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 , ??? 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110516/faa899d3/attachment-0001.htm
