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

[Paolo Giannozzi]

On Thu, Nov 12, 2020 at 1:34 PM José Carlos Conesa Cegarra <
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 <Michal.Husak at vscht.cz>
> *Sent: *Thursday, November 12, 2020 10:34 AM
> *To: *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
>
> _______________________________________________
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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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