Density Functional Theory with plane-wave pseudopotential calculations in Quantum ESPRESSO; PBE exchange-correlation functional; PAW method; Grimme-D2 van der Waals correction; structural relaxation and self-consistent SOC calculations.Quantum ESPRESSO
Settings
k mesh12x12 k-points for irreducible Brillouin zone
smearingMethfessel-Paxton
vdw correctionGrimme-D₂
dipole correctiontrue
relaxation schemequasi-Newton
smearing width mry1
exchange correlationPBE
pseudopotential typePAW
wavefunction cutoff ry55
charge density cutoff ry326
vacuum thickness angstrom15
energy convergence threshold ry0
pseudopotential relativistic levelscalar-relativistic for relaxation; fully relativistic for SOC calculation
Density Functional Theory with plane-wave pseudopotential calculations in Quantum ESPRESSO; PBE exchange-correlation functional; PAW method; Grimme-D2 van der Waals correction; structural relaxation and self-consistent SOC calculations.Quantum ESPRESSO
Settings
k mesh12x12 k-points for irreducible Brillouin zone
smearingMethfessel-Paxton
vdw correctionGrimme-D₂
dipole correctiontrue
relaxation schemequasi-Newton
smearing width mry1
exchange correlationPBE
pseudopotential typePAW
wavefunction cutoff ry55
charge density cutoff ry326
vacuum thickness angstrom15
energy convergence threshold ry0
pseudopotential relativistic levelscalar-relativistic for relaxation; fully relativistic for SOC calculation
Density Functional Theory with plane-wave pseudopotential calculations in Quantum ESPRESSO; PBE exchange-correlation functional; PAW method; Grimme-D2 van der Waals correction; structural relaxation and self-consistent SOC calculations.Quantum ESPRESSO
Settings
k mesh12x12 k-points for irreducible Brillouin zone
smearingMethfessel-Paxton
vdw correctionGrimme-D₂
dipole correctiontrue
relaxation schemequasi-Newton
smearing width mry1
exchange correlationPBE
pseudopotential typePAW
wavefunction cutoff ry55
charge density cutoff ry326
vacuum thickness angstrom15
energy convergence threshold ry0
pseudopotential relativistic levelscalar-relativistic for relaxation; fully relativistic for SOC calculation
Density Functional Theory with plane-wave pseudopotential calculations in Quantum ESPRESSO; PBE exchange-correlation functional; PAW method; Grimme-D2 van der Waals correction; structural relaxation and self-consistent SOC calculations.Quantum ESPRESSO
Settings
k mesh12x12 k-points for irreducible Brillouin zone
smearingMethfessel-Paxton
vdw correctionGrimme-D₂
dipole correctiontrue
relaxation schemequasi-Newton
smearing width mry1
exchange correlationPBE
pseudopotential typePAW
wavefunction cutoff ry55
charge density cutoff ry326
vacuum thickness angstrom15
energy convergence threshold ry0
pseudopotential relativistic levelscalar-relativistic for relaxation; fully relativistic for SOC calculation