# --------------------------
# GENERAL SYSTEM DESCRIPTORS
# --------------------------
SystemLabel Fe3GeTe2
SystemName  Fe3GeTe2


NumberOfAtoms		6
NumberOfSpecies	3
%block ChemicalSpeciesLabel
	1	26	Fe
	2	32	Ge
	3	52	Te
%endblock ChemicalSpeciesLabel

# ----------------
# BASIS DEFINITION
# ----------------
PAO.Basis DZP
PAO.EnergyShift       0.001 Ry
# --------------------------------
# ATOMIC COORDINATES
# --------------------------------

LatticeConstant  1.0 Ang

%block LatticeParameters
3.791 3.791 20.57 90.0 90.0 120.0
%endblock LatticeParameters




%block kgrid_Monkhorst_Pack
  20   0     0   0
  0   20   0   0
  0   0     1   0
%endblock kgrid_Monkhorst_Pack


AtomicCoordinatesFormat  Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.66666667 0.33333333 0.62736262 3
0.66666667 0.33333333 0.37263738 3
0.33333333 0.66666667 0.5        2
0.         0.         0.56141409 1
0.         0.         0.43858591 1
0.66666667 0.33333333 0.5        1
%endblock AtomicCoordinatesAndAtomicSpecies






# --------------
# SPIN
# --------------
Spin                      spin-orbit
SpinOrbitStrength   1.0



WriteOrbMom         T
%block DM.InitSpin
 4  +
 5  +
 6 +
%endblock DM.InitSpin
# --------------
# XC
# --------------
xc.functional			GGA
xc.authors			PBE

# --------------
# GRID
# --------------
MeshCutoff 		1000. Ry
GridCellSampling        [ 2 2 2 ]

# --------------
# Solution Method
# --------------
SolutionMethod			diagon
ElectronicTemperature	0.1 K

# --------------
# SCF
# --------------
SCF.DM.Tolerance         1.E-5
SCF.H.Tolerance          1.E-4 eV
SCF.Mix                  Hamiltonian
SCF.Mix.Spin             all
SCF.Mixer.Method         Pulay
SCF.Mixer.Weight         0.1
SCF.Mixer.History        6
SCF.Mixer.Kick		 20
MaxSCFIterations		1000
DM.UseSaveDM			T

# --------------
# MD
# --------------
MD.TypeOfRun       	    CG
MD.Steps                1000
MD.MaxCGDispl           0.05 Ang
MD.MaxForceTol          0.005 eV/Ang
MD.VariableCell         F
MD.UseSaveXV            T
MD.UseSaveCG            T
MD.MaxStressTol 0.01 GPa
#MD.TargetPressure 0.01 GPa
MD.PreconditionVariableCell 5.0 Ang




# --------------
# OUTPUT OPTIONS
# --------------
WriteMullikenPop       1
WriteEigenvalues       T
WriteForces            T
WriteCoorStep          T

SaveHS                 T

Write.DM.NetCDF        T
Write.DMHS.NetCDF      T
CDF.Grid.Precision     double
CDF.Save               T
DM.UseSaveDM	T
WriteCoorXmol	T


Diag.ParallelOverK   T