[Wien] magnetic calculation

li wf liwanf at hotmail.com
Thu Dec 8 15:08:14 CET 2005


thank you very much for your help. but the magnetic structure of the 
compound are not determined if s-o interaction is not included. so if i 
performed a spin-polarized calculation, a non-spin-polarized calculation or 
paramagnetic calculation and an antiferromagnetic calculation, and then 
compare their total energy. can i determine the ground state of this 
compounds disregarding the spin configuration?

   thank you.

   best regards

wane

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