[Pw_forum] Parity wave function
Mohsen Modaresi
modaresi.mohsen at gmail.com
Fri Sep 11 11:29:45 CEST 2015
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
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
--
Mohsen Modarresi,
Department of Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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