Hi,
your Bi rpaw of 1.6 is really small. I have been playing with rhombohedral BiFeO3 to try to find ways to help you, and am using rpaw for Bi of 2.40, 2.15 for Fe, and 1.45 for O. These give no overlaps. I am still having trouble with the Fe PAW set (the transition metals are always difficult), I will send you all my files in a couple of days for you to use as starting points and to compare to your own work.
polarization by lda+u and paw pseudopotention
Moderator: bguster
Re: polarization by lda+u and paw pseudopotention
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: polarization by lda+u and paw pseudopotention
Hello professor jzwanzig,
Thankyou for your kindness. could you please send me your input files for pseudopotentials of Bi.Fe.O with your rpaw?
Best wishes.
Thankyou for your kindness. could you please send me your input files for pseudopotentials of Bi.Fe.O with your rpaw?
Best wishes.