[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?
14 0.00 -0.075552 0.00 ) ( -0.014667 0.00 -0.145314 0.00 -0.075552 0.00 ) ( 0.006659 0.00 0.065976 0.00 0.034302 0.00 ) ( 0.086496 0.00 0.856945 0.00 0.445546 0.00 ) ** Thank you. On Tue, Apr 1, 2014 at 7:28 PM, xirainbow wrote: > 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 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/20140401/150a668e/attachment.html
[Pw_forum] Fwd: Problem with pp.x calculations
ecutwfc = 40, ecutrho = 400, / conv_thr = 1.0d-8 startingwfc = 'atomic' , mixing_mode = 'plain' , mixing_beta = 0.7 , / ATOMIC_SPECIES Bi 208.9804 Bi.pz-hgh.UPF Te 127.6Te.pz-bhs.UPF Se 32.065 Se.pz-bhs.UPF ATOMIC_POSITIONS (crystal) Bi 0.609047 0.609047 0.609047 Bi 0.390952 0.390952 0.390952 Te 0.220850 0.220850 0.220850 Te 0.779150 0.779150 0.779150 Se 0.00 0.00 0.00 K_POINTS (automatic) 8 8 1 0 0 0 please your contributions is highly needed ALHASSAN SHUAIBU DEPARTMENT OF PHYSICS UNIVERSITY PUTRA MALAYSIA ___ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum --- Este mensaje no contiene virus ni malware porque la protecci?n de avast! Antivirus est? activa. http://www.avast.com -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/3d7a62a6/attachment.html
[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] Using martyna-tuckerman with VdW functionals
Martyna-Tuckerman acts on the electrostatic (Hartree) potential only. I don't think there is any danger in using it together with vdW-DF functionals, as long as you use it for a non-periodic system Paolo On Tue, 2014-04-01 at 11:23 -0400, xiaochuan Ge wrote: > Dear all, > > > I have no experience of using assumu_isolate=martyna-tuckerman in the > scf calculation, but I am afraid that MT is not straightforward with a > non-local functional. Being not confident to use it blindly, I would > like to ask if anyone can give some comments, may I use MT with VdW as > in the case of LDA? > > > I appreciate your help very much. > > === > Dr. Xiaochuan Ge (Giovanni) > Center for Functional Nanomaterials > Brookhaven national laboratory > === > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[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] Using martyna-tuckerman with VdW functionals
Thank you Paolo for your immediate response. I understand that Martyna-Tuckerman acts on the Hartree potential by cutting off its tail in the real space, so the interaction between images from different cells can be entirely screened as long as the supercell is more than twice as large as the size of the molecule. However, in the case of a non-local functional, the interaction between images still exists even with MT via the non-local exchange-correlation, hence MT is not describing a system equivalent to isolated molecules as it is in the case of local functionals. Am I understanding correctly? Thanks. === Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory === On 1 April 2014 12:53, Paolo Giannozzi wrote: > Martyna-Tuckerman acts on the electrostatic (Hartree) potential only. > I don't think there is any danger in using it together with vdW-DF > functionals, as long as you use it for a non-periodic system > > Paolo > > On Tue, 2014-04-01 at 11:23 -0400, xiaochuan Ge wrote: > > Dear all, > > > > > > I have no experience of using assumu_isolate=martyna-tuckerman in the > > scf calculation, but I am afraid that MT is not straightforward with a > > non-local functional. Being not confident to use it blindly, I would > > like to ask if anyone can give some comments, may I use MT with VdW as > > in the case of LDA? > > > > > > I appreciate your help very much. > > > > === > > Dr. Xiaochuan Ge (Giovanni) > > Center for Functional Nanomaterials > > Brookhaven national laboratory > > === > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/36325a42/attachment.html
[Pw_forum] Using martyna-tuckerman with VdW functionals
Dear all, I have no experience of using assumu_isolate=martyna-tuckerman in the scf calculation, but I am afraid that MT is not straightforward with a non-local functional. Being not confident to use it blindly, I would like to ask if anyone can give some comments, may I use MT with VdW as in the case of LDA? I appreciate your help very much. === Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory === -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/f533645d/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] QE-GPU v14.03.0 released!
Dear everybody, QE-GPU v14.03.0 has been released! You can download QE-GPU v14.03.0 here (QE-FORGE): http://qe-forge.org/gf/project/q-e-gpu/frs/?action=FrsReleaseView_id=150 or here (GITHUB): https://github.com/fspiga/QE-GPU/releases/tag/v14.03.0 >>> Important note This version includes mainly bug fixes, there are no performance improvements. New features are scheduled in the next version, v14.04.0. Please report any possible misbehavior so I will be able to publish a minor version with on-the-fly fixes For instructions please refer to the README file. Happy computing! Best Regards, Filippo -- Mr. Filippo SPIGA, M.Sc. Quantum ESPRESSO Foundation http://www.linkedin.com/in/filippospiga ~ skype: filippo.spiga ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert * Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
