Dear Leo,
Thank you for your attention to this matter.
We had lowered DM before asking question.
We took your suggestion and copied DM and TSDE file from zero voltage. and
also lowered the bias step. But the system is not still converging.
Is the version of used package is important? what version
, 9 November 2018 5:08:24 PM
> *To:* siesta-l@uam.es
> *Subject:* [SIESTA-L] problem transiesta convergence for non-zero bias
> voltages
>
> Dear Siesta users,
>
> We are trying to calculate the I-V characteristic of a hybrid structure.
> For zero bias voltage Transiesta c
Dear Esmaeil,
Thank you for your kind helps.
We have done this before but it didn't work and the problem was still
outstanding.
Best wishes,
Maryam Jamaati
On Sun, Nov 11, 2018 at 12:32 AM Esmaeil Farajpour Bonab <
e.farajpou...@gmail.com> wrote:
> Dear Maryam,
>
> Please consider to what it is
Hello,
First of all, I wonder why you are using so many k-points along z given the
size of this system in this direction. Regarding your question, I have two
suggestions:
1) lower your DM.mixing
2) lower your bias step. Right now you should be taking your converged DM
or TSDE obtained at zero
Dear Siesta users,
We are trying to calculate the I-V characteristic of a hybrid structure.
For zero bias voltage Transiesta converges very fast. But for other bias
voltages it doesn't
converge even after 1000 step. The fdf file is attached.
I would be pleased if one could help us to solve the
Dear Maryam,
Please consider to what it is recommended to do during different finite
bias calculations: manual page 125.
You could increase the MaxSCFIterations first, if it does not work during
for example 5000 iteration, you can change either the value of
DM.MixingWeight or DM.NumberPulay.
I
Dear Siesta users,
We are trying to calculate the I-V characteristic of a hybrid structure.
For zero bias voltage Transiesta converges very fast. But for other bias
voltages it doesn't
converge even after 1000 step. The fdf file is attached.
I would be pleased if one could help us to solve the
