[Pw_forum] Possible small bug in matdyn.f90

[Paolo Giannozzi]

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