You can find the answer at the end of *.dyn* files. On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy <peramsreenivas at gmail.com> wrote: > Dear Pwscf, > > In my phonon calculations i got one imaginary mode in gamma to X direction. > I want to know which mode it is? and due to which atom it is happening? > > I checked the case.ph.out file. In this file it is given like below. > > Mode symmetry, O_h (m-3m) point group: > omega( 1 - 3) = -16.6 [cm-1] --> T_1u G_15 G_4- I > omega( 4 - 6) = 122.3 [cm-1] --> T_1u G_15 G_4- I > omega( 7 - 9) = 145.0 [cm-1] --> T_2g G_25' G_5+ R > omega( 10 - 12) = 258.5 [cm-1] --> T_1u G_15 G_4- I > > Here i am attaching the case.agr file > > Here all acoustic modes are given with same frequency. How can know that > particular mode name. > > > My system is X2YZ type. How can i know this imaginary mode is due to which > atom. I plotted partial phonon density of states also. But all atoms are > giving same contribution in this acoustic mode region. > > Thank you in advance. > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
-- ____________________________________ Hui Wang School of physics, Henan University of Science and Technology, Henan, China