forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

How to set the xred of the Zn(CN)2?

From: "Kim Allen" <hydeng2007@gmail.com>
To: "forum@abinit.org" <forum@abinit.org>
Subject: How to set the xred of the Zn(CN)2?
Date: Mon, 28 May 2007 14:52:40 +0800
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:mime-version:content-type; b=ah66BLmLTwdeaWPEMOEKNPCsBxsCcDlS3BH0UoQWJZ6fUxVXThgrZ0DReLHNpcSe5O1Em11yp018Cv6vvVogTCohKsaW4SsHJ1j2nzhVW2oElU8kPPZ7squROJkEdQSl3SCIF3UfbDQ4d0ryCqujRSgOQf2d9ICQSuuGV1Vmb5A=

Dear Abiniter,

The Wyckoff position of Zn(CN)2 is as following:

---------------------------------------------------

Atom #   OX   SITE      x           y           z           SOF      H        ITF(U)
Zn   1 +2    2 a   0.25        0.25        0.25           1.         0       0.0510(3)
N    1 -3    8 e   0.05587(19) 0.44413(19) 0.05587(19)    0.5        0       0.0603(6)
C    1 +2    8 e   0.05587(19) 0.44413(19) 0.05587(19)    0.5        0       0.0603(6)

------------------------------------------------

From the above Wyckoff position, we can find that the N atom and the C atom have the same Wyckoff coordinate, which bring me into trouble. How to set the Xred of the N atom and the C atom?When I set the 4 N atoms and 4 C atoms at the 8e postion, the calculated SG(space group) is not 224. What's wrong with me?

Thanks!

Kim Allen

How to set the xred of the Zn(CN)2?, Kim Allen, 05/28/2007
- Re: [abinit-forum] How to set the xred of the Zn(CN)2?, Masayoshi Mikami, 05/28/2007
- Re: [abinit-forum] How to set the xred of the Zn(CN)2?, Sharat Chandra, 05/29/2007