[CPMD-list] cell parameter for some molecule

[sanjeev narooka]

Dear cpmd user,

could you please tell me how the cell parameter(cell
dimension,symmetry,cutoff) was fixed  for the
molecules like, CH4,C6H6,C2H8,C6H10, given in the
cpmd-test directory. we can get the coordinates of
atoms in these molecules using some graphical package
but how we will set the cell parameter for a single
molecules as it is given in cpmd-test directory.
thanks
sanjeev


		
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