[Pw_forum] CELL PARAMETERS

[Paolo Giannozzi]

On May 16, 2011, at 3:47 , 昶棘汐 wrote:

> while if i want to get the outcome of the optimization,
> like  the new lattice parameters "a" , what should i do .

you haven't read or understood what follows, have you?

> 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