Dear: I want to relax the chain with Siesta. but different atom position with same parameter will get different structure. for example, I set the distance between chain to 2.93 A and get a final structure of 2.569 A between chain. Then I change initial chain distance to 2.88 A and get a final structure of 2.758 A between chain.
why this happened? Thanks for reading my mail and it is welcome to discuss with me. below's are my fdf input file. SystemName bulk_au SystemLabel bulk_au ================================================== ================================================== # SPECIES AND BASIS # Number of species NumberOfSpecies 1 %block ChemicalSpeciesLabel 1 79 Au %endblock ChemicalSpeciesLabel PAO.BasisSize SZP PAO.EnergyShift 0.04 Ry # K-points %block kgrid_Monkhorst_Pack 4 0 0 0.0 0 4 0 0.0 0 0 4 0.5 %endblock kgrid_Monkhorst_Pack # UNIT CELL AND ATOMIC POSITIONS # UNIT CELL LatticeConstant 1.0 Ang %block LatticeVectors 8.81553253 0.00000000 0.00000000 4.40776625 7.63447409 0.00000000 0.00000000 0.00000000 8.79434817 %endblock LatticeVectors # Atomic coordinates NumberOfAtoms 3 AtomicCoordinatesFormat ScaledCartesian %block AtomicCoordinatesAndAtomicSpecies 4.407766232 4.241374236 0.00000000 1 4.407766232 4.241374236 2.93144939 1 4.407766232 4.241374236 5.86289878 1 %endblock AtomicCoordinatesAndAtomicSpecies ================================================== ================================================== # General variables ElectronicTemperature 300 K MeshCutoff 200. Ry xc.functional LDA # Exchange-correlation functional xc.authors CA SpinPolarized .false. SolutionMethod Diagon # SCF variables DM.MixSCF1 T MaxSCFIterations 300 # Maximum number of SCF iter DM.MixingWeight 0.03 # New DM amount for next SCF cycle DM.Tolerance 1.d-4 # Tolerance in maximum difference DM.UseSaveDM true # to use continuation files DM.NumberPulay 5 #Diag.ParallelOverK yes # MD variables MD.FinalTimeStep 1 MD.TypeOfRun CG MD.NumCGsteps 50 MD.VariableCell T UseSaveData T # Output variables WriteMullikenPop 1 WriteBands .false. SaveRho .false. SaveDeltaRho .false. SaveHS .false. SaveElectrostaticPotential True SaveTotalPotential no WriteCoorXmol .true. WriteMDXmol .true. WriteMDhistory .false. WriteEigenvalues yes %block GeometryConstraints stress 4 5 6 position 1 %endblock GeometryConstraints -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩二 MOBILE：0930287221(中華) GMAIL：[email protected] <[email protected]>
