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127 lines
2.7 KiB
127 lines
2.7 KiB
WriteCoorInitial T
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DM.MixingWeight 0.3
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DM.Tolerance 1.d-4
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SCF.H.Converge True
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SCF.H.Tolerance 1.d-5 eV
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SCF.Mix hamiltonian
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WriteMDhistory T
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Number_of_species 2
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SystemLabel CrBr3
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PAO.BasisSize DZP
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SolutionMethod diagon
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MaxSCFIterations 350
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UseSaveData T
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MD.UseSaveXV T
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DM.NumberPulay 3
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MeshCutoff 1300. Ry
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NumberOfAtoms 8
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ElectronicTemperature 10 K # Temp. for Fermi smearing
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DM.InitSpin.AF True
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SCF.Mixer.Weight 0.2
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SCF.Mixer.Kick 20
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SCF.Mixer.History 8
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#%block DM.InitSpin
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#%endblock DM.InitSpin
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WriteMullikenPop 1
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SaveTotalPotential True
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SaveElectrostaticPotential True
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# ----------------
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# BASIS DEFINITION
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# ----------------
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# Basis
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PAO.SplitNorm 0.15
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PAO.SplitNormH 0.5
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PAO.EnergyShift 20 meV
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%block PAO.Basis # Define Basis set
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Cr 3
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n=4 0 2
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9.7 8.00
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n=4 1 1
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14.1
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n=3 2 2
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7.2 3.91
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Br 2 # Species label, number of l-shells
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n=4 0 2 # n, l, Nzeta
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5.310 3.472
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1.000 1.000
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n=4 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
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6.991 4.033
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1.000 1.000
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%endblock PAO.Basis
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%block Geometry.Constraints
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cell-angle gamma
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cell-vector C
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%endblock Geometry.Constraints
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LatticeConstant 6.47 Ang
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%block LatticeVectors
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1.000000000 0.000000000 0.000000000
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-0.500000000 0.866025404 0.000000000
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0.000000000 0.000000000 4.6367
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%endblock LatticeVectors
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AtomicCoordinatesFormat Fractional
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%block AtomicCoordinatesAndAtomicSpecies
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0.000003318 -0.000003321 -0.000000001 1
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0.666663401 0.333336601 -0.000000001 1
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0.333328439 0.014074313 -0.048338100 2
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-0.014069733 0.319263620 -0.048338100 2
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0.680740971 0.666661782 -0.048338100 2
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0.333338217 0.319259032 0.048338100 2
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0.680736378 0.014069730 0.048338100 2
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-0.014074312 0.666671560 0.048338100 2
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%endblock AtomicCoordinatesAndAtomicSpecies
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%block Chemical_Species_label
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1 24 Cr
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2 35 Br
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%endblock Chemical_Species_label
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%block kgrid.MonkhorstPack
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90 0 0
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0 90 0
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0 0 1
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%endblock kgrid.MonkhorstPack
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SaveHS T
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NetCDF CDF4
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CDF.Save true
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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
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Diag.ParallelOverK True
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PAO.OldStylePolOrbs False
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SpinOrbit T
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#PAO.SplitNorm 0.20
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MD.VariableCell T
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MD.TypeOfRun cg
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MD.NumCGsteps 1000
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MD.MaxCGDispl 0.001 Ang
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MD.MaxForceTol 0.001 eV/Ang
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MD.MaxStressTol 0.05 GPa
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WriteCoorXmol T
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WriteForces T
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AllocReportLevel 2
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WriteMDhistory T
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WriteMDXmol T
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xc.functional GGA
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xc.authors PBE
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