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.
44 lines
1.5 KiB
44 lines
1.5 KiB
InputFile /Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf # comment test
|
|
OutputFile ./Fe3GeTe2_notebook # comment test
|
|
|
|
|
|
ScfXcfOrientation [ 0 0 1 ] # comment test
|
|
# comment test
|
|
%block XCF_Rotation # comment test
|
|
1 0 0 0 1 0 0 0 1 # comment test
|
|
0 1 0 1 0 0 0 0 1 # comment test
|
|
0 0 1 1 0 0 0 1 0 # comment test
|
|
%endblock XCFRotation # comment test
|
|
|
|
%block MagneticEntities # comment test
|
|
Cluster 4 5 # this is a list of atoms
|
|
AtomShell 3 2 # this is one atom and shell index
|
|
AtomShell 4 2 3 # this is one atom and shell index
|
|
AtomShell 5 2 # this is one atom and shell index
|
|
|
|
AtomOrbital 3 7 2 4 # this is one atom and orbital index
|
|
Orbitals 2 1 4 9 # this is a slice of orbital index
|
|
%endblock MagneticEntities
|
|
|
|
|
|
|
|
%block Pairs # MagneticEntities 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 # comment test
|
|
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 # comment test
|
|
%endblock Pairs
|
|
|
|
INTEGRAL.Kset 3
|
|
INTEGRAL.Kdirs xy
|
|
INTEGRAL.Ebot -13 # comment test
|
|
INTEGRAL.Eset 300 # comment test
|
|
INTEGRAL.Esetp 1000 # comment test
|
|
|
|
GREEN.ParallelSolver False # comment test
|
|
PadawanMode True # comment test |