You may find some information in the original transiesta paper and in the
pre-print of the next transiesta release:
http://link.aps.org/doi/10.1103/PhysRevB.65.165401
https://arxiv.org/abs/1607.04464
If you want more information you have to read about complex analysis and
numerical integration.
G
Dear Nick,
thank you so much for your kind reply.
Can you suggest me references where I can find appropriate description of
contours and the parameters can affect them in details.
I think I need to learn more about them.
Bests,
Anita
On 18 September 2016 at 15:11, Nick Papior wrote:
> Please
Please check your input parameters.
With changing temperature and bias one should check the input parameters
for the contours.
Note that for any version of transiesta in version 4.1 and after, the
contours are handled more consistently with changing temperature.
2016-09-11 8:12 GMT+02:00 anita da
Dear Transiesta users,
I am trying to study the temperature effect on the conductance of my
devices at different bias. At room temperature the transiesta calculation
converged correctly but in higher values, it did not converge. How can I
solve the problem?
Regards,
Anita
Dear Transiesta users
I tried to do transiesta calculation for the attached input file but there
is a problem.
The Transiesta calculation doesn’t start and all the scf iterations go for
siesta run at the end the job terminate without making the .TSHS file.
I don’t know what is wrong in my input
horst_Pack
> 1 0 0 0.0
> 0 1 0 0.0
> 0 0 100 0.0
> %endblock kgrid_Monkhorst_Pack
> ==
>
> Wenguo Ning
>
>
>
>
> ------ Origin message --
> >From："azar ostovan"
> >To：siesta-l@uam.es
> >Subject：[SIE
%endblock kgrid_Monkhorst_Pack
> ==
>
> Wenguo Ning
>
>
>
>
> -- Origin message --
> >From："azar ostovan"
> >To：siesta-l@uam.es
> >Subject：[SIESTA-L] transiesta calculation+%block kgrid_Monkhorst_Pack
> >Date：2015-1
kgrid_Monkhorst_Pack
==
Wenguo Ning
-- Origin message --
>From："azar ostovan"
>To：siesta-l@uam.es
>Subject：[SIESTA-L] transiesta calculation+%block kgrid_Monkhorst_Pack
>Date：2015-11-17 02:16:33Dear, transiesta
Dear, transiesta users
When we run the transiesta calculation, the
%block kgrid_Monkhorst_Pack
a 0 0 0.0
0 a 0 0.0
0 0 a 0.0
%endblock kgrid_Monkhorst_Pack
Must be the same as the one ran in siesta relaxtion? Or it could be
different.
Kind regards
Azar ostovan
I am thankful indeed.
On 11/18/14, Nick Papior Andersen wrote:
> 2014-11-18 18:05 GMT+00:00 Seyed Mohammad Tabatabaei :
>
>> I am deeply thankful for your sincere support. Hopefully, my last
>> questions are:
>>
>> You said:
>> "Yes, the idea as I said is that you want the electrodes to behave "a
2014-11-18 18:05 GMT+00:00 Seyed Mohammad Tabatabaei :
> I am deeply thankful for your sincere support. Hopefully, my last
> questions are:
>
> You said:
> "Yes, the idea as I said is that you want the electrodes to behave "as
> much as bulk as you can".
> So I would put in a big vacuum"
>
> I thi
I am deeply thankful for your sincere support. Hopefully, my last questions are:
You said:
"Yes, the idea as I said is that you want the electrodes to behave "as
much as bulk as you can".
So I would put in a big vacuum"
I think you mean a "big vacuum" full of buffer unit cells at the two
ends of
2014-11-18 14:40 GMT+01:00 Seyed Mohammad Tabatabaei :
> Dear Nick,
>
> I am very happy that you are here and thank you for your guidance. I
> would be indebted to you if you help me better understand the point. I
> have tried to put my questions in a yes/no format so that it takes you
> a short t
Dear Nick,
I am very happy that you are here and thank you for your guidance. I
would be indebted to you if you help me better understand the point. I
have tried to put my questions in a yes/no format so that it takes you
a short time to answer them. In case I was wrong or misunderstood, I
would b
2014-11-17 8:31 GMT+00:00 Seyed Mohammad Tabatabaei :
> Dear SIESTA Users,
>
> I have a few conceptual questions about TranSIESTA and would be really
> grateful if you help me with them. In fact, the answer to these
> questions is quite important for my calculations. I have used TranSIESTA
> to st
Dear Dr Verma,
Thanks for your time and consideration. I am doing that by increasing
the length of the third lattice vector which is along the z direction.
The original LatticeVectors block is:
%block LatticeVectors
+16.50 +0.00 +0.00
+0.00 +8.00 +0.00
Dear Mohammad
I am not getting how you are increasing the required vector length in z
direction. Go thought the output file keenly, may be some difference (if any )
will be there. Can you please send me your fdf file for first two cases.
Dr Mohan L Verma
Prof & Head
Department of Applied P
Dear SIESTA Users,
I have a few conceptual questions about TranSIESTA and would be really
grateful if you help me with them. In fact, the answer to these
questions is quite important for my calculations. I have used TranSIESTA to
study the current in an 8-AGNR system. My system consists of 16X7=11
Dear Mehmet Topsakal:
Thank you very much for reply! I will follow your advice!
zhiyong
You should check the numbers at the end of your fdf file. If i were you,
i would modify
# LEFT ELECTRODE
TS.HSFileLeft ./elec.fast.TSHS
TS.ReplicateA1Left1
TS.ReplicateA2Left1
TS.NumUsedAtomsLeft 03
TS.BufferAtomsLeft0
# RIGHT ELECTRODE
TS.HSFileRight ./elec.fast.TSHS
TS.Replicate
Dear SIESTA users:
I also get the following error:
Done
ERROR: lastoL,NGL2 0 13 26 39
15
ERROR: Unexpected no. orbs. in L elec.
ERROR STOP from Node:0
I am looking forward to your reply!
my input.fdf is attached
Dear SIESTA users,
In a TRANSIESTA calculation I get the following error: "ERROR: weightDM:
nc<,NGL+NGR"
Could anyone please tell me what are the input parameters that control the
characteristics of these variables?
[Looking at the files m_ts_scattering.F, I find that:
m_ts_scattering.F: in
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