Which convention dose the optimized crystal structure use?
olivia... at gmail.com
Sat Jan 28 18:00:16 UTC 2017
Dear CP2K community,
I did the cell and geometry optimisation of a crystal structure. The final
optimised lattices parameters (a', b', c', alpha', beta', gamma') is
different from the input parameters (a, b, c, alpha, beta, gamma). What is
the Cartesian frame used in the output .xyz file? Is it consistent with the
input cell parameters or the final optimised ones?
My guess is that it is consistent with the optimised lattice parameters,
namely, X//a', Y//(a' x b') x a' and Z//(a' x b'). I really appreciate if
someone can confirm this.
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