Dear Prof. S. Baroni, Thank you very much for your prompt help. With best regards, Tuoc Vu
On Sat, Jun 8, 2019 at 9:12 PM Stefano Baroni <[email protected]> wrote: > Freeze Ga d electron in the core, as it is done in most pseudo-potentials > currently in use. No virtual-crystal approximation is applicable to atoms > that have different occupied shells. This is *NOT* the case for Ga and Al, > which are amongst the pairs of elements for which the VGA makes the most > sense. The CVA is conceptually totally agnostic of the XC functional in > use. If you have reliable PP'S of two isovalent elements, you can mix them > independently of the XC functional used to construct them. HTH — Stefano > > On 8 Jun 2019, at 12:57, Tuoc Vu N. (HUST) <[email protected]> > wrote: > > Dear QE experts, > How can we generate the pseudo-potential (by virtual.x distribution of > Quantum Espresso) to simulate properties of random miscible alloys such > as AlxGa1-xN as the specific system of interest. > The valence configuration of Alluminium and Gallium is different (with > and without d electron) so I've met a false. How can I solve it. > Further, is is possible that wit QE we could use VCA with the *PBEsol* > exchange-correlation (xc) functional then (if it is possible? ) use VCA > with the TB09-MGGA xc-functional for bandstructure derived calculation. > Is any references? > Many thanks and regards, > Tuoc Vu > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > — > Stefano Baroni - Trieste — http://stefano.baroni.me > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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