[Wien] Fw

[Karima Karim]

--


Dear Wien2k users, 

 
I
 want to calculate the Antiferromagnetic for PrO2 I do these  steps :


I use the supercell ; I find 8Atom  (4Pr and 4O),init _lapw and in case. inst  I changed I make the  spin up and spin dn save (look the case .inst )and I continued I put Kgen 100 and I continued init_lapw   in the  end put  runsp-lapw,this method is correct



 case .inst  
Pr
Xe 4  
4, 3,2.0  N
4, 3,0.0  N
4,-4,0.0  N
4,-4,0.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N
Pr
Xe 4  
4, 3,0.0  N
4, 3,2.0  N
4,-4,0.0  N
4,-4,0.0  N
5, 2,0.0  N
5, 2,1.0  N
6,-1,1.0  N
6,-1,1.0  N
Pr
Xe 4  
4, 3,2.0  N
4, 3,0.0  N
4,-4,0.0  N
4,-4,0.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N
Pr
Xe 4  
4, 3,0.0  N
4, 3,2.0  N
4,-4,0.0  N
4,-4,0.0  N
5, 2,0.0  N
5, 2,1.0  N
6,-1,1.0  N
6,-1,1.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,2.0  N
2,-2,0.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,0.0  N
2,-2,2.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,2.0  N
2,-2,0.0  N
O
He 3  
2,-1,1.0  N
2,-1,1.0  N
2, 1,1.0  N
2, 1,1.0  N
2,-2,0.0  N
2,-2,2.0  N
****
*
thanks 
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