You can not select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
47 lines
1.2 KiB
47 lines
1.2 KiB
InputFile /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf
|
|
OutputFile ./Fe3GeTe2_notebook
|
|
|
|
|
|
ScfOrientation [ 0 0 1 ]
|
|
|
|
%block XCF_Rotation
|
|
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
|
|
3 2
|
|
4 2
|
|
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
|
|
1 2 0 0 0
|
|
0 2 -1 -1 0
|
|
1 2 -1 -1 0
|
|
0 2 -1 0 0
|
|
1 2 -1 0 0
|
|
1 2 -2 0 0
|
|
1 2 -3 0 0
|
|
%endPairsblock
|
|
|
|
INTEGRAL.Kset 3
|
|
INTEGRAL.Kdirs xy
|
|
INTEGRAL.Ebot -13
|
|
INTEGRAL.Eset 300
|
|
INTEGRAL.Esetp 1000 |