QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: nisreen on October 4, 2020, 10:48

Title: Quantumatk is not calculating the Fermi energy
Post by: nisreen 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 ?

Title: Re: Quantumatk is not calculating the Fermi energy
Post by: nisreen on October 5, 2020, 14:35

Anyone here to help please ?

Title: Re: Quantumatk is not calculating the Fermi energy
Post by: Jess Wellendorff 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.

Title: Re: Quantumatk is not calculating the Fermi energy
Post by: nisreen 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 ?

Title: Re: Quantumatk is not calculating the Fermi energy
Post by: mlee 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.