Dear Lima, Thank you very much for your replay. i will go through it and get back to you.
Thank you. On Tue, Apr 1, 2014 at 7:42 PM, Filipe Camargo Dalmatti Alves Lima < flima at if.usp.br> wrote: > It is because you did not finish all the steps to analyse the data. > > I got a similar problem before and I remember it is possible to obtain a > file that has as the vectors of the modes that can be viewed in the > xcrysden. Unfortunately I don't run simulations phonon simulations anymore, > I couldn't remember everything I did in the past. > > I am pasting a manual section that explains it in details. (I also change > the color to red the point I think might solve your issue.) > > > 4.2 Calculation of interatomic force constants in real space > > First, dynamical matrices are calculated and saved for a suitable uniform > grid of *q*-vectors (only those in the Irreducible Brillouin Zone of the > crystal are needed). Although this can be done one *q*-vector at the > time, a simpler procedure is to specify variable ldisp=.true. and to set > variables nq1, nq2,nq3 to some suitable Monkhorst-Pack grid, that will be > automatically generated, centered at [image: $ \bf q$] = 0 . > > Second, code q2r.x reads the dynamical matrices produced in the preceding > step and Fourier-transform them, writing a file of Interatomic Force > Constants in real space, up to a distance that depends on the size of the > grid of *q*-vectors. Input documentation in the header of > PHonon/PH/q2r.f90. > > *Program matdyn.x may be used to produce phonon modes and frequencies at > any q using the Interatomic Force Constants file as input. Input > documentation in the header of PHonon/PH/matdyn.f90.* > > See Example 02 for a complete calculation of phonon dispersions in AlAs. > > source: > http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/node1.html > > > I hope it will solve your issue. > > > Best regards, > > > Filipe > > > On Tue, Apr 1, 2014 at 8:49 AM, 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 >> > > > > -- > _________________________________________ > Filipe Camargo Dalmatti Alves Lima > PhD Student > University of S?o Paulo, Physics Institute, Materials Physics Department, > Nanomol Group, Brazil. > Phones: (11) 3091-6881 (USP) > (11) 97408-2755 (Vivo) > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/e6c3b346/attachment.html