Author Topic: How to calcaule the excess electrons in the center magnetic atom?  (Read 2402 times)

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Offline guyue03

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Hi,
 
  Here is my problem. How can I calculate the excess electrons in the center magnetic Fe atom (NFe)and in 3d orbitals of the Fe atom(N3d)?

  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
« Last Edit: December 3, 2018, 07:05 by guyue03 »

Offline Ulrik G. Vej-Hansen

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

Offline guyue03

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Thank you! I've solved this problem.