On Jun 11, 2012, at 2:31 , Hongjun Xiang wrote: > It seems that in the case of ibrav==0, one line (line 657) in > matdyn.f90 > should be commented out: > if (ibrav==0) then > read(1,'(a)') atm ! for compatibility > read(1,*) ((at(i,j),i=1,3),j=1,3) > end if
I think you are right. There is currently some confusion in the files used by the phonon package, due to the presence of two different file formats (old-style and xml-style), files with different contents (dynamical matrix at a given wave vector, force constants in real space) and different ways to specify the structure (ibrav/celldm vs lattice vectors). The line "for compatibilty" is needed to read another file ! Thank you Paolo --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
