Author Topic: Quantumatk is not calculating the Fermi energy  (Read 121 times)

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Offline nisreen

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Quantumatk is not calculating the Fermi energy
« on: October 4, 2020, 10:48 »
I'm building an FET with Gold electrodes, and I've started testing the electrodes most suitable mesh cutoff and K-points but the log is not showing the fermi energy I don't know the exact reason for this, because in the tutorial (transport calculations with Quantumatk) the Fermi energy was there in all the logs , the log is shown in the attachment. The log ends with the sentence "Calculating Density matrix" without completing the the rest of the calculation, should I change the chosen calculator ? basis set?  or the k points ?  or none of these ?
« Last Edit: October 4, 2020, 11:44 by nisreen »

Offline nisreen

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Re: Quantumatk is not calculating the Fermi energy
« Reply #1 on: October 5, 2020, 14:35 »
Anyone here to help please ?

Offline Jess Wellendorff

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Re: Quantumatk is not calculating the Fermi energy
« Reply #2 on: October 6, 2020, 11:18 »
Don't read the Fermi level from the log files, use instead the ChemicalPotential analysis object, as done in the tutorial you mention.

Offline nisreen

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Re: Quantumatk is not calculating the Fermi energy
« Reply #3 on: October 11, 2020, 15:36 »
I tried to use that analysis but after the run is finished there is no files which appear on the lab floor. what may be the reason for this ?

Offline mlee

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Re: Quantumatk is not calculating the Fermi energy
« Reply #4 on: October 12, 2020, 09:06 »
Did you check the object in the hdf5 files on labfloor? You should see the ChemicalPotential object in the hdf5 and read the Text Representation in the plugins.