[Wien] Tr : inst-correct

Mourad Karima mounirwienph at yahoo.fr
Sat Dec 1 00:22:13 CET 2012



Dear All
I'm studing a  8 atoms supercell of Antiferromgnetic ,all oxygen is nonmagnetic 

kgen in ferromagnetic is  1200 (47 point )
 for antiferromgnetic, How many points needed taken 

case.inst
Ce
Xe 4  
4, 3,1.0  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
Ce
Xe 4  
4, 3,1.0  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
Ce
Xe 4  
4, 3,1.0  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
Ce
Xe 4  
4, 3,1.0  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
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,-2,2.0  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,-2,2.0  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,-2,2.0  N
2,-2,0.0  N
****
****         END of input (instgen_lapw)

I changed  by

Is this correct
case.inst
Ce
Xe 4  
4, 3,1.0  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
Ce
Xe 4  
4, 3,0.0  N
4, 3,1.0  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
Ce
Xe 4  
4, 3,1.0  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
Ce
Xe 4  
4, 3,0.0  N
4, 3,1.0  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,-2,1.0  N
2,-2,1.0  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,-2,1.0  N
2,-2,1.0  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,-2,1.0  N
2,-2,1.0  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,-2,1.0  N
2,-2,1.0  N
****
****         END of input (instgen_lapw)
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