Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:28:55 --------------------------- All-electron run ---------------------------- Ar atomic number is 18.00 dft =SLA NOC 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) -227.4317 -113.7159 -3094.3661 2 0 2S 1( 2.00) -21.4598 -10.7299 -291.9750 2 1 2P 1( 6.00) -16.7563 -8.3782 -227.9816 3 0 3S 1( 2.00) -1.6657 -0.8328 -22.6629 3 1 3P 1( 6.00) -0.6676 -0.3338 -9.0831 eps = 9.5E-15 iter = 11 Etot = -1049.034850 Ry, -524.517425 Ha, -14272.845369 eV Ekin = 1049.034852 Ry, 524.517426 Ha, 14272.845392 eV Encl = -2504.413379 Ry, -1252.206689 Ha, -34074.277780 eV Eh = 461.893436 Ry, 230.946718 Ha, 6284.379958 eV Exc = -55.549760 Ry, -27.774880 Ha, -755.792939 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 = 0.4181 = 0.2074 r(max) = 0.3403 s(2S/3S) = 0.000000 s(2P/2P) = 1.000000 = 0.3784 = 0.1780 r(max) = 0.2821 s(2P/3P) = 0.000000 s(3S/3S) = 1.000000 = 1.4178 = 2.3473 r(max) = 1.1731 s(3P/3P) = 1.000000 = 1.6817 = 3.4337 r(max) = 1.2964 ------------------------ 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: 1.61972 (in angstrom^3) ---> 10.93041 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 66.809131 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 2.975417289616452E-006 1 1 0 1 2.00000-227.43173 0 2 2 0 1 2.00000 -21.45977 0 3 2 1 1 6.00000 -16.75634 0 4 3 0 1 2.00000 -1.66569 0 5 3 1 1 6.00000 -0.66760 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 1.87920 (in angstrom^3) ---> 12.68147 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 75.263833 -------------------- End of C6 calculation --------------------