Re: NonCollinear DFT Euler Angles ( No.1 ) 
 Date: 2022/09/14 12:56
 Name: Naoya Yamaguchi
 Hi,
You can try another charge mixing scheme. The manual (http://www.openmxsquare.org/openmx_man3.9/node40.html) says "'RMMDIISH', mixes KohnSham Hamiltonian matrices, which may be suitable for the plus U method and the constraint schemes."
Regards, Naoya Yamaguchi

Re: NonCollinear DFT Euler Angles ( No.2 ) 
 Date: 2022/09/14 22:51
 Name: T. Ozaki
 Hi,
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.openmxsquare.org/openmx_man3.9/node113.html Also, RMMDIISH may improve the convergence.
Regards,
TO

