Tl: Spin-Orbit unrestricted non-collinear

Sample directory: adf/e_Tl_noncollinear/

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
COREPOTENTIALS t12.rel   &
 Tl 1
End

XC
 gradients becke perdew
end

symmetry nosym
unrestricted
noncollinear

Fragments
 Tl t21.Tl
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.