[Wien] Constraining position in case.inM

[shamik chakrabarti]

Dear Prof. Blaha,

                  Thank you for your response. It will be very helpful. I
will execute the following steps.

(1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z)
which I want to remain fixed in case.inM
(2) remove file case.tmpM
(3) x pairhess
(4) run_lapw -min

I have another query;

If I want to vary only x coordinate while maintaining y & Z coordinate to
the same value of x, what should I do?

As an example in the desired structure, I want to have (x, x,x) & want to
vary the only x, what should be the process?

with regards,



On Sat, 27 Mar 2021 at 12:15, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Basically the steps are correct.
>
> Only for step (4): if min_lapw works well for your case, you may
> continue. However, remember that the recommended way to optimize
> positions is now:
> run_lapw -min
>
> Regards
>
> Am 27.03.2021 um 06:47 schrieb shamik chakrabarti:
> > Dear Wien2k users,
> >
> >                            If I want to keep some positions of atoms of
> > a primitive cell during force minimization should I follow the following
> > steps;
> > (1) put 0 by replacing 1 for the atoms (for all the coordinates x, y, z)
> > which I want to remain fixed in case.inM
> > (2) remove file case.tmpM
> > (3) x pairhess
> > (4) min_lapw
> >
> > Looking forward to your reply in this regard.
> >
> > with regards,
> > --
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
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>
> --
> --------------------------------------------------------------------------
> 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
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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