Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows:
Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N Thank your Prof Blaha for your quick answer I have used the command "instgen -ask " and I have found the difference between them as follows: Non spin-polarized case: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,2.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin-polarized case with spin up: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N * Spin-polarized case with spin dn: Ni Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,1.0 N 3,-3,3.0 N 4,-1,1.0 N 4,-1,1.0 N But the problem was when using the expert mode. I realize that when using non spin-polarized calculation the case.inst generated is the default one which is of spin up. I think it's a bug to resolve Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie
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