<div dir="ltr"><span style="font-size:12.800000190734863px">Dear Wien2k team,</span><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">I have implemented a routine which computes the norm of Wien2k-wavefunctions, but I'm not able to make sense of the band indexing from Wien2k. </div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">Having run a simulation on GaAs without spin-orbit coupling  on a 72 k-points mesh in the irreducible BZ,  I use my routine to find the wavefunction distribution between the atomic spheres and the interstitifal region for a couple of bands.<b> Note that my routine is run for k=(0,0,0).</b></div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">According to the scf-file bands bands 10-14 are occupied, while bands 15-20 are not. At the origin, I expected bands 12-14 to be identical in terms of the weight between the atomic spheres and the interstitial region. Looking at the results, it is bands 13-15 that have identical distribution between the wavefunction. </div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">Any idea what is going on here?</div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">Both the scf-file and the results of my routines follow:</div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%</div><div style="font-size:12.800000190734863px"><div>         :KPT   :      NUMBER OF K-POINTS:    72</div><div>       Insulator, EF-inconsistency corrected</div><div>:GAP  :    0.0214 Ry =     0.291 eV   (provided you have a proper k-me</div><div>         </div><div>         Bandranges (emin - emax) and occupancy:</div><div>:BAN00004:   4   -2.282987   -2.282373  2.00000000</div><div>:BAN00005:   5   -2.282902   -2.282373  2.00000000</div><div>:BAN00006:   6   -0.792383   -0.783480  2.00000000</div><div>:BAN00007:   7   -0.783879   -0.780048  2.00000000</div><div>:BAN00008:   8   -0.783879   -0.779910  2.00000000</div><div>:BAN00009:   9   -0.779980   -0.776925  2.00000000</div><div>:BAN00010:  10   -0.778003   -0.776557  2.00000000</div><div>:BAN00011:  11   -0.633800   -0.448213  2.00000000</div><div>:BAN00012:  12   -0.196917    0.307491  2.00000000</div><div>:BAN00013:  13    0.016484    0.307491  2.00000000</div><div>:BAN00014:  14    0.079253    0.307491  2.00000000</div><div>:BAN00015:  15    0.328892    0.584443  0.00000000</div><div>:BAN00016:  16    0.430534    0.724988  0.00000000</div><div>:BAN00017:  17    0.578465    1.028535  0.00000000</div><div>:BAN00018:  18    0.578465    1.028535  0.00000000</div><div>:BAN00019:  19    0.842974    1.090273  0.00000000</div></div><div style="font-size:12.800000190734863px">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%<br></div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">J_1 denotes the complex contribution from the atomic spheres.</div><div style="font-size:12.800000190734863px">J_2 denotes the complex contribution from the interstitial region.</div><div style="font-size:12.800000190734863px">The norm is given by  ABS( J_1+J_2 ).</div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px">nInit denotes the band at which the norm is computed, and the norm is computed at k=(0,0,0).</div><div style="font-size:12.800000190734863px"><br></div><div style="font-size:12.800000190734863px"><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          10</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.97681  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.02284  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.99966  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          11</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.97681   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.02284  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.99965   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          12</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.55918  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.44016   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.99934  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          13</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.62745   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.36166   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.98911   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          14</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.62745   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.36166  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.98911   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          15</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.62745   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.36166  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.98911   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          16</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.40603  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.57574  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.98177  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          17</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.40603  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.57574   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.98177  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          18</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.40603   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.57574  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   0.98177   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> nInit,          19</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1=   0.39499  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_2=   0.60502   0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures">J_1+J_2=   1.00001  -0.00000</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p><p style="margin:0px;font-size:11px;line-height:normal;font-family:Menlo;color:rgb(197,200,198);background-color:rgb(22,23,25)"><span style="font-variant-ligatures:no-common-ligatures"> -----------------------------<wbr>--</span></p></div></div>