[Wien] A confirmation is needed about mbj+so

[fatima DFT]

Thank you Sir Dr. Tran for reply,
I still have some doubts.



> started min -j "run_lapw -ec xxx -cc xxx -fc x -i x"
>>
>> My first question:
>> Is the above process is okay, can we do that?
>> From above method, my band gap is in the reasonable agreement with
>> Experimental band gap (still optimization is going on).
>>
>
> Why are you executing initso_lapw since the option -so is not used?


I forgot to mention -so with above command.

The best is to do first a geometry optimization with a GGA like
> PBE or PBEsol and without SO. Then, at this optimized geometry
> (or at the experimental one if available) do the calculations that you
> want (GGA+SO, mBJ, mBJ+SO).
>

Okay, so my question is still need one more statment: I have done geometry
optimization with PBE then applied mBJ.

Then I have completed -SO calculation in the same directrity where I have
done mBJ. SO with min -j "run_lapw -so...." gave me accurate band gap while
-SO without "min -j" switch gave me overestimated band gap.

So my test says: SO with min -j "run_lapw -so *****" on a [PBE(opt
geometry) + mBJ] calculation is the right choice and this is mBJ+SO. In
this case we can do geometry optimization by fixing positions of some atoms.

In the second way where we do a geometry optimization with PBE/LDA and then
do mBJ+SO following below process:

save_lapw
initso_lapw
init_mbj_lapw
run_lapw -so -i 1 -NI (we may avoide -so here)
init_mbj_lapw
0/1/2/3
min -j "run_lapw -so -i 1........"  Insted of this step we need to do only
run_lapw -so ...... as mBJ ans -SO are about run in a single scf step and
we can not apply -fc on mBJ.

Sincerely

Ms. Fatima





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