(spin-orbit) and - WIEN 2k

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Spin polarized calculations●runsp_lapw script (unconstrained magnetic calc.)– runs lapw1/2 for both spins independently– case.scf contains extra information:●●●●●grep :MMT case.scf (for total moment)grep :MMI case.scf (for atomic moments)grep :HFF case.scf (for hyperfine fields)runfsm_lapw -m value (constrained moment calc.)– for difficult to converge magnetic cases or simply to constrain amoment ( 2 Fermi-energies external magnetic field)runafm_lapw (anti-ferromagnetic calculation)– calculates only spin-up, uses symmetry to generate spin-dnNCM & SOC in Wien2kwien2k workshop 2006 - p12
Spin polarized calculations●●●runsp_lapw script (unconstrained magnetic calc.)runfsm_lapw -m value (constrained moment calc.)runafm_lapw (anti-ferromagnetic calculation)●●spin-orbit coupling can be included in secondvariational stepnever mix polarized and non-polarizedcalculations in one case directory !!!NCM & SOC in Wien2kwien2k workshop 2006 - p13
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: Spin polarized calculations●runsp
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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