spin-polarized calculation
Posted: Sun Sep 23, 2007 6:25 am
hi, all
In a spin-polarized calulation, we set ISPIN=2. This means we choose the LSDA (local spin density approximation) to XC energy. However, the pseudopotentials in VASP is non spin-polarized!!! Am I right? How does VASP settle this problem down?
In a spin-polarized calulation, we set ISPIN=2. This means we choose the LSDA (local spin density approximation) to XC energy. However, the pseudopotentials in VASP is non spin-polarized!!! Am I right? How does VASP settle this problem down?