(spin-orbit) and - WIEN 2k

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SOC in Wien2k●●run(sp)_lapw -so script:x lapw1(increase E-max for more eigenvectors in second diag.)x lapwso(second diagonalization)x lapw2 –so –c (SO ALWAYS needs complex lapw2 version)case.inso file:WFFIL4 1 0 llmax,ipr,kpot-10.0000 1.50000 emin,emax (output energy window)0. 0. 1. direction of magnetization (lattice vectors)1 number of atoms for which RLO is added2 -0.97 0.005 atom number,e-lo,de (case.in1), repeat NX times0 0 0 0 0 number of atoms for which SO is switched off; atomsNCM & SOC in Wien2kwien2k workshop 2006 - p28
Thank you for yourattention
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 and 8: Collinear caseH P =− ħ2m ∇ 2 V
Page 9 and 10: Magnetism and Wien2k●Wien2k can o
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

(spin-orbit) and - WIEN 2k

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