Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:31: 8 --------------------------- All-electron run ---------------------------- Ar atomic number is 18.00 dft =SLA PZ lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1161 r(mesh) = 100.44680 xmin = -7.00 dx = 0.01250 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -227.6025 -113.8013 -3096.6902 2 0 2S 1( 2.00) -21.5890 -10.7945 -293.7328 2 1 2P 1( 6.00) -16.8876 -8.4438 -229.7678 3 0 3S 1( 2.00) -1.7665 -0.8833 -24.0345 3 1 3P 1( 6.00) -0.7646 -0.3823 -10.4028 eps = 3.3E-15 iter = 13 Etot = -1051.875594 Ry, -525.937797 Ha, -14311.495653 eV Ekin = 1049.932242 Ry, 524.966121 Ha, 14285.055008 eV Encl = -2506.229374 Ry, -1253.114687 Ha, -34098.985656 eV Eh = 462.887205 Ry, 231.443602 Ha, 6297.900870 eV Exc = -58.465667 Ry, -29.232834 Ha, -795.465875 eV Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0864 = 0.0100 r(max) = 0.0570 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(2S/2S) = 1.000000 = 0.4179 = 0.2073 r(max) = 0.3403 s(2S/3S) = 0.000000 s(2P/2P) = 1.000000 = 0.3782 = 0.1778 r(max) = 0.2821 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 1.4144 = 2.3339 r(max) = 1.1731 s(3P/3P) = 1.000000 = 1.6662 = 3.3564 r(max) = 1.2803 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.40704 -------------------- Compute C6 from polarizability with TFvW approx.---------- Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 1.52388 (in angstrom^3) ---> 10.28363 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 62.182956 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 1.110528383311365E-006 1 1 0 1 2.00000-227.60254 0 2 2 0 1 2.00000 -21.58896 0 3 2 1 1 6.00000 -16.88763 0 4 3 0 1 2.00000 -1.76650 0 5 3 1 1 6.00000 -0.76459 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 1.76848 (in angstrom^3) ---> 11.93429 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 69.837611 -------------------- End of C6 calculation --------------------