* Bon, Marta <marta....@empa.ch> [2018-06-06 09:12:47 +0000]:
> Dear Wien2k users and developers,
>
> I would like to calculate the electron localization function (ELF), after
> having performed a PBE+U calculation with Wien2k.
> Is it possible (with lapw0)?
> If yes, can someone show me the case.in0 file for that?
>
Marta,
Check the critic2 code. It can read wien2k data and performing QTAIM
related analysis of the electron density, the elf function and more.
The code is freely available. My signature provides you related
information. Current critc2 maintainer is Alberto Otero-le-la-Roza.
Cheers,
Víctor Luaña
--
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! Dr.Víctor Luaña, in silico chemist & prof. ! and owner of his silences.
! Departamento de Química Física y Analítica !
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