Dear Wien2k community, 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).
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. 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). %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 166 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.2441103 -2.2441103 -2.2441103 -2.2430406 -2.2430406 -0.7539068 -0.7539068 -0.7539068 -0.7474829 -0.7474829 -0.6043444 0.3329249 0.3329249 0.3329249 0.3707415 0.6043473 0.6043473 0.6043473 0.8929301 1.0780723 1.0780723 1.1818337 1.1818337 1.1818337 1.4052914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** RECIPROCAL LATTICE VECTORS 1.ENERGY 2.ENERGY 3.ENERGY 4.ENERGY 5.ENERGY 6.ENERGY 7.ENERGY 8.ENERGY 9.ENERGY 0 0 0 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 REALPART 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 IMAGPART . . . * -1 -1 -1* * 0.000321 -0.000010 0.000029 -0.000000 0.000000 0.013505 0.000959 -0.001484 -0.000000 REALPART* * 0.000184 0.000024 -0.000063 0.000000 -0.000000 -0.004805 0.004760 0.000770 0.000000 IMAGPART* * 1 -1 -1* * 0.000136 0.000126 0.000200 -0.000000 0.000000 0.007245 -0.004415 0.008832 -0.000000 REALPART* * 0.000064 -0.000120 -0.000223 0.000000 -0.000000 -0.004644 0.003845 -0.006747 0.000000 IMAGPART* -1 1 -1 0.000104 0.000107 0.000029 -0.000000 0.000000 0.005069 -0.011615 -0.001513 -0.000000 REALPART 0.000091 0.000212 -0.000258 0.000000 0.000000 -0.006230 0.005351 0.001220 0.000000 IMAGPART * -1 -1 -1* * -0.063399 -0.008318 0.021767 -0.000000 0.000000 -0.031423 0.031130 0.005038 -0.000000 REALPART* * 0.110700 -0.003450 0.009852 -0.000000 0.000000 -0.088312 -0.006270 0.009704 0.000000 IMAGPART* * 1 -1 -1* * 0.022177 -0.041315 -0.076824 0.000000 -0.000000 0.030371 -0.025141 0.044119 0.000000 REALPART* * -0.046973 -0.043376 -0.068828 0.000000 0.000000 0.047376 -0.028869 0.057754 -0.000000 IMAGPART* %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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. 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?
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