[Wien] Question about mbj

[Dr. K. C. Bhamu]

Thanks Prof. Peter,
Yes, I should increase the suggested parameters and I always do that.
This is just for a test case so I kept default parameters.
regards
Bhamu


On Wed, May 8, 2019 at 6:56 PM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Your request is anyway not meaningful.
>
> Increase RKMAX, GMAX and the IFFT factors in case.in1/2/0.
> Increase Lvns (in1) to 6.
>
> This will change the gap much more ....
>
> On 5/8/19 9:55 AM, Dr. K. C. Bhamu wrote:
> > Dear Dr. Tran,
> >
> > I tested two different approaches for mBJ+SO  mentioned at [1]
> > In the present case the ground state energy differed by an amount
> > 0.00062938Ry and the band gap by a number 0.001eV which is as per the
> > difference in the :ENE.
> >
> > I know this difference is negligible and can be ignored but could you
> > please make any comment on it, why this difference occurred?
> >
> > I did the calculation in Wien2k_18.2, i5 machine with
> > composer_xe_2015.0.090 ifort and CC compiler.
> > The system is binary and no RLO.
> > pbe then mbj with -SO
> > TOTAL ENERGY IN Ry =       -43189.10920210
> > GAP =  0.006765 Ry =     0.092 eV
> >
> > pbe followed by  mbj and then followed by scf with -SO
> > TOTAL ENERGY IN Ry =       -43189.10857272
> > GAP = 0.006866 Ry =     0.093 eV
> >
> > *mBJ parameters:*
> >   -1.200000000000000E-002
> >     1.02300000000000
> >    0.500000000000000
> >
> > *case.inso*
> > WFFIL
> > 4  0  0                 llmax,ipr,kpot
> > -10  1.9                Emin, Emax
> >      0 0 1                           h,k,l (direction of magnetization)
> >   0                       number of atoms with RLO
> > 1 2      number of atoms without SO, atomnumbers
> >
> > *scf information*
> > rkmax=7, PBE, mesh size 10 10 10 (shifted, however no change with
> > shifted or non-shifted k-mesh).
> > -ec 0.0001 -cc 0.001
> >
> > [1]
> >
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18427.html
> >
> > regards
> > Bhamu
> >
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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