Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:27:32 --------------------------- All-electron run ---------------------------- Ne atomic number is 10.00 dft =SLA GL 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) -60.6406 -30.3203 -825.0578 2 0 2S 1( 2.00) -2.6714 -1.3357 -36.3468 2 1 2P 1( 6.00) -1.0210 -0.5105 -13.8913 eps = 5.8E-15 iter = 13 Etot = -256.806898 Ry, -128.403449 Ha, -3494.035626 eV Ekin = 255.587403 Ry, 127.793702 Ha, 3477.443557 eV Encl = -620.193911 Ry, -310.096955 Ha, -8438.167503 eV Eh = 131.575679 Ry, 65.787839 Ha, 1790.178200 eV Exc = -23.776069 Ry, -11.888035 Ha, -323.489880 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 = 0.9037 = 0.9984 r(max) = 0.6855 s(2P/2P) = 1.000000 = 0.9793 = 1.2896 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: 0.41005 (in angstrom^3) ---> 2.76714 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 7.055224 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 9.199828016310661E-007 1 1 0 1 2.00000 -60.64063 0 2 2 0 1 2.00000 -2.67144 0 3 2 1 1 6.00000 -1.02099 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 0.44246 (in angstrom^3) ---> 2.98590 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 7.195885 -------------------- End of C6 calculation --------------------