Dear Abdeslam
In principle everything is possible, and you can build your own
functional easily by putting together pieces of functionals already
coded inside QE or imported through libxc (if you want to "create" a
brand new functional you must have it hardcoded somewhere, instead),
by defining them using the input_dft and exx_fraction variables, as
specified into Modules/funct.f90. But given the abundance of
functionals for all purposes, you should have a very good reason to do
this, that you have to explain to the community if you want to publish
work done using your own patchwork functional, and you should
extensively test your setup before doing serious work.
HTH
Giuseppe
Quoting Abdeslam Houari via users <users@lists.quantum-espresso.org>:
Hello,
In the hybrid functionals (PBE0, HSE06 ..etc ), a part of the PBE
exchange (25%) is replaced by the EXX (Fock term). For example in
HSE06, the functional reads :
E(HSE06)xc = 1/4E(Fock,S)x + 3/4E(PBE,S)x + E(PBE,L)x + E(PBE)c
In principle, it is possible to use any DFT functional and not only
PBE in the formula. What about using HSE06 with PBEsol ? is it
possible in QE ?I can also ask why not to extend HSE06 with meta-GGA
(TPSS or SCAN) instead of PBE ?
Best regardsAbdeslam
=====================================
Abdesalem HOUARI
-------------------------------------------------------------------------------------------
Department of physics, Theoretical Physics Laboratory
University of Bejaia-06000. Algeria.
E-mail: abdeslam.hou...@univ-bejaia.dz & habds...@yahoo.fr
https://sites.google.com/site/houariabdeslam/homepage
=======================================
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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