Author Topic: Electron temperature and convergence problems  (Read 2675 times)

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Offline BandTheory

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Electron temperature and convergence problems
« on: January 22, 2010, 21:12 »
So I have read on the forums and on the tutorial for convergence that electron temperature can have an effect on convergence.  Right now I am trying to run a simulation that includes fcc copper and a metallic CNT. 

What would be a good electron temperature to help these respective systems converge ? What would be a good temperature for a system that includes both ?  So far I have been using the default 300K for all my simulations. 

I have been having convergence issues.  I tried reducing the basis set size to no avail.  Soon I will try adding more scattering layers and beefing up the k-point sampling.  If a different electron temperature will help I'd like to try that too.

Thanks for your time.

Offline Anders Blom

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Re: Electron temperature and convergence problems
« Reply #1 on: January 22, 2010, 23:06 »
Until recently, the consensus was that increasing the temperature substantially was the best way to help convergence. The reason for this was the success we saw in converging the notoriously tricky Fe/MgO/Fe spin-polarized MTJ systems.

The rationale for increasing the temperature, which btw you need to do not gently but rather violently to see any effect of, say up to 1300 to 2000 K, is that it smears out the Fermi distribution and thus covers up inaccuracies in the determination of the Fermi level (which is the #1 cause of bad convergence). This is esp. important when there are sharp peaks in the DOS right around the Fermi level. It is also known that a higher temperature can - to some extent - be used as a substitute for a larger k-point sampling, this you can try to get away with fewer k-points, which obviously saves calculation time and memory, since the temperature has no influence on neither.

Lately, we have discovered that lowering the temperature can work just as well - perhaps even better!!! For instance a relatively simple gold nanowire which refuses to converge at room temperature, converges perfectly and quickly at 4-10 K.

I think we'll try more of that in the future, when faced with convergence problems.

Last, but certainly not least: results obtained at a lower temperature are inherently more accurate, in the sense that formally all results from ATK are only valid in the zero-temperature limit (since we don't include phonons etc), and the closer your computational model is to that, the better.
« Last Edit: January 22, 2010, 23:08 by Anders Blom »