Also said “small group” of the q vector. Please take the time to spend a couple of hours in the nearest library and look for some texts in group theory or “traditional” electronic-structure theory (Bassani and Pastori Parravicini would do). Make sure you understand what you read. If you don’t, try harder. Then revert to us, if need be. SB
-- Stefano Baroni, Trieste -- swift message written and sent on the go > On 11 Sep 2018, at 12:26, Anindya Bose <[email protected]> wrote: > > Dear Sir, > You are absolutely correct,I am getting exactly these symmetries.But > transformation into D2h symmetries making the result incorrect and > unphysical.Please tell me how to resolve this. > Thanks and regards, > Anindya Bose > > On Tuesday, September 11, 2018, Paolo Giannozzi <[email protected]> wrote: > > These symmetries? > > Calculation of q = 0.0000000 0.0000000 0.0000000 > > Mode symmetry, D_6h(6/mmm) point group > > Calculation of q = 0.0000000 0.1443376 0.0000000 > > Mode symmetry, C_2v (mm2) point group > > Calculation of q = 0.0000000 0.2886751 0.0000000 > > Mode symmetry, C_2v (mm2) point group > > Calculation of q = 0.0000000 0.4330127 0.0000000 > > Mode symmetry, C_2v (mm2) point group > > Calculation of q = 0.0000000 -0.5773503 0.0000000 > > Mode symmetry, D_2h (mmm) point group > > Calculation of q = 0.1250000 0.2165064 0.0000000 > > Mode symmetry, C_2v (mm2) point group > > "Mode symmetry" means symmetry subgroup that leaves that wave-vector q > > unchanged. > > > > > > On Tue, Sep 11, 2018 at 9:02 AM, Anindya Bose <[email protected]> wrote: > >> > >> Dear Experts, > >> While doing the phonon calculation of Graphene,I am getting a symmetry > >> error in my ph.out files.Initially the file ph.out showing the correct > >> symmetry of the material(e.g. Graphene D_6h point group symmetry) but > >> after some interval it is showing some erroneous point group symmetry > >> D_2h.I am very much confused with this absurd result.What should I do > >> here?I have played with conv_threshold (tried to reduce)but I was > >> unsuccessful.How can I resolve this problem? A copy of ph.out file is > >> enclosed with this mail. I will be waiting for a positive suggestion. > >> Thanks and regards, > >> Anindya Bose > >> Research Fellow, > >> Indian Institute of Information Technology,Allahabad > >> > >> _______________________________________________ > >> users mailing list > >> [email protected] > >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > > > -- > > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > > Phone +39-0432-558216, fax +39-0432-558222 > > > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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