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Dear Administrator and Users,
I have tried two ways to calculate the Mn ion magnetic anisotropy energy of TbMnO,with Tb replaced by La:
(1) I do a non-magnetic (non spin-polarized) calculation;then set ICHARG=11, to read in initial magnetic moments by MAGMOM line, and do anisotropy calculations.
(2)In the first step,I do conllinear spin-polarized calculation, and then do a non-collinear calculation in the second step(ICHARG=11).to change the spin orietation by changing the SAXIS.
But,the two ways result is very different,the method(1) mae is larger and the easy axis is largely different from the method(2).
Can somebody tell me why?
If Tb ions are included,how to calculate the Mn ion magnetic anisotropy energy?

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