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Author Topic: hard to converge in IV curves of black phosphorus with F4TCNQ  (Read 2573 times)

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Offline beauyy

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hard to converge in IV curves of black phosphorus with F4TCNQ
« on: February 6, 2015, 04:33 »
Dear sir,
  I am calculating the I-V curves of black phosphorus with F4TCNQ. The transmission calculation is converged under 0 V, however it is different to converge under other bias. What is the problem?
  ATK 11.8.2 cannot calculate the transmission of black phosphorus under bias > 1.0 V, however ATK 14.2 can do it. Is it a bug in ATK 11.8.2? How can solve this problem?
  I have attached the IV calculation .py document.
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Offline Anders Blom

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Re: hard to converge in IV curves of black phosphorus with F4TCNQ
« Reply #1 on: February 6, 2015, 12:41 »
Poor convergence is not a "bug", but during the last 3 years we have of course been able to tune and improve the algorithms to make convergence better.
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