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
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*From: *Michal Husak <mailto:michal.hu...@vscht.cz>
*Sent: *Thursday, November 12, 2020 10:34 AM
*To: *users@lists.quantum-espresso.org
<mailto:users@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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