Calculating the effective U in APW methods. NiO

 

Georg K. H. Madsen and Pavel Nov ́ak

(Dated: June 19, 2007)

The following is an example of how to calculate the effective U following the prescription of ref.[1]. The followingsteps are described

•generating a supercell

 •modifying the input files

  •Perform the two SCF calculations

•calculating the Ufrom the values in the scf file.

To  read more click on the link below:

http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf