On May 12, 2011, at 4:37 , ??? wrote: > i wonder why the celldm(1) is still the same .
because the important output is the new unit cell, described by the primitive vectors. Vectors are written in units of celldm(1) only in order to produce an output format that looks like the input one. One may always redefine celldm(1) in such a way that it is the length of one of the primitive vectors ( a typical definition of lattice parameters "a") P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
