[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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