SystemName # default value SystemLabel CrBr3 MPI.Nprocs.SIESTA 52 # default value SpinPolarized F # default value NonCollinearSpin F # default value SpinOrbit T #:block? SpinPolarized F #:defined? SpinPolarized F #:block? NonCollinearSpin F #:defined? NonCollinearSpin F #:defined? SpinOrbit T #**Warning: FDF symbol 'SpinOrbit' is deprecated. #:block? Spin F #:defined? Spin F # FDF symbol 'Spin' replaces 'SpinOrbit'. Spin spin-orbit # default value DebugObjects.Node 0 # default value DebugObjects F # default value XML.Write F # default value timer_report_threshold 0.000000000 # default value UseParallelTimer T # default value UseTreeTimer F # default value timing-split-scf-steps F # default value use-walltime F # default value alloc_report_level 2 alloc_report_threshold 0.000000000 # default value xc.functional GGA xc.authors PBE #:block? XC.hybrid F #:defined? XC.hybrid F #:block? XC.cocktail F #:defined? XC.cocktail F MM.Cutoff 30.00000000 Bohr # default value MM.UnitsEnergy eV # default value MM.UnitsDistance Ang # default value Atom.Debug F # 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 #:block? DFTU.proj F #:defined? DFTU.proj F #:block? LDAU.proj F #:defined? LDAU.proj F Number_of_species 2 %block Chemical_species_label 1 24 Cr 2 35 Br %endblock Chemical_species_label ReparametrizePseudos T # default value NewAParameter 0.1000000000E-02 # default value NewBParameter 0.1000000000E-01 # default value NewGridRmax 0.000000000 # default value Restricted.Radial.Grid T # default value Rmax.Radial.Grid 50.00000000 # default value PAO.BasisSize DZP PAO.BasisType split # default value PAO.SoftDefault T # default value PAO.SoftInnerRadius 0.9000000000 # default value PAO.SoftPotential 40.00000000 # default value PAO.SplitNorm 0.1500000000 PAO.SplitNormH 0.5000000000 PAO.Polarization.NonPerturbative F # default value PAO.NonPerturbative.Polarization.Orbitals F # default value PAO.Polarization.NonPerturbative.Fallback T # default value %block PAO.Basis Cr 3 n=4 0 2 9.7 8.00 n=4 1 1 #:(Backspace to) | n=4 1 1| n=4 1 1 14.1 n=3 2 2 #:(Backspace to) | n=3 2 2| n=3 2 2 7.2 3.91 Br 2 # Species label, number of l-shells #:(Backspace to) |Br 2 # Species label, number of l-shells| Br 2 # Species label, number of l-shells n=4 0 2 # n, l, Nzeta 5.310 3.472 1.000 1.000 n=4 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol 6.991 4.033 1.000 1.000 %endblock PAO.Basis LDAU.ProjectorGenerationMethod 2 # default value DFTU.ProjectorGenerationMethod 2 # default value LDAU.EnergyShift 0.5000000000E-01 Ry # default value DFTU.EnergyShift 0.5000000000E-01 Ry # default value LDAU.CutoffNorm 0.9000000000 # default value DFTU.CutoffNorm 0.9000000000 # default value PAO.SoftDefault T # default value PAO.SoftInnerRadius 0.9000000000 # default value PAO.SoftPotential 40.00000000 # default value LDAU.ThresholdTol 0.1000000000E-01 # default value DFTU.ThresholdTol 0.1000000000E-01 # default value LDAU.PopTol 0.1000000000E-02 # default value DFTU.PopTol 0.1000000000E-02 # default value LDAU.PotentialShift F # default value DFTU.PotentialShift F # default value LDAU.FirstIteration F # default value DFTU.FirstIteration F # default value FilterCutoff 0.000000000 Ry # default value FilterTol 0.000000000 Ry # default value PAO.SplitValence.Legacy F # default value PAO.SplitTailNorm T # default value spin-orbit-strength 1.000000000 # default value Use.PSML.KB.Projectors F # default value Use.PSML.Vlocal F # default value PSML.KB.Projectors F # default value PSML.Vlocal F # default value vlocal-from-chlocal F # default value Rmax.PS.Check 49.93037601 Bohr # default value Vlocal.Fit.3derivs F # default value chlocal-use-charge-cutoff-for-vlocal-fit F # default value use-charge-cutoff-for-large-core F # default value Atom.Ignore.Ghosts F # default value KB.Rmax 0.000000000 Bohr # default value PAO.EnergyShift 0.1469972887E-02 Ry # above item originally: PAO.EnergyShift 20.00000000 meV 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 F Vna.Filter F # default value PCC.Filter F # default value FilterCutoff 0.000000000 Ry # default value FilterTol 0.000000000 Ry # default value PAO.SplitValence.Legacy F # default value PAO.SplitTailNorm T # default value spin-orbit-strength 1.000000000 # default value Use.PSML.KB.Projectors F # default value Use.PSML.Vlocal F # default value PSML.KB.Projectors F # default value PSML.Vlocal F # default value vlocal-from-chlocal F # default value Rmax.PS.Check 49.93037601 Bohr # default value Vlocal.Fit.3derivs F # default value chlocal-use-charge-cutoff-for-vlocal-fit F # default value use-charge-cutoff-for-large-core F # default value Atom.Ignore.Ghosts F # default value KB.Rmax 0.000000000 Bohr # default value PAO.EnergyShift 0.1469972887E-02 Ry # above item originally: PAO.EnergyShift 20.00000000 meV PAO.Filter F # default value PAO.Filter F # default value PAO.Filter F # default value PAO.Filter F # default value PAO.OldStylePolorbs F PAO.Filter F # default value Vna.Filter F # default value PCC.Filter F # default value PAO.BasisType split # default value Debug.Elec.Corr F # default value Atom-Setup-Only F # default value UseStructFile F # default value MD.UseStructFile F # default value #:block? LatticeParameters F %block LatticeVectors LatticeConstant 12.22652803 Bohr # above item originally: LatticeConstant 6.470000000 Ang 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 4.6367 %endblock LatticeVectors AtomicCoordinatesFormat Fractional NumberOfAtoms 8 #:block? AtomicCoordinatesOrigin F #:defined? AtomicCoordinatesOrigin F 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 0.000003318 -0.000003321 -0.000000001 1 0.666663401 0.333336601 -0.000000001 1 0.333328439 0.014074313 -0.048338100 2 -0.014069733 0.319263620 -0.048338100 2 0.680740971 0.666661782 -0.048338100 2 0.333338217 0.319259032 0.048338100 2 0.680736378 0.014069730 0.048338100 2 -0.014074312 0.666671560 0.048338100 2 %endblock AtomicCoordinatesAndAtomicSpecies MD.UseSaveXV T MD.UseSaveZM F # default value WriteCoorInitial T MD.TypeOfRun cg MD.TypeOfRun cg MD.InitialTimeStep 1 # default value MD.FinalTimeStep 1 # default value MD.TypeOfRun cg MaxBondDistance 6.000000000 Bohr # default value Output-Structure-Only F # default value WriteCoorXmol T #:physical? MaxWalltime F MaxWalltime 0.1797693135+309 # default value #:physical? MaxWalltime.Slack F MaxWalltime.Slack 5.000000000 # default value HSetupOnly F # default value LongOutput F # default value WriteDenchar F # default value WriteMullikenPop 1 WriteOrbMom F # default value WriteHirshfeldPop F # default value WriteVoronoiPop F # default value PartialChargesAtEveryGeometry F # default value PartialChargesAtEveryScfStep F # default value MeshCutoff 1300.000000 Ry # above item originally: MeshCutoff 1300.000000 Ry NetCharge 0.000000000 # default value MinSCFIterations 0 # default value MaxSCFIterations 350 SCF.MustConverge T # default value #:block? TS.MixH F #:defined? TS.MixH F #:block? MixHamiltonian F #:defined? MixHamiltonian F #:block? MixCharge F #:defined? MixCharge F TS.MixH T # default value MixHamiltonian T # default value MixCharge F # default value SCF.Mix hamiltonian Compat-pre-v4-DM-H F # default value SCF.MixAfterConvergence F # default value SCF.Recompute-H-After-Scf F # default value DM.NumberPulay 3 DM.NumberBroyden 0 # default value DM.FIRE.Mixing F # default value DM.MixSCF1 T # default value SCF.Mix.First T # default value SCF.Mix.First.Force F # default value DM.PulayOnFile F # default value DM.MixingWeight 0.3000000000 DM.OccupancyTolerance 0.1000000000E-11 # default value DM.NumberKick 0 # default value DM.KickMixingWeight 0.5000000000 # default value DM.RequireHarrisConvergence F # default value SCF.Harris.Converge F # default value DM.HarrisTolerance 0.7349864435E-05 Ry # default value SCF.Harris.Tolerance 0.7349864435E-05 Ry # default value SCF.DM.Converge T # default value DM.Tolerance 0.1000000000E-03 SCF.DM.Tolerance 0.1000000000E-03 # default value SCF.EDM.Converge F # default value SCF.EDM.Tolerance 0.7349864435E-04 Ry # default value SCF.H.Converge T SCF.H.Tolerance 0.7349864435E-06 Ry # above item originally: SCF.H.Tolerance 0.1000000000E-04 eV DM.RequireEnergyConvergence F # default value SCF.FreeE.Converge F # default value DM.EnergyTolerance 0.7349864435E-05 Ry # default value SCF.FreeE.Tolerance 0.7349864435E-05 Ry # default value MonitorForcesInSCF F # default value SCF.MonitorForces F # default value DFTD3 F # default value UseSaveData T #:defined? UseSaveData T DM.UseSaveDM T # default value NeglNonOverlapInt F # default value SolutionMethod diagon ElectronicTemperature 0.6333623127E-04 Ry # above item originally: ElectronicTemperature 10.00000000 K FixSpin F # default value Spin.Fix F # default value SOC.Split.SR.SO 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 T # 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 TDED.WF.Initialize F # default value TDED.Saverho F # default value TDED.Nsaverho 100 # default value TDED.Write.Etot T # default value TDED.Write.Eig F # default value TDED.Write.Dipole F # default value TDED.Extrapolate F # default value TDED.TimeStep 0.1000000000E-02 fs # default value TDED.Nsteps 1 # default value TDED.Extrapolate.Substeps 3 # default value TDED.Inverse.Linear T # default value TDED.WF.Save F # default value MD.VariableCell T compat-pre-v4-dynamics F # default value MD.TypeOfRun cg MD.UseSaveCG T # default value Optim.Broyden F # default value #:block? Optim.Broyden F #:defined? Optim.Broyden F MD.NumCGsteps 1000 MD.Steps 1000 # default value MD.MaxCGDispl 0.1889726125E-02 Bohr # above item originally: MD.MaxCGDispl 0.1000000000E-02 Ang MD.MaxDispl 0.1889726125E-02 Bohr # default value MD.MaxForceTol 0.3889380762E-04 Ry/Bohr # above item originally: MD.MaxForceTol 0.1000000000E-02 eV/Ang MD.MaxStressTol 0.3398930922E-05 Ry/Bohr**3 # above item originally: MD.MaxStressTol 0.5000000000E-01 GPa GeometryMustConverge F # default value MD.InitialTimeStep 1 # default value #:block? MD.Steps F #:defined? MD.Steps F 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 #:block? MD.TargetPressure F #:defined? MD.TargetPressure F MD.TargetPressure 0.000000000 Ry/Bohr**3 # default value Target.Pressure 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 8 # default value UseSpatialDecomposition F # default value UseDomainDecomposition F # default value SCF.Mix.Spin all # default value Mixer.Debug F # default value Mixer.Debug.MPI F # default value DM.NumberPulay 3 DM.NumberBroyden 0 # default value DM.MixingWeight 0.3000000000 DM.NumberKick 0 # default value DM.KickMixingWeight 0.5000000000 # default value SCF.LinearMixingAfterPulay F # default value SCF.MixingWeightAfterPulay 0.3000000000 # default value SCF.Mixer.History 8 SCF.Mixer.Weight 0.2000000000 SCF.Mixer.Kick 20 SCF.Mixer.Kick.Weight 0.5000000000 # default value SCF.Mixer.Restart 0 # default value SCF.Mixer.Restart.Save 1 # default value SCF.Mixer.Method Pulay # default value SCF.Mixer.Variant original # default value SCF.Mixer.Linear.After -1 # default value SCF.Mixer.Linear.After.Weight 0.3000000000 # default value #:block? ChargeGeometries F #:defined? ChargeGeometries F #:block? ChargeGeometries F #:defined? ChargeGeometries F BulkBias.V 0.000000000 Ry # default value BulkBias.Voltage 0.000000000 Ry # default value BulkBias.Tolerance 0.1000000000E-14 # default value BulkBias.Current T # default value Harris_functional F # default value ForceAuxCell F # default value #:block? Optim.Broyden.History.Steps F #:defined? Optim.Broyden.History.Steps F #:block? Optim.Broyden.Cycle.On.Maxit F #:defined? Optim.Broyden.Cycle.On.Maxit F #:block? Optim.Broyden.Variable.Weight F #:defined? Optim.Broyden.Variable.Weight F #:block? Optim.Broyden.Debug F #:defined? Optim.Broyden.Debug F #:block? Optim.Broyden.Initial.Inverse.Jacobian F #:defined? Optim.Broyden.Initial.Inverse.Jacobian F Write.Kpoints F # default value Write.Forces T Write.DM T # default value Write.DM.End.Of.Cycle T # default value Write.H F # default value Write.H.End.Of.Cycle F # default value Write.DM.NetCDF T WriteDM.History.NetCDF F # default value WriteDMHS.NetCDF T WriteDMHS.History.NetCDF F # default value SCF.Read.Charge.NetCDF F # default value SCF.Read.Deformation.Charge.NetCDF F # default value Write.TSHS.History F # default value SaveInitialChargeDensity F # default value AnalyzeChargeDensityOnly F # default value UseNewDiagk F # default value Diag.WFS.Cache none # default value WriteBands F # default value WriteKbands F # default value WriteEigenvalues F # default value WriteCoorStep F # default value WriteMDhistory T WriteMDXmol T WriteOrbitalIndex T # default value Write.Graphviz none # default value WriteCoorStep F # default value SaveHS T ReInitialiseDM T # default value DM.AllowReuse T # default value DM.AllowExtrapolation T # default value DM.History.Depth 1 # default value DM.NormalizationTolerance 0.1000000000E-04 # default value DM.NormalizeDuringSCF T # default value MullikenInSCF F # default value SpinInSCF T # default value WarningMinimumAtomicDistance 1.000000000 Bohr # default value BornCharge F # default value ChangeKgridInMD T # default value MD.RelaxCellOnly F # default value MD.RemoveIntraMolecularPressure F # default value COOP.Write F # default value SaveRho F # default value SaveDeltaRho F # default value SaveRhoXC F # default value SaveElectrostaticPotential T SaveNeutralAtomPotential F # default value SaveTotalPotential T 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 #:block? Siesta2Wannier90.NumberOfBandsUp F #:defined? Siesta2Wannier90.NumberOfBandsUp F #:block? Siesta2Wannier90.NumberOfBandsDown F #:defined? Siesta2Wannier90.NumberOfBandsDown F #:block? Siesta2Wannier90.NumberOfBands F #:defined? Siesta2Wannier90.NumberOfBands F Siesta2Wannier90.NumberOfBandsUp 0 # default value Siesta2Wannier90.NumberOfBandsDown 0 # default value Siesta2Wannier90.NumberOfBands 0 # default value CDF.Save T CDF.Compress 0 # default value CDF.MPI F # default value CDF.Read.Parallel F # default value #:block-line-count? Wannier.Manifolds 0 Wannier.Manifolds.R.between F # default value Wannier.Manifold.IndexPerturbed 1 # default value Wannier.Mmn.Diagonal F # default value DM.AllowReuse T # default value DM.AllowExtrapolation T # default value DM.AllowExtrapolation F # default value NumberOfEigenStates 108 # default value RcSpatial 0.000000000 Bohr # default value ProcessorGridX 1 # default value ProcessorGridY 1 # default value ProcessorGridZ 1 # default value FFT.ProcessorY.traditional F # default value processorY 4 # default value blocksize 2 # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack #:block? ProjectedDensityOfStates F #:block? LocalDensityOfStates F Diag.ParallelOverK T Diag.ProcessorY 4 # default value Diag.BlockSize 2 # default value Diag.Use2D T # default value Diag.UpperLower lower # default value Diag.DivideAndConquer T # default value Diag.MRRR F # default value Diag.NoExpert F # default value Diag.Algorithm Divide-and-Conquer # default value Diag.AbsTol 0.1000000000E-15 # default value Diag.OrFac 0.1000000000E-05 # default value Diag.Memory 1.000000000 # default value #:block? BandLines F #:defined? BandLines F #:block? BandPoints F #:defined? BandPoints F LongOutput F # default value WriteWaveFunctions F # default value #:block-line-count? MetaForce (iirrr) 0 %block Geometry.Constraints cell-angle gamma cell-vector C %endblock Geometry.Constraints %block Geometry.Constraints cell-angle gamma cell-vector C %endblock Geometry.Constraints #:block? TS.BufferAtomsLeft F #:defined? TS.BufferAtomsLeft F #:block? TS.BufferAtomsRight F #:defined? TS.BufferAtomsRight F #:list? TS.Atoms.Buffer F TS.HS.Save F # default value TS.DE.Save F # default value TS.onlyS F # default value TS.S.Save F # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F AtomicCoordinatesFormat Fractional AtomCoorFormatOut Fractional # default value LatticeConstant 12.22652803 Bohr # above item originally: LatticeConstant 6.470000000 Ang debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value File.DM.Init CrBr3.DM # default value DM.Init atomic # default value DM.Init.RandomStates 0 # default value Sonly F # default value Debug.DHSCF F # default value MeshSubDivisions 2 # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value DirectPhi F # default value SimulateDoping F # default value Slab.DipoleCorrection none # default value Read-H-from-file F # default value timing-split-scf-steps F # default value SingleExcitation F # default value OccupationFunction FD # default value OccupationFunction FD # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value #:list? Grid.CellSampling F MD.ConstantVolume F # default value MD.PreconditionVariableCell 9.448634400 Bohr # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value %block kgrid.MonkhorstPack 90 0 0 0 90 0 0 0 1 %endblock kgrid.MonkhorstPack Spin.Spiral F # default value TimeReversalSymmetryForKpoints F # default value #:list? TS.kgrid.MonkhorstPack F #:block? TS.kgrid.Cutoff F #:defined? TS.kgrid.Cutoff F #:block? TS.kgrid.File F #:defined? TS.kgrid.File F debug-folding F # default value Save.Overlap.Gradient F # default value Sonly F # default value UseDIISforDMExtrapolation T # default value UseSVDExperimental F # default value UseSVD T # default value Sonly F # default value #:list? Mesh.Sizes F #:block? MeshSizes F #:defined? MeshSizes F XC.Use.BSC.CellXC F # default value PROCS_PER_NODE 4 # default value PROCS_PER_NODE 4 # default value Read-H-from-file F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value timing-split-scf-steps F # default value compute-forces T # default value Read-H-from-file F # default value WriteCoorXmol T WriteCoorCerius F # default value BasisPressure 0.2000000000 GPa # default value OpticalCalculation F # default value SaveGridFunc.Format binary # default value SaveGridFunc.Format binary # default value