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Re: [abinit-forum] How to set the xred of the Zn(CN)2?

From: "Razvan Caracas" <razvan.caracas@uni-bayreuth.de>
To: forum@abinit.org
Cc: hydeng2007@gmail.com
Subject: Re: [abinit-forum] How to set the xred of the Zn(CN)2?
Date: Mon, 28 May 2007 10:12:14 +0200 (CEST)

Dear Kim,

The N and C atoms are on the same position with 50% probability for
occupancy (=the "0.5" in this list):

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)

This increases the symmetry with respect to the ordered phase which has a
lower symmetry.

You should use supercells or maybe alchemical pseudopotentials ...

Good luck!
Razvan

Re: [abinit-forum] How to set the xred of the Zn(CN)2?, Razvan Caracas, 05/28/2007