[Pw_forum] CELL PARAMETERS
giannozz at democritos.it
Mon May 16 08:23:12 CEST 2011
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")
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
More information about the users