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Is space group determined only by these parameters?

From: "Kim Allen" <hydeng2007@gmail.com>
To: "forum@abinit.org" <forum@abinit.org>
Subject: Is space group determined only by these parameters?
Date: Wed, 28 Mar 2007 09:33:11 +0800
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Dear abinit user:

Is the parameter spgroup only determined by such parameters as rprim, ntypat, natom, typat and xred? I have given these parameters correctly in the input file, but the number of the space group in the output file isn't consitent with the XRD result. What's wrong with me?

How to construct a complicated compound? Which parameters should be given? Could someone give some advice?

Thanks!

Kim Allen

Is space group determined only by these parameters?, Kim Allen, 03/28/2007
- Re: [abinit-forum] Is space group determined only by these parameters?, Xavier Gonze, 03/28/2007