On Fri, 2015-09-11 at 11:47 +0200, Andrea Dal Corso wrote: > The group should have inversion to check the parity with respect > inversion symmetry. You can have all the information that are in the > character tables when you know how a wavefunction
Sorry, I meant ... when you know according to which representation a wavefunction transform .., > but which information is of interest to you depends > on your problem, it cannot be found in a QE manual. > > Andrea > > On Fri, 2015-09-11 at 13:59 +0430, Mohsen Modaresi wrote: > > Hi Andrea, > > > > Thanks for your answer. > > > > In the bands out put, > > > > ************************************************************************** > > > > xk=( 0.00000, 0.00000, 0.00000 ) > > > > double point group C_s (m) > > there are 4 classes and 2 irreducible representations > > the character table: > > > > E -E s -s > > > > G_3 1.00 -1.00 0.00 0.00 > > G_4 1.00 -1.00 0.00 0.00 > > > > imaginary part > > > > E -E s -s > > > > G_3 0.00 0.00 1.00 -1.00 > > G_4 0.00 0.00 -1.00 1.00 > > > > the symmetry operations in each class and the name of the first > > element: > > > > E 1 > > > > -E -1 > > > > s 2 > > > > -s -2 > > > > > > Band symmetry, C_s (m) double point group: > > > > e( 1 - 2) = -27.61275 eV 2 --> G_3 > > e( 1 - 2) = -27.61275 eV 2 --> G_4 > > e( 3 - 4) = -27.58856 eV 2 --> G_3 > > e( 3 - 4) = -27.58856 eV 2 --> G_4 > > e( 5 - 6) = -26.57390 eV 2 --> G_3 > > e( 5 - 6) = -26.57390 eV 2 --> G_4 > > e( 7 - 8) = -26.48621 eV 2 --> G_3 > > e( 7 - 8) = -26.48621 eV 2 --> G_4 > > e( 9 - 10) = -26.25165 eV 2 --> G_3 > > e( 9 - 10) = -26.25165 eV 2 --> G_4 > > e( 11 - 12) = -26.23208 eV 2 --> G_3 > > e( 11 - 12) = -26.23208 eV 2 --> G_4 > > e( 13 - 14) = -25.55156 eV 2 --> G_3 > > e( 13 - 14) = -25.55156 eV 2 --> G_4 > > e( 15 - 16) = -25.46597 eV 2 --> G_3 > > e( 15 - 16) = -25.46597 eV 2 --> G_4 > > e( 17 - 18) = -25.45110 eV 2 --> G_3 > > e( 17 - 18) = -25.45110 eV 2 --> G_4 > > e( 19 - 20) = -25.42772 eV 2 --> G_3 > > e( 19 - 20) = -25.42772 eV 2 --> G_4 > > e( 21 - 22) = -25.11231 eV 2 --> G_3 > > e( 21 - 22) = -25.11231 eV 2 --> G_4 > > e( 23 - 24) = -25.02944 eV 2 --> G_3 > > e( 23 - 24) = -25.02944 eV 2 --> G_4 > > e( 25 - 26) = -13.43448 eV 2 --> G_3 > > e( 25 - 26) = -13.43448 eV 2 --> G_4 > > e( 27 - 28) = -10.07434 eV 2 --> G_3 > > e( 27 - 28) = -10.07434 eV 2 --> G_4 > > e( 29 - 30) = -8.47022 eV 2 --> G_3 > > e( 29 - 30) = -8.47022 eV 2 --> G_4 > > e( 31 - 32) = -8.15897 eV 2 --> G_3 > > e( 31 - 32) = -8.15897 eV 2 --> G_4 > > e( 33 - 34) = -8.08388 eV 2 --> G_3 > > e( 33 - 34) = -8.08388 eV 2 --> G_4 > > e( 35 - 36) = -7.98657 eV 2 --> G_3 > > e( 35 - 36) = -7.98657 eV 2 --> G_4 > > e( 37 - 38) = -7.93692 eV 2 --> G_3 > > e( 37 - 38) = -7.93692 eV 2 --> G_4 > > e( 39 - 40) = -5.34727 eV 2 --> G_3 > > e( 39 - 40) = -5.34727 eV 2 --> G_4 > > e( 41 - 42) = -4.91485 eV 2 --> G_3 > > e( 41 - 42) = -4.91485 eV 2 --> G_4 > > e( 43 - 44) = -4.52985 eV 2 --> G_3 > > e( 43 - 44) = -4.52985 eV 2 --> G_4 > > e( 45 - 46) = -3.10125 eV 2 --> G_3 > > e( 45 - 46) = -3.10125 eV 2 --> G_4 > > e( 47 - 48) = -1.48519 eV 2 --> G_3 > > e( 47 - 48) = -1.48519 eV 2 --> G_4 > > e( 49 - 50) = -1.22583 eV 2 --> G_3 > > e( 49 - 50) = -1.22583 eV 2 --> G_4 > > > > ************************************************************************** > > > > Still the Parity is missing? > > I saw some articles that report the parity interpretation with QE (Although > > most of works are with VASP). > > Thanks for your help. > > > > Best, > > > > On Fri, Sep 11, 2015 at 1:38 PM, Andrea Dal Corso <[email protected]> wrote: > > > > > The numbers indicate, for each band, the number of the representation of > > > the small group of K. The character table for the point group is written > > > in the output of the bands.x program and the number corresponds to the > > > number of the representation in the character table. > > > > > > HTH, > > > > > > Andrea > > > > > > On Fri, 2015-09-11 at 13:23 +0430, Mohsen Modaresi wrote: > > > > Dear users, > > > > > > > > I need parity wave of each bands of band structure (in some specific K > > > > points known as TRIM points) [PRB 76, 045302] to determine the > > > > topological-->trivial phase transition. > > > > In 2013 some body ask about the parity and Prof. Giannozzi suggest to > > > > use > > > > bands.x. I did and get a .rap file. But I can not find any document to > > > > understand the out file. > > > > Here for example, I bring data file for one K point (Gama point). > > > > %%% > > > > 0.000000 0.000000 0.000000 T > > > > 1 2 1 2 1 2 1 2 > > > > 1 2 > > > > 1 2 1 2 1 2 1 2 > > > > 1 2 > > > > 1 2 1 2 1 2 1 2 > > > > 1 2 > > > > 1 2 1 2 1 2 1 2 > > > > 1 2 > > > > 1 2 1 2 1 2 1 2 > > > > 1 2 > > > > %%% > > > > > > > > any suggestion is appreciated. > > > > Best, > > > > > > > > Mohsen Modarresi, > > > > Department of Physics, Ferdowsi University of Mashhad, Iran. > > > > Phone +98-913-345-2131 > > > > _______________________________________________ > > > > Pw_forum mailing list > > > > [email protected] > > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > -- > > > Andrea Dal Corso Tel. 0039-040-3787428 > > > SISSA, Via Bonomea 265 Fax. 0039-040-3787249 > > > I-34136 Trieste (Italy) e-mail: [email protected] > > > > > > > > > _______________________________________________ > > > Pw_forum mailing list > > > [email protected] > > > http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
