There are systems with formulas of the type MxNy where the x, y can take values non integer. In my case I have a Ni3Cr4.5 system where there is repeating unit forming a 1D chain of the type Ni3Cr3 while in every such unit there is a extra Cr ion (forming no bonds with this unit) with occupancy half (in crystallography this is the way to characterize sites that do not belong entirely to one unit cell).
Hope I made myself clear
-----Original Message----- From: comp-phys-alps-users-bounces@phys.ethz.ch [mailto:comp-phys-alps-users-bounces@phys.ethz.ch] On Behalf Of Matthias Troyer Sent: Monday, April 06, 2009 6:28 AM To: comp-phys-alps-users@phys.ethz.ch Subject: Re: [ALPS-users] Occupation factor
What do you mean by 0.5? how can you have half a site?
On 5 Apr 2009, at 20:03, Vassilis Tangoulis wrote:
Dear Matthias,
The occupation factor is regular.. (i.e. every unit cell there is 0.5 of a particular magnetic site!)
Regards,
Vassilis
-----Original Message----- From: comp-phys-alps-users-bounces@phys.ethz.ch [mailto:comp-phys-alps-users-bounces@phys.ethz.ch] On Behalf Of Matthias Troyer Sent: Sunday, April 05, 2009 11:49 AM To: comp-phys-alps-users@phys.ethz.ch Subject: Re: [ALPS-users] Occupation factor
Dear Vassilis,
is this occupation of 0.5 regular, in a pattern, or random?
Matthias
On Apr 5, 2009, at 10:03 AM, Vassilis Tangoulis wrote:
Dear Users,
Consider a system with different magnetic sites but the crystallographic occupation factor of some of them is less than 1.0 (lets say 0.5). How can we describe this in the lattices.xml file where we develop the unitcell?
Kind regards,
Vassilis
Vassilis Tangoulis Lecturer in Inorganic Chemistry Laboratory of Inorganic Chemistry, Department of Chemistry Aristotle University of Thessaloniki, 54124 Thessaloniki,GREECE Tel : +30 2310 997 676 Fax : +30 2310 997 738 Email: vtagkoul@chem.auth.gr =================================================================