(spin-orbit) and - WIEN 2k

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Non-magnetic caseH P =− ħ2m ∇ 2 V ef B ⋅ B ef ⋅l ● no magnetization present, B x, B yand B z=0●spin-orbit coupling is not present− ħ2m ∇ 2 V ef 00 − ħ2m ∇2 V ef== 0 , = 0 , ●solutions are pure spinors= ●degenerate spin solutionsNCM & SOC in Wien2kwien2k workshop 2006 - p8
Magnetism and Wien2k●Wien2k can only handle collinear or non-magnetic casesrun_lapw script:x lapw0x lapw1x lapw2x lcorex mixernon-magnetic casem=n −n =0NCM & SOC in Wien2kwien2k workshop 2006 - p9
Page 1 and 2: Magnetism and SOC inWien2kRobert La
Page 3 and 4: Pauli HamiltonianH P=− ħ2m ∇2
Page 5 and 6: Exchange and correlation●from DFT
Page 7: Collinear caseH P =− ħ2m ∇ 2 V
Page 11 and 12: Spin polarized calculations●runsp
Page 13 and 14: Spin polarized calculations●●
Page 15 and 16: Non-collinear calculations●●cas
Page 17 and 18: WienNCM implementation● sphere Ha
Page 19 and 20: WienNCM - case.inncm file●case.in
Page 21 and 22: SOC in Wien2k●Non-relativistic li
Page 23 and 24: SOC splitting of p states• Spin O
Page 25: orbital contractionAu atomic spectr
Page 28 and 29: SOC in Wien2k●●run(sp)_lapw -so

(spin-orbit) and - WIEN 2k

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