<div dir="ltr">Dear Wien2k community,<div><br></div><div><div style="font-size:12.800000190734863px">I am trying to compute the overlap between different eigenfunctions calculated from a GaAs-run. In doing so, I've run into an issue regarding the wavefunction from region II, which is outputted in case.output1 through the program lapw1 (using WFPNT). </div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">The specific issue I have is that for a given k-vector and energy band, I am reading the same reciprocal lattice vector more than once, each time with different values of the coefficients.  </div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px"> I've copied a part from my GaAs.output1-file; an example of the above is found for k=(0,0,0), bands 1-9, for reciprocal lattice vector (-1, -1, -1) and (1, -1, -1) (highlighted). </div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div style="font-size:12.800000190734863px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div style="font-size:12.800000190734863px"><div>     </div><div>K=   0.00000   0.00000   0.00000            1</div><div>      MATRIX SIZE   166  WEIGHT= 1.00  PGR:    </div><div>     EIGENVALUES ARE:</div><div>     -2.2441103   -2.2441103   -2.2441103   -2.2430406   -2.2430406</div><div>     -0.7539068   -0.7539068   -0.7539068   -0.7474829   -0.7474829</div><div>     -0.6043444    0.3329249    0.3329249    0.3329249    0.3707415</div><div>      0.6043473    0.6043473    0.6043473    0.8929301    1.0780723</div><div>      1.0780723    1.1818337    1.1818337    1.1818337    1.4052914</div><div><br></div><div>            0 EIGENVALUES BELOW THE ENERGY   -9.00000</div><div>       ********************************************************</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>   RECIPROCAL LATTICE VECTORS</div><div><br></div><div>                    1.ENERGY   2.ENERGY   3.ENERGY   4.ENERGY   5.ENERGY   6.ENERGY   7.ENERGY   8.ENERGY   9.ENERGY </div></div><div style="font-size:12.800000190734863px"><div>   0   0   0</div><div>                   0.000000   0.000000  -0.000000  -0.000000   0.000000  -0.000000   0.000000   0.000000  -0.000000       REALPART</div><div>                   0.000000   0.000000  -0.000000  -0.000000   0.000000  -0.000000  -0.000000  -0.000000   0.000000       IMAGPART  </div></div><div style="font-size:12.800000190734863px">      .</div><div style="font-size:12.800000190734863px">      .<br></div><div style="font-size:12.800000190734863px">      . <br></div><div style="font-size:12.800000190734863px">      <br></div><div style="font-size:12.800000190734863px"><b> -1  -1  -1</b></div><div style="font-size:12.800000190734863px"><b>                   0.000321  -0.000010   0.000029  -0.000000   0.000000   0.013505   0.000959  -0.001484  -0.000000       REALPART</b></div><div style="font-size:12.800000190734863px"><b>                   0.000184   0.000024  -0.000063   0.000000  -0.000000  -0.004805   0.004760   0.000770   0.000000       IMAGPART</b></div><div style="font-size:12.800000190734863px"><b>   1  -1  -1</b></div><div style="font-size:12.800000190734863px"><b>                   0.000136   0.000126   0.000200  -0.000000   0.000000   0.007245  -0.004415   0.008832  -0.000000       REALPART</b></div><div style="font-size:12.800000190734863px"><b>                   0.000064  -0.000120  -0.000223   0.000000  -0.000000  -0.004644   0.003845  -0.006747   0.000000       IMAGPART</b></div><div style="font-size:12.800000190734863px">  -1   1  -1</div><div style="font-size:12.800000190734863px">                   0.000104   0.000107   0.000029  -0.000000   0.000000   0.005069  -0.011615  -0.001513  -0.000000       REALPART</div><div style="font-size:12.800000190734863px">                   0.000091   0.000212  -0.000258   0.000000   0.000000  -0.006230   0.005351   0.001220   0.000000       IMAGPART</div><div style="font-size:12.800000190734863px"><b>  -1  -1  -1</b></div><div style="font-size:12.800000190734863px"><b>                  -0.063399  -0.008318   0.021767  -0.000000   0.000000  -0.031423   0.031130   0.005038  -0.000000       REALPART</b></div><div style="font-size:12.800000190734863px"><b>                   0.110700  -0.003450   0.009852  -0.000000   0.000000  -0.088312  -0.006270   0.009704   0.000000       IMAGPART</b></div><div style="font-size:12.800000190734863px">  <b> 1  -1  -1</b></div><div style="font-size:12.800000190734863px"><b>                   0.022177  -0.041315  -0.076824   0.000000  -0.000000   0.030371  -0.025141   0.044119   0.000000       REALPART</b></div><div style="font-size:12.800000190734863px"><b>                  -0.046973  -0.043376  -0.068828   0.000000   0.000000   0.047376  -0.028869   0.057754  -0.000000       IMAGPART</b></div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px"><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br></div><div><br></div></div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">Since each reciprocal lattice vector according to my GaAs.output1-file has more than one set complex of coefficients, I'm not sure how to interpret this. I've audaciously attempted to study the files 'wfpnt.f' and 'coors.f', but found no indication of mapping back to 1BZ or anything else I can think of which would explain why each reciprocal lattice vector is associated with more than one set of coefficients. <br></div><br style="font-size:12.800000190734863px"><span style="font-size:12.800000190734863px">In particular, I'm wondering if this should happen at all, and if so, which of the coefficients should I use when computing the overlap for a given band and k-vector?</span><br></div></div>