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fix mae.md format
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mailhexu committed Jun 4, 2024
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5 changes: 3 additions & 2 deletions docs/src/mae.md
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To compute the magnetocrystalline anisotropy energy (MAE) of a magnetic system with the magnetic force theorem, two steps of DFT calculations are needed.

- The first step is to do an collinear spin calculation. The density and the Hamiltonian is saved at this step. Note that the current implementation requires the SOC to be turned on in ABACUS, but setting the SOC strength to zero (soc_lambda=0).

- The second step is to do a non-SCF non-collinear spin calculation with SOC turned on. The density is read from the previous step. In practice, one step of SCF calculation is done (as the current implementation does not write the Hamiltonian and the energy). The Hamiltonian should be saved in this step, too.

Here is one example:
Step one: collinear spin calculation. Note that instead of using nspin=2, we use nspin=4, and lspinorb=1 to enable the SOC but set the soc\_lambda to 0.0 to turn off the SOC. This is to make the Hamiltonian saved in the spinor form, so it can be easily compared with the next step of a real calculation with SOC.

```text

```
``` text
INPUT_PARAMETERS
# SCF calculation with SOC turned on, but soc_lambda=0.
calculation scf
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2 changes: 1 addition & 1 deletion setup.py
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#!/usr/bin/env python
from setuptools import setup, find_packages

__version__ = "0.9.1.1"
__version__ = "0.9.1_pre"

long_description = """TB2J is a Python package aimed to compute automatically the magnetic interactions (superexchange and Dzyaloshinskii-Moriya) between atoms of magnetic crystals from DFT Hamiltonian based on Wannier functions or Linear combination of atomic orbitals. It uses the Green's function method and take the local rigid spin rotation as a perturbation. The package can take the output from Wannier90, which is interfaced with many density functional theory codes or from codes based on localised orbitals. A minimal user input is needed, which allows for an easily integration into a high-throughput workflows. """

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