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Spin-polarized calculation

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.




2000-04-11