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
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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