Spelling mistake. You used: Optical.Energymaxmum 20.0 eV which is interpreted as nothing and so the program used the default value of 10Ry. Chris
2010/9/15 water20064335 <[email protected]> > Dears: > i just want to use the siesta to calculate the dielectric constant of > monolayer graphene.the files *.psf and filename.fdf are needed. > my fdf file is listed as follows: > > > SystemName Graphene > > SystemLabel Graphene > > NumberOfAtoms 2 > > NumberOfSpecies 1 > > %block ChemicalSpeciesLabel > > 1 6 C # Species index, atomic number, species label > > %endblock ChemicalSpeciesLabel > > LatticeConstant 2.46 Ang ## This is only valid for graphene case > > %block LatticeVectors > > 0.86600 0.500000 0.00000 > > 0.86600 -0.500000 0.00000 > > 0.00000 0.00 20.0000 > > %endblock LatticeVectors > > %block PAO.BasisSizes > > C DZP > > %endblock PAO.BasisSizes > > PAO.EnergyShift 250 meV > > PAO.SplitNorm 0.58 > > MeshCutoff 200.0 Ry > > XC.functional LDA > > XC.authors CA > > %block ProjectedDensityOfStates > > -30.00 30.00 0.05 1001 eV > > %endblock ProjectedDensityOfStates > > %block ExternalElectricField > > 0.00 0.00 0.00 V/Ang > > %endblock ExternalElectricField > > %block LocalDensityOfStates > > -10.00 5.00 eV > > %endblock LocalDensityOfStates > > %block WaveFuncKPoints > > 0.000 0.000 0.000 > > %endblock WaveFuncKPoints > > %block kgrid_Monkhorst_Pack > > 120 0 0 0.0 > > 0 120 0 0.0 > > 0 0 1 0.0 > > %endblock kgrid_Monkhorst_Pack > > MaxSCFIterations 500 # Maximum number of SCF iter > > DM.Tolerance 0.0001 # Tolerance in maximum difference > > DM.MixingWeight 0.12 # New DM amount for next SCF cycle > > DM.NumberPulay 4 > > DM.KickMixingWeight 0.02 > > SolutionMethod Diagon # OrderN or Diagon > > ElectronicTemperature 300 K > > MD.TypeOfRun Verlet # Type of dynamics: > > # - CG for optimization > > > # - Verlet for direct electronic > properties > > # - Nose > > # - Parrinello-Rahman > > # - Nose-Parrinello-Rahman > > # - Anneal > > MD.NumCGsteps 550 # Number of CG steps for > > # coordinate optimization > > MD.MaxForceTol 0.01 eV/Ang > > # Output options > > LongOutput T > > MD.UseSaveXV T > > MD.UseSaveCG T > > DM.UseSaveDM T > > SaveTotalCharge T > > SaveRho T > > SaveDeltaRho T > > SaveElectrostaticPotential T > > SaveTotalPotential T > > SaveIonicCharge T > > UseSaveData T > > WriteDM T > > WriteCoorInitial T > > WriteCoorStep T > > WriteCoorCerius T > > WriteCoorXmol T > > WriteForces T > > WriteMullikenPop 1 > > WriteEigenvalues T > > WriteBands T > > WriteKBands T > > WriteDenchar T > > WriteWaveFunctions T > > AtomicCoordinatesFormat Ang > > %block AtomicCoordinatesAndAtomicSpecies > > 0.00000 0.00000 0.00000 1 > > 1.42000 0.00000 0.00000 1 > > %endblock AtomicCoordinatesAndAtomicSpecies > > OpticalCalculation .true. > > %block Optical.Mesh > > 20 20 20 > > %endblock Optical.Mesh > > Optical.OffsetMesh .true. > > Optical.PolarizationType polarized > > %block Optical.Vector > > 1.0 0.0 0.0 > > %endblock Optical.Vector > > Optical.Broaden 0.2 eV > > Optical.Energymaxmum 20.0 eV > > Optical.EnergyMinimum 0.0 eV > > #the end > > the command is:siesta parallel 4<filename.fdf>filename.out & > > after the calculation,i can get the output file :SystemLable.EPSIMG > > the problem is i setting the maxmum energy is 20eV,the output file's energy > range is larger than that,i'm very confused about it. > > i'm eagering to know why.thanks !! > > > ------------------------------ > 全国最低价，天天在家冲照片，24小时发货上门！ <http://yxp.163.com/photo/ep.html?sss=fromyx0911>
