Hi,
In compound ABC, A atoms and B atoms are at the same position, and half occupied.
How to write the position information in input file?
Best，
Ma ZJ
How to deal with fractional occupation ?
Moderator: bguster
Re: How to deal with fractional occupation ?
The simple but very approximate way is to use the Virtual Crystal Approximation: see input variable mixalch and related variables. I think this approach is only allowed in abinit with norm-conserving pseudopotentials, not with PAW. The more "realistic" approach but more time-consuming is to make a supercell of your structure and simply populate sites by hand with the different atoms in the right ratio.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Re: How to deal with fractional occupation ?
jzwanzig wrote:The simple but very approximate way is to use the Virtual Crystal Approximation: see input variable mixalch and related variables. I think this approach is only allowed in abinit with norm-conserving pseudopotentials, not with PAW. The more "realistic" approach but more time-consuming is to make a supercell of your structure and simply populate sites by hand with the different atoms in the right ratio.
Thank you for your advice.