Dear Siesta's user: I want to get the I-V curve. But I do not know how to decide the range of the parameter of TS.TBT.Emax and TS.TBT.Emin by the value of TS.voltage. As the manual of Siesta-3.0-b says, the TS.TBT.Emax and TS.TBT.Emin mean the highest and lowest value of the computed transmission function. It is also noted that the current will be computed using the resulting transmission function, so be sure to make it suited for the integration in the bias window (the energy window defined by TS.TBT.Emin and TS.TBT.Emax being bigger than or equal to the applied bias). Based the upon principle, I think that we will obtain the special value of current for the given voltage as long as the bias window between the energy window defined by TS.TBT.Emin and TS.TBT.Emax . For example, I think that, supposed the selected valtage 1.0 eV, the b ias window is -0.5eV-0.5 eV. So the value of TS.TBT.Emin should be less than -0.5 eV and the value of TS.TBT.Emax should be larger than 0.5 eV. Is it right? Please tell me how to decide the range of the parameter of TS.TBT.Emax and TS.TBT.Emin based on the TS.voltage? For the second question, I do not know why, for the given voltage (such as 1.0 eV), the value of current is changed for the different energy window defined by TS.TBT.Emin and TS.TBT.Emax.? I think that we will obtain the special value of current for the given voltage as long as the bias window between the energy window defined by TS.TBT.Emin and TS.TBT.Emax . For my system, the parameters are followed: TS.Voltage 1.0 eV TS.TBT.Emin -0.5 eV TS.TBT.Emax 0.5eV I get the value of current is 4.17777609E-16 another thing: T S.Voltage 1.0 eV TS.TBT.Emin -1.0 eV TS.TBT.Emax 01.0 eV I get the value of current is 4.216753E-16 Thank you very much in advance! Sincerely, Mengqiu
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