Dear Mostafa
2013/11/17 Mostafa Shabani <[email protected]> > Hi Dear Andersen: > For TBT trance computation we need electrode.TSHS, scatter.TSHS > and scatter.TSDE, is it right? For electrode.TSHS we introduce > TS.HSFileLeft ./electrode.TSHS and TS.HSFileRight > ./electrode.TSHS in input file of TBTtrance but my question is how the > code understand about scatter.TSHS and scatter.TSDE? Is needed to > introduce them in input file? If yes please tell me how? > This is very well explained in the manual, the examples in the test directory can also be used as guidelines for how to setup an input file. > > Excuse me another question that i have is for each TS.Voltage i have to > repeat my calculation for scatter for getting scatter.TSHS > and scatter.TSDE in that specific voltage for using them in TBTtrance part? > > when I use transiesta to calculation a scatter region (SR) after the > electrode calculation,I have to set the TS.Voltage in the SR inputfile! After > the SR calcultion, I use the tool TBTtrans to calculate the current and > transmission, again in the inputfile I will set TS.Voltage .MY question is :I > get one current point for one TS.Voltage set, if I want to calculate 10 > points at 10 bias point,I have to run 10 transiesta tasks for the 10 bias > respectively and for each bias I run TBTtrans to get > 10 current points? For one current point,TS.Voltage in the inputfile for > tansiesta run must be the same as the TS.Voltage in the input for the later > TBTtrans > > calculation ? In the manual ,it says use the same inputfile for a transiesta > run and TBTtrans run ! > > Yes, you are correct. Kind regards Nick > > Thanks a lot > > > > On Fri, Nov 15, 2013 at 11:19 PM, Nick Papior Andersen < > [email protected]> wrote: > >> Dear all, a colleague of mine has brought me to the attention of this bug. >> >> Bug occurs when: >> 1) You perform a transiesta calculation with k-points. >> 2) You perform a tbtrans calculation ONLY at the gamma point. >> >> The Hamiltonian for the device region will in the above case be wrong, >> hence the transmission and DOS will be wrong. >> I am very sorry for this. >> >> To be explicit: >> 1) Calculate transiesta with: >> %block kgrid_monkhorst_pack >> 2 0 0 >> 0 2 0 >> 0 0 2 >> %endblock kgrid_monkhorst_pack >> >> 2) Calculate tbtrans with >> %block kgrid_monkhorst_pack >> 1 0 0 >> 0 1 0 >> 0 0 1 >> %endblock kgrid_monkhorst_pack >> >> Please find a corrected source on the website (it is updated today the 15 >> of November). >> >> Please check your calculations if the above applies to your system and >> report back if any problems occur. >> >> Kind regards Nick >> >> >
