Dear Gavin, Laurence and Peter,

Thank you very much for your helpful comments!

I will keep my goal as moderate as possible. For my problem, I have to include SOC. I just found a way to compute the force using wien with SOC (it seems Gerhard is also interested in this), though it takes time and nothing is perfect. All I need is to alter Laurence's structure writing routine, so the code runs with a new configuration.

I have one more question about the symmetry initialization, if I may.

If my system has an inversion symmetry, should I start with a super cell with a symmetric displacement of some atoms to initialize the calculation (init_lapw)? If so, I worry whether the symmetry step would restrict to some symmetry operations but miss some others.

Any suggestions are greatly appreciated.

Thanks a lot in advance!


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