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Reading the geometry #2
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Seems we can now get CASTEP to create a cell file - worth investigating if this is useful (we currently parse this information from the .castep output). See:
By the way, the way I would normally recommend to extract an optimized geometry from a castep run is to set the parameter
write_cell_structure : true
which will write a new .cell file with the co-ordinates at high precision. By comparison "castep2cell" loses precision as it can only
extract the number of significant digits printed in the .castep file.
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