[Pw_forum] CELL PARAMETERS
tanycimr at gmail.com
Mon May 16 03:47:07 CEST 2011
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")
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> Pw_forum mailing list
> Pw_forum at pwscf.org
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