[Wien] Regarding mBJ- GGA calculation

[delamora]

lo que pasa es que mandaste en doble página y yo solo veía la izquierda.

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de delamora <delamora at unam.mx>
Enviado: domingo, 14 de junio de 2015 10:57 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Regarding mBJ- GGA calculation


mBJ is a potential and not a functional, so it is very clumsy; Ef has to be in the gap, and you cannot make any changes;

If you run without mBJ

        runsp -so -orb

then in the mBJ run you have to run the same

        runsp -so -orb

and for example you cannot change the Hubbard U value

When I say clumsy I mean that as far as you obey these conditions it gives good results

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Vijeta Singh <vijetasingh19 at gmail.com>
Enviado: domingo, 14 de junio de 2015 07:43 a. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] Regarding mBJ- GGA calculation

Dear WIEN2k users
I am using WIEN2k 13.1 version. I have some doubts regarding mBJ- GGA calculation.
(i)  If we include SOC for a well converged cubic system, mBJ-GGA fails towards convergence. A crash is seen in the second iteration in the LAPW0 part. However, for simple GGA it worked fine with the prescription "runsp -s lapw1" .I am aware of the problem being posted on the mailing list, but couldnt find it of much help.

(ii) what would be the difference in the following 2 calculations
    (a) first GGA is done, then mBJ followed by SOC
    (b) first GGA done, then SOC and then followed by mBJ
do we expect similar results in total energy, magnetic moments, band structure etc etc in these two calculations?
Thanking you
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