(spin-orbit) and - WIEN 2k

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Non-collinear calculations●in a case of non-collinear spin arrangements WienNCM(Wien2k clone) has to be used– code based on Wien2k (available for Wien2k users)– structure and usage philosophy similar to Wien2k– independent source tree, independent installationNCM & SOC in Wien2kwien2k workshop 2006 - p14
Non-collinear calculations●●case of non-collinear spin arrangements WienNCM(Wien2k clone) has to be used– code based on Wien2k (available for Wien2k users)– structure and usage philosophy similar to Wien2k– independent source tree, independent installationWienNCM properties:– real and spin symmetry (simplifies SCF, less k-points)– constrained or unconstrained calculations (optimizesmagnetic moments)– SOC in first variational step, LDA+U– spin spiralsNCM & SOC in Wien2kwien2k workshop 2006 - p15
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: Spin polarized calculations●●
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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