Hybrid functionals
go back to Main Page, Group Pages, Núria López and Group
This page is under edition, it may not make sense yet :) (feel free to ask, if you have questions)
Hybrid functional theory
tbd
Implementation
VASP
- For [all] hybrid functional calculations, set:
LHFCALC = .TRUE.
(...)
(...)
(see also: https://cms.mpi.univie.ac.at/wiki/index.php/Specific_hybrid_functionals)
Install the full 'Demeter' package, that includes the 'Athena' program. It only works well in Windows 64-bits. https://bruceravel.github.io/demeter/
Quantum Espresso
For each structure you want to analyze:
- Create a folder.
- Put the VASP output in that folder.
- Convert the structure to a .cif file.
- Convert the .cif to feff.inp using this page: http://millenia.cars.aps.anl.gov/webatoms/. If that page is offline, open Artemis (part of Demeter package), file, open project or data, pick your cif file.
- In the webatoms page or in Artemis, select the edge, select feff6_element style, and select the atom that will be the center of the analysis. In Artemis, clic in "Run Atoms". It will generate a file that contains something like this:
(...)