SOC

Switch on or off spin-orbit coupling. Use SOC parameters from non-local pseudopotentials as given in Hartwigsen, Goedecker, Hutter, Eq.(18), (19), https://doi.org/10.1103/PhysRevB.58.3641, \(V_{\mu\nu}^{\mathrm{SOC}, (\alpha)} = (\hbar/2) \langle \phi_\mu | \sum_l \Delta V_l^\mathrm{SO}(\mathbf{r},\mathbf{r}') L^{(\alpha)} | \phi_\nu \rangle, \alpha = x, y, z\). [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• SOC_WINDOW_OCC

• SOC_WINDOW_SMEARING

• SOC_WINDOW_VIRT

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Controls the activation of the SOC calculation. [Edit on GitHub]

SOC_WINDOW_OCC: real = -2.72113839E+001 [eV]

Usage: SOC_WINDOW_OCC 5.0

Apply SOC only for states with eigenvalues below VBM in the interval \([\varepsilon_\mathrm{VBM}-E_\mathrm{window\_occ}, \ \varepsilon_\mathrm{VBM}]\). to use for large systems to prevent numerical instabilities. [Edit on GitHub]

SOC_WINDOW_SMEARING: real = 1.00000000E+000 [eV]

Usage: SOC_WINDOW_SMEARING 1.0

Width of the Fermi-like smoothing at the SOC energy-window edge. Default reproduces the value of 1 eV. only effective when at least one SOC window is active. [Edit on GitHub]

SOC_WINDOW_VIRT: real = -2.72113839E+001 [eV]

Usage: SOC_WINDOW_VIRT 5.0

Apply SOC only for states with eigenvalues above CBM in the interval \([\varepsilon_\mathrm{CBM},\ \varepsilon_\mathrm{CBM}+E_\mathrm{window\_virt}]\), to use for large systems to prevent numerical instabilities. [Edit on GitHub]