Fen,
Your calculation dosen't converge, it may be helpful if you set parameters such as DM.MixingWeight, DM.NumberPulay, ElectronicTemperature. Good Luck fzp -----Original E-mail----- From: "Fen Hong" <gm030...@gmail.com> Sent time: 2010-01-19 10:14:23 To: siesta-l@uam.es CC: Subject: Re: [SIESTA-L] How to fix the layer of the suface. By fix the atom position? This is the inputfile and there is no xyz file because it have not finished yet. NumberOfAtoms 51 NumberOfSpecies 5 %block ChemicalSpeciesLabel 1 79 Au 2 1 H 3 6 C 4 7 N 5 8 O %endblock ChemicalSpeciesLabel PAO.BasisType split PAO.BasisSize DZP PAO.EnergyShift 200 meV LatticeConstant 8.6514 Ang %block Latticeparameters 1 1 3.128 90. 90. 120. %endblock AtomicCoordinatesFormat Ang 0.003996234 -0.002307227 0.999989353 1 0.003996234 -0.002307227 8.063812162 1 1.445893027 0.830172274 5.709204559 1 0.003996234 1.662651776 3.354596956 1 2.887789820 -0.002307227 0.999989353 1 2.887789820 -0.002307227 8.063812162 1 4.329686613 0.830172274 5.709204559 1 2.887789820 1.662651776 3.354596956 1 5.771583406 -0.002307227 0.999989353 1 5.771583406 -0.002307227 8.063812162 1 7.213480199 0.830172274 5.709204559 1 5.771583406 1.662651776 3.354596956 1 -1.437900558 2.495131277 0.999989353 1 -1.437900558 2.495131277 8.063812162 1 0.003996234 3.327610779 5.709204559 1 -1.437900558 4.160090280 3.354596956 1 1.445893027 2.495131277 0.999989353 1 1.445893027 2.495131277 8.063812162 1 2.887789820 3.327610779 5.709204559 1 1.445893027 4.160090280 3.354596956 1 4.329686613 2.495131277 0.999989353 1 4.329686613 2.495131277 8.063812162 1 5.771583406 3.327610779 5.709204559 1 4.329686613 4.160090280 3.354596956 1 -2.879797351 4.992569782 0.999989353 1 -2.879797351 4.992569782 8.063812162 1 -1.437900558 5.825049283 5.709204559 1 -2.879797351 6.657528785 3.354596956 1 0.003996234 4.992569782 0.999989353 1 0.003996234 4.992569782 8.063812162 1 1.445893027 5.825049283 5.709204559 1 0.003996234 6.657528785 3.354596956 1 2.887789820 4.992569782 0.999989353 1 2.887789820 4.992569782 8.063812162 1 4.329686613 5.825049283 5.709204559 1 2.887789820 6.657528785 3.354596956 1 6.863709387 -2.478773934 14.378322217 3 5.668403242 -2.531756860 15.098161834 3 6.840822784 -2.522024426 12.982851457 3 7.770774051 -2.480803597 12.422813565 2 4.450208749 -2.627990414 14.422529723 3 5.622628292 -2.618257980 12.307219345 3 3.520257482 -2.669211244 14.982567615 2 4.427322146 -2.671240905 13.027058962 3 3.479564859 -2.746110766 12.501416086 2 7.811466674 -2.403904073 14.903965093 2 5.597387816 -2.665958556 10.768165229 4 5.578320785 -2.701992284 9.605540764 3 5.692496422 -2.486224492 16.567258945 4 5.469941897 -1.404116075 17.109479974 5 5.933793082 -3.532913187 17.167851556 5 %endblock AtomicCoordinatesAndAtomicSpecies %block GeometryConstraints Position 1 position from 3 to 5 position from 5 to 9 position from 11 to 13 position from 15 to 17 position from 19 to 21 position from 23 to 25 position from 27 to 29 position from 31 to 33 position from 35 to 36 %endblock GeometryConstraints OptialCalculation .true. Optical.EnergyMinimum 0 Ry optical.energyMaximum 30 Ry optical.broaden 0.05ev Slabdipolecorrection .true. kgrid_cutoff 0 Ang XC.functional GGA XC.authors PBE MeshCutoff 200 Ry MaxSCFIterations 100 DM.NumberPulay 3 DM.NumberKick 15 SolutionMethod diagon MD.TypeOfRun CG MD.NumCGsteps 800 MD.MaxCGDispl 0.2 Ang MD.MaxForceTol 0.02 eV/Ang PAO.energy shift 5mRy WriteCoorStep .true. WriteForces .true. WriteCoorXmol .true. WriteMDXmol .true. The mixingweight was not set here, I will add it now. -- Dept. Mat. Sci. & Eng. Univ. Sci. & Tech. China Hefei, Anhui, 230026 P.R.China f...@ustc.edu.cn, f...@seas.upenn.edu 86-13855145679