Dear siesta users. I want to calculate the adsorption energy CO molecule on the surface of graphene. So, I have to relax my structure. But my structure dose not relax. Please check my input file if it is possible. I look forward any advance and suggestion. Thanks so much for any help. Somayeh Fotoohi SystemName base-co SystemLabel base-co
NumberOfAtoms 66 NumberOfSpecies 2 %block ChemicalSpeciesLabel 1 6 C 2 8 O %endblock ChemicalSpeciesLabel PAO.BasisSize DZP DM.UseSaveDM .true. XC.functional GGA XC.authors PBE LatticeConstant 17.203015093000001 Ang %block LatticeVectors 1 0.0000000000 0.0000000000 0.000000000 0.5775 0.0000000000 0.000000000 0.0000000000 0.9 %endblock LatticeVectors AtomicCoordinatesFormat NotScaledCartesianAng %block AtomicCoordinatesAndAtomicSpecies . . . %endblock AtomicCoordinatesAndAtomicSpecies #Spinpolarized true MD.TypeOfRun CG MD.NumCGsteps 200 MD.MaxForceTol 0.03 eV/Ang WriteForces .true. %block kgrid_Monkhorst_Pack 25 0 0 0.0 0 25 0 0.0 0 0 1 0 %endblock Kgrid_Monkhorst_Pack MeshCutoff 200.0 Ry MaxSCFIterations 500 DM.MixingWeight 0.2 DM.NumberPulay 5 DM.Tolerance 1.d-3 DM.UseSaveDM .true. WriteCoorXmol .true.
