diff --git a/H2O/0_NORMAL_EXIT b/H2O/0_NORMAL_EXIT new file mode 100644 index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391 diff --git a/H2O/BASIS_ENTHALPY b/H2O/BASIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..f5da5f3b2b3de69d725762c4e34a4ddde1ac2b22 --- /dev/null +++ b/H2O/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -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 diff --git a/H2O/BASIS_HARRIS_ENTHALPY b/H2O/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000000000000000000000000000000000000..1a4c6464bc93b3f4e768adea96f3fc45de785e02 --- /dev/null +++ b/H2O/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,4 @@ + -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 diff --git a/H2O/CLOCK b/H2O/CLOCK new file mode 100644 index 0000000000000000000000000000000000000000..a6715ba116d96d394887ff1dc78e06dd27ac53f0 --- /dev/null +++ b/H2O/CLOCK @@ -0,0 +1,24 @@ +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 diff --git a/H2O/FORCE_STRESS b/H2O/FORCE_STRESS new file mode 100644 index 0000000000000000000000000000000000000000..1bd59de37fd9c0a11c8674226d5cf3f1c27006d3 --- /dev/null +++ b/H2O/FORCE_STRESS @@ -0,0 +1,8 @@ + -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 diff --git a/H2O/H.ion b/H2O/H.ion new file mode 100644 index 0000000000000000000000000000000000000000..4ee0bb1d883a50702619afc0caeeb04529d60942 --- /dev/null +++ b/H2O/H.ion @@ -0,0 +1,4055 @@ +<preamble> + +<basis_specs> +=============================================================================== +H Z= 1 Mass= 1.0100 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=1 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7090 3.7597 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.47718 +L=1 Nkbl=1 erefs: 0.10755E-02 +L=2 Nkbl=1 erefs: 0.20099E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + H pb rel nc + ATM3 25-JUL-06 Troullier-Martins + 1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/ +</pseudopotential_header> +</preamble> +H # Symbol +H # Label + 1 # Atomic number + 1.00000000000 # Valence charge + 1.01000000000 # Mass + 1.66244616085 # Self energy + 1 3 # Lmax for basis, no. of nl orbitals + 2 3 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 500 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1.26305997959 -0.431242888574E-05 + 1.26559624461 -0.386846672415E-05 diff --git a/H2O/H.ion.xml b/H2O/H.ion.xml new file mode 100644 index 0000000000000000000000000000000000000000..092127cad6afc59d522a09115383a845455e2b1e --- /dev/null +++ b/H2O/H.ion.xml @@ -0,0 +1,4656 @@ +<ion version="0.1"> +<symbol> H </symbol> +<label> H </label> +<z> 1 </z> +<valence> 1.00000000000 </valence> +<mass> 1.01000000000 </mass> +<self_energy> 1.66244616085 </self_energy> +<lmax_basis> 1 </lmax_basis> +<norbs_nl> 3 </norbs_nl> +<lmax_projs> 2 </lmax_projs> +<nprojs_nl> 3 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +H Z= 1 Mass= 1.0100 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=1 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 4.7090 3.7597 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs:-0.47718 +L=1 Nkbl=1 erefs: 0.10755E-02 +L=2 Nkbl=1 erefs: 0.20099E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + H pb rel nc + ATM3 25-JUL-06 Troullier-Martins + 1s 1.00r r= 1.09/2p 0.00r r= 1.09/3d 0.00r r= 1.09/4f 0.00r r= 1.09/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 1" + z=" 1" + ispol=" 0" + population=" 1.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.943685657399E-02 </delta> +<cutoff> 4.70899143042 </cutoff> +<data> + 0.00000000000 1.57468771010 + 0.943685657399E-02 1.57453645976 + 0.188737131480E-01 1.57410690135 + 0.283105697220E-01 1.57339114558 + 0.377474262960E-01 1.57238942334 + 0.471842828699E-01 1.57110206963 + 0.566211394439E-01 1.56952952286 + 0.660579960179E-01 1.56767232886 + 0.754948525919E-01 1.56553114643 + 0.849317091659E-01 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0.000 2 +-0.757 0.586 0.000 2 +%endblock AtomicCoordinatesAndAtomicSpecies +xc.functional GGA +xc.authors PBE diff --git a/H2O/NON_TRIMMED_KP_LIST b/H2O/NON_TRIMMED_KP_LIST new file mode 100644 index 0000000000000000000000000000000000000000..6c6b4d807d19382e392c03d03dfa9c8bb882363f --- /dev/null +++ b/H2O/NON_TRIMMED_KP_LIST @@ -0,0 +1,2 @@ + 1 + 1 0.000000 0.000000 0.000000 1.000000 diff --git a/H2O/O.ion b/H2O/O.ion new file mode 100644 index 0000000000000000000000000000000000000000..b175b7fa57c82c77b5b6e6b8305133d112a1fb6f --- /dev/null +++ b/H2O/O.ion @@ -0,0 +1,5572 @@ +<preamble> + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.3051 2.4792 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.9372 2.5420 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: -1.7598 +L=1 Nkbl=1 erefs:-0.66380 +L=2 Nkbl=1 erefs: 0.20309E-02 +L=3 Nkbl=1 erefs: 0.31526E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + O pb rel nc + ATM3 28-MAY-09 Troullier-Martins + 2s 2.00r r= 1.14/2p 4.00r r= 1.14/3d 0.00r r= 1.14/4f 0.00r r= 1.14/ +</pseudopotential_header> +</preamble> +O # Symbol +O # Label + 8 # Atomic number + 6.00000000000 # Valence charge + 16.0000000000 # Mass + 57.0668270359 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals + 3 4 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.662343354919E-02 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version="0.1"> +<symbol> O </symbol> +<label> O </label> +<z> 8 </z> +<valence> 6.00000000000 </valence> +<mass> 16.0000000000 </mass> +<self_energy> 57.0668270359 </self_energy> +<lmax_basis> 2 </lmax_basis> +<norbs_nl> 5 </norbs_nl> +<lmax_projs> 3 </lmax_projs> +<nprojs_nl> 4 </nprojs_nl> +<preamble> + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.3051 2.4792 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.9372 2.5420 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: -1.7598 +L=1 Nkbl=1 erefs:-0.66380 +L=2 Nkbl=1 erefs: 0.20309E-02 +L=3 Nkbl=1 erefs: 0.31526E-02 +=============================================================================== +</basis_specs> + +<pseudopotential_header> + O pb rel nc + ATM3 28-MAY-09 Troullier-Martins + 2s 2.00r r= 1.14/2p 4.00r r= 1.14/3d 0.00r r= 1.14/4f 0.00r r= 1.14/ +</pseudopotential_header> +</preamble> +<paos> +<orbital + l=" 0" + n=" 2" + z=" 1" + ispol=" 0" + population=" 2.00000000000" + > +<radfunc> +<npts> 500 </npts> +<delta> 0.662343354919E-02 </delta> +<cutoff> 3.30509334105 </cutoff> +<data> + 0.00000000000 1.30200531404 + 0.662343354919E-02 1.30201065041 + 0.132468670984E-01 1.30204168356 + 0.198703006476E-01 1.30209340853 + 0.264937341968E-01 1.30216582571 + 0.331171677459E-01 1.30225893593 + 0.397406012951E-01 1.30237273950 + 0.463640348443E-01 1.30250723565 + 0.529874683935E-01 1.30266242182 + 0.596109019427E-01 1.30283829275 + 0.662343354919E-01 1.30303483953 + 0.728577690411E-01 1.30325204844 + 0.794812025903E-01 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0.165581949477E-56 0.307338616032E-57 + 0.558481544282E-58 0.993281078416E-59 0.172858145840E-59 0.294268118869E-60 + 0.489905349305E-61 0.797398266912E-62 0.126855603861E-62 0.197192778584E-63 + 0.299428847324E-64 0.444007633950E-65 0.642765959196E-66 0.908136173338E-67 + 0.125185314268E-67 0.168316731521E-68 0.220667561332E-69 0.282001442252E-70 + 0.351179250114E-71 0.426022361050E-72 0.503294970802E-73 0.578838219157E-74 + 0.647881778988E-75 0.705488918814E-76 0.747143871865E-77 0.769235759233E-78 + 0.770021436856E-79 0.750696038337E-80 0.710733930245E-81 0.653238377829E-82 + 0.582634425359E-83 diff --git a/H2O/fdf-95611.log b/H2O/fdf-95611.log new file mode 100644 index 0000000000000000000000000000000000000000..8d6e33f2977a18880f439c0cef772430e1f30120 --- /dev/null +++ b/H2O/fdf-95611.log @@ -0,0 +1,292 @@ +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 diff --git a/H2O/h2o.BONDS b/H2O/h2o.BONDS new file mode 100644 index 0000000000000000000000000000000000000000..7e6e85e974ddf733f75a28b522291d02c8329089 --- /dev/null +++ b/H2O/h2o.BONDS @@ -0,0 +1,9 @@ +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 diff --git a/H2O/h2o.BONDS_FINAL b/H2O/h2o.BONDS_FINAL new file mode 100644 index 0000000000000000000000000000000000000000..7e6e85e974ddf733f75a28b522291d02c8329089 --- /dev/null +++ b/H2O/h2o.BONDS_FINAL @@ -0,0 +1,9 @@ +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 diff --git a/H2O/h2o.DM b/H2O/h2o.DM new file mode 100644 index 0000000000000000000000000000000000000000..51a52e953090327608517306718611a46d49a849 Binary files /dev/null and b/H2O/h2o.DM differ diff --git a/H2O/h2o.EIG b/H2O/h2o.EIG new file mode 100644 index 0000000000000000000000000000000000000000..b1f93c011bd7fad105d82b42a016809006c19452 --- /dev/null +++ b/H2O/h2o.EIG @@ -0,0 +1,5 @@ + -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 diff --git a/H2O/h2o.FA b/H2O/h2o.FA new file mode 100644 index 0000000000000000000000000000000000000000..8304a4e74779db25b3451c25ff3b27cb42d941f5 --- /dev/null +++ b/H2O/h2o.FA @@ -0,0 +1,4 @@ + 3 + 1 0.000000 -0.811101 0.000000 + 2 0.656672 0.421885 -0.000000 + 3 -0.656672 0.421885 -0.000000 diff --git a/H2O/h2o.KP b/H2O/h2o.KP new file mode 100644 index 0000000000000000000000000000000000000000..6c6b4d807d19382e392c03d03dfa9c8bb882363f --- /dev/null +++ b/H2O/h2o.KP @@ -0,0 +1,2 @@ + 1 + 1 0.000000 0.000000 0.000000 1.000000 diff --git a/H2O/h2o.ORB_INDX b/H2O/h2o.ORB_INDX new file mode 100644 index 0000000000000000000000000000000000000000..483e1d60a5f0d917af640d09d5be6207be5505bc --- /dev/null +++ b/H2O/h2o.ORB_INDX @@ -0,0 +1,45 @@ + 23 23 = orbitals in unit cell and supercell. See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 O 1 2 0 0 1 F s 3.305 0 0 0 1 + 2 1 1 O 2 2 0 0 2 F s 2.479 0 0 0 2 + 3 1 1 O 3 2 1 -1 1 F py 3.937 0 0 0 3 + 4 1 1 O 4 2 1 0 1 F pz 3.937 0 0 0 4 + 5 1 1 O 5 2 1 1 1 F px 3.937 0 0 0 5 + 6 1 1 O 6 2 1 -1 2 F py 2.542 0 0 0 6 + 7 1 1 O 7 2 1 0 2 F pz 2.542 0 0 0 7 + 8 1 1 O 8 2 1 1 2 F px 2.542 0 0 0 8 + 9 1 1 O 9 2 2 -2 1 T Pdxy 3.937 0 0 0 9 + 10 1 1 O 10 2 2 -1 1 T Pdyz 3.937 0 0 0 10 + 11 1 1 O 11 2 2 0 1 T Pdz2 3.937 0 0 0 11 + 12 1 1 O 12 2 2 1 1 T Pdxz 3.937 0 0 0 12 + 13 1 1 O 13 2 2 2 1 T Pdx2-y2 3.937 0 0 0 13 + 14 2 2 H 1 1 0 0 1 F s 4.709 0 0 0 14 + 15 2 2 H 2 1 0 0 2 F s 3.760 0 0 0 15 + 16 2 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 16 + 17 2 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 17 + 18 2 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 18 + 19 3 2 H 1 1 0 0 1 F s 4.709 0 0 0 19 + 20 3 2 H 2 1 0 0 2 F s 3.760 0 0 0 20 + 21 3 2 H 3 1 1 -1 1 T Ppy 4.709 0 0 0 21 + 22 3 2 H 4 1 1 0 1 T Ppz 4.709 0 0 0 22 + 23 3 2 H 5 1 1 1 1 T Ppx 4.709 0 0 0 23 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? (False|True) + sym = Symmetry name of real orbital + rc = Cutoff radius of orbital (Bohr) + isc = Unit cell indexes to which orbital belongs: + center(io) = center(iuo) + sum_(i=1:3) cell_vec(i) * isc(i) + iuo = Equivalent orbital in first unit cell + diff --git a/H2O/h2o.STRUCT_OUT b/H2O/h2o.STRUCT_OUT new file mode 100644 index 0000000000000000000000000000000000000000..e3be8eda6bb8fd8df0c93bb5800d101d6e338396 --- /dev/null +++ b/H2O/h2o.STRUCT_OUT @@ -0,0 +1,7 @@ + 7.147557908 0.000000000 0.000000000 + 0.000000000 5.677525022 0.000000000 + 0.000000000 0.000000000 5.482157908 + 3 + 1 8 0.000000000 0.000000000 0.000000000 + 2 1 0.105910300 0.103213988 0.000000000 + 2 1 -0.105910300 0.103213988 0.000000000 diff --git a/H2O/h2o.XV b/H2O/h2o.XV new file mode 100644 index 0000000000000000000000000000000000000000..9dca6cbc93f617b939ba10de21bdb79212f780bc --- /dev/null +++ b/H2O/h2o.XV @@ -0,0 +1,7 @@ + 13.506932289 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 10.728971633 0.000000000 0.000000000 0.000000000 0.000000000 + 0.000000000 0.000000000 10.359781147 0.000000000 0.000000000 0.000000000 + 3 + 1 8 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 + 2 1 1.430523246 1.107379950 0.000000000 0.000000000 0.000000000 0.000000000 + 2 1 -1.430523246 1.107379950 0.000000000 0.000000000 0.000000000 0.000000000 diff --git a/H2O/h2o.alloc b/H2O/h2o.alloc new file mode 100644 index 0000000000000000000000000000000000000000..b11991120258696cc85298b9def0a16bb19b991f --- /dev/null +++ b/H2O/h2o.alloc @@ -0,0 +1,8 @@ + + +Allocation summary at 2016/07/04 19:42:24.680 +02:00 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: diff --git a/H2O/h2o.fdf b/H2O/h2o.fdf new file mode 100644 index 0000000000000000000000000000000000000000..1dcc64904efd41c8ccd14d136594b416c248cdde --- /dev/null +++ b/H2O/h2o.fdf @@ -0,0 +1,19 @@ +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 \ No newline at end of file diff --git a/H2O/h2o.xml b/H2O/h2o.xml new file mode 100644 index 0000000000000000000000000000000000000000..bcdf1dd6ab265aab70955bd4619da2766556d76a --- /dev/null +++ b/H2O/h2o.xml @@ -0,0 +1,669 @@ +<?xml version="1.0" encoding="UTF-8"?> +<cml convention="CMLComp" fileId="h2o.xml" xmlns="http://www.xml-cml.org/schema" xmlns:siesta="http://www.uam.es/siesta/namespace" xmlns:siestaUnits="http://www.uam.es/siesta/namespace/units" xmlns:xsd="http://www.w3.org/2001/XMLSchema" xmlns:fpx="http://www.uszla.me.uk/fpx" xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:units="http://www.uszla.me.uk/FoX/units" xmlns:cmlUnits="http://www.xml-cml.org/units/units" xmlns:siUnits="http://www.xml-cml.org/units/siUnits" xmlns:atomicUnits="http://www.xml-cml.org/units/atomic"> + <metadata name="UUID" content="3d3b51e0-4230-11e6-5d6a-aa3cbf751299"/> + <metadataList> + <metadata name="siesta:Program" content="Siesta"/> + <metadata name="siesta:Version" content="siesta-4.0--500"/> + <metadata name="siesta:Arch" content="i686-pc-linux-gnu--unknown"/> + <metadata name="siesta:Flags" content="f95 -g -O2"/> + <metadata name="siesta:StartTime" content="2016-07-04T19-42-20"/> + <metadata name="siesta:Mode" content="Serial"/> + <metadata name="siesta:Nodes" content=" 1"/> + <metadata name="siesta:NetCDF" content="false"/> + </metadataList> + <module title="Initial System"> + <molecule> + <atomArray> + <atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + <atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">1.350693228917e1 0.000000000000e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 1.072897163290e1 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:angstrom" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 1.035978114693e1</latticeVector> + </lattice> + <property dictRef="siesta:shape"> + <scalar dataType="xsd:string">molecule</scalar> + </property> + </module> + <parameterList title="Input Parameters"> + <parameter dictRef="siesta:sname" name="SystemName"> + <scalar dataType="xsd:string">Water molecule</scalar> + </parameter> + <parameter dictRef="siesta:slabel" name="SystemLabel"> + <scalar dataType="xsd:string">h2o</scalar> + </parameter> + <parameter dictRef="siesta:verbosity" name="LongOutput"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter title="NumberOfSpecies" dictRef="siesta:ns"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">2</scalar> + </parameter> + <parameter name="WriteDenChar"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter name="WriteMullikenPop"> + <scalar dataType="xsd:integer" units="cmlUnits:dimensionless">0</scalar> + </parameter> + <parameter dictRef="siesta:g2max" name="MeshCutOff"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar> + </parameter> + <parameter dictRef="siesta:NetCharge" name="NetCharge"> + <scalar dataType="fpx:real" units="siestaUnits:e__">0.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:maxscf" name="MaxSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">50</scalar> + </parameter> + <parameter dictRef="siesta:minscf" name="MinSCFIterations"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:maxsav" name="DM.NumberPulay"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:broyden_maxit" name="DM.NumberBroyden"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:mix" name="DM.MixSCF1"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:pulfile" name="DM.PulayOnFile"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:avoid_first_after_kick" name="DM.Pulay.Avoid.First.After.Kick"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:wmix" name="DM.MixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">2.500000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:occtol" name="DM.OccupancyTolerance"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e-12</scalar> + </parameter> + <parameter dictRef="siesta:nkick" name="DM.NumberKick"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">0</scalar> + </parameter> + <parameter dictRef="siesta:wmixkick" name="DM.KickMixingWeight"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">5.000000000000e-1</scalar> + </parameter> + <parameter dictRef="siesta:dDtol" name="DM.Tolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eAng_3">1.000000000000e-4</scalar> + </parameter> + <parameter dictRef="siesta:ReqEnergyConv" name="DM.RequireEnergyConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:dEtol" name="DM.EnergyTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">1.000000000000e-5</scalar> + </parameter> + <parameter dictRef="siesta:ReqHarrisConv" name="DM.RequireHarrisConvergence"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:Harris_tolerance" name="DM.HarrisTolerance"> + <scalar dataType="fpx:real" units="siestaUnits:eV">7.349806700084e-7</scalar> + </parameter> + <parameter dictRef="siesta:usesavedm" name="DM.UseSaveDM"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:negl" name="NeglNonOverlapInt"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:SCFmethod" name="SolutionMethod"> + <scalar dataType="xsd:string">diagon</scalar> + </parameter> + <parameter dictRef="siesta:DaC" name="Diag.DivideAndConquer"> + <scalar dataType="xsd:boolean">true</scalar> + </parameter> + <parameter dictRef="siesta:MemoryFactor" name="Diag.Memory"> + <scalar dataType="fpx:real" units="cmlUnits:dimensionless">1.000000000000e0</scalar> + </parameter> + <parameter dictRef="siesta:etemp" name="ElectronicTemperature"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.900000000000e-3</scalar> + </parameter> + <parameter dictRef="siesta:fixspin" name="FixSpin"> + <scalar dataType="xsd:boolean">false</scalar> + </parameter> + <parameter dictRef="siesta:ts" name="TotalSpin"> + <scalar dataType="fpx:real" units="siestaUnits:eSpin">0.000000000000e0</scalar> + </parameter> + <parameter name="MD.TypeOfRun"> + <scalar dataType="xsd:string">Single-Point</scalar> + </parameter> + <parameter name="MD.BulkModulus"> + <scalar dataType="fpx:real" units="siestaUnits:Ry_Bohr__3">6.797730000000e-3</scalar> + </parameter> + </parameterList> + <propertyList dictRef="siesta:kpoints" title="k-points"> + <property dictRef="siesta:nkpnt"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </property> + <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/> + <property dictRef="siesta:kcutof"> + <scalar dataType="fpx:real" units="siestaUnits:angstrom">2.741078953993e0</scalar> + </property> + </propertyList> + <property dictRef="siesta:kscell"> + <matrix rows="3" columns="3" dataType="xsd:integer" units="siestaUnits:Ang">1 0 0 0 1 0 0 0 1</matrix> + </property> + <property dictRef="siesta:kdispl"> + <array size="3" dataType="fpx:real" units="siestaUnits:Ang">0.000000000000e0 0.000000000000e0 0.000000000000e0</array> + </property> + <module serial="1" dictRef="Single-Point" role="step"> + <molecule> + <atomArray> + <atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + <atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">7.147557907987e0 0.000000000000e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 5.677525021784e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.482157907987e0</latticeVector> + </lattice> + <crystal title="Lattice Parameters"> + <cellParameter latticeType="real" parameterType="length" units="units:angstrom">7.147558 5.677525 5.482158</cellParameter> + <cellParameter latticeType="real" parameterType="angle" units="units:degree">90.000000 90.000000 90.000000</cellParameter> + </crystal> + <propertyList> + <property dictRef="siesta:ntm" title="Mesh"> + <array size="3" dataType="xsd:integer" units="cmlUnits:countable">48 36 36</array> + </property> + <property dictRef="siesta:g2max" title="Requested Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.000000000000e2</scalar> + </property> + <property dictRef="siesta:g2mesh" title="Actual Cut-Off"> + <scalar dataType="fpx:real" units="siestaUnits:Ry">1.111190584512e2</scalar> + </property> + </propertyList> + <module serial="1" dictRef="SCF" role="step"> + <propertyList title="Energy Decomposition"> + <property dictRef="siesta:Ebs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-121.959346</scalar> + </property> + <property dictRef="siesta:Eions"> + <scalar dataType="fpx:real" units="siestaUnits:eV">821.677655</scalar> + </property> + <property dictRef="siesta:Ena"> + <scalar dataType="fpx:real" units="siestaUnits:eV">178.018554</scalar> + </property> + <property dictRef="siesta:Ekin"> + <scalar dataType="fpx:real" units="siestaUnits:eV">342.888076</scalar> + </property> + <property dictRef="siesta:Enl"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-49.035369</scalar> + </property> + <property dictRef="siesta:DEna"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-0.000002 </scalar> + </property> + <property dictRef="siesta:DUscf"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000 </scalar> + </property> + <property dictRef="siesta:DUext"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Exc"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-112.922910</scalar> + </property> + <property dictRef="siesta:Ecorrec"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emad"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emeta"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emm"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Ekinion"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:EharrsK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-467.597485</scalar> + </property> + <property dictRef="siesta:EtotK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-462.729306</scalar> + </property> + <property dictRef="siesta:FreeEK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-462.729306</scalar> + </property> + </propertyList> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-467.5974851</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-462.7293060</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-4.1445368</scalar> + </property> + </propertyList> + </module> + <module serial="2" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-468.2009446</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.2515910</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.1349658</scalar> + </property> + </propertyList> + </module> + <module serial="3" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-467.0759285</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.5203294</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1.4115788</scalar> + </property> + </propertyList> + </module> + <module serial="4" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9788798</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.6406958</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1.8521114</scalar> + </property> + </propertyList> + </module> + <module serial="5" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9693132</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7234367</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1.9798859</scalar> + </property> + </propertyList> + </module> + <module serial="6" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9682385</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.7847080</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0148852</scalar> + </property> + </propertyList> + </module> + <module serial="7" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680786</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.8305629</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0227379</scalar> + </property> + </propertyList> + </module> + <module serial="8" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680415</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.8649358</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0232105</scalar> + </property> + </propertyList> + </module> + <module serial="9" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680293</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.8907103</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0220861</scalar> + </property> + </propertyList> + </module> + <module serial="10" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680246</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9100394</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0209180</scalar> + </property> + </propertyList> + </module> + <module serial="11" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680227</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9245354</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0200271</scalar> + </property> + </propertyList> + </module> + <module serial="12" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680219</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9354071</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0194083</scalar> + </property> + </propertyList> + </module> + <module serial="13" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680215</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9435607</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0189934</scalar> + </property> + </propertyList> + </module> + <module serial="14" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680214</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9496759</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0187184</scalar> + </property> + </propertyList> + </module> + <module serial="15" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9542623</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0185364</scalar> + </property> + </propertyList> + </module> + <module serial="16" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9577020</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0184155</scalar> + </property> + </propertyList> + </module> + <module serial="17" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9602818</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0183347</scalar> + </property> + </propertyList> + </module> + <module serial="18" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9622167</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182803</scalar> + </property> + </propertyList> + </module> + <module serial="19" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9636679</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182433</scalar> + </property> + </propertyList> + </module> + <module serial="20" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9647562</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182179</scalar> + </property> + </propertyList> + </module> + <module serial="21" dictRef="SCF" role="step"> + <propertyList title="SCF Cycle"> + <property dictRef="siesta:Eharrs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + <property dictRef="siesta:FreeE"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9655725</scalar> + </property> + <property dictRef="siesta:Ef"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.0182004</scalar> + </property> + </propertyList> + </module> + <module title="SCF Finalization"> + <propertyList title="Final KS Energy"> + <property dictRef="siesta:E_KS"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar> + </property> + <property dictRef="siesta:E_KS_egg"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar> + </property> + </propertyList> + <propertyList title="Forces"> + <property dictRef="siesta:forces"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">3.274829452149e-14 -8.111006441392e-1 4.873471641664e-11 6.566716897811e-1 4.218847762304e-1 -2.563415113242e-11 -6.566716897812e-1 4.218847762304e-1 -2.563218161454e-11</matrix> + </property> + <property dictRef="siesta:ftot"> + <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.416373373087e-14 3.266890832160e-2 -2.531616330319e-12</array> + </property> + <property dictRef="siesta:fmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">8.111006441392e-1</scalar> + </property> + <property dictRef="siesta:fres"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">4.565928407568e-1</scalar> + </property> + <property dictRef="siesta:cfmax"> + <scalar dataType="fpx:real" units="siestaUnits:evpa">8.111006441392e-1</scalar> + </property> + </propertyList> + </module> + </module> + <module title="Finalization"> + <molecule> + <atomArray> + <atom elementType="O" x3="0.000000000000e0" y3="0.000000000000e0" z3="0.000000000000e0" ref="siesta:e001"/> + <atom elementType="H" x3="7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + <atom elementType="H" x3="-7.570000000000e-1" y3="5.860000000000e-1" z3="0.000000000000e0" ref="siesta:e002"/> + </atomArray> + </molecule> + <lattice dictRef="siesta:ucell"> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">7.147557907987e0 0.000000000000e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 5.677525021784e0 0.000000000000e0</latticeVector> + <latticeVector units="siestaUnits:Ang" dictRef="cml:latticeVector">0.000000000000e0 0.000000000000e0 5.482157907987e0</latticeVector> + </lattice> + <propertyList title="Eigenvalues"> + <property dictRef="siesta:E_Fermi" title="Fermi Energy"> + <scalar dataType="fpx:real" units="siestaUnits:ev">-2.01820</scalar> + </property> + <property dictRef="siesta:nkpoints" title="Number of k-points"> + <scalar dataType="xsd:integer" units="cmlUnits:countable">1</scalar> + </property> + <propertyList dictRef="siesta:kpt_band"> + <kpoint coords="0.000000000000e0 0.000000000000e0 0.000000000000e0" weight="1.000000000000e0"/> + <property dictRef="siesta:eigenenergies"> + <array size="23" dataType="fpx:real" units="siestaUnits:ev">-2.464690404643e1 -1.255425806414e1 -8.302681398022e0 -6.238449734362e0 2.036383399541e0 4.295235799946e0 1.061346247511e1 1.221265137444e1 1.304016540565e1 1.412931413750e1 1.566422584723e1 2.267140191520e1 2.554858606000e1 2.791666242970e1 2.852815148614e1 3.259313246676e1 4.450451657440e1 4.454666327181e1 4.699399087227e1 5.004076208245e1 5.170242291981e1 7.189650212657e1 9.649247008888e1</array> + </property> + </propertyList> + </propertyList> + <propertyList title="Energy Decomposition"> + <property dictRef="siesta:Ebs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-103.484586</scalar> + </property> + <property dictRef="siesta:Eions"> + <scalar dataType="fpx:real" units="siestaUnits:eV">821.677655</scalar> + </property> + <property dictRef="siesta:Ena"> + <scalar dataType="fpx:real" units="siestaUnits:eV">178.018554</scalar> + </property> + <property dictRef="siesta:Ekin"> + <scalar dataType="fpx:real" units="siestaUnits:eV">353.326815</scalar> + </property> + <property dictRef="siesta:Enl"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-58.450283</scalar> + </property> + <property dictRef="siesta:DEna"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-2.825552</scalar> + </property> + <property dictRef="siesta:DUscf"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.746459</scalar> + </property> + <property dictRef="siesta:DUext"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Exc"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-116.106360</scalar> + </property> + <property dictRef="siesta:Ecorrec"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emad"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emeta"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Emm"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:Ekinion"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.000000</scalar> + </property> + <property dictRef="siesta:EharrsK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar> + </property> + <property dictRef="siesta:EtotK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar> + </property> + <property dictRef="siesta:FreeEK"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.968021</scalar> + </property> + </propertyList> + <propertyList title="Final Energy"> + <property dictRef="siesta:Ebs"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-103.4845865</scalar> + </property> + <property dictRef="siesta:Ekin"> + <scalar dataType="fpx:real" units="siestaUnits:eV">353.3268148</scalar> + </property> + <property dictRef="siesta:Uscf"> + <scalar dataType="fpx:real" units="siestaUnits:eV">382.8176771</scalar> + </property> + <property dictRef="siesta:DUext"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar> + </property> + <property dictRef="siesta:Exc"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-116.1063599</scalar> + </property> + <property dictRef="siesta:I-e"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-1071.7951862</scalar> + </property> + <property dictRef="siesta:I-I"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-15.2109671</scalar> + </property> + <property dictRef="siesta:Ekinion"> + <scalar dataType="fpx:real" units="siestaUnits:eV">0.0000000</scalar> + </property> + <property dictRef="siesta:Etot"> + <scalar dataType="fpx:real" units="siestaUnits:eV">-466.9680213</scalar> + </property> + </propertyList> + <propertyList title="Force Summary"> + <property dictRef="siesta:forces"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:evpa">3.274829452149e-14 -8.111006441392e-1 4.873471641664e-11 6.566716897811e-1 4.218847762304e-1 -2.563415113242e-11 -6.566716897812e-1 4.218847762304e-1 -2.563218161454e-11</matrix> + </property> + <property dictRef="siesta:ftot"> + <array size="3" dataType="fpx:real" units="siestaUnits:evpa">-2.416373373087e-14 3.266890832160e-2 -2.531616330319e-12</array> + </property> + </propertyList> + <property dictRef="siesta:stress"> + <matrix rows="3" columns="3" dataType="fpx:real" units="siestaUnits:eV_Ang__3">-4.373347776727e-3 6.745802741138e-17 1.218734754844e-17 3.009995906217e-17 -2.306388343096e-3 -8.465961651735e-16 -4.874450948573e-17 1.335426843588e-13 -3.327886054145e-4</matrix> + </property> + <propertyList title="Final Pressure"> + <property dictRef="siesta:cellvol" title="cell volume"> + <scalar dataType="fpx:real" units="siestaUnits:Ang__3">2.224683738456e2</scalar> + </property> + <property dictRef="siesta:pressSol" title="Pressure of Solid"> + <scalar dataType="fpx:real" units="siestaUnits:kbar">3.745141567511e0</scalar> + </property> + <property dictRef="siesta:pressMol" title="Pressure of Molecule"> + <scalar dataType="fpx:real" units="siestaUnits:kbar">2.020797337876e-1</scalar> + </property> + </propertyList> + <property dictRef="siesta:dipol" title="Electric dipole"> + <array size="3" dataType="fpx:real" units="siestaUnits:Debye">9.592666158565e-16 1.359016909961e0 3.498762191815e-11</array> + </property> + </module> + <metadata name="siesta:EndTime" content="2016-07-04T19-42-24"/> + <metadata name="dc:contributor" content="FoX-4.1.0 (http://www.uszla.me.uk/FoX)"/> +</cml> diff --git a/H2O/out b/H2O/out new file mode 100644 index 0000000000000000000000000000000000000000..7ebc141ea0c3342ce19851ef566d0ef7fb912079 --- /dev/null +++ b/H2O/out @@ -0,0 +1,603 @@ +Siesta Version: siesta-4.0--500 +Architecture : i686-pc-linux-gnu--unknown +Compiler flags: f95 -g -O2 +PP flags : -DFC_HAVE_FLUSH -DFC_HAVE_ABORT +SERIAL version + +* Running in serial mode +>> Start of run: 4-JUL-2016 19:42:20 + + *********************** + * WELCOME TO SIESTA * + *********************** + +reinit: Reading from standard input +************************** Dump of input data file **************************** +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 +************************** End of input data file ***************************** + +reinit: ----------------------------------------------------------------------- +reinit: System Name: Water molecule +reinit: ----------------------------------------------------------------------- +reinit: System Label: h2o +reinit: ----------------------------------------------------------------------- + +initatom: Reading input for the pseudopotentials and atomic orbitals ---------- + Species number: 1 Label: O Atomic number: 8 + Species number: 2 Label: H Atomic number: 1 +Ground state valence configuration: 2s02 2p04 +Reading pseudopotential information in formatted form from O.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +2s( 2.00) rc: 1.14 +2p( 4.00) rc: 1.14 +3d( 0.00) rc: 1.14 +4f( 0.00) rc: 1.14 +Ground state valence configuration: 1s01 +Reading pseudopotential information in formatted form from H.psf + +Pseudopotential generated from a relativistic atomic calculation +There are spin-orbit pseudopotentials available +Spin-orbit interaction is not included in this calculation + +Valence configuration for pseudopotential generation: +1s( 1.00) rc: 1.09 +2p( 0.00) rc: 1.09 +3d( 0.00) rc: 1.09 +4f( 0.00) rc: 1.09 +For O, standard SIESTA heuristics set lmxkb to 3 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. +For H, standard SIESTA heuristics set lmxkb to 2 + (one more than the basis l, including polarization orbitals). +Use PS.lmax or PS.KBprojectors blocks to override. + +<basis_specs> +=============================================================================== +O Z= 8 Mass= 16.000 Charge= 0.17977+309 +Lmxo=1 Lmxkb= 3 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=0 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=2 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for O (Z = 8) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 6.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 1.1420 +V l=1 = -2*Zval/r beyond r= 1.1420 +V l=2 = -2*Zval/r beyond r= 1.1420 +V l=3 = -2*Zval/r beyond r= 1.1420 +All V_l potentials equal beyond r= 1.1278 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 1.1420 + +VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.37759 +atom: Maximum radius for r*vlocal+2*Zval: 1.18566 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 +GHOST: No ghost state for L = 3 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 1.278025 el= -1.759792 Ekb= 9.084139 kbcos= 0.329569 + l= 1 rc= 1.262145 el= -0.663799 Ekb= -7.981946 kbcos= -0.392569 + l= 2 rc= 1.791199 el= 0.002031 Ekb= -1.973642 kbcos= -0.003480 + l= 3 rc= 2.107308 el= 0.003153 Ekb= -0.869991 kbcos= -0.000331 + +KBgen: Total number of Kleinman-Bylander projectors: 16 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 2s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 3.305093 + energy = -1.742190 + kinetic = 1.636125 + potential(screened) = -3.378315 + potential(ionic) = -11.352901 + + izeta = 2 + rmatch = 2.479194 + splitnorm = 0.150000 + energy = -1.461984 + kinetic = 2.528197 + potential(screened) = -3.990181 + potential(ionic) = -12.565919 + +SPLIT: Orbitals with angular momentum L= 1 + +SPLIT: Basis orbitals for state 2p + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 3.937239 + energy = -0.645821 + kinetic = 4.987367 + potential(screened) = -5.633188 + potential(ionic) = -13.409643 + + izeta = 2 + rmatch = 2.541963 + splitnorm = 0.150000 + energy = -0.356533 + kinetic = 7.472349 + potential(screened) = -7.828882 + potential(ionic) = -16.506091 + +POLgen: Perturbative polarization orbital with L= 2 + +POLgen: Polarization orbital for state 2p + + izeta = 1 + rc = 3.937239 + energy = 2.424640 + kinetic = 4.743467 + potential(screened) = -2.318828 + potential(ionic) = -8.626408 +atom: Total number of Sankey-type orbitals: 13 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 2s( 2.00) + 2p( 4.00) +Vna: chval, zval: 6.00000 6.00000 + +Vna: Cut-off radius for the neutral-atom potential: 3.937239 + +atom: _________________________________________________________________________ + +<basis_specs> +=============================================================================== +H Z= 1 Mass= 1.0100 Charge= 0.17977+309 +Lmxo=0 Lmxkb= 2 BasisType=split Semic=F +L=0 Nsemic=0 Cnfigmx=1 + n=1 nzeta=2 polorb=1 + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 0.0000 0.0000 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +=============================================================================== +</basis_specs> + +atom: Called for H (Z = 1) + +read_vps: Pseudopotential generation method: +read_vps: ATM3 Troullier-Martins +Total valence charge: 1.00000 + +xc_check: Exchange-correlation functional: +xc_check: GGA Perdew, Burke & Ernzerhof 1996 +V l=0 = -2*Zval/r beyond r= 1.0754 +V l=1 = -2*Zval/r beyond r= 1.0620 +V l=2 = -2*Zval/r beyond r= 1.0620 +All V_l potentials equal beyond r= 1.0754 +This should be close to max(r_c) in ps generation +All pots = -2*Zval/r beyond r= 1.0754 + +VLOCAL1: 99.0% of the norm of Vloc inside 37.534 Ry +VLOCAL1: 99.9% of the norm of Vloc inside 85.540 Ry +atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.26560 +atom: Maximum radius for r*vlocal+2*Zval: 1.06202 +GHOST: No ghost state for L = 0 +GHOST: No ghost state for L = 1 +GHOST: No ghost state for L = 2 + +KBgen: Kleinman-Bylander projectors: + l= 0 rc= 1.234287 el= -0.477184 Ekb= -2.219172 kbcos= -0.300759 + l= 1 rc= 1.585560 el= 0.001076 Ekb= -0.508658 kbcos= -0.016807 + l= 2 rc= 1.889267 el= 0.002010 Ekb= -0.204834 kbcos= -0.001615 + +KBgen: Total number of Kleinman-Bylander projectors: 9 +atom: ------------------------------------------------------------------------- + +atom: SANKEY-TYPE ORBITALS: +atom: Selected multiple-zeta basis: split + +SPLIT: Orbitals with angular momentum L= 0 + +SPLIT: Basis orbitals for state 1s + +SPLIT: PAO cut-off radius determined from an +SPLIT: energy shift= 0.020000 Ry + + izeta = 1 + lambda = 1.000000 + rc = 4.708991 + energy = -0.457736 + kinetic = 0.990127 + potential(screened) = -1.447864 + potential(ionic) = -1.976652 + + izeta = 2 + rmatch = 3.759707 + splitnorm = 0.150000 + energy = -0.338970 + kinetic = 1.603674 + potential(screened) = -1.942644 + potential(ionic) = -2.493467 + +POLgen: Perturbative polarization orbital with L= 1 + +POLgen: Polarization orbital for state 1s + + izeta = 1 + rc = 4.708991 + energy = 0.764558 + kinetic = 1.470191 + potential(screened) = -0.705634 + potential(ionic) = -1.198294 +atom: Total number of Sankey-type orbitals: 5 + +atm_pop: Valence configuration (for local Pseudopot. screening): + 1s( 1.00) +Vna: chval, zval: 1.00000 1.00000 + +Vna: Cut-off radius for the neutral-atom potential: 4.708991 + +atom: _________________________________________________________________________ + +prinput: Basis input ---------------------------------------------------------- + +PAO.BasisType split + +%block ChemicalSpeciesLabel + 1 8 O # Species index, atomic number, species label + 2 1 H # Species index, atomic number, species label +%endblock ChemicalSpeciesLabel + +%block PAO.Basis # Define Basis set +O 2 # Species label, number of l-shells + n=2 0 2 # n, l, Nzeta + 3.305 2.479 + 1.000 1.000 + n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 3.937 2.542 + 1.000 1.000 +H 1 # Species label, number of l-shells + n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol + 4.709 3.760 + 1.000 1.000 +%endblock PAO.Basis + +prinput: ---------------------------------------------------------------------- + +coor: Atomic-coordinates input format = Cartesian coordinates +coor: (in Angstroms) + +siesta: Atomic coordinates (Bohr) and species +siesta: 0.00000 0.00000 0.00000 1 1 +siesta: 1.43052 1.10738 0.00000 2 2 +siesta: -1.43052 1.10738 0.00000 2 3 + +siesta: Automatic unit cell vectors (Ang): +siesta: 7.147558 0.000000 0.000000 +siesta: 0.000000 5.677525 0.000000 +siesta: 0.000000 0.000000 5.482158 + +siesta: System type = molecule + +initatomlists: Number of atoms, orbitals, and projectors: 3 23 34 + +siesta: ******************** Simulation parameters **************************** +siesta: +siesta: The following are some of the parameters of the simulation. +siesta: A complete list of the parameters used, including default values, +siesta: can be found in file out.fdf +siesta: +redata: Non-Collinear-spin run = F +redata: SpinPolarized (Up/Down) run = F +redata: Number of spin components = 1 +redata: Long output = F +redata: Number of Atomic Species = 2 +redata: Charge density info will appear in .RHO file +redata: Write Mulliken Pop. = NO +redata: Mesh Cutoff = 100.0000 Ry +redata: Net charge of the system = 0.0000 |e| +redata: Min. number of SCF Iter = 0 +redata: Max. number of SCF Iter = 50 +redata: Mix DM or H after convergence = F +redata: Recompute H after scf cycle = F +redata: Mixing is linear +redata: Mix DM in first SCF step ? = F +redata: Write Pulay info on disk? = F +redata: Discard 1st Pulay DM after kick = F +redata: New DM Mixing Weight = 0.2500 +redata: New DM Occupancy tolerance = 0.000000000001 +redata: No kicks to SCF +redata: DM Mixing Weight for Kicks = 0.5000 +redata: DM Tolerance for SCF = 0.000100 +redata: Require (free) Energy convergence in SCF = F +redata: DM (free)Energy tolerance for SCF = 0.000010 eV +redata: Require Harris convergence for SCF = F +redata: DM Harris energy tolerance for SCF = 0.000010 eV +redata: Using Saved Data (generic) = F +redata: Use continuation files for DM = F +redata: Neglect nonoverlap interactions = F +redata: Method of Calculation = Diagonalization +redata: Divide and Conquer = T +redata: Electronic Temperature = 0.0019 Ry +redata: Fix the spin of the system = F +redata: Dynamics option = Single-point calculation +redata: *********************************************************************** +Total number of electrons: 8.000000 +Total ionic charge: 8.000000 + Kpoints in: 1 . Kpoints trimmed: 1 + +siesta: k-grid: Number of k-points = 1 +siesta: k-grid: Cutoff (effective) = 2.741 Ang +siesta: k-grid: Supercell and displacements +siesta: k-grid: 1 0 0 0.000 +siesta: k-grid: 0 1 0 0.000 +siesta: k-grid: 0 0 1 0.000 + + ==================================== + Single-point calculation + ==================================== + +outcell: Unit cell vectors (Ang): + 7.147558 0.000000 0.000000 + 0.000000 5.677525 0.000000 + 0.000000 0.000000 5.482158 + +outcell: Cell vector modules (Ang) : 7.147558 5.677525 5.482158 +outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000 +outcell: Cell volume (Ang**3) : 222.4684 +New_DM. Step: 1 +Initializing Density Matrix... +New grid distribution: 1 + 1 1: 24 1: 18 1: 18 + +InitMesh: MESH = 48 x 36 x 36 = 62208 +InitMesh: (bp) = 24 x 18 x 18 = 7776 +InitMesh: Mesh cutoff (required, used) = 100.000 111.119 Ry +ExtMesh (bp) on 0 = 60 x 50 x 54 = 162000 +PhiOnMesh: Number of (b)points on node 0 = 7776 +PhiOnMesh: nlist on node 0 = 38628 + +stepf: Fermi-Dirac step function + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -121.959346 +siesta: Eions = 821.677655 +siesta: Ena = 178.018554 +siesta: Ekin = 342.888076 +siesta: Enl = -49.035369 +siesta: DEna = -0.000002 +siesta: DUscf = 0.000000 +siesta: DUext = 0.000000 +siesta: Exc = -112.922910 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -467.597485 +siesta: Etot = -462.729306 +siesta: FreeEng = -462.729306 + + scf: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV) + scf: 1 -467.5975 -462.7293 -462.7293 1.37586 -4.1445 +timer: Routine,Calls,Time,% = IterSCF 1 0.112 6.97 + scf: 2 -468.2009 -466.2516 -466.2516 0.20424 0.1350 + scf: 3 -467.0759 -466.5203 -466.5203 0.05945 -1.4116 + scf: 4 -466.9789 -466.6407 -466.6407 0.02173 -1.8521 + scf: 5 -466.9693 -466.7234 -466.7234 0.01082 -1.9799 + scf: 6 -466.9682 -466.7847 -466.7847 0.00631 -2.0149 + scf: 7 -466.9681 -466.8306 -466.8306 0.00412 -2.0227 + scf: 8 -466.9680 -466.8649 -466.8649 0.00287 -2.0232 + scf: 9 -466.9680 -466.8907 -466.8907 0.00219 -2.0221 + scf: 10 -466.9680 -466.9100 -466.9100 0.00165 -2.0209 + scf: 11 -466.9680 -466.9245 -466.9245 0.00124 -2.0200 + scf: 12 -466.9680 -466.9354 -466.9354 0.00093 -2.0194 + scf: 13 -466.9680 -466.9436 -466.9436 0.00070 -2.0190 + scf: 14 -466.9680 -466.9497 -466.9497 0.00053 -2.0187 + scf: 15 -466.9680 -466.9543 -466.9543 0.00040 -2.0185 + scf: 16 -466.9680 -466.9577 -466.9577 0.00030 -2.0184 + scf: 17 -466.9680 -466.9603 -466.9603 0.00023 -2.0183 + scf: 18 -466.9680 -466.9622 -466.9622 0.00017 -2.0183 + scf: 19 -466.9680 -466.9637 -466.9637 0.00013 -2.0182 + scf: 20 -466.9680 -466.9648 -466.9648 0.00010 -2.0182 + scf: 21 -466.9680 -466.9656 -466.9656 0.00008 -2.0182 + +SCF Convergence by dMax criterion +max |DM_out - DM_in|: 0.00007633 +SCF cycle converged after 21 iterations + +Using DM_out to compute the final energy and forces + +siesta: E_KS(eV) = -466.9680 + +siesta: E_KS - E_eggbox = -466.9680 + +siesta: Atomic forces (eV/Ang): +---------------------------------------- + Tot -0.000000 0.032669 -0.000000 +---------------------------------------- + Max 0.811101 + Res 0.456593 sqrt( Sum f_i^2 / 3N ) +---------------------------------------- + Max 0.811101 constrained + +Stress-tensor-Voigt (kbar): -7.01 -3.70 -0.53 0.00 0.00 -0.00 +(Free)E + p*V (eV/cell) -466.4480 +Target enthalpy (eV/cell) -466.9680 + +siesta: Program's energy decomposition (eV): +siesta: Ebs = -103.484586 +siesta: Eions = 821.677655 +siesta: Ena = 178.018554 +siesta: Ekin = 353.326815 +siesta: Enl = -58.450283 +siesta: DEna = -2.825552 +siesta: DUscf = 0.746459 +siesta: DUext = 0.000000 +siesta: Exc = -116.106360 +siesta: eta*DQ = 0.000000 +siesta: Emadel = 0.000000 +siesta: Emeta = 0.000000 +siesta: Emolmec = 0.000000 +siesta: Ekinion = 0.000000 +siesta: Eharris = -466.968021 +siesta: Etot = -466.968021 +siesta: FreeEng = -466.968021 + +siesta: Final energy (eV): +siesta: Band Struct. = -103.484586 +siesta: Kinetic = 353.326815 +siesta: Hartree = 382.817677 +siesta: Ext. field = 0.000000 +siesta: Exch.-corr. = -116.106360 +siesta: Ion-electron = -1071.795186 +siesta: Ion-ion = -15.210967 +siesta: Ekinion = 0.000000 +siesta: Total = -466.968021 + +siesta: Atomic forces (eV/Ang): +siesta: 1 0.000000 -0.811101 0.000000 +siesta: 2 0.656672 0.421885 -0.000000 +siesta: 3 -0.656672 0.421885 -0.000000 +siesta: ---------------------------------------- +siesta: Tot -0.000000 0.032669 -0.000000 + +siesta: Stress tensor (static) (eV/Ang**3): +siesta: -0.004373 0.000000 0.000000 +siesta: 0.000000 -0.002306 -0.000000 +siesta: -0.000000 0.000000 -0.000333 + +siesta: Cell volume = 222.468374 Ang**3 + +siesta: Pressure (static): +siesta: Solid Molecule Units +siesta: 0.00002546 0.00000137 Ry/Bohr**3 +siesta: 0.00233751 0.00012613 eV/Ang**3 +siesta: 3.74514157 0.20207973 kBar +(Free)E+ p_basis*V_orbitals = -466.414943 +(Free)Eharris+ p_basis*V_orbitals = -466.414943 + +siesta: Electric dipole (a.u.) = 0.000000 0.534678 0.000000 +siesta: Electric dipole (Debye) = 0.000000 1.359017 0.000000 + +timer: Elapsed wall time (sec) = 4.225 +timer: CPU execution times (sec): + +Routine Calls Time/call Tot.time % +siesta 1 3.884 3.884 100.00 +Setup 1 0.236 0.236 6.08 +bands 1 0.000 0.000 0.00 +KSV_init 1 0.000 0.000 0.00 +IterGeom 1 3.648 3.648 93.92 +state_init 1 0.220 0.220 5.66 +hsparse 1 0.000 0.000 0.00 +overlap 1 0.220 0.220 5.66 +Setup_H0 1 1.040 1.040 26.78 +naefs 2 0.000 0.000 0.00 +MolMec 2 0.000 0.000 0.00 +kinefsm 2 0.104 0.208 5.36 +nlefsm 2 0.380 0.760 19.57 +DHSCF_Init 1 0.072 0.072 1.85 +DHSCF1 1 0.012 0.012 0.31 +INITMESH 1 0.000 0.000 0.00 +DHSCF2 1 0.060 0.060 1.54 +REMESH 1 0.000 0.000 0.00 +REORD 52 0.000 0.004 0.10 +PHION 1 0.048 0.048 1.24 +COMM_BSC 47 0.000 0.004 0.10 +POISON 23 0.004 0.092 2.37 +fft 46 0.001 0.056 1.44 +IterSCF 21 0.106 2.216 57.05 +setup_H 21 0.105 2.200 56.64 +DHSCF 22 0.108 2.368 60.97 +DHSCF3 22 0.104 2.296 59.11 +rhoofd 22 0.007 0.164 4.22 +cellXC 22 0.088 1.944 50.05 +vmat 22 0.003 0.064 1.65 +compute_dm 21 0.001 0.012 0.31 +diagon 21 0.001 0.012 0.31 +r-eigvec 21 0.001 0.012 0.31 +r-buildHS 21 0.000 0.000 0.00 +rdiag 21 0.001 0.012 0.31 +rdiag1 21 0.000 0.004 0.10 +rdiag2 21 0.000 0.000 0.00 +rdiag3 21 0.000 0.008 0.21 +rdiag4 21 0.000 0.000 0.00 +r-buildD 21 0.000 0.000 0.00 +MIXER 20 0.000 0.000 0.00 +WriteDM 21 0.000 0.000 0.00 +PostSCF 1 0.172 0.172 4.43 +DHSCF4 1 0.072 0.072 1.85 +dfscf 1 0.056 0.056 1.44 +overfsm 1 0.000 0.000 0.00 +state_analysis 1 0.000 0.000 0.00 +siesta_move 1 0.000 0.000 0.00 +optical 1 0.000 0.000 0.00 + +>> End of run: 4-JUL-2016 19:42:24