I have encountered a convergence problem in my structure device in Transiesta calculation, the calculation doesn't converge. Recently I try to decrease the mixing weight parameter to 0.00001. For some small structures, it stops at 300 iterations without convergence. For big sizes strucutre (even with 0V), it tacks more than a month without convergence. I would be grateful if can any one solve my problem with this error any suggestion will be appreciated.

Thank you

  • 2
    $\begingroup$ Hello! Have you tried enlarging the electrodes and/or the scattering region? $\endgroup$
    – Laura
    Jan 17 at 18:41
  • $\begingroup$ Actually, I try with many sizes of the device width, and for some of them, the SCF doesn't converge. I couldn't change the electrode size, also the scattering (i take the size as some published examples). Also, can we perform Transiesta with GPU in order to optimize the calculation time? $\endgroup$
    – A H
    Jan 18 at 17:16


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