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Non-Collinear DFT Euler Angles
Date: 2022/09/14 00:56
Name: Max Fust&#233; Costa   <>


I'm currently doing a study on a CoPt grid using non-collinear DFT. I've run into a problem while modifying the values of the Euler angles. When the values of either theta or phi are over 40, the code does not converge. I've been told that there's a way to use previous results in new runs (so I could start from 30 and go to 40, instead of going from 0 to 40), but I have no idea how to do so. Would it be possible for any of you to give me a hand on it?

(I think that increasing computation time would work, but I really don't want to send jobs of 2hrs, as I need to do a lot of them and it would take forever).

Thanks in advance!
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Re: Non-Collinear DFT Euler Angles ( No.1 )
Date: 2022/09/14 12:56
Name: Naoya Yamaguchi


You can try another charge mixing scheme. The manual ( says "'RMM-DIISH', mixes Kohn-Sham Hamiltonian matrices, which may be suitable for the plus U method and the constraint schemes."

Naoya Yamaguchi
Re: Non-Collinear DFT Euler Angles ( No.2 )
Date: 2022/09/14 22:51
Name: T. Ozaki


If the angle you want to set is far from an easy axis, it is natural to see that the convergence is difficult.
For such a case, one can use the constraint scheme as explained at
Also, RMM-DIISH may improve the convergence.



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