Relativistic effects, spin-orbit coupling and non-collinear ... - WIEN 2k

Implementation in WIEN2k: 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 =-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 atom17 0.00 01,-1,2 ( n,,occup)2,-1,2 ( n,,occup)2, 1,2 ( n,,occup)2,-2,4 ( n,,occup)3,-1,2 ( n,,occup)3, 1,2 ( n,,occup)3,-2,4 ( n,,occup)3, 2,4 ( n,,occup)3,-3,6 ( n,,occup)4,-1,2 ( n,,occup)4, 1,2 ( n,,occup)4,-2,4 ( n,,occup)4, 2,4 ( n,,occup)4,-3,6 ( n,,occup)5,-1,2 ( n,,occup)4, 3,6 ( n,,occup)4,-4,8 ( n,,occup)0