[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

[Rolando Larico Mamani]

Dear Prof. Blaha,

Thank you very much for your help.
I still have a doubt about it earlier.
Professor Blaha, when using LDA+U approximation, the results of the my
calculations for semiconductors materials are different if I use TETRA or ROOT.
Which one is correct?

Calculations with LDA+U approximation, the "ORB" using the density matrix of the
LAPWDM.
The subroutines that generate the density matrix are related directly to TETRA
in the LAPW2?
If they are related. How the they are related?

Thank you,

Rolando.

_______________________________________________
Rolando Larico Mamani
Departamento de Física dos Materiais e Mecânica
Instituto de Física, Universidade de São Paulo
Cidade Universitária CEP 05508-090
Caixa Postal 66318
São Paulo, SP, Brasil
e-mail: rlarico at if.usp.br


Citando Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> I have not used ROOT for several years!
>
> Use TETRA or TEMP. The choice between them is sometimes a matter of taste.
>
> Personally I prefer TETRA (since in principle it gives the correct
> occupation at T=0.
> However, it may require more k-points, ....
>
> TEMP definitely helps scf-convergence (the larger the broadening,
> e.g. > 0.020, the more it helps), but it may be dangerous since too
> large broadening leads to a "wrong" occupation and in magnetic systems
> the magnetic moment can be too small (or even vanish). Thus try to keep
> the broadening as small as possible (well below 0.010 ) and test it for
> your case and k-mesh.
>
> Rolando Larico Mamani schrieb:
> > Dear Prof. Blaha and Wien-users,
> >
> > I use a supercell of 72 atoms to my calculations of semiconductors (GaN), in
> > this case I use a few k's points (1 and 2) and in my case.in2c I use ROOT.
> > So, to an LDA+U calculation (U in Ga) is necessary to change for TETRA in
> > case.in2c?
> > Best regards,

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