[QE-users] LDA+U U value calculation

Leo Yang 121076797 at qq.com
Tue Oct 22 12:32:10 CEST 2019


Dear QE users,
  
 I am using QE-6.4.1. I need to apply LDA+U to the eigenvalue calculation of the transition metal oxide(Mo8O26). There is parameter Hubbard_alpha used for calculate the U value. But I don't know the detailed procedures to obtain U value. It will be very appreciated if someone can give me any clue. Thank you.
  
  
 Best wishes
 Yang Zhou
  
  
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