Dear colleagues, I am investigating the transport properties of molecular junctions formed by surfaces of Au (111) and central molecule. For some joints I got success in obtaining the current-voltage curves. But in one of them (especially negative voltages) the calculation is interrupted in the following:
Begin LEFT unit cell: 59.6020 0.0000 0.0000 48.6983 56.6805 0.0000 0.0000 0.0000 13.3548 Size: 82944 Left.GF already exist, will be overwritten! Efermi: -3.67489942245322011E-003 GF: Spin number -> 1 When this happened before, I did convergence tests with TS.BiasContour.NumPoints and TS.BiasContour.Eta parameters. But with this particular junction that has not worked and the calculation always stops at the stage described above. Any suggestion? Thank you so much. Leone
