far_kkt_check (RQ-AUD): K* = 0.8 d1.297811 + 0.094953 d-1.100770 + 0.105047 d0.850000
E|Z_K*| = 0.8266648118 (exact enumeration, 997 atoms, mass 1.00000000000000022); C5 - E = 0.028436
E sign Z = -0.127217
max D off the band = 0.291502 at x = -1.100770;  D(x2) = 0.291502, D(x3) = 0.291502
max D on the band  = 0.402291 at x = +1.297811;  D(x1) = 0.402291
RQ-C C18: off-band max 0.291502 at both off-band atoms; band max 0.402291 at the band atom
largest off-band D: 0.291502 at -1.1008, 0.291502 at -1.1008, 0.291502 at -1.1009, 0.291502 at -1.1007, 0.291502 at -1.1010
