[Wien] mBJcalculation

[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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