Calculations of Solid Properties Using Wien2k Package
Would you like to react to this message? Create an account in a few clicks or log in to continue.

The use of LDA+U method for the antiferromagnetic structure of NiO

Go down

The use of LDA+U method for the antiferromagnetic structure of NiO Empty The use of LDA+U method for the antiferromagnetic structure of NiO

Post by Algerien1970 Fri 22 May - 0:53

The antiferromagnetic structure of NiO consists of two non equivalent Ni ( Ni1 and Ni2 ) atoms . For that, the U parameter is applied for these two atoms.

Thus, the two files needed for the method are below :

NiO_AF_LDA.indm


NiO_AF_LDA.inorb


The struct and inst files for the antiferromagnetic structure of NiO are below :

NiO_AF_LDA.struct

NiO_AF_LDA.inst
Algerien1970
Algerien1970
Forum Manager
Forum Manager

Messages : 485
Date d'inscription : 2015-05-14

https://wien2k.forumalgerie.net

Back to top Go down

Back to top

- Similar topics

 
Permissions in this forum:
You cannot reply to topics in this forum