Oh. I don't know anything about it, unfortunately. But maybe siesta writes the EIG files at each step; however, since they have the same name, what remains is the last one. Maybe hacking a bit into the code you can discover what is the case, and maybe modify the code so as to get what you need.
Marcos > Hi Marcos, > Thank you very much for the response. I am sorry about the confusion > with the question, the question is realy how to write out the > .EIG file for each geometry relaxation step. For the relax calculation, > SIESTA only write out the .EIG after the relaxation finished, which is > corresponding to the eigenvalues for the last relaxation step. I was > wondering whether SIESTA could write out the .EIG for each > geometry relaxation step, instead of only for the last relaxation step. > Thank you. > > ________________________________ > > From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta > on behalf of Marcos Verissimo Alves > Sent: Fri 2007-1-19 9:14 > To: [email protected] > Subject: Re: [SIESTA-L] How to write out the .EIG file during Phonon mode > calculation > > > > 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! > -- 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!
