Fen, Supposing your geometry is correct, I suggest you set DM.MixingWeight to a low value, say 0.05 or lower ; NumberPulay to 10 or higher. You can also set a rather high electronic temperature, say, 100 meV for an initial relaxation, then starting from the last positions, lower the electronic temperature and so on until it is low enough.
Also, note that the default value for PAO.EnergyShift will be used, instead of the value you intended. There is a typo in your fdf file. Good luck, Marcos PS: you can always generate an xyz of the system, especially if your coordinates are already in Angstroms; it suffices to follow the xyz file format or, if you are feeling too lazy to do things by hand, set parameters like cutoff to 10 ry, set number of scf steps and cg steps to zero, gamma point sampling only, and the basis set to SZ. You'll have the xyz file in 5 seconds or less... On Tue, Jan 19, 2010 at 3:14 AM, Fen Hong <gm030...@gmail.com> wrote: > 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. >
