Dear PWSCF users, I am doing phonon of LaMnO3, which is having 20 atoms in the unit cell (After finishing the electronic part) I am just calculating the phonon at Gamma point for this compound. I have send the relevant input files also. My doubt is if you see the O/P of phonon (phonon.out) file, it seems it is going to calculate all the 60 modes. But as far as I know at gamma atleast few modes are degenerate and acoustic is zero.
So kindly look at the input files and tell the possible error regards -- Dr. Bipul Rakshit Research Associate, S N Bose Centre for Basic Sciences, Salt Lake, Kolkata 700 098 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090811/9da52394/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: lamno3.ph.in Type: application/octet-stream Size: 316 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090811/9da52394/attachment-0004.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: lamno3.scf.in Type: application/octet-stream Size: 1960 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090811/9da52394/attachment-0005.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: lamno3.scf.out Type: application/octet-stream Size: 85902 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090811/9da52394/attachment-0006.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: phonon.out Type: application/octet-stream Size: 16484 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20090811/9da52394/attachment-0007.obj
