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- the VASP2WANNIER90 interface. Applicable in all cases (here applied for hybrids; for GW see Bandstructure_of_Si_in_GW_(VASP2WANNIER90) example). INCAR ##...16 KB (2,157 words) - 14:17, 14 November 2019
- - max(vband) Si_hybrids_gap.tgz Overview > bandgap of Si using different DFT+HF methods > MgO optimum mixing > fcc Ni DOS with hybrid functional > Si bandstructure...2 KB (346 words) - 09:24, 6 April 2022
- LHFCALC (category Hybrid functionals)whether a Hartree-Fock/DFT hybrid functional type calculation is performed. If one does not specifically request a particular hybrid functional (see AEXX, ALDAX...2 KB (262 words) - 08:29, 18 October 2023
- AEXX (category Hybrid functionals)Hartree-Fock-type/hybrid-functional calculation. ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, List of hybrid functionals, Hybrid functionals:...1 KB (38 words) - 08:28, 18 October 2023
- List of hybrid functionals (category Hybrid functionals) (section Range-separated hybrid functionals)of the existing hybrid functionals can be used. Examples of INCAR files are shown below. Since VASP.6.4.0 it is possible to use hybrid functionals that...4 KB (592 words) - 08:58, 16 May 2024
- The hybrid functionals can be categorized into two types: unscreened and range-separated (i.e., screened), as described in more details below. Note that...13 KB (2,857 words) - 12:25, 19 October 2023
- AGGAC (category Hybrid functionals)in a Hartree-Fock/DFT hybrid functional. AEXX, ALDAX, ALDAC, AGGAX, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism...1 KB (57 words) - 11:12, 7 February 2024
- ALDAC (category Hybrid functionals)in a Hartree-Fock/DFT hybrid functional. AEXX, ALDAX, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism...1 KB (58 words) - 10:22, 7 February 2024
- HFSCREEN (category Hybrid functionals)AEXX, ALDAX, ALDAC, AGGAX, AGGAC, LTHOMAS, LRHFCALC, List of hybrid functionals, Hybrid functionals: formalism Examples that use this tag...976 bytes (79 words) - 11:50, 19 October 2023
- select the version that was available in vasp.5, select "Old VeryFast". hybrid functionals are not supported for ALGO=VeryFast. The algorithm can be combined...8 KB (969 words) - 07:08, 20 October 2023
- AGGAX (category Hybrid functionals)in a Hartree-Fock/GGA hybrid functional. AEXX, ALDAX, ALDAC, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism...1 KB (57 words) - 17:25, 14 February 2024
- other choices, e.g., local-density-approximation (LDA) or hybrids, are possible as well. For hybrid functionals, we suggest carefully considering the caveats...22 KB (3,728 words) - 14:36, 20 February 2024
- ALDAX (category Hybrid functionals)in a Hartree-Fock/DFT hybrid functional. AEXX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism...1 KB (58 words) - 17:25, 14 February 2024
- projector-augmented-wave formalism, phonons, machine learning force fields, hybrid functionals, GW approximation, etc. Calculation setup Installation, input...9 KB (29 words) - 13:21, 19 March 2024
- AMGGAX (category Hybrid functionals)Hartree-Fock/DFT hybrid functional (possible since VASP.6.4.0). AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAC, LHFCALC, List of hybrid functionals, Hybrid functionals:...994 bytes (64 words) - 17:29, 14 February 2024
- AMGGAC (category Hybrid functionals)correlation in a Hartree-Fock/DFT hybrid functional. AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, LHFCALC, List of hybrid functionals, Hybrid functionals: formalism...863 bytes (58 words) - 08:30, 18 October 2023
- effects and can be based on the ground-state electronic structure in the DFT, hybrid-functional or GW approximations. To take into account the excitonic effects...13 KB (1,912 words) - 17:34, 7 February 2024
- PRECFOCK (category Hybrid functionals)highest accuracy, suggested for phonons PREC, ENCUT, List of hybrid functionals, Hybrid functionals: formalism Examples that use this tag...7 KB (796 words) - 09:12, 18 October 2023
- LIBXC1 (category Hybrid functionals)LIBXC for LDA, GGA and GGA-based hybrid functionals or METAGGA = LIBXC for meta-GGA functionals and meta-GGA-based hybrid functionals. Note that if one of...6 KB (876 words) - 13:18, 19 October 2023
- routine works properly even for HF and screened exchange type calculations and hybrid functionals. In this case, finite differences are used to determine the...4 KB (544 words) - 15:09, 2 February 2024