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
<[email protected] <mailto:[email protected]>> 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:[email protected]>
*Sent: *Thursday, November 12, 2020 10:34 AM
*To: *[email protected]
<mailto:[email protected]>
*Subject: *[QE-users] Incorrect identification+generations of
atoms in specialpositions (space_group options used).
I
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José C. Conesa
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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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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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