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) -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121130/0bc299fe/attachment.htm>
