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138 lines
2.4 KiB
138 lines
2.4 KiB
# --------------------------
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# GENERAL SYSTEM DESCRIPTORS
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# --------------------------
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SystemLabel Fe3GeTe2
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SystemName Fe3GeTe2
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NumberOfAtoms 6
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NumberOfSpecies 3
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%block ChemicalSpeciesLabel
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1 26 Fe
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2 32 Ge
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3 52 Te
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%endblock ChemicalSpeciesLabel
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# ----------------
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# BASIS DEFINITION
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# ----------------
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PAO.Basis DZP
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PAO.EnergyShift 0.001 Ry
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# --------------------------------
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# ATOMIC COORDINATES
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# --------------------------------
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LatticeConstant 1.0 Ang
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%block LatticeParameters
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3.791 3.791 20.57 90.0 90.0 120.0
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%endblock LatticeParameters
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%block kgrid_Monkhorst_Pack
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20 0 0 0
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0 20 0 0
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0 0 1 0
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%endblock kgrid_Monkhorst_Pack
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AtomicCoordinatesFormat Fractional
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%block AtomicCoordinatesAndAtomicSpecies
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0.66666667 0.33333333 0.62736262 3
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0.66666667 0.33333333 0.37263738 3
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0.33333333 0.66666667 0.5 2
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0. 0. 0.56141409 1
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0. 0. 0.43858591 1
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0.66666667 0.33333333 0.5 1
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%endblock AtomicCoordinatesAndAtomicSpecies
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# --------------
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# SPIN
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# --------------
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Spin spin-orbit
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SpinOrbitStrength 1.0
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WriteOrbMom T
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%block DM.InitSpin
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4 +
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5 +
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6 +
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%endblock DM.InitSpin
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# --------------
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# XC
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# --------------
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xc.functional GGA
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xc.authors PBE
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# --------------
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# GRID
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# --------------
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MeshCutoff 1000. Ry
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GridCellSampling [ 2 2 2 ]
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# --------------
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# Solution Method
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# --------------
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SolutionMethod diagon
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ElectronicTemperature 0.1 K
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# --------------
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# SCF
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# --------------
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SCF.DM.Tolerance 1.E-5
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SCF.H.Tolerance 1.E-4 eV
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SCF.Mix Hamiltonian
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SCF.Mix.Spin all
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SCF.Mixer.Method Pulay
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SCF.Mixer.Weight 0.1
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SCF.Mixer.History 6
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SCF.Mixer.Kick 20
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MaxSCFIterations 1000
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DM.UseSaveDM T
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# --------------
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# MD
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# --------------
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MD.TypeOfRun CG
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MD.Steps 1000
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MD.MaxCGDispl 0.05 Ang
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MD.MaxForceTol 0.005 eV/Ang
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MD.VariableCell F
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MD.UseSaveXV T
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MD.UseSaveCG T
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MD.MaxStressTol 0.01 GPa
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#MD.TargetPressure 0.01 GPa
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MD.PreconditionVariableCell 5.0 Ang
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# --------------
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# OUTPUT OPTIONS
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# --------------
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WriteMullikenPop 1
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WriteEigenvalues T
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WriteForces T
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WriteCoorStep T
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SaveHS T
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Write.DM.NetCDF T
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Write.DMHS.NetCDF T
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CDF.Grid.Precision double
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CDF.Save T
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DM.UseSaveDM T
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WriteCoorXmol T
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Diag.ParallelOverK T
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