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Error in constraint non-collinear DFT calculations Date: 2023/04/02 13:03 Name: Yi-Feng Zhao   <yzfyz23@gmail.com> Dear Openmx development and users, Thanks for reading the mail. These days I am using Openmx to calculate non-collinear DFT with magnetic constraint direction. The ferromagnetic order works well, and I obtain the magnetic ground state with the non-zero magnetic moment, which coincides with other works. However, when I switch the magnetic ground state with Neel, stripe, or zigzag antiferromagnetic orders, the local magnetic moment changed too small even to zero, and the magnetic direction was also random. Furthermore, when I increase the constraint coefficient, the case became not converge. I would like to know how to handle this problem. If anyone can give me some suggestions, it is a lot for me. Yours sincerely, Yi-Feng Zhao

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Re: Error in constraint non-collinear DFT calculations ( No.1 ) Date: 2023/04/02 14:25 Name: Lingzhi Zhang  <lingzhi@foxmail.com> Dear OpenMX developers and users, I also have the same problem. I have to use the magnetic moment from previous calculations in other systems. With best regards Lingzhi Zhang Re: Error in constraint non-collinear DFT calculations ( No.2 ) Date: 2023/04/07 05:48 Name: Po-Hao Chang Have you tried using that well-converged Ferro state as an initial state and rotating part of the moment incrementally into other magnetic ground states? Also from the system you mentioned, I don't see any noncollinearity involved. Have you tried simply using only collinear calculation for all those configurations? Re: Error in constraint non-collinear DFT calculations ( No.3 ) Date: 2023/04/07 21:28 Name: Yi-Feng Zhao  <yzfyz23@gmail.com> Dear Mr Chang, Thanks for your reply. I would like to try the method that you mentioned. Let us look what happens to this case.

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