[Wien] mBJcalculation

[Peter Blaha]

This is NOT the correct procedure !!!

after the   save_lapw, you should do another   init_mbj

And do NOT edit case.inm

Am 07.01.2017 um 06:39 schrieb Rajneesh Chaurasiya:
> Dear All,
> I want to optimize the double perovskite (A2BB'O6) system. So i used the
> GGA exchange correlation function and its optimized well and also
> calculate the properties. Since all we know that GGA generally
> underestimate the band gap value for semiconductor so i used Mbj
> exchange correlation to run the scf file again under the same standard
> parameter such as RKmax=7, Lmax=10, E parameter=0.3 and follow the above
> process gives below
> init_mbj_lapw
> run_lapw -i 1 -NI
> save_lapw pbe
> edit the file case.inm
> run_lapw -i 100
>
> after running few iteration its gives the QTL-B error
>
> if some one have answer of this question please let me know..
>
> Thank you all
>
>
>
> --
> Thanks & Regards
> Rajneesh Chaurasiya
> Research Scholar
> IIT Jodhpur, India
> Mob. No. +91-9584499697
>               +91-7610950803
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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