Dear Mostafa
2013/11/17 Mostafa Shabani
> 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 <
> nickpap...@gmail.com> 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
>>
>>
>
