Hi every body
Can you tell me please how could I calculate U and J parameters for different cell parameters in order to use them in LDA+U calculation.
Thank you in advance.
LDA+U parameters
Moderator: bguster
Re: LDA+U parameters
The new production version 6.4.1 has the capability to compute U and J, here's the relevant quote from the release notes:
The capability to compute the U or J values, within the LDA+U (or GGA+U) approach (with PAW, also spin-polarized),
according to the method of Coccocioni and De Gironcoli, is available in production.
Input variable : macro_uj, pawujat, pawujv, and pawujrad.
Automatic tests : Tv5#38, 39, 40, Tv6#41
Work by D. Adams, with B. Amadon
The capability to compute the U or J values, within the LDA+U (or GGA+U) approach (with PAW, also spin-polarized),
according to the method of Coccocioni and De Gironcoli, is available in production.
Input variable : macro_uj, pawujat, pawujv, and pawujrad.
Automatic tests : Tv5#38, 39, 40, Tv6#41
Work by D. Adams, with B. Amadon
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