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- From: Sophie Green <us_sophie.green@yahoo.com>
- To: forum@abinit.org
- Subject: symmetry in GW calculations
- Date: Sun, 23 Mar 2008 03:22:56 -0700 (PDT)
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I am a new user to Abinit. I looked through the tutorial. I want to
calculate band gap with GW. I gave the conventional unit cell parameters
(acell) and rprim, also the atomic positions. But the output file shows
that the space group is monoclinic (P2_1/c). But it should be
orthogonal (cmca). I don't know why the space group is wrong. Will this cause
mistake in the following calculations?
Besides, If the point I want to calculate in GW is nonspecific point,
what should I do to conclude this point in KSS calculation?
If anyone has this experience, please instruct me. Thanks in advance.
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- symmetry in GW calculations, Sophie Green, 03/23/2008
- Re: [abinit-forum] symmetry in GW calculations, Anglade Pierre-Matthieu, 03/24/2008
- Re: [abinit-forum] symmetry in GW calculations, Sophie Green, 03/25/2008
- Re: [abinit-forum] symmetry in GW calculations, Anglade Pierre-Matthieu, 03/25/2008
- Re: [abinit-forum] symmetry in GW calculations, Sophie Green, 03/25/2008
- Re: [abinit-forum] symmetry in GW calculations, Anglade Pierre-Matthieu, 03/24/2008
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