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QuantumATK => General Questions and Answers => Topic started by: guyue03 on December 3, 2018, 07:03

Title: How to calcaule the excess electrons in the center magnetic atom?
Post by: guyue03 on December 3, 2018, 07:03

Hi,
 
  Here is my problem. How can I calculate the excess electrons in the center magnetic Fe atom (N_Fe)and in 3d orbitals of the Fe atom(N_3d)?

  By the way, I've got the total magnetic moment  by following the script:
# -------------------------------------------------------------
# Mulliken population
# -------------------------------------------------------------
mulliken_population = MullikenPopulation(bulk_configuration)
nlsave('magnetic_hs.nc', mulliken_population)
nlprint(mulliken_population)

# Majority and minority populations
popUp = mulliken_population.atoms(Spin.Up)
popDown = mulliken_population.atoms(Spin.Down)

# Magnetic moments
moments = popUp - popDown

print "Individual magnetic moments"
for i in range(len(moments)):
    print  i , moments

# Calculate total magnetic moment / unit cell.
mag_mom =  (popUp.sum() -  popDown.sum())

print
print "Total magnetic moment / unit cell"
print mag_mom

Title: Re: How to calcaule the excess electrons in the center magnetic atom?
Post by: Ulrik G. Vej-Hansen on December 3, 2018, 10:30

You can also use the MullikenPopulation for that - please see the manual page: https://docs.quantumwise.com/manual/Types/MullikenPopulation/MullikenPopulation.html

Title: Re: How to calcaule the excess electrons in the center magnetic atom?
Post by: guyue03 on December 4, 2018, 02:17

Thank you! I've solved this problem.