[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
> omega( 1 - 3) =-16.6 [cm-1] --> T_1u G_15 G_4- I > I want to know among T_1u, G_15 and G_4- , which is belongs to that > imaginary one?. and This is due to which atom ?. It is a three-fold degenerate mode. These three symbols (T_1u G_15 G_4- I) represent this three-fold degenerate. > omega( 1) = -0.496826 [THz] = -16.572332 [cm-1] > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > ( -0.478986 0.00 -0.150606 0.00 0.012057 0.00 ) > ( -0.478907 0.00 -0.150581 0.00 0.012055 0.00 ) Omega 1?2? 3 are translation modes. Omit it.
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
Dear Paolo Giannozzi Sir, Thank you very much for your reply. I will look in to this and get back to you. Thank you. On Tue, Apr 1, 2014 at 10:30 PM, Paolo Giannozzi wrote: > Look at the displacement patterns: they correspond to > rigid translations of all atoms. T_1u, G_15, G_4-, are > symmetry labels (G stands for Gamma) for threefold > degenerate odd-parity (u, -) irreducible representation > of cubic groups. > > P. > > On Tue, 2014-04-01 at 19:53 +0530, Peram sreenivasa reddy wrote: > > Dear xirainbow, > > > > > > Thank you very much for your replay. > > > > > > > > In my case.dyn1 file (given bellow), the omega(1), omega(2) and > > omega(3) have same values as -16.572332 [cm-1]. In my plot i got > > imaginary for only one mode along gamma to X direction. In case.ph.out > > file the same only it is writing as bellow > > > > 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 > > > > > > My question is > > > > > > I want to know among T_1u, G_15 and G_4- , which is belongs to that > > imaginary one?. and This is due to which atom ?. > > > > > > Here i am giving the case.dyn1 file > > > > Dynamical matrix file > > > > 34 2 12.9257258 0.000 0.000 0.000 0.000 > > 0.000 > > > >1 'X '83145.5895442744 > > > >2 'Y '43628.1015381455 > > > >3 'Z '24592.5885412130 > > > > 11 0.250 0.250 0.250 > > 21 0.750 0.750 0.750 > > 32 0.000 0.000 0.500 > > 43 0.000 0.000 0.000 > > > > > > > > Diagonalizing the dynamical matrix > > > > q = (0.0 0.0 0.0 ) > > > > > ** > > omega( 1) = -0.496826 [THz] = -16.572332 [cm-1] > > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > > ( -0.478986 0.00 -0.150606 0.00 0.012057 0.00 ) > > ( -0.478907 0.00 -0.150581 0.00 0.012055 0.00 ) > > omega( 2) = -0.496826 [THz] = -16.572332 [cm-1] > > ( 0.115254 0.00 -0.389580 0.00 -0.287630 0.00 ) > > ( 0.115254 0.00 -0.389580 0.00 -0.287630 0.00 ) > > ( 0.116289 0.00 -0.393077 0.00 -0.290211 0.00 ) > > ( 0.116269 0.00 -0.393012 0.00 -0.290163 0.00 ) > > omega( 3) = -0.496826 [THz] = -16.572332 [cm-1] > > ( -0.095601 0.00 0.271540 0.00 -0.406095 0.00 ) > > ( -0.095601 0.00 0.271540 0.00 -0.406095 0.00 ) > > ( -0.096459 0.00 0.273977 0.00 -0.409740 0.00 ) > > ( -0.096443 0.00 0.273932 0.00 -0.409672 0.00 ) > > omega( 4) = 3.667733 [THz] = 122.342418 [cm-1] > > ( -0.030936 0.00 0.147451 0.00 0.112884 0.00 ) > > ( -0.030936 0.00 0.147451 0.00 0.112884 0.00 ) > > ( 0.148268 0.00 -0.706706 0.00 -0.541030 0.00 ) > > ( -0.055722 0.00 0.265593 0.00 0.203329 0.00 ) > > omega( 5) = 3.667733 [THz] = 122.342418 [cm-1] > > ( -0.178977 0.00 -0.054189 0.00 0.021734 0.00 ) > > ( -0.178977 0.00 -0.054189 0.00 0.021734 0.00 ) > > ( 0.857803 0.00 0.259716 0.00 -0.104167 0.00 ) > > ( -0.322379 0.00 -0.097606 0.00 0.039148 0.00 ) > > omega( 6) = 3.667733 [THz] = 122.342418 [cm-1] > > ( 0.049515 0.00 -0.103746 0.00 0.149085 0.00 ) > > ( 0.049515 0.00 -0.103746 0.00 0.149085 0.00 ) > > ( -0.237317 0.00 0.497237 0.00 -0.714539 0.00 ) > > ( 0.089188 0.00 -0.186871 0.00 0.268537 0.00 ) > > omega( 7) = 4.346354 [THz] = 144.978757 [cm-1] > > ( -0.661366 0.00 -0.216095 0.00 0.126085 0.00 ) > > ( 0.661366 0.00 0.216095 0.00 -0.126085 0.00 ) > > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > > omega( 8) = 4.346354 [THz] = 144.978757 [cm-1] > > ( 0.016908 0.00 -0.394145 0.00 -0.586825 0.00 ) > > ( -0.016908 0.00 0.394145 0.00 0.586825 0.00 ) > > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > > omega( 9) = 4.346354 [THz] = 144.978757 [cm-1] > > ( -0.249617 0.00 0.545851 0.00 -0.373816 0.00 ) > > ( 0.249617 0.00 -0.545851 0.00 0.373816 0.00 ) > > ( 0.00 0.
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
Dear In my calculation, the end of the *.dyn1 file looks like the following content: " Diagonalizing the dynamical matrix q = (0.0 0.0 0.0 ) ** omega( 1) = XX [THz] = XX [cm-1] ( 0.142825 0.00 0.142825 0.00 0.323621 0.00 ) ( -0.142825 0.00 -0.142825 0.00 0.323621 0.00 ) ( -0.142825 0.00 0.142825 0.00 0.323621 0.00 ) ( 0.142825 0.00 -0.142825 0.00 0.323621 0.00 ) omega( 2) = XX [THz] = XX [cm-1] ( -0.226720 0.00 0.264038 0.00 -0.002735 0.00 ) ( -0.226720 0.00 0.264038 0.00 0.002735 0.00 ) ( -0.269604 0.00 0.301664 0.00 -0.041874 0.00 ) ( -0.269604 0.00 0.301664 0.00 0.041874 0.00 ) ..." On Tue, Apr 1, 2014 at 7:49 PM, Peram sreenivasa reddy 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 wrote: >> >> You can find the answer at the end of *.dyn* files. >> >> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy >> 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
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
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 wrote: >> >>> You can find the answer at the end of *.dyn* files. >>> >>> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy >>> 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
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
Dear xirainbow, Thank you very much for your replay. In my case.dyn1 file (given bellow), the omega(1), omega(2) and omega(3) have same values as -16.572332 [cm-1]. In my plot i got imaginary for only one mode along gamma to X direction. In case.ph.out file the same only it is writing as bellow 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 My question is I want to know among T_1u, G_15 and G_4- , which is belongs to that imaginary one?. and This is due to which atom ?. Here i am giving the case.dyn1 file Dynamical matrix file 34 2 12.9257258 0.000 0.000 0.000 0.000 0.000 1 'X '83145.5895442744 2 'Y '43628.1015381455 3 'Z '24592.5885412130 11 0.250 0.250 0.250 21 0.750 0.750 0.750 32 0.000 0.000 0.500 43 0.000 0.000 0.000 Diagonalizing the dynamical matrix q = (0.0 0.0 0.0 ) ** omega( 1) = -0.496826 [THz] = -16.572332 [cm-1] ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) ( -0.478986 0.00 -0.150606 0.00 0.012057 0.00 ) ( -0.478907 0.00 -0.150581 0.00 0.012055 0.00 ) omega( 2) = -0.496826 [THz] = -16.572332 [cm-1] ( 0.115254 0.00 -0.389580 0.00 -0.287630 0.00 ) ( 0.115254 0.00 -0.389580 0.00 -0.287630 0.00 ) ( 0.116289 0.00 -0.393077 0.00 -0.290211 0.00 ) ( 0.116269 0.00 -0.393012 0.00 -0.290163 0.00 ) omega( 3) = -0.496826 [THz] = -16.572332 [cm-1] ( -0.095601 0.00 0.271540 0.00 -0.406095 0.00 ) ( -0.095601 0.00 0.271540 0.00 -0.406095 0.00 ) ( -0.096459 0.00 0.273977 0.00 -0.409740 0.00 ) ( -0.096443 0.00 0.273932 0.00 -0.409672 0.00 ) omega( 4) = 3.667733 [THz] = 122.342418 [cm-1] ( -0.030936 0.00 0.147451 0.00 0.112884 0.00 ) ( -0.030936 0.00 0.147451 0.00 0.112884 0.00 ) ( 0.148268 0.00 -0.706706 0.00 -0.541030 0.00 ) ( -0.055722 0.00 0.265593 0.00 0.203329 0.00 ) omega( 5) = 3.667733 [THz] = 122.342418 [cm-1] ( -0.178977 0.00 -0.054189 0.00 0.021734 0.00 ) ( -0.178977 0.00 -0.054189 0.00 0.021734 0.00 ) ( 0.857803 0.00 0.259716 0.00 -0.104167 0.00 ) ( -0.322379 0.00 -0.097606 0.00 0.039148 0.00 ) omega( 6) = 3.667733 [THz] = 122.342418 [cm-1] ( 0.049515 0.00 -0.103746 0.00 0.149085 0.00 ) ( 0.049515 0.00 -0.103746 0.00 0.149085 0.00 ) ( -0.237317 0.00 0.497237 0.00 -0.714539 0.00 ) ( 0.089188 0.00 -0.186871 0.00 0.268537 0.00 ) omega( 7) = 4.346354 [THz] = 144.978757 [cm-1] ( -0.661366 0.00 -0.216095 0.00 0.126085 0.00 ) ( 0.661366 0.00 0.216095 0.00 -0.126085 0.00 ) ( 0.00 0.00 0.00 0.00 0.00 0.00 ) ( 0.00 0.00 0.00 0.00 0.00 0.00 ) omega( 8) = 4.346354 [THz] = 144.978757 [cm-1] ( 0.016908 0.00 -0.394145 0.00 -0.586825 0.00 ) ( -0.016908 0.00 0.394145 0.00 0.586825 0.00 ) ( 0.00 0.00 0.00 0.00 0.00 0.00 ) ( 0.00 0.00 0.00 0.00 0.00 0.00 ) omega( 9) = 4.346354 [THz] = 144.978757 [cm-1] ( -0.249617 0.00 0.545851 0.00 -0.373816 0.00 ) ( 0.249617 0.00 -0.545851 0.00 0.373816 0.00 ) ( 0.00 0.00 0.00 0.00 0.00 0.00 ) ( 0.00 0.00 0.00 0.00 0.00 0.00 ) omega(10) = 7.750968 [THz] = 258.544478 [cm-1] ( 0.152212 0.00 0.015908 0.00 -0.060146 0.00 ) ( 0.152212 0.00 0.015908 0.00 -0.060146 0.00 ) ( -0.069108 0.00 -0.007223 0.00 0.027308 0.00 ) ( -0.897629 0.00 -0.093813 0.00 0.354696 0.00 ) omega(11) = 7.750968 [THz] = 258.544478 [cm-1] ( -0.060461 0.00 0.075301 0.00 -0.133092 0.00 ) ( -0.060461 0.00 0.075301 0.00 -0.133092 0.00 ) ( 0.027451 0.00 -0.034188 0.00 0.060427 0.00 ) ( 0.356551 0.00 -0.444063 0.00 0.784874 0.00 ) omega(12) = 7.750968 [THz] = 258.544478 [cm-1] ( -0.014667 0.00 -0.145314 0.00 -
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
Look at the displacement patterns: they correspond to rigid translations of all atoms. T_1u, G_15, G_4-, are symmetry labels (G stands for Gamma) for threefold degenerate odd-parity (u, -) irreducible representation of cubic groups. P. On Tue, 2014-04-01 at 19:53 +0530, Peram sreenivasa reddy wrote: > Dear xirainbow, > > > Thank you very much for your replay. > > > > In my case.dyn1 file (given bellow), the omega(1), omega(2) and > omega(3) have same values as -16.572332 [cm-1]. In my plot i got > imaginary for only one mode along gamma to X direction. In case.ph.out > file the same only it is writing as bellow > > 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 > > > My question is > > > I want to know among T_1u, G_15 and G_4- , which is belongs to that > imaginary one?. and This is due to which atom ?. > > > Here i am giving the case.dyn1 file > > Dynamical matrix file > > 34 2 12.9257258 0.000 0.000 0.000 0.000 > 0.000 > >1 'X '83145.5895442744 > >2 'Y '43628.1015381455 > >3 'Z '24592.5885412130 > > 11 0.250 0.250 0.250 > 21 0.750 0.750 0.750 > 32 0.000 0.000 0.500 > 43 0.000 0.000 0.000 > > > > Diagonalizing the dynamical matrix > > q = (0.0 0.0 0.0 ) > > ** > omega( 1) = -0.496826 [THz] = -16.572332 [cm-1] > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > ( -0.474725 0.00 -0.149266 0.00 0.011949 0.00 ) > ( -0.478986 0.00 -0.150606 0.00 0.012057 0.00 ) > ( -0.478907 0.00 -0.150581 0.00 0.012055 0.00 ) > omega( 2) = -0.496826 [THz] = -16.572332 [cm-1] > ( 0.115254 0.00 -0.389580 0.00 -0.287630 0.00 ) > ( 0.115254 0.00 -0.389580 0.00 -0.287630 0.00 ) > ( 0.116289 0.00 -0.393077 0.00 -0.290211 0.00 ) > ( 0.116269 0.00 -0.393012 0.00 -0.290163 0.00 ) > omega( 3) = -0.496826 [THz] = -16.572332 [cm-1] > ( -0.095601 0.00 0.271540 0.00 -0.406095 0.00 ) > ( -0.095601 0.00 0.271540 0.00 -0.406095 0.00 ) > ( -0.096459 0.00 0.273977 0.00 -0.409740 0.00 ) > ( -0.096443 0.00 0.273932 0.00 -0.409672 0.00 ) > omega( 4) = 3.667733 [THz] = 122.342418 [cm-1] > ( -0.030936 0.00 0.147451 0.00 0.112884 0.00 ) > ( -0.030936 0.00 0.147451 0.00 0.112884 0.00 ) > ( 0.148268 0.00 -0.706706 0.00 -0.541030 0.00 ) > ( -0.055722 0.00 0.265593 0.00 0.203329 0.00 ) > omega( 5) = 3.667733 [THz] = 122.342418 [cm-1] > ( -0.178977 0.00 -0.054189 0.00 0.021734 0.00 ) > ( -0.178977 0.00 -0.054189 0.00 0.021734 0.00 ) > ( 0.857803 0.00 0.259716 0.00 -0.104167 0.00 ) > ( -0.322379 0.00 -0.097606 0.00 0.039148 0.00 ) > omega( 6) = 3.667733 [THz] = 122.342418 [cm-1] > ( 0.049515 0.00 -0.103746 0.00 0.149085 0.00 ) > ( 0.049515 0.00 -0.103746 0.00 0.149085 0.00 ) > ( -0.237317 0.00 0.497237 0.00 -0.714539 0.00 ) > ( 0.089188 0.00 -0.186871 0.00 0.268537 0.00 ) > omega( 7) = 4.346354 [THz] = 144.978757 [cm-1] > ( -0.661366 0.00 -0.216095 0.00 0.126085 0.00 ) > ( 0.661366 0.00 0.216095 0.00 -0.126085 0.00 ) > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > omega( 8) = 4.346354 [THz] = 144.978757 [cm-1] > ( 0.016908 0.00 -0.394145 0.00 -0.586825 0.00 ) > ( -0.016908 0.00 0.394145 0.00 0.586825 0.00 ) > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > omega( 9) = 4.346354 [THz] = 144.978757 [cm-1] > ( -0.249617 0.00 0.545851 0.00 -0.373816 0.00 ) > ( 0.249617 0.00 -0.545851 0.00 0.373816 0.00 ) > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > ( 0.00 0.00 0.00 0.00 0.00 0.00 ) > omega(10) = 7.750968 [THz] = 258.544478 [cm-1] > ( 0.152212 0.00 0.015908 0.00 -0.060146 0.00 ) > ( 0.152212 0.00 0.015908 0.00 -0.060146 0.00 ) > ( -0.069108 0.00 -0.007223 0.00
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
You can find the answer at the end of *.dyn* files. On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy 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] Reg: How to know the mode name and due to which atom it is happening?
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 wrote: > You can find the answer at the end of *.dyn* files. > > On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy > 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 > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/1dabda64/attachment.html
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
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 wrote: > >> You can find the answer at the end of *.dyn* files. >> >> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy >> 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) -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/f6b7ce75/attachment.html
[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
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. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140331/3b19bbd9/attachment.html -- next part -- A non-text attachment was scrubbed... Name: imginary_phonon.agr Type: application/x-grace Size: 49472 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140331/3b19bbd9/attachment.bin
