SystemName Al SystemLabel Al XML.Write T # default value XML.AbortOnErrors F # default value XML.AbortOnWarnings F # default value timer_report_threshold 0.000000000 # default value UseTreeTimer F # default value alloc_report_level 0 # default value alloc_report_threshold 0.000000000 # default value xc.functional LDA xc.authors CA MM.Cutoff 30.00000000 Bohr # default value MM.UnitsEnergy eV # default value MM.UnitsDistance Ang # default value WriteIonPlotFiles F # default value Atom.Debug.KB.Generation F # default value KB.New.Reference.Orbitals F # default value user-basis F # default value user-basis-netcdf F # default value ReparametrizePseudos F # default value Restricted.Radial.Grid T # default value Rmax.Radial.Grid 0.000000000 # default value PAO.BasisSize standard # default value PAO.BasisType split PAO.SoftDefault F # default value PAO.SoftInnerRadius 0.9000000000 # default value PAO.SoftPotential 40.00000000 # default value PAO.SplitNorm 0.1500000000 # default value PAO.SplitNormH -1.000000000 # default value Number_of_species 1 %block Chemical_species_label 1 13 Al %endblock Chemical_species_label %block PAO.Basis Al 3 # Species label, number of l-shells n=3 0 2 # n, l, Nzeta 5.859 4.513 1.000 1.000 n=3 1 2 # n, l, Nzeta 6.809 5.09 1.000 1.000 n=3 2 1 # n, l, Nzeta 5.176 1.000 %endblock PAO.Basis FilterCutoff 0.000000000 Ry # default value FilterTol 0.000000000 Ry # default value KB.Rmax 6.000000000 Bohr # default value PAO.EnergyShift 0.1984445688E-02 Ry # above item originally: PAO.EnergyShift 0.2700000000E-01 eV PAO.SplitTailNorm F # default value PAO.FixSplitTable F # default value PAO.NewSplitCode F # default value PAO.Filter F # default value PAO.Filter F # default value PAO.Filter F # default value PAO.Filter F # default value PAO.Filter F # default value PAO.OldStylePolorbs T # default value PAO.SplitTailNorm F # default value PAO.FixSplitTable F # default value PAO.NewSplitCode F # default value Vna.Filter F # default value PAO.BasisType split Atom-Setup-Only F # default value UseStructFile F # default value MD.UseStructFile F # default value LatticeConstant 7.706684153 Bohr # above item originally: LatticeConstant 4.078200000 Ang %block LatticeVectors %block LatticeVectors 0.5 0.0 0.5 0.5 0.5 0.0 0.0 0.5 0.5 AtomicCoordinatesFormat Ang NumberOfAtoms 1 ZM.UnitsLength Bohr # default value ZM.UnitsAngle rad # default value ZM.ForceTolLength 0.1555740000E-02 Ry/Bohr # default value ZM.ForceTolAngle 0.3565490000E-02 Ry/rad # default value ZM.MaxDisplLength 0.2000000000 Bohr # default value ZM.MaxDisplAngle 0.3000000000E-02 rad # default value ZM.CalcAllForces F # default value %block AtomicCoordinatesAndAtomicSpecies 0.0000000 0.0000000 0.000000 1 UseSaveData F # default value MD.UseSaveXV F # default value MD.UseSaveZM F # default value WriteCoorInitial T # default value MD.TypeOfRun none # default value MaxBondDistance 6.000000000 Bohr # default value Output-Structure-Only F # default value WriteCoorXmol T SpinPolarized F NonCollinearSpin F # default value HSetupOnly F # default value LongOutput F # default value WriteDenchar F # default value WriteMullikenPop 0 WriteHirshfeldPop F # default value WriteVoronoiPop F # default value PartialChargesAtEveryGeometry F # default value PartialChargesAtEveryScfStep F # default value MeshCutoff 300.0000000 Ry # above item originally: MeshCutoff 300.0000000 Ry NetCharge 0.000000000 # default value MinSCFIterations 0 # default value MaxSCFIterations 500 SCFMustConverge F # default value MixHamiltonian F # default value TS.MixH F # default value MixCharge F # default value Compat-pre-v4-DM-H F # default value SCF.MixAfterConvergence F # default value SCF.Recompute-H-After-Scf F # default value DM.NumberPulay 5 DM.NumberBroyden 0 # default value DM.FIRE.Mixing F # default value DM.MixSCF1 F # default value DM.PulayOnFile F # default value DM.Pulay.Avoid.First.After.Kick F # default value DM.MixingWeight 0.5000000000E-01 DM.OccupancyTolerance 0.1000000000E-11 # default value DM.NumberKick 0 # default value DM.KickMixingWeight 0.5000000000 # default value DM.Tolerance 0.1000000000E-04 DM.RequireEnergyConvergence F # default value DM.EnergyTolerance 0.7349806700E-06 Ry # default value DM.RequireHarrisConvergence F # default value DM.HarrisTolerance 0.7349806700E-06 Ry # default value MonitorForcesInSCF F # default value UseSaveData F # default value DM.UseSaveDM T NeglNonOverlapInt F # default value SolutionMethod diagon Diag.DivideAndConquer T # default value Diag.Memory 1.000000000 # default value ElectronicTemperature 0.1900069269E-02 Ry # above item originally: ElectronicTemperature 300.0000000 K FixSpin F # default value ON.MaxNumIter 1000 # default value ON.etol 0.1000000000E-07 # default value ON.eta 0.000000000 Ry # default value ON.eta_alpha 0.000000000 Ry # default value ON.eta_beta 0.000000000 Ry # default value On.RcLWF 9.500000000 Bohr # default value ON.UseSaveLWF F # default value ON.functional kim # default value ON.ChemicalPotentialUse F # default value ON.ChemicalPotential F # default value ON.ChemicalPotentialRc 9.500000000 Bohr # default value ON.ChemicalPotentialTemperature 0.5000000000E-01 Ry # default value ON.ChemicalPotentialOrder 100 # default value MD.VariableCell F # default value compat-pre-v4-dynamics F # default value MD.TypeOfRun cg # default value MD.UseSaveCG F # default value Optim.Broyden F # default value MD.NumCGsteps 0 # default value MD.MaxCGDispl 0.2000000000 Bohr # default value MD.MaxForceTol 0.1555740000E-02 Ry/Bohr # default value MD.MaxStressTol 0.6797730000E-04 Ry/Bohr**3 # default value MD.InitialTimeStep 1 # default value MD.FinalTimeStep 1 # default value MD.LengthTimeStep 1.000000000 fs # default value MD.Quench F # default value MD.FireQuench F # default value MD.InitialTemperature 0.000000000 K # default value MD.TargetTemperature 0.000000000 K # default value MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value MD.NoseMass 100.0000000 Ry*fs**2 # default value MD.ParrinelloRahmanMass 100.0000000 Ry*fs**2 # default value MD.AnnealOption TemperatureAndPressure # default value MD.TauRelax 100.0000000 fs # default value MD.BulkModulus 0.6797730000E-02 Ry/Bohr**3 # default value MD.FCDispl 0.4000000000E-01 Bohr # default value MD.FCfirst 1 # default value MD.FClast 1 # default value UseSpatialDecomposition F # default value UseDomainDecomposition F # default value Harris_functional F # default value WriteKpoints F # default value WriteForces F # default value WriteDM T # default value WriteDM.NetCDF F # default value WriteDM.History.NetCDF F # default value WriteDMHS.NetCDF F # default value WriteDMHS.History.NetCDF F # default value SCF.Read.Charge.NetCDF F # default value SCF.Read.Deformation.Charge.NetCDF F # default value SaveInitialChargeDensity F # default value UseNewDiagk F # default value WriteBands F WriteKbands F # default value WriteEigenvalues F # default value WriteCoorStep F # default value WriteMDhistory F # default value WriteMDXmol T UseSaveData F # default value SaveHS F # default value FixAuxiliaryCell F # default value NaiveAuxiliaryCell F # default value ReInitialiseDM T # default value DM.AllowReuse T # default value DM.AllowExtrapolation T # default value DM.NormalizationTolerance 0.1000000000E-04 # default value DM.NormalizeDuringSCF T # default value MullikenInSCF F # default value WarningMinimumAtomicDistance 1.000000000 Bohr # default value BornCharge F # default value ChangeKgridInMD F # default value Diag.ParallelOverK F # default value MD.RelaxCellOnly F # default value MD.RemoveIntraMolecularPressure F # default value COOP.Write F # default value SaveRho T SaveDeltaRho F # default value SaveRhoXC F # default value SaveElectrostaticPotential T SaveNeutralAtomPotential F # default value SaveTotalPotential F SaveIonicCharge F # default value SaveBaderCharge F # default value SaveTotalCharge F # default value Siesta2Wannier90.WriteMmn F # default value Siesta2Wannier90.WriteUnk F # default value Siesta2Wannier90.WriteAmn F # default value Siesta2Wannier90.WriteEig F # default value Siesta2Wannier90.NumberOfBandsUp 0 # default value Siesta2Wannier90.NumberOfBandsDown 0 # default value Siesta2Wannier90.NumberOfBands 0 # default value RcSpatial 0.000000000 Bohr # default value ProcessorGridX 1 # default value ProcessorGridY 1 # default value ProcessorGridZ 1 # default value processorY 1 # default value blocksize 7 # default value NumberOfEigenStates 13 # default value TimeReversalSymmetryForKpoints T # default value %block kgrid_Monkhorst_Pack 6 0 0 0.0 0 6 0 0.0 0 0 6 0.0 LongOutput F # default value WriteWaveFunctions F # default value ForceAuxCell F # default value AtomicCoordinatesFormat Ang AtomCoorFormatOut Ang # default value LatticeConstant 7.706684153 Bohr # above item originally: LatticeConstant 4.078200000 Ang DM.FormattedFiles F # default value DM.FormattedInput F # default value DM.FormattedOutput F # default value SCF.Pulay.Damping -1.000000000 # default value SCF.MixingWeightAfterPulay 0.5000000000 # default value SCF.PulayMinimumHistory 2 # default value SCF.PulayDmaxRegion 1000.000000 # default value SCF.LinearMixingAfterPulay F # default value SCF.Pulay.UseSVD F # default value SCF.Pulay.DebugSVD T # default value SCF.Pulay.RcondSVD 0.1000000000E-07 # default value MeshSubDivisions 2 # default value LatticeConstant 7.706684153 Bohr # above item originally: LatticeConstant 4.078200000 Ang %block LatticeVectors %block LatticeVectors 0.5 0.0 0.5 0.5 0.5 0.0 0.0 0.5 0.5 PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value DirectPhi F # default value SimulateDoping F # default value Diag.ParallelOverK F # default value LatticeConstant 7.706684153 Bohr # above item originally: LatticeConstant 4.078200000 Ang %block LatticeVectors %block LatticeVectors 0.5 0.0 0.5 0.5 0.5 0.0 0.0 0.5 0.5 Diag.AllInOne F # default value Diag.DivideAndConquer T # default value Diag.NoExpert F # default value Diag.PreRotate F # default value Diag.Use2D T # default value SingleExcitation F # default value OccupationFunction FD # default value OccupationFunction FD # default value SCF.Want.Variational.EKS F # default value WriteCoorXmol T WriteCoorCerius F # default value BasisPressure 0.2000000000 GPa # default value OpticalCalculation F # default value