GuessMagnetDensity
GuessMagnetDensity
Section SCF::LCAO
Type integer
Default ferromagnetic
The guess density for the SCF cycle is just the sum of all the atomic densities.
When performing spin-polarized or non-collinear-spin calculations this option sets
the guess magnetization density.
For anti-ferromagnetic configurations, the user_defined option should be used.
Note that if the paramagnetic option is used, the final ground state will also be
paramagnetic, but the same is not true for the other options.
Options:
- paramagnetic:
Magnetization density is zero.
- ferromagnetic:
Magnetization density is the sum of the atomic magnetization densities.
- random:
Each atomic magnetization density is randomly rotated.
- user_defined:
The atomic magnetization densities are rotated so that the magnetization
vector has the same direction as a vector provided by the user. In this case,
the AtomsMagnetDirection block has to be set.