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ther

ther [{"all" | "2d"}]

Randomly displaces all atoms according to their respective isotropic thermal coefficient. The directions of the displacements are distributed in uniform random distribution, the amplitude of the displacements are gaussian distributed with FWHM calculated from the isotropic B. As default the displacements are performed in all 3 dimensions. For 2d simulations however, the displacement in all directions corresponding to a size of one unit cell can be switched off by the parameter "2d". The value "all" is equal to the default.


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