| 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 (http://www.openmx-square.org/openmx_man3.9/node40.html) says "'RMM-DIISH', mixes Kohn-Sham Hamiltonian matrices, which may be suitable for the plus U method and the constraint schemes."
| 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 http://www.openmx-square.org/openmx_man3.9/node113.html
Also, RMM-DIISH may improve the convergence.