[Wien] A confirmation is needed about mbj+so

[fatima DFT]

Hello,

I just finished some calculation with PBE/PBE+SO/mBJ+SO.
I know that with mBJ we can not do force optimization.
I know how to do force optimization with -SO

I have done PBE+mBJ calculation
save_lapw -d case
initso_lapw and fixed position for some atoms and then
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).

As we know the standard process for the mBJ is:
1.init_mbj_lapw
2. run_lapw -i 1 -NI
3. save_lapw **
4. init_mbj_lapw
5. 0/1/2/3
6. run_lapw .......

So my second question:
If we do a general mBJ and then do -SO calculation after save_lapw in mBJ
directory then -so will be assumed from the step 6 only. What would be the
effect of step 2 "run_lapw -i 1 -NI" (that have been done in the case of
mBJ and the -SO assumed from step 6).
>From above two question, I am not able to find a proper way to follow
(mBJ)+(SO) or (mBJ+SO)

We can do in two ways if I understood it correctly,  first run an mBJ and
then do scf with -SO is different then doing mBJ+SO in a single scf step.
>From one we can relax the structure while from two we can not.

Hope I have framed this draft in detail and you will be able to understand
what I want to know.

Sincerely
Fatima
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