Dear all siesta users, The following input file would stop in "Begin CG move = 0" and although it is running it remains in this stage for hours. I would be greatly thankful to know where I have gone wrong. Regards, Sara SystemName zno first dia nanowire SystemLabel zno NumberOfSpecies 2 NumberOfAtoms 12 %block ChemicalSpeciesLabel 1 30 Zn 2 8 O %endblock ChemicalSpeciesLabel PAO.BasisSize DZP Diag.Divide-and-Conquer F LatticeConstant 3.25 Ang %block LatticeParameters 6.0000 6.0000 1.6011 90 90 120 %endblock LatticeParameters %block supercell 1 0 0 0 1 0 0 0 1 %endblock supercell AtomicCoordinatesFormat Fractional %block AtomicCoordinatesAndAtomicSpecies 0.444444 0.388888 0.000000 1 0.388888 0.444444 0.500000 1 0.444444 0.555556 0.000000 1 0.555556 0.611111 0.500000 1 0.611111 0.555556 0.000000 1 0.555556 0.444444 0.500000 1 0.444444 0.388888 0.625000 2 0.388888 0.444444 0.125000 2 0.444444 0.555556 0.625000 2 0.555556 0.611111 0.125000 2 0.611111 0.555556 0.625000 2 0.555556 0.444444 0.125000 2 %endblock AtomicCoordinatesAndAtomicSpecies %block kgrid_monkhorst_pack 1 0 0 0.0 0 1 0 0.0 0 0 6 0.0 %endblock kgrid_monkhorst_pack xc.functional LDA xc.authors CA Solution.Method diagon MeshCutoff 400 Ry DM.NumberBroyden 4 DM.MixingWeight 0.1 DM.Tolerance 1.d-4 MaxSCFIterations 400 WriteCoorStep .true. WriteForces .true. HarrisFunctional T MD.TypeOfRun Broyden MD.Variable-Cell T MD.Target-pressure 100.0 GPa MD.Num-CG-steps 60 MD.max-force-tol 0.04 eV/ang MD.Max-Stress-Tol 0.4 GPa MD.Broyden.Initial.Inverse.Jacobian 1.0 MD.Broyden.History.Steps 6
