[Wien] a doubt from threads in case.InM

[fatima DFT]

Thank you very much Sir.
I feel relax now.
I did a heavy calculation using 0.0. 0.0 0.0 0.0 instead of 0.0. 0.0 0.0 1.0

So I was worried to repeat the calculation by fixing the position with 0.0.
0.0 0.0 1.0.

On Thu, Aug 3, 2017 at 8:31 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> 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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