[QE-users] '+', '-' signs in the bands.x output file.

[Sujith N.S.]

Dear QE Users,

Could anyone suggest some help regarding the following:

For my 2D structure calculations, I am trying to check the parity of
wavefunctions at a TRIM point. I am looking at the '+', '-' signs in the
output of bands.x calculation.
I suppose those are the parity eigen values. Please correct me if I am
wrong.

However if I am right, then those values somehow do not agree with the
parities indicated by the mod of wavefunctions about a point of inversion
symmetry of the crystal structure.
Below I append the relevant part of the band.x output file.

     e(  1 -  2) =    -12.81294  eV     2   -->   2 G_2-
     e(  3 -  4) =    -12.71834  eV     2   -->   2 G_2+
     e(  5 -  6) =     -9.39342  eV     2   -->   2 G_2-
     e(  7 -  8) =     -8.00156  eV     2   -->   2 G_2+
     e(  9 - 10) =     -4.23082  eV     2   -->   2 G_2+
     e( 11 - 12) =     -3.76341  eV     2   -->   2 G_2-
     e( 13 - 14) =     -3.05987  eV     2   -->   2 G_2-
     e( 15 - 16) =     -2.76586  eV     2   -->   2 G_2+
     e( 17 - 18) =     -2.74080  eV     2   -->   2 G_2-
     e( 19 - 20) =     -1.65437  eV     2   -->   2 G_2+
     e( 21 - 22) =     -0.99748  eV     2   -->   2 G_2-
     e( 23 - 24) =      0.29806  eV     2   -->   2 G_2+
     e( 25 - 26) =      2.11704  eV     2   -->   2 G_2+
     e( 27 - 28) =      2.37671  eV     2   -->   2 G_2-
     e( 29 - 30) =      4.88315  eV     2   -->   2 G_2-

Looking forwared for some hints on this,
Sincerely,
-- 
"There are two mistakes one can make along the road to truth...not going
all the way, and not starting."

*Sujith N.S.*

Research Scholar
School of Physical Sciences
*N*ational *I*nstitute of *S*cience *E*ducation and *R*esearch
Bhubaneswar, P. O. Jatani; Pin: 752050; Khurda Dist.; Odisha; India

Ph : +91 9494248681/ 9495591138
     +91 8296881487
Email ID : sujith.s at niser.ac.in
ᐧ
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