[Pw_forum] CELL PARAMETERS

[昶棘汐]

Dear Giannozzi

thanks a lot . the explanation gives me a lot of help .
while if i want to get the outcome of the optimization,like  the new lattice
parameters "a" , what should i do .

2011/5/12 Paolo Giannozzi <giannozz at democritos.it>

>
> 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.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
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