[Wien] Query regarding structure optimization

[shamik chakrabarti]

Thank you Sir. Your advice will be helpful.

With regards ,

On Sun, Jun 21, 2020, 12:50 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> YES ! Force optimization is MUCH more important than anything else.
> Lattice parameters are usually well known from experiment (and more
> accurate than DFT), but atomic positions are often NOT well known
> experimentally.
>
> Exception: Some structures like NaCl have "fixed positions by symmetry".
> So you have to find out yourself, if you have forces.
>
> How to do:   Simply edit optimize.job and activate the -min switch in
> the run_lapw line.
>
> ad 2): If your minimum is close enough to one of your relaxed structures:
> no
> However, whenever you change a,b or c, do a force optimization.
>
> On 6/21/20 9:01 AM, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> >         I have two queries;
> >
> > (1) Should we have to do force minimization *simultaneously* for each
> > step (a) V optimization, (b) c/a optimization, (c) b/a optimization for
> > a orthorhombic crystal?
> >
> > (2) After a, b, c optimization should we have to do force minimization
> > again? (I think yes!)
> >
> > with regards,
> >
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
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>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
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