For magnetic systems spin-polarized calculations can be performed. In that case some steps are done for spin-up and spin-down electrons separately and the script runsp_lapw consists of the following steps:
- LAPW0
- (POTENTIAL) generates potential from density
- LAPW1 -up
- (BANDS) calculates valence bands for spin-up electrons
- LAPW1 -dn
- (BANDS) calculates valence bands for spin-down electrons
- LAPW2 -up
- (RHO) computes valence densities for spin-up electrons
- LAPW2 -dn
- (RHO) computes valence densities for spin-down electrons
- LCORE -up
- computes core states and densities for spin-up electrons
- LCORE -dn
- computes core states and densities for spin-down electrons
- MIXER
- mixes input and output densities
The use of spin-polarized calculations is illustrated for fcc Ni (section 10.2), one of the test cases provided in the WIEN97 package.