Seeking magnetic anisotropic tutorial

radixwang commented 6 days ago

Details

I would like to ask if there are any tutorials on calculating the magnetic anisotropy constant, thanks.

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WHUweiqingzhou commented 3 days ago

@radixwang, You can perform two SCF calculations with initial magnetic moments along different directions to get Magnetic Anisotropy Energy (MAE). MAE is induced by the Spin Orbital Coupling (SOC) effect. So please make sure SOC is on in INPUT:

noncolin    1
lspinorb    1

Then, you can prepare two STRUs. The initial magnetic moment of one is set as follows, and get $E_{001}$:

Fe #label
0.0000   #magnetism
2 #number of atoms
        0.0000000005        0.9999999999        0.9999999996 m 1 1 1 mag 0.0 0.0 1.0
        0.4999999995        0.5000000001        0.5000000004 m 1 1 1 mag 0.0 0.0 1.0

The initial magnetic moment of the other one is set as follows, and get $E_{100}$:

Fe #label
0.0000   #magnetism
2 #number of atoms
        0.0000000005        0.9999999999        0.9999999996 m 1 1 1 mag 1.0 0.0 0.0
        0.4999999995        0.5000000001        0.5000000004 m 1 1 1 mag 1.0 0.0 0.0

After two full SCF calculations, you can get MAE by $E{MAE}=E{001}-E_{100}$. If notice that, MAE is very small, at the order of $\mu eV$. Please make convergence test very carefully to determine the converged ecutwfc and kspacing.

radixwang commented 1 day ago

ok i have to try

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