Dear Mostafa
2013/11/17 Mostafa Shabani mostafa.nanophys...@gmail.com
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