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[abinit-forum] Problem with space group

From: Sudhir Kumar Pandey <sk_pad@yahoo.com>
To: forum@abinit.org
Subject: [abinit-forum] Problem with space group
Date: Thu, 22 Jan 2009 18:07:40 +0530 (IST)
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Dear All,

I am trying to calculate the electronic structute of Sr2CoO4 using abinit 5.6.4. The space group of the compound is I4/mmm (No-139). However, the output file of is showing following mesaage

space group C2/m (# 12); Bravais mC (1-face-center monocl.)

I am attaching the input file for your perusal. The Wycoff positions are also given below

Sr (4e) (0,0,z), (0,0,-z) [z=0.3591]

Co (2a) (0,0,0)

O1 (4c) (0,0.5,0), (0.5,0,0)

O2 (4e) (0,0,z), (0,0,-z) [0.1596]

I would like to know the reason for this discrepancy.

Thanking you

Sudhir

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Attachment: Sr2CoO4.in
Description: Binary data

[abinit-forum] Problem with space group, Sudhir Kumar Pandey, 01/22/2009
- Re: [abinit-forum] Problem with space group, Xavier Gonze, 01/22/2009