On May 16, 2011, at 3:47 , ??? 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. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
