On Aug 27, 2010, at 19:06 , Guda Karthik wrote: > The celldm(1) cannot be 1.0
actually it can be any value, as long as the primitive vectors are consistent. Not a good idea, though. I never understood why among the 1001 available methods to specify a crystal cell, the most popular are invariably the most awkward P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
