Katrin, You didn't set the LaticeConstant anywhere, and I'm not sure what is the default value - try to set it explicitly to a value that contains your whole system.
Cheers, Bartek On Tue, 2013-06-25 at 11:11 +0100, katrin wrote: > 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
