magnetic anisotropy energy
Posted: Sat Mar 08, 2008 11:13 pm
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
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