166 R-3m space group error

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sevket simsek
Posts: 18
Joined: Tue May 11, 2010 1:05 pm

166 R-3m space group error

Post by sevket simsek » Mon Nov 26, 2012 4:19 pm

Dear abinit user

I want to do ecut calculation of Bi2Se3, but Abinit give me an error message as following. Also I attached my input file.

Best regards...


chkinp: ERROR -
Atoms number 1 and 3 are located at the same point of the unit cell
(periodic images are taken into account).
Action: change the coordinate of one of these atoms in the input file.
Attachments
t33.in
input file
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maxim
Posts: 78
Joined: Wed May 19, 2010 1:17 pm
Location: Institute of Silicate Chemistry of Russian Academy of Sciences, Saint-Petersburg, Russia

Re: 166 R-3m space group error

Post by maxim » Mon Dec 17, 2012 10:04 am

Remove lines 31-34. Abinit will recognize spgroup automatically (if you entered all atoms to xred).

Best wishes, Maxim.
M.Yu. Arsent'ev
Institute of Silicate Chemistry of RAS
tikhonov_p-a@mail.ru
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