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Direction of magnetic field different from magnetic order Date: 2023/04/10 14:21 Name: Xiaoyu Liu Dear community, From manual, I noticed that the magnetic order is set by the Euler angles and the external magnetic field is also set by the same set of Euler angles. How should I perform a calculation with direction of magnetic field different from magnetic order? I am doing an LDA+U calculation with SOC. Thanks, Xiaoyu

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Re: Direction of magnetic field different from magnetic order ( No.1 ) Date: 2023/04/12 13:35 Name: T. Ozaki Hi, As explained at https://www.openmx-square.org/openmx_man3.9/node99.html In the following setting: <Atoms.SpeciesAndCoordinates          # Unit=Ang     1  Mn    0.00000  0.00000  0.00000  8.0  5.0  45.0 0.0 45.0 0.0  1 on     2  O    1.70000  0.00000  0.00000  3.0  3.0  45.0 0.0 45.0 0.0  1 on Atoms.SpeciesAndCoordinates> the 8th and 9th columns specify the initial spin orientation and local magnetic field. Even so, the system tries to find a spin direction having a lower energy, while balacing with the constraint for the local magnetic field. Note that even if you start the direction specified by the 8th and 9th columns, the spin direction is fixed at the direction. If you want to start a different spin direction, you can use a restart file which stores the spin configuration with different spin directions. In the second calculation with the restart file, a spin direction being different from the first calculation can be specified. Then, you will start a different spin direction from that specified by the 8th and 9th columns. Regards, TO

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