<div dir="ltr"><div><div><div><div>Hi Andrea,<br><br></div>Thank you so much for your help. <br></div>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)<br><br> **************************************************************************<br><br> xk=( 0.00000, 0.00000, 0.00000 )<br><br> double point group C_2h (2/m) <br> there are 8 classes and 4 irreducible representations<br> the character table:<br><br> E -E C2 -C2 i -i s_h -s_h <br> <br>G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00<br>G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00<br>G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00<br>G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00<br><br> imaginary part<br><br> E -E C2 -C2 i -i s_h -s_h <br> <br>G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00<br>G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00<br>G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00<br>G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00<br><br> the symmetry operations in each class and the name of the first element:<br><br> E 1<br> <br> -E -1<br> <br> C2 2<br> <br> -C2 -2<br> <br> i 3<br> <br> -i -3<br> <br> s_h 4<br> <br> -s_h -4<br> <br><br> Band symmetry, C_2h (2/m) double point group:<br><br> e( 1 - 2) = -24.27957 eV 2 --> G_3+ <br> e( 1 - 2) = -24.27957 eV 2 --> G_4+ <br> e( 3 - 4) = -24.27797 eV 2 --> G_3+ <br> e( 3 - 4) = -24.27797 eV 2 --> G_4+ <br> e( 5 - 6) = -24.24436 eV 2 --> G_3- <br> e( 5 - 6) = -24.24436 eV 2 --> G_4- <br> e( 7 - 8) = -24.17457 eV 2 --> G_3- <br> e( 7 - 8) = -24.17457 eV 2 --> G_4- <br> e( 9 - 10) = -23.33303 eV 2 --> G_3+ <br> e( 9 - 10) = -23.33303 eV 2 --> G_4+ <br> e( 11 - 12) = -23.24491 eV 2 --> G_3- <br> e( 11 - 12) = -23.24491 eV 2 --> G_4- <br> e( 13 - 14) = -23.18845 eV 2 --> G_3+ <br> e( 13 - 14) = -23.18845 eV 2 --> G_4+ <br> e( 15 - 16) = -23.15844 eV 2 --> G_3- <br> e( 15 - 16) = -23.15844 eV 2 --> G_4- <br> e( 17 - 18) = -23.12254 eV 2 --> G_3+ <br> e( 17 - 18) = -23.12254 eV 2 --> G_4+ <br> e( 19 - 20) = -23.04160 eV 2 --> G_3- <br> e( 19 - 20) = -23.04160 eV 2 --> G_4- <br> e( 21 - 22) = -11.66446 eV 2 --> G_3+ <br> e( 21 - 22) = -11.66446 eV 2 --> G_4+ <br> e( 23 - 24) = -5.60676 eV 2 --> G_3- <br> e( 23 - 24) = -5.60676 eV 2 --> G_4- <br> e( 25 - 26) = -2.92680 eV 2 --> G_3+ <br> e( 25 - 26) = -2.92680 eV 2 --> G_4+ <br> e( 27 - 28) = -2.46335 eV 2 --> G_3+ <br> e( 27 - 28) = -2.46335 eV 2 --> G_4+ <br> e( 29 - 30) = -2.18534 eV 2 --> G_3- <br> e( 29 - 30) = -2.18534 eV 2 --> G_4- <br> e( 31 - 32) = -0.42567 eV 2 --> G_3+ <br> e( 31 - 32) = -0.42567 eV 2 --> G_4+ <br> e( 33 - 34) = 0.65591 eV 2 --> G_3- <br> e( 33 - 34) = 0.65591 eV 2 --> G_4- <br> e( 35 - 36) = 0.94427 eV 2 --> G_3- <br> e( 35 - 36) = 0.94427 eV 2 --> G_4- <br><br> **************************************************************************<br><br></div>Thanks for your help.<br><br></div>Best<br><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Sep 11, 2015 at 2:30 PM, Andrea Dal Corso <span dir="ltr"><<a href="mailto:dalcorso@sissa.it" target="_blank">dalcorso@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">On Fri, 2015-09-11 at 11:47 +0200, Andrea Dal Corso wrote:<br>
> The group should have inversion to check the parity with respect<br>
> inversion symmetry. You can have all the information that are in the<br>
> character tables when you know how a wavefunction<br>
<br>
</span>Sorry, I meant ... when you know according to which representation a<br>
wavefunction transform ..,<br>
<div class="HOEnZb"><div class="h5"><br>
> but which information is of interest to you depends<br>
> on your problem, it cannot be found in a QE manual.<br>
><br>
> Andrea<br>
><br>
> On Fri, 2015-09-11 at 13:59 +0430, Mohsen Modaresi wrote:<br>
> > Hi Andrea,<br>
> ><br>
> > Thanks for your answer.<br>
> ><br>
> > In the bands out put,<br>
> ><br>
> > **************************************************************************<br>
> ><br>
> > xk=( 0.00000, 0.00000, 0.00000 )<br>
> ><br>
> > double point group C_s (m)<br>
> > there are 4 classes and 2 irreducible representations<br>
> > the character table:<br>
> ><br>
> > E -E s -s<br>
> ><br>
> > G_3 1.00 -1.00 0.00 0.00<br>
> > G_4 1.00 -1.00 0.00 0.00<br>
> ><br>
> > imaginary part<br>
> ><br>
> > E -E s -s<br>
> ><br>
> > G_3 0.00 0.00 1.00 -1.00<br>
> > G_4 0.00 0.00 -1.00 1.00<br>
> ><br>
> > the symmetry operations in each class and the name of the first<br>
> > element:<br>
> ><br>
> > E 1<br>
> ><br>
> > -E -1<br>
> ><br>
> > s 2<br>
> ><br>
> > -s -2<br>
> ><br>
> ><br>
> > Band symmetry, C_s (m) double point group:<br>
> ><br>
> > e( 1 - 2) = -27.61275 eV 2 --> G_3<br>
> > e( 1 - 2) = -27.61275 eV 2 --> G_4<br>
> > e( 3 - 4) = -27.58856 eV 2 --> G_3<br>
> > e( 3 - 4) = -27.58856 eV 2 --> G_4<br>
> > e( 5 - 6) = -26.57390 eV 2 --> G_3<br>
> > e( 5 - 6) = -26.57390 eV 2 --> G_4<br>
> > e( 7 - 8) = -26.48621 eV 2 --> G_3<br>
> > e( 7 - 8) = -26.48621 eV 2 --> G_4<br>
> > e( 9 - 10) = -26.25165 eV 2 --> G_3<br>
> > e( 9 - 10) = -26.25165 eV 2 --> G_4<br>
> > e( 11 - 12) = -26.23208 eV 2 --> G_3<br>
> > e( 11 - 12) = -26.23208 eV 2 --> G_4<br>
> > e( 13 - 14) = -25.55156 eV 2 --> G_3<br>
> > e( 13 - 14) = -25.55156 eV 2 --> G_4<br>
> > e( 15 - 16) = -25.46597 eV 2 --> G_3<br>
> > e( 15 - 16) = -25.46597 eV 2 --> G_4<br>
> > e( 17 - 18) = -25.45110 eV 2 --> G_3<br>
> > e( 17 - 18) = -25.45110 eV 2 --> G_4<br>
> > e( 19 - 20) = -25.42772 eV 2 --> G_3<br>
> > e( 19 - 20) = -25.42772 eV 2 --> G_4<br>
> > e( 21 - 22) = -25.11231 eV 2 --> G_3<br>
> > e( 21 - 22) = -25.11231 eV 2 --> G_4<br>
> > e( 23 - 24) = -25.02944 eV 2 --> G_3<br>
> > e( 23 - 24) = -25.02944 eV 2 --> G_4<br>
> > e( 25 - 26) = -13.43448 eV 2 --> G_3<br>
> > e( 25 - 26) = -13.43448 eV 2 --> G_4<br>
> > e( 27 - 28) = -10.07434 eV 2 --> G_3<br>
> > e( 27 - 28) = -10.07434 eV 2 --> G_4<br>
> > e( 29 - 30) = -8.47022 eV 2 --> G_3<br>
> > e( 29 - 30) = -8.47022 eV 2 --> G_4<br>
> > e( 31 - 32) = -8.15897 eV 2 --> G_3<br>
> > e( 31 - 32) = -8.15897 eV 2 --> G_4<br>
> > e( 33 - 34) = -8.08388 eV 2 --> G_3<br>
> > e( 33 - 34) = -8.08388 eV 2 --> G_4<br>
> > e( 35 - 36) = -7.98657 eV 2 --> G_3<br>
> > e( 35 - 36) = -7.98657 eV 2 --> G_4<br>
> > e( 37 - 38) = -7.93692 eV 2 --> G_3<br>
> > e( 37 - 38) = -7.93692 eV 2 --> G_4<br>
> > e( 39 - 40) = -5.34727 eV 2 --> G_3<br>
> > e( 39 - 40) = -5.34727 eV 2 --> G_4<br>
> > e( 41 - 42) = -4.91485 eV 2 --> G_3<br>
> > e( 41 - 42) = -4.91485 eV 2 --> G_4<br>
> > e( 43 - 44) = -4.52985 eV 2 --> G_3<br>
> > e( 43 - 44) = -4.52985 eV 2 --> G_4<br>
> > e( 45 - 46) = -3.10125 eV 2 --> G_3<br>
> > e( 45 - 46) = -3.10125 eV 2 --> G_4<br>
> > e( 47 - 48) = -1.48519 eV 2 --> G_3<br>
> > e( 47 - 48) = -1.48519 eV 2 --> G_4<br>
> > e( 49 - 50) = -1.22583 eV 2 --> G_3<br>
> > e( 49 - 50) = -1.22583 eV 2 --> G_4<br>
> ><br>
> > **************************************************************************<br>
> ><br>
> > Still the Parity is missing?<br>
> > I saw some articles that report the parity interpretation with QE (Although<br>
> > most of works are with VASP).<br>
> > Thanks for your help.<br>
> ><br>
> > Best,<br>
> ><br>
> > On Fri, Sep 11, 2015 at 1:38 PM, Andrea Dal Corso <<a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a>> wrote:<br>
> ><br>
> > > The numbers indicate, for each band, the number of the representation of<br>
> > > the small group of K. The character table for the point group is written<br>
> > > in the output of the bands.x program and the number corresponds to the<br>
> > > number of the representation in the character table.<br>
> > ><br>
> > > HTH,<br>
> > ><br>
> > > Andrea<br>
> > ><br>
> > > On Fri, 2015-09-11 at 13:23 +0430, Mohsen Modaresi wrote:<br>
> > > > Dear users,<br>
> > > ><br>
> > > > I need parity wave of each bands of band structure (in some specific K<br>
> > > > points known as TRIM points) [PRB 76, 045302] to determine the<br>
> > > > topological-->trivial phase transition.<br>
> > > > In 2013 some body ask about the parity and Prof. Giannozzi suggest to use<br>
> > > > bands.x. I did and get a .rap file. But I can not find any document to<br>
> > > > understand the out file.<br>
> > > > Here for example, I bring data file for one K point (Gama point).<br>
> > > > %%%<br>
> > > > 0.000000 0.000000 0.000000 T<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > 1 2 1 2 1 2 1 2<br>
> > > > 1 2<br>
> > > > %%%<br>
> > > ><br>
> > > > any suggestion is appreciated.<br>
> > > > Best,<br>
> > > ><br>
> > > > Mohsen Modarresi,<br>
> > > > Department of Physics, Ferdowsi University of Mashhad, Iran.<br>
> > > > Phone +98-913-345-2131<br>
> > > > _______________________________________________<br>
> > > > Pw_forum mailing list<br>
> > > > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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> > ><br>
> > > --<br>
> > > Andrea Dal Corso Tel. 0039-040-3787428<br>
> > > SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
> > > I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
> > ><br>
> > ><br>
> > > _______________________________________________<br>
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> > ><br>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
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><br>
<br>
--<br>
Andrea Dal Corso Tel. 0039-040-3787428<br>
SISSA, Via Bonomea 265 Fax. 0039-040-3787249<br>
I-34136 Trieste (Italy) e-mail: <a href="mailto:dalcorso@sissa.it">dalcorso@sissa.it</a><br>
<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br><div class="gmail_signature"><div>Mohsen Modarresi </div>
<div><br></div></div>
</div></div>