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Symmetry modes for FullProf
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This version of AMPLIMODES produces a block of text to be inserted in the
.pcr input file of FullProf
to enable a direct refinement of the amplitudes of the basis symmetry-modes
generated by AMPLIMODES, instead of performing a conventional refinement of
individual atomic coordinates. The program can also generate a default
starting .pcr file for simulation of a neutron powder diffraction diagram and
for generating with FullProf Studio graphic representations of the different modes.
In this version for FullProf, the input of a low symmetry structure is optional;
apart from the high-symmetry structure, only the input of the space group of the
distorted structure and its transformation matrix is necessary. If a model for the
low symmetry structure is also given, the program will return in the .pcr file the
amplitudes of the basis modes corresponding to this starting model, instead of
setting them to zero.
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Symmetry mode analysis