[Wien] Question about mbj

[Peter Blaha]

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
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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
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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