Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:24:47 --------------------------- All-electron run ---------------------------- Ne atomic number is 10.00 dft =SLA NOC 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) -60.4695 -30.2347 -822.7290 2 0 2S 1( 2.00) -2.5321 -1.2660 -34.4510 2 1 2P 1( 6.00) -0.8861 -0.4431 -12.0562 eps = 3.6E-15 iter = 13 Etot = -254.981482 Ry, -127.490741 Ha, -3469.199579 eV Ekin = 254.981482 Ry, 127.490741 Ha, 3469.199576 eV Encl = -619.041851 Ry, -309.520925 Ha, -8422.492930 eV Eh = 130.953067 Ry, 65.476533 Ha, 1781.707129 eV Exc = -21.874179 Ry, -10.937090 Ha, -297.613354 eV Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.1590 = 0.0341 r(max) = 0.1038 s(1S/2S) = 0.000000 s(2S/2S) = 1.000000 = 0.9059 = 1.0046 r(max) = 0.6855 s(2P/2P) = 1.000000 = 0.9898 = 1.3264 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: 0.44332 (in angstrom^3) ---> 2.99169 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 7.727553 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 7.803076953025910E-008 1 1 0 1 2.00000 -60.46947 0 2 2 0 1 2.00000 -2.53210 0 3 2 1 1 6.00000 -0.88611 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 0.48143 (in angstrom^3) ---> 3.24887 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 7.941525 -------------------- End of C6 calculation --------------------