I am trying to calculate magnetic anisotropy energy.
I first did a spin-polarized collinear calculation to get CHGCAR and WAVECAR.
And then use the following settings for non-collinear calculation.
INIWAV=1
ICHARG=11
LSORBIT=.TRUE.
SAXIS=1 0 0
RWIGS=1.027 0.767
LORBMOM=.TRUE.
I tried SAXIS = 100 and 001
But the final energies are the same. And the spin direction of the atoms are also the same.
What does this mean?
Is my setting correct
magnetic anisotropy energy
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decai
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magnetic anisotropy energy
Last edited by decai on Sat Mar 08, 2008 11:13 pm, edited 1 time in total.
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admin
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magnetic anisotropy energy
you have to define the orientation of the magnetic moments with respect to SAXIS (MAGMOM, triplet of numbers for each atom), otherwise vasp will converge to the most stable magnetic solution.
Last edited by admin on Fri Mar 14, 2008 3:53 pm, edited 1 time in total.
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decai
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magnetic anisotropy energy
Thanks for reply.
I have another question.
Do I write MAGMOM= 0 0 1 0 0 1 0 0 1 (for three atoms)
or I should change 1 to the actual local magnetic moment from the self-consistent calculations in the first step since the second step non-conlinear calculation is not self-consistent?
I have another question.
Do I write MAGMOM= 0 0 1 0 0 1 0 0 1 (for three atoms)
or I should change 1 to the actual local magnetic moment from the self-consistent calculations in the first step since the second step non-conlinear calculation is not self-consistent?
Last edited by decai on Mon Mar 17, 2008 10:36 pm, edited 1 time in total.