Send me complete input file of trans siesta On Dec 8, 2015 6:29 PM, "leoqmc ." <[email protected]> wrote:
> 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 >
