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

[José Carlos Conesa Cegarra]

Dear all,

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?

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

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