QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: J.g_johnson on October 31, 2014, 03:49

Title: Convergence at higher electrode voltage
Post by: J.g_johnson on October 31, 2014, 03:49

Hello everyone,
      I was trying to calculate a two-probe device transmission spectrum, and it can be converged at low voltage, for example lower than 2V. But when the voltage increased more than 2V, it was difficult to be converged. The K point is (5,5,100) and history step is 20. Tolerance is 0.0001 Hartree. So could I make the result converfed at high voltage>2V.  Thanks !

Title: Re: Convergence at higher electrode voltage
Post by: Umberto Martinez on November 4, 2014, 09:53

Hard to say, but you can try increasing the k-point sampling in all directions. something like 9x9x201 but I have no idea about the real dimensions of your system!