Which part calculation in AMSET should be added by SOC?


For Structural relaxation, Dense uniform band structure , wave function coefficients, Elastic constants, Deformation potentials, Dielectric constants, piezoelectric constants and polar-phonon frequency, in order to add the SOC effect, but i do not know which part calculation above in AMSET should be added by SOC.



At minimum, the wavefunctions, deformation potentials and vasprun.xml should be calculated using SOC. For the other materials properties, it depends on whether SOC will affect them much. For example, I don’t expect SOC to change the elastic constants by very much in most materials. For the dielectric constant and piezoelectric coefficient, if SOC makes the band gap very small (i.e., less than 0.2 eV), then SOC will likely be important to get good properties). Otherwise I think the effect should be minimal for most materials.