Author Topic: Is it reasonable that the current is different?  (Read 4265 times)

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Offline iamddba

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Is it reasonable that the current is different?
« on: September 10, 2009, 07:55 »
  Hello!
  A question again.  :)
  When I run I-V calculation, I found it was hard to converge under high bias after many steps. The electrode temperature is 300k. I think the current should not be zero, even if the job can converge, because the charge in the logwindow keeps large. For the convergence problem, I stoped the calculation. Then I changed the electrode temperature to 1000K and re-calculated the current. The task terminated normally in a short time and the current is close to zero. It is all close to zero though the temperature is changed to 500K or 400K. So I confused very much. Which result can be believed?  Is it reasonable that the current has different value apparentlly under different temerature or other conditions?

  Thanks in advance!

Offline zh

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Re: Is it reasonable that the current is different?
« Reply #1 on: September 10, 2009, 09:19 »
If you take a look at the formula for calculating current (I), you will easily understand the temperature could affect the exact calculated current value. I am wondering why your calculation for T=1000K was finished quickly.  I doubt the charge may be converged to zero. You had better examine carefully the corresponding log file or plot the transmission spectra for T=1000 K, 400K, and 500K in order to figure out why the current (I) is close to zero.

Offline iamddba

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Re: Is it reasonable that the current is different?
« Reply #2 on: September 10, 2009, 10:25 »
Thank you,zh :)
The I-V calculation in 1000k, 500k and 400k took less than 20 steps samely. But in 300k it exceeded more than 200 steps and there was no convergence tendency yet. Furthermore, the charge is large. I know the temperature may change the current. But it looks that the difference is too large. So, I am wondering, too.  :(
I will check the transmission spectrum in various temperature. Or I'll change the basis set or K points, etc.
Thank you again. I will post here when I get the new results.