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[abinit-forum] symmetry

From: farah marsusi <fmarsusi@yahoo.com>
To: forum@abinit.org
Subject: [abinit-forum] symmetry
Date: Wed, 22 Apr 2009 00:21:35 -0700 (PDT)
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Dear all,

I know the initial symmetry of the system (Td), but do not know what is the final symmetry after let the system to relax by ionmov=3. The symmetry of the system after relaxation is again Td, if I do not define the nsym of the system in the input file.

I repeated the problem with the GAUSSIAN package, and did not impose to system to hold its symmetry during relaxation. The final symmetry of the system was C1.

If I enter the command nsym=8 (relates to C1 symmetric) with its corresponding symrel in abinit input file the final geometry of abinit will be the same as GAUSSIAN.

Is it anyway I can understand abinit to find final symmetry of the system by itself.

Best wishes,

Farah

[abinit-forum] symmetry, farah marsusi, 04/22/2009
- Re: [abinit-forum] symmetry, Anglade Pierre-Matthieu, 04/24/2009
- <Possible follow-up(s)>
- Re: [abinit-forum] symmetry, fmarsusi, 04/24/2009
- Re: [abinit-forum] symmetry, farah marsusi, 04/24/2009
  - Re: [abinit-forum] symmetry, matthieu verstraete, 04/25/2009