[Pw_forum] Parity wave function
Andrea Dal Corso
dalcorso at sissa.it
Fri Sep 11 12:00:17 CEST 2015
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 <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
> > > > _______________________________________________
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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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> > >
> >
> >
> >
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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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