithm, for example Hartree-Fock and Kohn-Sham Density Functional Theory.
4 questions with no upvoted or accepted answers
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Handling multiple self-consistent solutions with DFT+U
It is well-established that within the DFT+U framework, one can achieve several self-consistent solutions with greatly varying energies for the same exact magnetic ordering. In 2010, Meredig et al. ...
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May I change the ICntrl variable in Gaussian 16?
Ive been trying to do energy calculations under the influence of a perturbative field with the BLYP and B3LYP functionals. Using the following input files:
BLYP:
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Discrepancy between Force Convergence in Geometrical Optimization and SCF Calculation in VASP: Reasons and Troubleshooting Suggestions
During a geometrical optimization of ions and lattice parameters in VASP, the forces acting on atoms were minimized to less than 0.01 eV/Å. However, when performing the subsequent self-consistent ...
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static self-consistent calculations
How is the static self-consistent calculations different from standard self consistent field calculations? Please also explain this in context of other type of calculations e.g. single shot.
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