Feff 6L.02 Cu hcp Calculating potentials and phases... free atom potential and density for atom type 0 free atom potential and density for atom type 1 free atom potential and density for atom type 2 free atom potential and density for atom type 3 overlapped potential and density for unique potential 0 overlapped potential and density for unique potential 1 overlapped potential and density for unique potential 2 overlapped potential and density for unique potential 3 muffin tin radii and interstitial parameters phase shifts for unique potential 0 Hard tests failed in fovrg. Muffin-tin radius may be too large; coordination number too small. phase shifts for unique potential 1 Hard tests failed in fovrg. Muffin-tin radius may be too large; coordination number too small. phase shifts for unique potential 2 Hard tests failed in fovrg. Muffin-tin radius may be too large; coordination number too small. phase shifts for unique potential 3 Hard tests failed in fovrg. Muffin-tin radius may be too large; coordination number too small. Preparing plane wave scattering amplitudes... nncrit in prcrit 9 Searching for paths... Rmax 7.5019 keep and heap limits 0.0000000 0.0000000 Preparing neighbor table nfound nheap nheapx nsc r 1000 1176 1176 4 5.5880 2000 2176 2176 4 6.0576 3000 2576 2587 4 6.3699 4000 2941 3058 4 6.4625 5000 3267 3267 4 6.5122 6000 3270 3558 5 6.5847 7000 3528 3558 5 6.7080 8000 3919 3986 5 6.7092 9000 3656 4047 5 6.7092 10000 3588 4047 5 6.8302 11000 3801 4047 5 6.8337 12000 3966 4047 5 6.9547 13000 4298 4300 5 7.0474 14000 4456 4456 5 7.0697 15000 4537 4604 5 7.1695 16000 4372 4604 5 7.1695 17000 4101 4604 5 7.1696 18000 3907 4604 5 7.1696 19000 3572 4604 5 7.1696 20000 3542 4604 5 7.2727 21000 3513 4604 5 7.2941 22000 3161 4604 5 7.2941 23000 2893 4604 5 7.2941 24000 2624 4604 5 7.2941 25000 2295 4604 5 7.2941 26000 2040 4604 5 7.2978 27000 2047 4604 5 7.3704 28000 1974 4604 5 7.3972 29000 1717 4604 5 7.4151 30000 1282 4604 5 7.4200 31000 895 4604 5 7.4200 32000 498 4604 5 7.4829 33000 199 4604 5 7.4899 Paths found 33460 (nheapx, nbx 4604 5) Eliminating path degeneracies... Plane wave chi amplitude filter 2.50% Pathsd WARNING: two non-degenerate paths hashed to the same hash key!! 0.800495E+08 0.800495E+08 npat0, npat = 2 2 iat, ipot0, ipot, ipat0, ipat 1 1 1 30 26 2 2 1 6 1 ileg, rx0,ry0,rz0, rx1,ry1,rz1 1 0.000000 0.000000 1 0.000000 0.000000 1 4.663796 4.663744 2 2.524499 2.524511 2 0.000000 0.000000 2 0.658428 0.658384 Fatal Error: at PATHSD: hash error