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Implementation in <strong>WIEN</strong><strong>2k</strong>: core electronsAtomic sphere (RMT) RegionCoreelectrons« Fully »relativisticSpin-compensatedDirac equationls=-1s=+1Core states: fully occupied→ spin-compensated Diracequation (include SOC)For spin-polarized potential,spin up and spin down are calculatedseparately, the density is averagedaccording to the occupation numberspecified in case.inc file.j=l+s/2 κ=-s(j+1/2) occupations=-1s=+1s=-1s=+1s 0 1/2 -1 2p 1 1/2 3/2 1 -2 2 4d 2 3/2 5/2 2 -3 4 6f 3 5/2 7/2 3 -4 6 81s 1/2 →2s 1/22p 1/2 →2p 3/2 →3s 1/23p 1/23p 3/23d 3/2 →3d 5/2 →4s 1/24p 1/24p 3/24d 3/24d 5/25s 1/24f 5/2 →4f 7/2 →case.inc for Au atom17170.000.00001,-1,21,-1,2((n,κ,occup)n,κ,occup)2,-1,22,-1,2((n,κ,occup)n,κ,occup)2,2,1,21,2((n,κ,occup)n,κ,occup)2,-2,42,-2,4((n,κ,occup)n,κ,occup)3,-1,23,-1,2((n,κ,occup)n,κ,occup)3,3,1,21,2((n,κ,occup)n,κ,occup)3,-2,43,-2,4((n,κ,occup)n,κ,occup)3,3,2,42,4((n,κ,occup)n,κ,occup)3,-3,63,-3,6((n,κ,occup)n,κ,occup)4,-1,24,-1,2((n,κ,occup)n,κ,occup)4,4,1,21,2((n,κ,occup)n,κ,occup)4,-2,44,-2,4((n,κ,occup)n,κ,occup)4,4,2,42,4((n,κ,occup)n,κ,occup)4,-3,64,-3,6((n,κ,occup)n,κ,occup)5,-1,25,-1,2((n,κ,occup)n,κ,occup)4,4,3,63,6((n,κ,occup)n,κ,occup)4,-4,84,-4,8((n,κ,occup)n,κ,occup)00