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Offline baizq

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export Fermi energy
« 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
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Offline Jess Wellendorff

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Re: export Fermi energy
« Reply #1 on: April 6, 2016, 10:29 »
The ChemicalPotential analysis block gives you the Fermi level.
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