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how to simulate the spin disorderd materials Date: 2023/05/17 22:51 Name: zhou chao   <994646659@qq.com> Dear Openmx Developers, I am writing to inquire about the capabilities of Openmx for calculating the energy of a large magnetic material system. Specifically, I have a system with 28 magnetic atoms, which is essentially a spin-disordered system. I am interested in calculating the energy of this material system accurately and efficiently. I am wondering if Openmx has any interfaces for pseudopotentials based on neural networks? Or, could you recommend any suitable density functionals for calculating such magnetic materials? Your help would be greatly appreciated. Thank you for your time and assistance. Best regards, zhouchao

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Re: how to simulate the spin disorderd materials ( No.1 ) Date: 2023/05/18 08:12 Name: T. Ozaki Hi, Within the collinear scheme, you can start a certain spin configuration which corresponds to a spin disorder. By changing the initial spin configuration, and performing the SCF calculation, you may get an ensemble average. To conrol the spin orientation more specifically, you can use the constrained DFT method within the non-collear scheme as explained at https://www.openmx-square.org/openmx_man3.9/node113.html Regards, TO

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