[Pw_forum] Parity wave function
Andrea Dal Corso
dalcorso at sissa.it
Fri Sep 11 11:47:35 CEST 2015
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 transforms for a
symmetry operation, 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 <dalcorso at sissa.it> 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
> > > Pw_forum at pwscf.org
> > > 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: dalcorso at sissa.it
> >
> >
> > _______________________________________________
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> >
>
>
>
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--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
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