Dear Muhammad, follows the input file.
Thanks in advance. Leone 2015-12-09 4:07 GMT-02:00 Muhammad Ilyas Physics Department < [email protected]>: > 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 >> >
sr.inp
Description: chemical/gamess-input
