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- Projector-augmented-wave formalism (category Pages with math render errors)at/wiki/restbase/vasp.at/v1/":): \varepsilon _{\alpha } referring to the reference energy. The pseudo orbitals are expanded in the reciprocal space using...12 KB (3,160 words) - 07:00, 6 September 2024
- Bayesian error estimations. Simply put, if the error is above a certain threshold another ab-initio calculation is performed and the reference energy and...11 KB (1,410 words) - 13:19, 24 January 2025
- Best practices for machine-learned force fields (section Retraining with re-selection of local reference configurations)satisfactory number of local reference configurations is found (i.e. until the matching errors stop decreasing as the number of local reference configurations increases)...62 KB (8,391 words) - 09:59, 18 December 2024
- If you use this algorithm, please cite reference in your publication in addition to the standard VASP reference. The LTMP2 calculation can simply be performed...5 KB (777 words) - 10:27, 19 July 2022
- algorithms, please cite the corresponding reference in your publication in addition to the standard VASP reference. Both LTMP2 as well as stochastic LTMP2...5 KB (503 words) - 10:20, 19 July 2022
- INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop N...8 KB (1,280 words) - 20:52, 12 May 2023
- steps: Self-consistent electronic cycle with a core hole. Calculation of the dielectric function of the core electron with the band structure from the SCF run...8 KB (1,166 words) - 14:27, 4 March 2025
- out with exponentially suppressed errors, the analytical continuation Σ ( z ) {\displaystyle \Sigma(z)} of the self-energy can be determined with high...5 KB (1,474 words) - 06:31, 21 February 2024