[Wien] doping

Dear all I'm working in magnetic alloy.I want to doping Co1-xFex with VCA approximation,I changed struct,in2,inst.How do I change in inst file's Co for x=0.5? inst file for Co Ar 3  3, 2,2.0  N 3, 2,2.0  N 3,-3,3.0  N 3,-3,0.0  N 4,-1,1.0  N 4,-1,1.0  N inst file for Fe Ar 3  3, 2,2.0  N 3,

Re: [Wien] doping

a) You don't need to modify case.inst. Do a normal initialization without VCA, and before the scf cycle change Z in struct and eventually NE in in2 file. b) FeCo is a particular BAD example for VCA (see the Magnetism lecture by K.Schwarz on our workshop programs). VCA works only if you