[Wien] a doubt from threads in case.InM

[Laurence Marks]

Inlined

On Thu, Aug 3, 2017 at 9:49 AM, fatima DFT <fatimadft5 at gmail.com> wrote:

> Dear Prof. Peter, Oleg and Marks,
>
> I have two queries for case.inM
>
> First:
>
> I stuck on case.inM file where I want to fix the positions of the heavier
> atom for which I do not want to relax the structure.
>

A comment: fixing atoms does not do what people think, in general it does
not make the convergence of QM methods faster (it can for CG). The
convergence depends upon the number and density of the elastic eigenvectors
 (PORT) and the elastic-electronic system (MSR1a).

>
> In one thread Prof Peter
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03285.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=-6101yYtzjIzQWcsyC0Zc5AQTUAs08Rf0kz5Ifefu7I&e=>
> mentioned keeping 0 0 0 0 in the respective row of atom that I want to
> constrain. But this four zeros means the entire line should be zero
>
> 0.0 0.0 0.0 0.0   #Atom    1 Generated by pairhess   >>> Say it is for La
> atom.
>
> As per Prof Marks
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg12403.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=0fcEvAFHmpT7ZahxBQYrqD0Xr0DEsgKPFE0Nk-fLeLM&e=>and
> Prof. Oleg
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg01858.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=GJxC2Mi9-Fts6rULojSPz0X_acMQL2Oe5Ie7WXILcr0&e=>
>
> The only first three number should be zero
>
> 0.0 0.0 0.0 1.0   #Atom    1 Generated by pairhess
>
> Could you please clear my doubt that:
>
> How the results will differ if I will use "0.0 0.0 0.0 0.0   #Atom    1
> Generated by pairhess" instead of 0.0 0.0 0.0 1.0 ?
>

I am 99% confident that they are equivalent.

>
> Second:
>
> If I use "x pairhess" to generate the case.inM then does it copy the
> case.inM according to the structure files? I just tested it for two
> different structures and I saw two different kind of case.inM.
>

Yes, different structures with different symmetries have different symmetry
constrained sites so different case.inM.

>
>
> Thank you in advance
>
> regards
> Fatima
>



-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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