Dear In my calculation, the end of the *.dyn1 file looks like the following content:
" Diagonalizing the dynamical matrix q = ( 0.000000000 0.000000000 0.000000000 ) ************************************************************************** omega( 1) = XX [THz] = XX [cm-1] ( 0.142825 0.000000 0.142825 0.000000 0.323621 0.000000 ) ( -0.142825 0.000000 -0.142825 0.000000 0.323621 0.000000 ) ( -0.142825 0.000000 0.142825 0.000000 0.323621 0.000000 ) ( 0.142825 0.000000 -0.142825 0.000000 0.323621 0.000000 ) omega( 2) = XX [THz] = XX [cm-1] ( -0.226720 0.000000 0.264038 0.000000 -0.002735 0.000000 ) ( -0.226720 0.000000 0.264038 0.000000 0.002735 0.000000 ) ( -0.269604 0.000000 0.301664 0.000000 -0.041874 0.000000 ) ( -0.269604 0.000000 0.301664 0.000000 0.041874 0.000000 ) ..................................." On Tue, Apr 1, 2014 at 7:49 PM, Peram sreenivasa reddy <peramsreenivas at gmail.com> wrote: > Dear xirainbow, > > Thank you very much for your replay. > > In that case.dyn1 file also it is giving same only as in the case.ph.out > file. > > Please give me more clarification. > > Thanking you. > > > On Tue, Apr 1, 2014 at 3:15 PM, xirainbow <nkxirainbow at gmail.com> wrote: >> >> 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 >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > _______________________________________________ > 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