Dear siesta user I am trying on the optimization the .fdffile represent below , during the cell optimization , the block of the cellparameters changes and the shape of cellmodify to another form I don’t know which is wrong in my .fdf input file pleasehelp me. SystemLabel ELE-LINK-ELEC.1.2
NumberOfAtoms 152 NumberOfSpecies 4 %block ChemicalSpeciesLabel 1 6 C 2 1 H 3 16 S 4 7 N %endblock ChemicalSpeciesLabel LatticeConstant 1.0 Ang %block LatticeVectors 19.63 0.0 0.0 0.0 10.00 0.0 0.0 0.0 44.86999900 %endblock LatticeVectors AtomicCoordinatesFormat NotScaledCartesianAng %block AtomicCoordinatesAndAtomicSpecies 3.567304270 8.709787100 0.433778950 1 3.567304270 1.605787100 0.433778950 1 3.567304270 4.447787100 0.433778950 1 3.567304270 5.868787100 0.433778950 1 3.567304270 9.810787100 0.433778950 2 3.567304270 0.504787100 0.433778950 2 3.567304270 2.315787100 1.664778950 1 3.567304270 3.736787100 1.664778950 1 3.567304270 6.578787100 1.664778950 1 3.567304270 7.999787100 1.664778950 1 3.567304270 8.709787100 2.894778950 1 3.567304270 1.605787100 2.894778950 1 3.567304270 4.447787100 2.894778950 1 3.567304270 5.868787100 2.894778950 1 3.567304270 9.810787100 2.894778950 2 3.567304270 0.504787100 2.894778950 2 3.567304270 2.315787100 4.125778950 1 3.567304270 3.736787100 4.125778950 1 3.567304270 6.578787100 4.125778950 1 3.567304270 7.999787100 4.125778950 1 3.567304270 8.709787100 5.355778950 1 3.567304270 1.605787100 5.355778950 1 3.567304270 4.447787100 5.355778950 1 3.567304270 5.868787100 5.355778950 1 3.567304270 9.810787100 5.355778950 2 3.567304270 0.504787100 5.355778950 2 3.567304270 2.315787100 6.586778950 1 3.567304270 3.736787100 6.586778950 1 3.567304270 6.578787100 6.586778950 1 3.567304270 7.999787100 6.586778950 1 3.567304270 8.709787100 7.816778950 1 3.567304270 1.605787100 7.816778950 1 3.567304270 4.447787100 7.816778950 1 3.567304270 5.868787100 7.816778950 1 3.567304270 9.810787100 7.816778950 2 3.567304270 0.504787100 7.816778950 2 3.567304270 2.315787100 9.047778950 1 3.567304270 3.736787100 9.047778950 1 3.567304270 6.578787100 9.047778950 1 3.567304270 7.999787100 9.047778950 1 3.567304270 8.709787100 10.277778950 1 3.567304270 1.605787100 10.277778950 1 3.567304270 4.447787100 10.277778950 1 3.567304270 5.868787100 10.277778950 1 3.567304270 9.810787100 10.277778950 2 3.567304270 0.504787100 10.277778950 2 3.567304270 2.266787100 11.547778950 1 3.561304270 3.706787100 11.497778950 1 3.563304270 6.606787100 11.499778950 1 3.558304270 8.047787100 11.548778950 1 3.526304270 8.592787100 12.906778950 1 3.586304270 1.715787100 12.902778950 1 3.549304270 4.449787100 12.673778950 1 3.559304270 5.862787100 12.675778950 1 3.499304270 9.694787100 13.031778950 2 3.619304270 0.613787100 13.025778950 2 3.578304270 2.507787100 14.077778950 1 3.550304270 6.347787100 14.016778950 1 3.514304270 7.798787100 14.081778950 1 3.619304270 1.977787100 15.050778950 2 3.462304270 8.328787100 15.054778950 2 3.536304270 3.957787100 14.011778950 1 3.534304270 5.149787100 14.882778950 1 3.412619290 5.255387960 28.365697870 1 3.403619290 4.059387960 29.229697870 1 3.402619290 2.117387960 28.159697870 2 3.439619290 8.401387960 28.156697870 2 3.404619290 2.610387960 29.151697870 1 3.420619290 6.457387960 29.224697870 1 3.428619290 7.905387960 29.147697870 1 3.426619290 8.699387960 30.323697870 1 3.407619290 1.819387960 30.327697870 1 3.407619290 4.553387960 30.564697870 1 3.413619290 5.967387960 30.562697870 1 3.436619290 9.802387960 30.200697870 2 3.406619290 0.715387960 30.207697870 2 3.410619290 2.369387960 31.684697870 1 3.410619290 3.809387960 31.738697870 1 3.414619290 6.713387960 31.736697870 1 3.418619290 8.153387960 31.683697870 1 3.415619290 8.814387960 32.956697870 1 3.415619290 1.710387960 32.956697870 1 3.415619290 4.552387960 32.956697870 1 3.415619290 5.973387960 32.956697870 1 3.415619290 9.915387960 32.956697870 2 3.415619290 0.609387960 32.956697870 2 3.415619290 2.420387960 34.186697870 1 3.415619290 3.841387960 34.186697870 1 3.415619290 6.683387960 34.186697870 1 3.415619290 8.104387960 34.186697870 1 3.415619290 8.814387960 35.417697870 1 3.415619290 1.710387960 35.417697870 1 3.415619290 4.552387960 35.417697870 1 3.415619290 5.973387960 35.417697870 1 3.415619290 9.915387960 35.417697870 2 3.415619290 0.609387960 35.417697870 2 3.415619290 2.420387960 36.647697870 1 3.415619290 3.841387960 36.647697870 1 3.415619290 6.683387960 36.647697870 1 3.415619290 8.104387960 36.647697870 1 3.415619290 8.814387960 37.878697870 1 3.415619290 1.710387960 37.878697870 1 3.415619290 4.552387960 37.878697870 1 3.415619290 5.973387960 37.878697870 1 3.415619290 9.915387960 37.878697870 2 3.415619290 0.609387960 37.878697870 2 3.415619290 2.420387960 39.108697870 1 3.415619290 3.841387960 39.108697870 1 3.415619290 6.683387960 39.108697870 1 3.415619290 8.104387960 39.108697870 1 3.415619290 8.814387960 40.339697870 1 3.415619290 1.710387960 40.339697870 1 3.415619290 4.552387960 40.339697870 1 3.415619290 5.973387960 40.339697870 1 3.415619290 9.915387960 40.339697870 2 3.415619290 0.609387960 40.339697870 2 3.415619290 2.420387960 41.569697870 1 3.415619290 3.841387960 41.569697870 1 3.415619290 6.683387960 41.569697870 1 3.415619290 8.104387960 41.569697870 1 3.415619290 8.814387960 42.800697870 1 3.415619290 1.710387960 42.800697870 1 3.415619290 4.552387960 42.800697870 1 3.415619290 5.973387960 42.800697870 1 3.415619290 9.915387960 42.800697870 2 3.415619290 0.609387960 42.800697870 2 3.415619290 2.420387960 44.030697870 1 3.415619290 3.841387960 44.030697870 1 3.415619290 6.683387960 44.030697870 1 3.415619290 8.104387960 44.030697870 1 3.845147260 5.169592950 22.927267540 1 5.140147260 5.209592950 22.386267540 1 5.175147260 5.208592950 20.931267540 1 3.908147260 5.168592950 20.328267540 1 2.717147260 5.132592950 21.599267540 3 3.549147260 5.155592950 18.941267540 1 7.424147260 5.280592950 21.713267540 3 6.356147260 5.248592950 22.952267540 4 6.417147260 5.247592950 20.425267540 4 3.419147260 5.158592950 24.295267540 1 3.323147260 5.157592950 26.791267540 1 2.133147260 5.120592950 24.802267540 1 2.083147260 5.119592950 26.217267540 1 4.587147260 5.193592950 25.610267540 3 3.574147260 5.152592950 16.442267540 1 2.307147260 5.116592950 16.956267540 1 2.289147260 5.118592950 18.372267540 1 4.779147260 5.190592950 17.684267540 3 1.163147260 5.092592950 26.786267540 2 1.252147260 5.093592950 24.173267540 2 1.416147260 5.088592950 16.343267540 2 1.379147260 5.091592950 18.957267540 2 %endblock AtomicCoordinatesAndAtomicSpecies PAO.BasisType split PAO.BasisSize DZP SolutionMethod diagon PAO.SplitNorm 0.150000 PAO.EnergyShift 0.020000 Ry Harris_functional false XC.functional GGA XC.Authors PBE SpinPolarized TRUE MeshCutoff 150.000000 Ry kgrid_cutoff 0.000000 Bohr ElectronicTemperature 300.000000 K MaxSCFIterations 400 DM.NumberPulay 5 DM.MixingWeight 0.10000 MD.TypeOfRun CG MD.VariableCell true MD.NumCGsteps 2000 MD.MaxCGDispl 0.200000 Bohr MD.PreconditionVariableCell 5.000000 Ang MD.MaxStressTol 1.000000 GPa %block MD.TargetStress -1.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000 %endblock MD.TargetStress MD.MaxForceTol 0.040000 eV/Ang MD.InitialTimeStep 1 MD.FinalTimeStep 1 MD.LengthTimeStep 1fs MD.InitialTemperature 0.000000 K MD.Quench false MD.TargetTemperature 0.000000 K MD.NoseMass 100.000000 Ry*fs**2 MD.ParrinelloRahmanMass 100.000000 Ry*fs**2 MD.AnnealOption TemperatureandPressure MD.TauRelax 100.000000 fs MD.BulkModulus 100.000000 Ry/Bohr**3 MD.TargetPressure 0.000000 GPa MD.FCDispl 0.040000Bohr MD.FCfirst 1 MD.FClast 152 UseSaveData true WriteCoorInital true WriteCoorStep true WriteForces true WriteKpoints true WriteEigenvalues true WriteKbands true WriteBands true WriteWaveFunctions true WriteMullikenPop 1 WriteDM true WriteCoorXmol true WriteCoorCerius true WriteMDXmol true WriteMDhistory true Warm regards Azar ostovan
