hi i am new in siesta please help me when i built my model in gaussview but when i use its coordinates in siesta the shape in xcrysden is very bad here is my fdf
SystemName Au SystemLabel Au NumberOfSpecies 3 NumberOfAtoms 12 %block ChemicalSpeciesLabel 1 6 C 2 1 H 3 79 Au %endblock ChemicalSpeciesLabel PAO.EnergyShift 20 meV PAO.BasisSize DZP PAO.BasisType split %block LatticeVectors 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 %endblock LatticeVectors KgridCutoff 25. Ang xc.functional GGA xc.authors PBE SpinPolarized true MeshCutoff 100. Ry MaxSCFIterations 40 DM.MixingWeight 0.01 DM.Tolerance 1.d-4 DM.UseSaveDM true DM.NumberPulay 5 SolutionMethod diagon ElectronicTemperature 25 meV WriteDM true WriteDMHistory true WriteBands true MD.TypeOfRun cg MD.NumCGsteps 0 MD.MaxForceTol 0.04 eV/Ang ElectronicTemperature 300 K AtomicCoordinatesFormat Ang %block AtomicCoordinatesAndAtomicSpecies 0.00000000 1.20815655 -1.58295310 1 0.00000000 0.00000000 -2.28046909 1 0.00000000 -1.20815655 -1.58295310 1 0.00000000 -1.20804331 -0.18780442 1 0.00000000 1.20804331 -0.18780442 1 0.00000000 2.16039127 -2.13285479 2 0.00000000 0.00000000 -3.38012423 2 0.00000000 -2.16039127 -2.13285479 2 0.00000000 -2.16057293 0.36172582 2 0.00000000 0.00000000 1.60923781 2 0.00000000 2.16057293 0.36172582 2 0.00000000 0.00000000 0.50947689 3 %endblock AtomicCoordinatesAndAtomicSpecies save-hs T should i use ArgusLab?thanks
