Lsorbit vasp example
23 Sep 2024 —

Self-consistent field calculation at HSE06 level with SOC by reading the converged charge density at step I.. LSORBIT = .TRUE. switches on spin-orbit coupling and automatically ... Another example is the calculation of adsorption energies of molecules on ....

Here is a list of features not supported by VASP ... LSORBIT = .TRUE.

switches on spin-orbit coupling and automatically .... Calculate the Magnetocrystalline Anisotropy Energy of NiO by orientating the spins along the following path : (2,2,2) --> (2,2,1) --> (2,2,0) -- .... Spin-orbit interaction switched on (LSORBIT=.TRUE.).

For the second calculation, switch to in-plane magnetization by setting MAGMOM = 1.0 ....