[Pw_forum] Parity wave function
Mohsen Modaresi
modaresi.mohsen at gmail.com
Sat Sep 12 17:23:51 CEST 2015
Hi Andrea,
Thank you so much for your help.
I solve my problem. Actually as you said for parity the wave function and
atomic position must have space inversion. I modify the atomic position to
have space inversion around the ( 0 0 0) and get the new character table as
below (Now parities are printed)
**************************************************************************
xk=( 0.00000, 0.00000, 0.00000 )
double point group C_2h (2/m)
there are 8 classes and 4 irreducible representations
the character table:
E -E C2 -C2 i -i s_h -s_h
G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00
G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00
imaginary part
E -E C2 -C2 i -i s_h -s_h
G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00
G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00
G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00
G_4- 0.00 0.00 -1.00 1.00 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
C2 2
-C2 -2
i 3
-i -3
s_h 4
-s_h -4
Band symmetry, C_2h (2/m) double point group:
e( 1 - 2) = -24.27957 eV 2 --> G_3+
e( 1 - 2) = -24.27957 eV 2 --> G_4+
e( 3 - 4) = -24.27797 eV 2 --> G_3+
e( 3 - 4) = -24.27797 eV 2 --> G_4+
e( 5 - 6) = -24.24436 eV 2 --> G_3-
e( 5 - 6) = -24.24436 eV 2 --> G_4-
e( 7 - 8) = -24.17457 eV 2 --> G_3-
e( 7 - 8) = -24.17457 eV 2 --> G_4-
e( 9 - 10) = -23.33303 eV 2 --> G_3+
e( 9 - 10) = -23.33303 eV 2 --> G_4+
e( 11 - 12) = -23.24491 eV 2 --> G_3-
e( 11 - 12) = -23.24491 eV 2 --> G_4-
e( 13 - 14) = -23.18845 eV 2 --> G_3+
e( 13 - 14) = -23.18845 eV 2 --> G_4+
e( 15 - 16) = -23.15844 eV 2 --> G_3-
e( 15 - 16) = -23.15844 eV 2 --> G_4-
e( 17 - 18) = -23.12254 eV 2 --> G_3+
e( 17 - 18) = -23.12254 eV 2 --> G_4+
e( 19 - 20) = -23.04160 eV 2 --> G_3-
e( 19 - 20) = -23.04160 eV 2 --> G_4-
e( 21 - 22) = -11.66446 eV 2 --> G_3+
e( 21 - 22) = -11.66446 eV 2 --> G_4+
e( 23 - 24) = -5.60676 eV 2 --> G_3-
e( 23 - 24) = -5.60676 eV 2 --> G_4-
e( 25 - 26) = -2.92680 eV 2 --> G_3+
e( 25 - 26) = -2.92680 eV 2 --> G_4+
e( 27 - 28) = -2.46335 eV 2 --> G_3+
e( 27 - 28) = -2.46335 eV 2 --> G_4+
e( 29 - 30) = -2.18534 eV 2 --> G_3-
e( 29 - 30) = -2.18534 eV 2 --> G_4-
e( 31 - 32) = -0.42567 eV 2 --> G_3+
e( 31 - 32) = -0.42567 eV 2 --> G_4+
e( 33 - 34) = 0.65591 eV 2 --> G_3-
e( 33 - 34) = 0.65591 eV 2 --> G_4-
e( 35 - 36) = 0.94427 eV 2 --> G_3-
e( 35 - 36) = 0.94427 eV 2 --> G_4-
**************************************************************************
Thanks for your help.
Best
On Fri, Sep 11, 2015 at 2:30 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:
> 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
> > > > > _______________________________________________
> > > > > 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
> > > >
> > >
> > >
> > >
> > > _______________________________________________
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> > > 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
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