[CP2K-user] What is the principle of &fixed_atoms?

Travis polla... at gmail.com
Thu Aug 6 13:49:04 UTC 2020


Fractional coordinates are converted back to Cartesian by multiplying by the lattice lengths and shape (if not 90 degrees). Cartesian coordinates can then change if the box size changes.

Through freezing or thawing atom positions, fixing angles, or fixing symmetry you can perform pretty much all the same calculations as listed on the VASP wiki for the isif keyword (has an easy to read table).


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