A - B - C - D - E - F - G - H - I - K - L - M - N - O - P - Q - R - S - T - U - V - W - X


Section SCF::LCAO
Type block

This option is only used when GuessMagnetDensity is set to user_defined. It provides a direction for the magnetization vector of each atom when building the guess density. In order to do that, the user should specify the coordinates of a vector that has the desired direction and norm. Note that it is necessary to maintain the ordering in which the species were defined in the coordinates specifications.

For spin-polarized calculations, the vectors should have only one component; for non-collinear-spin calculations, they should have three components. If the norm of the vector is greater than the number of valence electrons in the atom, it will be rescaled to this number, which is the maximum possible magnetization.

Source information

Featured in tutorials