Example: Spin-Orbit unrestricted non-collinear: Tl¶
Application of the Spin-Orbit relativistic option (using double-group symmetry, in this case NOSYM) to Tl using the collinear and non-collinear approximation for unrestricted Spin-Orbit calculations
Note: For the collinear and the non-collinear approximation one should use symmetry NOSYM and use the key UNRESTRICTED.
The non-collinear example:
$ADFBIN/adf << eor Title Tl spinorbit noncollinear Atoms Tl 0 0 0 End Relativistic Spinorbit ZORA XC gradients becke perdew end symmetry nosym unrestricted noncollinear Fragments Tl t21.Tl End BeckeGrid quality good End End input eor
If one replaces the key NONCOLLINEAR with COLLINEAR the collinear approximation will be used instead of the non-collinear approximation. In the case of the collinear approximation default the direction of the magnetization is in the direction of the z-axis. In the non-collinear approximation the magnetization can differ in each point in space.