« previous next »
Pages: [1]   Go Down

Author Topic: export Fermi energy  (Read 2897 times)

0 Members and 1 Guest are viewing this topic.

Offline baizq

  • QuantumATK Guru
  • ****
  • Posts: 100
  • Country: us
  • Reputation: 3
    • View Profile
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
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: export Fermi energy
« Reply #1 on: April 6, 2016, 10:29 »
The ChemicalPotential analysis block gives you the Fermi level.
Logged
Pages: [1]   Go Up
« previous next »