[Pw_forum] CELL PARAMETERS

[Paolo Giannozzi]

On May 12, 2011, at 4:37 , 昶棘汐 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.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222