<div dir="ltr"><div><div><div><div><div>Hi Andrea,<br><br></div><div>Thanks for your answer. <br><br></div>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 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></div>Still the Parity is missing? <br></div>I saw some articles that report the parity interpretation with QE (Although most of works are with VASP).<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 1:38 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">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>
<div><div class="h5"><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>
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<span class="HOEnZb"><font color="#888888"><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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</font></span></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div>Mohsen Modarresi, </div>
<div>Department of Physics, Ferdowsi University of Mashhad, Iran.<br>Phone +98-9133452131</div></div>
</div></div>