Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:26:10 --------------------------- All-electron run ---------------------------- Ne atomic number is 10.00 dft =SLA PZ lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1113 r(mesh) = 99.22747 xmin = -7.00 dx = 0.01250 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -60.6129 -30.3065 -824.6805 2 0 2S 1( 2.00) -2.6449 -1.3225 -35.9861 2 1 2P 1( 6.00) -0.9955 -0.4978 -13.5450 eps = 2.6E-15 iter = 13 Etot = -256.454565 Ry, -128.227283 Ha, -3489.241901 eV Ekin = 255.470836 Ry, 127.735418 Ha, 3475.857579 eV Encl = -619.958630 Ry, -309.979315 Ha, -8434.966348 eV Eh = 131.440159 Ry, 65.720080 Ha, 1788.334360 eV Exc = -23.406930 Ry, -11.703465 Ha, -318.467492 eV Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1589 = 0.0341 r(max) = 0.1038 s(1S/2S) = 0.000000 s(2S/2S) = 1.000000 = 0.9042 = 0.9998 r(max) = 0.6855 s(2P/2P) = 1.000000 = 0.9817 = 1.2979 r(max) = 0.6203 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.40773 -------------------- Compute C6 from polarizability with TFvW approx.---------- Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 0.41731 (in angstrom^3) ---> 2.81618 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 7.202223 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 1.026312264314663E-006 1 1 0 1 2.00000 -60.61290 0 2 2 0 1 2.00000 -2.64493 0 3 2 1 1 6.00000 -0.99554 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 0.45098 (in angstrom^3) ---> 3.04335 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 7.358470 -------------------- End of C6 calculation --------------------