[Wien] A confirmation is needed about mbj+so

[tran at theochem.tuwien.ac.at]

As I said in my previous email, you can not do minimization
with SO (except if SO is switched off on atoms which are moving
in the unit cell). So, do not use "-so" with "min".


On Wednesday 2017-07-12 15:22, fatima DFT wrote:

>Date: Wed, 12 Jul 2017 15:22:33
>From: fatima DFT <fatimadft5 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] A confirmation is needed about mbj+so
>
>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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