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General Questions and Answers / The Calculated Mobility does not match that in the Tutorial.
« on: May 20, 2025, 03:37 »
I followed the manual to calculate the mobility of graphene using ATK version 2023-09.
Here are my questions:
1. After relaxation, both my calculated band structure & phonon structure matches the manual's, with k-points near the Fermi level. But when I calculate electron-phonon coupling with an energy range of -0.5 to 0.5 and ElectronBand set to Automatic, I get an error saying electron bands can't be found. See the attached screenshot for details.
2. When I change “ElectronBand” to All (keeping other settings as in the manual), it will not report an error. But, the calculated mobility is an order of magnitude different from the manual's result. What could be the reason? See the attached screenshot for details.
All the Scripts are in the 'Scripts.zip' Attachment. And the tutorial link is https://docs.quantumatk.com/tutorials/mobility/mobility.html.
Thank u for answering
Here are my questions:
1. After relaxation, both my calculated band structure & phonon structure matches the manual's, with k-points near the Fermi level. But when I calculate electron-phonon coupling with an energy range of -0.5 to 0.5 and ElectronBand set to Automatic, I get an error saying electron bands can't be found. See the attached screenshot for details.
2. When I change “ElectronBand” to All (keeping other settings as in the manual), it will not report an error. But, the calculated mobility is an order of magnitude different from the manual's result. What could be the reason? See the attached screenshot for details.
All the Scripts are in the 'Scripts.zip' Attachment. And the tutorial link is https://docs.quantumatk.com/tutorials/mobility/mobility.html.
Thank u for answering