No... Mainly because: 1) EIG files have electronic eigenvalues, not phonon ones, and
2) what is being calculated during a siesta phonon run is the force constants matrix, which will later be diagonalized using the VIBRATOR utility and only then, you will have your eigenvalues (phonon frequencies) and eigenmodes (phonon vibration modes) If you are interested in the eigenvalue for a specific eigenmode which you already know beforehand, then you can simply do a frozen-phonon calculation (check the literature for that), which might be cheaper than the full phonon displacements calculations, depending on the system. Best regards, Marcos > Dear All, > For the Phonon mode calculation, the force constant and phonon mode > are calculated by displace each atom in x,y,z direction by MD.FCDispl, > there are each .EIG associated with each displacement, however, SIESTA > only write out the .EIG file at the end of the calculation, which > means it only write out the .EIG for the last displacement. I was > wondering that is there any way to write out the .EIG associate each > atom displacement during the calculation, instead of only writing out > the .EIG for the last dispalcement? > Thank you very much. > > > > Ning > > Uconn > > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
