Re: [Spglib-users] symmetrizing positions/cell vectors without altering cell?
Brought to you by:
atztogo
Menu
▾
▴
Re: [Spglib-users] symmetrizing positions/cell vectors without altering cell?
|
From: Noam B. <noa...@nr...> - 2017-12-20 15:26:44
|
> On Dec 19, 2017, at 10:01 PM, Atsushi Togo <atz...@gm...> wrote: > > Hi, > > Thanks for making your script simple. > I see the documentation is confusing. dataset['std_lattice'] includes > rotation, but the transformation matrix doesn't rotate. > > I answer to your questions 1 and 2. 1 yes. 2, the mathematical > expression must contain rotation matrix. > > I wrote a script to do this job. Thank you very much for the clarification, and the very helpful code. I’ve been using SVD to find the best fit rotation (as per https://igl.ethz.ch/projects/ARAP/svd_rot.pdf Eq. 17 and 21), but I’ll look at your example and see how the results of that method and yours differ. Noam ____________ || |U.S. NAVAL| |_RESEARCH_| LABORATORY Noam Bernstein, Ph.D. Center for Materials Physics and Technology U.S. Naval Research Laboratory T +1 202 404 8628 F +1 202 404 7546 https://www.nrl.navy.mil <https://www.nrl.navy.mil/> |
