regarding restarting of transiesta job

Solution, don't do MD simulations with TranSiesta.

The next release 4.1-b4 should (in principle) enable MD simulations.

I am doing transport calculation. Electrode calculation I did using
solution method as diagon. When I use transiesta as solution method for the
transiesta calculation for the scattering region, after the scf
convergence it came as given below.

SCF Convergence by DM+H criterion
max |DM_out - DM_in| : 0.0000030659
max |H_out - H_in| (eV) : 0.0003620131
SCF cycle converged after 37 iterations

                     ***************************
                     * WELCOME TO TRANSIESTA *
                     ***************************

ts-Vha: 0.88249E+00 eV

And then the job got terminated.

When I change solution method of scattering region to diagon it ran and I
did tbtrans calculation also.

But in manual it is mentioned as '' To run TranSIESTA the solution method
must be transiesta''.

But when i use solution method as transiesta it is not working and it works
with diagon.

What is the difference between transiesta method and diagon method? Is it
necessary to use solution method as transiesta for scattering region ?

On Tue, May 15, 2018 at 6:42 PM, Nick Papior <
<email address hidden>> wrote:

> Your question #669067 on Siesta changed:
> https://answers.launchpad.net/siesta/+question/669067
>
> Status: Open => Answered
>
> Nick Papior proposed the following answer:
> Solution, don't do MD simulations with TranSiesta.
>
> The next release 4.1-b4 should (in principle) enable MD simulations.
>
> --
> If this answers your question, please go to the following page to let us
> know that it is solved:
> https://answers.launchpad.net/siesta/+question/669067/+confirm?answer_id=0
>
> If you still need help, you can reply to this email or go to the
> following page to enter your feedback:
> https://answers.launchpad.net/siesta/+question/669067
>
> You received this question notification because you asked the question.
>

--

*Regards,*
*Nayana Devaraj*

Please read my initial answer carefully!

You are most likely having:
  MD.NumCGSteps 100
in the input fdf. Set it to 0.

I have kept MD.NumCGsteps as 0 only.
Following is the MD portion in my input fdf file.

# MD variables
MD.FinalTimeStep 1
MD.TypeOfRun CG
MD.NumCGsteps 000
MD.UseSaveXV .true.

On Wed, May 16, 2018 at 12:23 PM, Nick Papior <
<email address hidden>> wrote:

> Your question #669067 on Siesta changed:
> https://answers.launchpad.net/siesta/+question/669067
>
> Status: Open => Answered
>
> Nick Papior proposed the following answer:
> Please read my initial answer carefully!
>
> You are most likely having:
> MD.NumCGSteps 100
> in the input fdf. Set it to 0.
>
> --
> If this answers your question, please go to the following page to let us
> know that it is solved:
> https://answers.launchpad.net/siesta/+question/669067/+confirm?answer_id=2
>
> If you still need help, you can reply to this email or go to the
> following page to enter your feedback:
> https://answers.launchpad.net/siesta/+question/669067
>
> You received this question notification because you asked the question.
>

--

*Regards,*
*Nayana Devaraj*

Thank you for your reply. I will check it.

Hi,
I am facing the same problem.
In my case, the lattice parameters of the scattering region and electrodes in non-transport directions are slightly different (around 0.05Ang). So I equated the lattice parameters of the scattering region with electrodes and relaxed the structure in a separate siesta calculation. the relaxed structure is now being used as a scattering region in transport calculations. Is this approach the only reason? because there is no memory issue with my system and MD.steps are also set to zero.

Thank You