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$ init_lapw -b -numk 100 -rkmax 8.5 -sp $ runsp_c_lapw -ec 0.0001 -i 100 -p
$ init_orb_lapw -orb You have the following atoms: 1 : Ni1 2 : Ni2 3 : O 3 : O Enter the name, l, U(Ry) and J of the Atoms (eg. Fe 2 0.3 0.0; exit with RETURN):Ni 2 0.88 0 Enter the name, l, U(Ry) and J of the Atoms (eg. Fe 2 0.3 0.0; exit with RETURN):
-12.0 Emin cutoff 2 number of atoms 1 1 2 index of atom, number of l, l 2 1 2 index of atom, number of l, l 0 0 r-index,(l,s) index
1 2 0 nmod, natorb, ipt PRATT 1.0 1 1 2 index of atom, number of l, l 2 1 2 index of atom, number of l, l 1 nsic 0..AMF, 1..SIC, 2..HFM 0.44 0 U J (Ry) 0.44 0 U J (Ry)
$ rm *.broyd* $ runsp_c_lapw -cc 0.0001 -ec 0.00001 -i 100 -orb -p
$ x_lapw kgen $ runsp_c_lapw -cc 0.0001 -ec 0.00001 -i 100 -orb -p -NI
状態密度をかくときなどで x_lapw lapw1 を実行する際は、必ずオプション -orb をつけて実行してください。