fdf-95611.log 15.8 KB
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SystemName     Water molecule                                                                  
SystemLabel     h2o                                                                             
XML.Write              T     # default value
XML.AbortOnErrors              F     # default value
XML.AbortOnWarnings              F     # default value
timer_report_threshold          0.000000000         # default value
UseTreeTimer              F     # default value
alloc_report_level         0     # default value
alloc_report_threshold          0.000000000         # default value
xc.functional     GGA                                                                             
xc.authors     PBE                                                                             
MM.Cutoff          30.00000000     Bohr     # default value
MM.UnitsEnergy     eV     # default value
MM.UnitsDistance     Ang     # default value
WriteIonPlotFiles              F     # default value
Atom.Debug.KB.Generation              F     # default value
KB.New.Reference.Orbitals              F     # default value
user-basis              F     # default value
user-basis-netcdf              F     # default value
ReparametrizePseudos              F     # default value
Restricted.Radial.Grid              T     # default value
Rmax.Radial.Grid          0.000000000         # default value
PAO.BasisSize     standard            # default value
PAO.BasisType     split          # default value
PAO.SoftDefault              F     # default value
PAO.SoftInnerRadius         0.9000000000         # default value
PAO.SoftPotential          40.00000000         # default value
PAO.SplitNorm         0.1500000000         # default value
PAO.SplitNormH         -1.000000000         # default value
Number_of_species              2
%block Chemical_species_label
  1  8  O      # Species index, atomic number, species label
  2  1  H
%endblock Chemical_species_label
FilterCutoff          0.000000000     Ry     # default value
FilterTol          0.000000000     Ry     # default value
KB.Rmax          6.000000000     Bohr     # default value
PAO.EnergyShift         0.2000000000E-01 Ry     # default value
PAO.SplitTailNorm              F     # default value
PAO.FixSplitTable              F     # default value
PAO.NewSplitCode              F     # default value
PAO.Filter              F     # default value
PAO.Keep.Findp.Bug              F     # default value
PAO.Filter              F     # default value
PAO.Filter              F     # default value
PAO.Filter              F     # default value
PAO.OldStylePolorbs              T     # default value
PAO.SplitTailNorm              F     # default value
PAO.FixSplitTable              F     # default value
PAO.NewSplitCode              F     # default value
PAO.Filter              F     # default value
Vna.Filter              F     # default value
FilterCutoff          0.000000000     Ry     # default value
FilterTol          0.000000000     Ry     # default value
KB.Rmax          6.000000000     Bohr     # default value
PAO.EnergyShift         0.2000000000E-01 Ry     # default value
PAO.SplitTailNorm              F     # default value
PAO.FixSplitTable              F     # default value
PAO.NewSplitCode              F     # default value
PAO.Filter              F     # default value
PAO.Filter              F     # default value
PAO.OldStylePolorbs              T     # default value
PAO.SplitTailNorm              F     # default value
PAO.FixSplitTable              F     # default value
PAO.NewSplitCode              F     # default value
PAO.Filter              F     # default value
Vna.Filter              F     # default value
PAO.BasisType     split          # default value
Atom-Setup-Only              F     # default value
UseStructFile              F     # default value
MD.UseStructFile              F     # default value
LatticeConstant          0.000000000     Bohr     # default value
AtomicCoordinatesFormat     Ang                                                                             
NumberOfAtoms              3
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
  0.000  0.000  0.000  1
  0.757  0.586  0.000  2
 -0.757  0.586  0.000  2
UseSaveData              F     # default value
MD.UseSaveXV              F     # default value
MD.UseSaveZM              F     # default value
WriteCoorInitial              T     # default value
MD.TypeOfRun     none     # default value
NetCharge          0.000000000         # default value
MaxBondDistance          6.000000000     Bohr     # default value
Output-Structure-Only              F     # default value
WriteCoorXmol              F     # default value
SpinPolarized              F     # default value
NonCollinearSpin              F     # default value
HSetupOnly              F     # default value
LongOutput              F     # default value
WriteDenchar              F     # default value
WriteMullikenPop         0     # default value
WriteHirshfeldPop              F     # default value
WriteVoronoiPop              F     # default value
PartialChargesAtEveryGeometry              F     # default value
PartialChargesAtEveryScfStep              F     # default value
MeshCutoff          100.0000000     Ry     # default value
NetCharge          0.000000000         # default value
MinSCFIterations         0     # default value
MaxSCFIterations        50     # default value
SCFMustConverge              F     # default value
MixHamiltonian              F     # default value
TS.MixH              F     # default value
MixCharge              F     # default value
Compat-pre-v4-DM-H              F     # default value
SCF.MixAfterConvergence              F     # default value
SCF.Recompute-H-After-Scf              F     # default value
DM.NumberPulay         0     # default value
DM.NumberBroyden         0     # default value
DM.FIRE.Mixing              F     # default value
DM.MixSCF1              F     # default value
DM.PulayOnFile              F     # default value
DM.Pulay.Avoid.First.After.Kick              F     # default value
DM.MixingWeight         0.2500000000         # default value
DM.OccupancyTolerance         0.1000000000E-11     # default value
DM.NumberKick         0     # default value
DM.KickMixingWeight         0.5000000000         # default value
DM.Tolerance         0.1000000000E-03     # default value
DM.RequireEnergyConvergence              F     # default value
DM.EnergyTolerance         0.7349806700E-06 Ry     # default value
DM.RequireHarrisConvergence              F     # default value
DM.HarrisTolerance         0.7349806700E-06 Ry     # default value
MonitorForcesInSCF              F     # default value
UseSaveData              F     # default value
DM.UseSaveDM              F     # default value
NeglNonOverlapInt              F     # default value
SolutionMethod     diagon     # default value
Diag.DivideAndConquer              T     # default value
Diag.Memory          1.000000000         # default value
ElectronicTemperature         0.1900000000E-02 Ry     # default value
FixSpin              F     # default value
ON.MaxNumIter      1000     # default value
ON.etol         0.1000000000E-07     # default value
ON.eta          0.000000000     Ry     # default value
ON.eta_alpha          0.000000000     Ry     # default value
ON.eta_beta          0.000000000     Ry     # default value
On.RcLWF          9.500000000     Bohr     # default value
ON.UseSaveLWF              F     # default value
ON.functional     kim     # default value
ON.ChemicalPotentialUse              F     # default value
ON.ChemicalPotential              F     # default value
ON.ChemicalPotentialRc          9.500000000     Bohr     # default value
ON.ChemicalPotentialTemperature         0.5000000000E-01 Ry     # default value
ON.ChemicalPotentialOrder       100     # default value
MD.VariableCell              F     # default value
compat-pre-v4-dynamics              F     # default value
MD.TypeOfRun     cg     # default value
MD.UseSaveCG              F     # default value
Optim.Broyden              F     # default value
MD.NumCGsteps         0     # default value
MD.MaxCGDispl         0.2000000000     Bohr     # default value
MD.MaxForceTol         0.1555740000E-02 Ry/Bohr     # default value
MD.MaxStressTol         0.6797730000E-04 Ry/Bohr**3     # default value
MD.InitialTimeStep         1     # default value
MD.FinalTimeStep         1     # default value
MD.LengthTimeStep          1.000000000     fs     # default value
MD.Quench              F     # default value
MD.FireQuench              F     # default value
MD.InitialTemperature          0.000000000     K     # default value
MD.TargetTemperature          0.000000000     K     # default value
MD.TargetPressure          0.000000000     Ry/Bohr**3     # default value
MD.NoseMass          100.0000000     Ry*fs**2     # default value
MD.ParrinelloRahmanMass          100.0000000     Ry*fs**2     # default value
MD.AnnealOption     TemperatureAndPressure     # default value
MD.TauRelax          100.0000000     fs     # default value
MD.BulkModulus         0.6797730000E-02 Ry/Bohr**3     # default value
MD.FCDispl         0.4000000000E-01 Bohr     # default value
MD.FCfirst         1     # default value
MD.FClast         3     # default value
UseSpatialDecomposition              F     # default value
UseDomainDecomposition              F     # default value
Harris_functional              F     # default value
WriteKpoints              F     # default value
WriteForces              F     # default value
WriteDM              T     # default value
WriteDM.NetCDF              F     # default value
WriteDM.History.NetCDF              F     # default value
WriteDMHS.NetCDF              F     # default value
WriteDMHS.History.NetCDF              F     # default value
SCF.Read.Charge.NetCDF              F     # default value
SCF.Read.Deformation.Charge.NetCDF              F     # default value
SaveInitialChargeDensity              F     # default value
UseNewDiagk              F     # default value
WriteBands              F     # default value
WriteKbands              F     # default value
WriteEigenvalues              F     # default value
WriteCoorStep              F     # default value
WriteMDhistory              F     # default value
WriteMDXmol              T     # default value
UseSaveData              F     # default value
SaveHS              F     # default value
FixAuxiliaryCell              F     # default value
NaiveAuxiliaryCell              F     # default value
ReInitialiseDM              T     # default value
DM.AllowReuse              T     # default value
DM.AllowExtrapolation              T     # default value
DM.NormalizationTolerance         0.1000000000E-04     # default value
DM.NormalizeDuringSCF              T     # default value
MullikenInSCF              F     # default value
WarningMinimumAtomicDistance          1.000000000     Bohr     # default value
BornCharge              F     # default value
ChangeKgridInMD              F     # default value
Diag.ParallelOverK              F     # default value
MD.RelaxCellOnly              F     # default value
MD.RemoveIntraMolecularPressure              F     # default value
COOP.Write              F     # default value
SaveRho              F     # default value
SaveDeltaRho              F     # default value
SaveRhoXC              F     # default value
SaveElectrostaticPotential              F     # default value
SaveNeutralAtomPotential              F     # default value
SaveTotalPotential              F     # default value
SaveIonicCharge              F     # default value
SaveBaderCharge              F     # default value
SaveTotalCharge              F     # default value
Siesta2Wannier90.WriteMmn              F     # default value
Siesta2Wannier90.WriteUnk              F     # default value
Siesta2Wannier90.WriteAmn              F     # default value
Siesta2Wannier90.WriteEig              F     # default value
Siesta2Wannier90.NumberOfBandsUp         0     # default value
Siesta2Wannier90.NumberOfBandsDown         0     # default value
Siesta2Wannier90.NumberOfBands         0     # default value
RcSpatial          0.000000000     Bohr     # default value
ProcessorGridX         1     # default value
ProcessorGridY         1     # default value
ProcessorGridZ         1     # default value
NumberOfEigenStates        23     # default value
TimeReversalSymmetryForKpoints              T     # default value
kgrid_cutoff          0.000000000     Bohr     # default value
LongOutput              F     # default value
WriteWaveFunctions              F     # default value
ForceAuxCell              F     # default value
AtomicCoordinatesFormat     Ang                                                                             
AtomCoorFormatOut     Ang                        # default value
LatticeConstant          0.000000000     Bohr     # default value
SCF.Pulay.Damping         -1.000000000         # default value
SCF.MixingWeightAfterPulay         0.5000000000         # default value
SCF.PulayMinimumHistory         2     # default value
SCF.PulayDmaxRegion          1000.000000         # default value
SCF.LinearMixingAfterPulay              F     # default value
SCF.Pulay.UseSVD              F     # default value
SCF.Pulay.DebugSVD              T     # default value
SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
MeshSubDivisions         2     # default value
LatticeConstant          0.000000000     Bohr     # default value
DirectPhi              F     # default value
SimulateDoping              F     # default value
LatticeConstant          0.000000000     Bohr     # default value
Diag.AllInOne              F     # default value
Diag.DivideAndConquer              T     # default value
Diag.NoExpert              F     # default value
Diag.PreRotate              F     # default value
Diag.Use2D              T     # default value
SingleExcitation              F     # default value
OccupationFunction     FD     # default value
OccupationFunction     FD     # default value
SCF.Want.Variational.EKS              F     # default value
DM.FormattedFiles              F     # default value
DM.FormattedInput              F     # default value
DM.FormattedOutput              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
SCF.Want.Variational.EKS              F     # default value
WriteCoorXmol              F     # default value
WriteCoorCerius              F     # default value
BasisPressure         0.2000000000     GPa     # default value
OpticalCalculation              F     # default value