QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: baizq on April 6, 2016, 02:17

Title: export Fermi energy
Post by: baizq on April 6, 2016, 02:17

Dear All,

How to export Fermi energy from a bulk calculation? I found there was a function from very old version.

http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculatefermienergy.html

Quote

from ATK.KohnSham import *
...
dft_calculation = dft_method.apply(water_molecule)
energy = calculateFermiEnergy( dft_calculation )
print "Fermi energy = %g eV" % ( energy.inUnitsOf(eV) )

But it does not work now.

Thanks,
baizq

Title: Re: export Fermi energy
Post by: Jess Wellendorff on April 6, 2016, 10:29

The ChemicalPotential analysis block gives you the Fermi level.