Author Topic: Graphene Mobility  (Read 212 times)

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Offline gozde

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Graphene Mobility
« on: September 27, 2022, 09:01 »
Hi all,

I studied on "Phonon-limited mobility in graphene using the BTE" tutorial. Unfortunately, I have found different mobility results for graphene. I have attached e-ph and mobility script as well as results file. Where could I go wrong?
I will be glad if you can help.
« Last Edit: September 27, 2022, 09:05 by gozde »

Offline gozde

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Re: Graphene Mobility
« Reply #1 on: September 27, 2022, 14:33 »
In addition, when electron_bands=Automatic, calculation gives error "Electronic_bands not found". Therefore I have to turn electron_bands into All. What is the origin of this problem?

Offline Anders Blom

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Re: Graphene Mobility
« Reply #2 on: September 29, 2022, 09:28 »
The results are quite sensitive to details, so it might be that some parameter changed its default value in newer versions compared to the one used when the tutorial was written. Or, you might have forgotten to change perhaps one parameter, like force tolerance or basis set. Anyway your numbers seem reasonable, at least.

The last point is interesting and sounds like maybe a bug, could you share the full error message shown?

Offline gozde

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Re: Graphene Mobility
« Reply #3 on: October 5, 2022, 15:00 »
Thank you for your comments.

Error message related to the "electron_bands=Automatic"  is at the attachment. "No electron_bands found. Try to increase the energy_range." is written in the log file. The energy range is from -0.5 to 0.5 in the tutorial.

Offline gozde

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Re: Graphene Mobility
« Reply #4 on: November 6, 2022, 09:46 »
I would be grateful for any help.

Offline Anders Blom

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Re: Graphene Mobility
« Reply #5 on: November 8, 2022, 07:57 »
As long as it worked with All you should be fine