diff --git a/input.fdf b/input.fdf index aabdb0d..a679f77 100644 --- a/input.fdf +++ b/input.fdf @@ -5,21 +5,9 @@ OutputFile ./Fe3GeTe2_notebook ScfOrientation [ 0 0 1 ] %block XCF_Rotation - 1 0 0 - 0 1 0 - 0 0 1 -%endblock XCFRotation - -%block XCF_Rotation - 0 1 0 - 1 0 0 - 0 0 1 -%endblock XCFRotation - -%block XCF_Rotation - 0 0 1 - 1 0 0 - 0 1 0 + 1 0 0 0 1 0 0 0 1 + 0 1 0 1 0 0 0 0 1 + 0 0 1 1 0 0 0 1 0 %endblock XCFRotation %block MagneticEntites # atom index and orbital index @@ -28,6 +16,18 @@ ScfOrientation [ 0 0 1 ] 5 2 %endblock MagneticEntites +%block MagneticEntites +Claster 4 5 # this is a list of atoms +AtomShell 3 2 # this is one atom and shell index +AtomShell 4 2 # this is one atom and shell index +AtomShell 5 2 # this is one atom and shell index + +AtomOrbital 3 # this is one atom and orbital index +ExplicitOrbital # this is a slice of orbital index +%endblock MagneticEntites + + + %Pairsblock # MagneticEntites index ai and aj, supercell offset 0 1 0 0 0 0 2 0 0 0