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Commit 02c598c0 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
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initial test case for Siesta

parent 1c7fa1cb
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H2O/BASIS_ENTHALPY 0 → 100644
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-466.41494320905912
The above number is the electronic (free)energy: -466.96802127519641
Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa)
times the orbital volume (in Bohr**3): 2989.9825130944155
H2O/BASIS_HARRIS_ENTHALPY 0 → 100644
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-466.41494320989051
The above number is the electronic (free) harris energy: -466.96802127602780
Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa)
times the orbital volume (in Bohr**3): 2989.9825130944155
H2O/CLOCK 0 → 100644
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Start of run 0.000
-------------- end of scf step 1.974
-------------- end of scf step 2.079
-------------- end of scf step 2.184
-------------- end of scf step 2.289
-------------- end of scf step 2.394
-------------- end of scf step 2.498
-------------- end of scf step 2.603
-------------- end of scf step 2.708
-------------- end of scf step 2.813
-------------- end of scf step 2.918
-------------- end of scf step 3.025
-------------- end of scf step 3.130
-------------- end of scf step 3.235
-------------- end of scf step 3.339
-------------- end of scf step 3.443
-------------- end of scf step 3.548
-------------- end of scf step 3.653
-------------- end of scf step 3.759
-------------- end of scf step 3.864
-------------- end of scf step 3.971
-------------- end of scf step 4.076
--- end of geometry step 4.250
End of run 4.252
H2O/FORCE_STRESS 0 → 100644
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-34.3212469149
-0.000047631 0.000000000 0.000000000
0.000000000 -0.000025120 -0.000000000
-0.000000000 0.000000000 -0.000003624
3
1 8 0.000000000 -0.031546532 0.000000000 O
2 1 0.025540252 0.016408570 -0.000000000 H
2 1 -0.025540252 0.016408570 -0.000000000 H
H2O/H.ion 0 → 100644
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H2O/H.ion.xml 0 → 100644
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H2O/H.psf 0 → 100644
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H2O/INPUT_TMP.95611 0 → 100644
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SystemName Water molecule
SystemLabel h2o
NumberOfAtoms 3
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 8 O # Species index, atomic number, species label
2 1 H
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1
0.757 0.586 0.000 2
-0.757 0.586 0.000 2
%endblock AtomicCoordinatesAndAtomicSpecies
xc.functional GGA
xc.authors PBE
H2O/NON_TRIMMED_KP_LIST 0 → 100644
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1
1 0.000000 0.000000 0.000000 1.000000
H2O/O.ion 0 → 100644
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H2O/O.ion.xml 0 → 100644
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H2O/O.psf 0 → 100644
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H2O/fdf-95611.log 0 → 100644
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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
H2O/h2o.BONDS 0 → 100644
View file @ 02c598c0
Neighbors of: 1 O at: 0.0000 0.0000 0.0000
2 H 0.9573 Ang. Really at: 1.4305 1.1074 0.0000
3 H 0.9573 Ang. Really at: -1.4305 1.1074 0.0000
Neighbors of: 2 H at: 1.4305 1.1074 0.0000
1 O 0.9573 Ang. Really at: 0.0000 -0.0000 0.0000
3 H 1.5140 Ang. Really at: -1.4305 1.1074 0.0000
Neighbors of: 3 H at: -1.4305 1.1074 0.0000
1 O 0.9573 Ang. Really at: -0.0000 -0.0000 0.0000
2 H 1.5140 Ang. Really at: 1.4305 1.1074 0.0000
H2O/h2o.BONDS_FINAL 0 → 100644
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Neighbors of: 1 O at: 0.0000 0.0000 0.0000
2 H 0.9573 Ang. Really at: 1.4305 1.1074 0.0000
3 H 0.9573 Ang. Really at: -1.4305 1.1074 0.0000
Neighbors of: 2 H at: 1.4305 1.1074 0.0000
1 O 0.9573 Ang. Really at: 0.0000 -0.0000 0.0000
3 H 1.5140 Ang. Really at: -1.4305 1.1074 0.0000
Neighbors of: 3 H at: -1.4305 1.1074 0.0000
1 O 0.9573 Ang. Really at: -0.0000 -0.0000 0.0000
2 H 1.5140 Ang. Really at: 1.4305 1.1074 0.0000
H2O/h2o.DM 0 → 100644
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File added
H2O/h2o.EIG 0 → 100644
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-2.0182
23 1 1
1 -24.64690 -12.55426 -8.30268 -6.23845 2.03638 4.29524 10.61346 12.21265 13.04017 14.12931
15.66423 22.67140 25.54859 27.91666 28.52815 32.59313 44.50452 44.54666 46.99399 50.04076
51.70242 71.89650 96.49247
H2O/h2o.FA 0 → 100644
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3
1 0.000000 -0.811101 0.000000
2 0.656672 0.421885 -0.000000
3 -0.656672 0.421885 -0.000000
H2O/h2o.KP 0 → 100644
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1
1 0.000000 0.000000 0.000000 1.000000
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