Spin-polarized DFT using VASP, PAW, PBE with Grimme D3 dispersion correction and Becke-Johnson damping; Γ-point sampling; vacuum layer in all directions; constrained total magnetic moments used to explore multiple local minima.VASP
Settings
constraintfixed targeted total magnetic moments
xc functionalPBE
spin polarizedtrue
k point samplingΓ-point only
plane wave cutoff ev475
dispersion correctionGrimme D₃ with Becke-Johnson damping
Spin-polarized DFT using VASP, PAW, PBE with Grimme D3 dispersion correction and Becke-Johnson damping; Γ-point sampling; vacuum layer in all directions; constrained total magnetic moments used to explore multiple local minima.VASP
Settings
constraintfixed targeted total magnetic moments
xc functionalPBE
spin polarizedtrue
k point samplingΓ-point only
plane wave cutoff ev475
dispersion correctionGrimme D₃ with Becke-Johnson damping
Spin-polarized DFT using VASP, PAW, PBE with Grimme D3 dispersion correction and Becke-Johnson damping; Γ-point sampling; vacuum layer in all directions; constrained total magnetic moments used to explore multiple local minima.VASP
Settings
constraintfixed targeted total magnetic moments
xc functionalPBE
spin polarizedtrue
k point samplingΓ-point only
plane wave cutoff ev475
dispersion correctionGrimme D₃ with Becke-Johnson damping
Spin-polarized DFT using VASP, PAW, PBE with Grimme D3 dispersion correction and Becke-Johnson damping; Γ-point sampling; vacuum layer in all directions; constrained total magnetic moments used to explore multiple local minima.VASP
Settings
constraintfixed targeted total magnetic moments
xc functionalPBE
spin polarizedtrue
k point samplingΓ-point only
plane wave cutoff ev475
dispersion correctionGrimme D₃ with Becke-Johnson damping