Editing Hybrid functionals

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=Hybrid functional theory=

tbd 

=Implementation=

==VASP== 

* For [all] hybrid functional calculations, set: 
  LHFCALC = .TRUE.
 

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(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: 
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