[QE-users] Incorrect identification+generations of atoms in specialpositions (space_group options used).

[José C. Conesa]

Thanks, Paolo. I will try whay you say. Still, a similar thing might 
happen with other structures... I will try to tweak the last decimal(s), 
if I see any problem.

El 12/11/2020 a las 17:50, Paolo Giannozzi escribió:
> On Thu, Nov 12, 2020 at 1:34 PM José Carlos Conesa Cegarra 
> <jcconesa at icp.csic.es <mailto:jcconesa at icp.csic.es>> wrote:
>
>     Last 11th of september I sent a similar question, but the answer,
>     provided by Paolo Giannozzi, did not clarify much. I can say that
>     in that occasion I was using qe-6.5. Should I use qe -6.6?
>
>
> not necessarily so: the Wyckoff machinery is unchanged since two 
> years, to the best of my knowledge. Instead you should have read my 
> unclear answer again, or just the last sentence: /I suspect that one 
> or more of the Ge positions are not exact Wyckoff positions but very 
> close to them/, and verified it. There are just three Wyckoff Ge 
> positions, and since atomic positions are expanded in the order they 
> are provided, the problematic one seems to be the second:
>   Ge       0.00000   -0.49511   -0.50488
> that looks almost like (0,-x,x). Almost. With 0.00000 -0.49511 
> -0.50489 you get 56 atoms. not 59.
>
> Paolo
> //
>
>     Regards,
>
>     José C. Conesa
>
>     El 12/11/2020 a las 11:30, Pietro Delugas escribió:
>>
>>     Hi
>>
>>      which version of the code are you using ?
>>
>>     with qe-6.6 using  your parameters I got two positions
>>
>>       site n. atom                  positions (alat units)
>>
>>              1           Zn tau(   1) = (   0.4873906   2.5406690
>>     1.4472625  )
>>
>>              2           Zn tau(   2) = (   0.3343454   0.8468897
>>     0.4736359  )
>>
>>     With alat = 11.5468  a.u.
>>
>>     alat = 11.5468  a.u.
>>
>>     ibrav=-12
>>
>>     hope it helps
>>
>>     greetings  - Pietro
>>
>>     Sent from Mail <https://go.microsoft.com/fwlink/?LinkId=550986>
>>     for Windows 10
>>
>>     *From: *Michal Husak <mailto:Michal.Husak at vscht.cz>
>>     *Sent: *Thursday, November 12, 2020 10:34 AM
>>     *To: *users at lists.quantum-espresso.org
>>     <mailto:users at lists.quantum-espresso.org>
>>     *Subject: *[QE-users] Incorrect identification+generations of
>>     atoms in specialpositions (space_group options used).
>>
>>     I
>>
>>
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>
>     -- 
>     José C. Conesa
>     Research Professor
>     Instituto de Catálisis y Petroleoquímica, CSIC
>     Marie Curie, 2; Campus de Cantoblanco
>     28028 Madrid (Spain)
>     Telef. +34 915854766
>
>     _______________________________________________
>     Quantum ESPRESSO is supported by MaX (www.max-centre.eu
>     <http://www.max-centre.eu>)
>     users mailing list users at lists.quantum-espresso.org
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>
>
>
> -- 
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
> _______________________________________________
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-- 
José C. Conesa
Research Professor
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. (+34)915854766

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