Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:35:29 --------------------------- All-electron run ---------------------------- Kr atomic number is 36.00 dft =SLA NOC lsd =0 sic =0 latt =0 beta=0.50 tr2=1.0E-14 mesh =1217 r(mesh) = 101.13751 xmin = -7.00 dx = 0.01250 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -1019.7781 -509.8890 -13874.7867 2 0 2S 1( 2.00) -132.4274 -66.2137 -1801.7659 2 1 2P 1( 6.00) -119.8866 -59.9433 -1631.1397 3 0 3S 1( 2.00) -18.5051 -9.2525 -251.7744 3 1 3P 1( 6.00) -14.0484 -7.0242 -191.1382 4 0 4S 1( 2.00) -1.5431 -0.7716 -20.9956 4 1 4P 1( 6.00) -0.5997 -0.2999 -8.1600 3 2 3D 1(10.00) -6.0251 -3.0126 -81.9763 eps = 4.4E-15 iter = 15 Etot = -5493.732203 Ry, -2746.866102 Ha, -74746.029845 eV Ekin = 5493.732204 Ry, 2746.866102 Ha, 74746.029846 eV Encl = -13151.257473 Ry, -6575.628737 Ha, -178931.962313 eV Eh = 2340.751143 Ry, 1170.375572 Ha, 31847.539768 eV Exc = -176.958077 Ry, -88.479039 Ha, -2407.637146 eV Evxt = 0.000000 Ry, 0.000000 Ha, 0.000000 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0425 = 0.0024 r(max) = 0.0281 s(1S/2S) = 0.000000 s(1S/3S) = 0.000000 s(1S/4S) = 0.000000 s(2S/2S) = 1.000000 = 0.1881 = 0.0416 r(max) = 0.1579 s(2S/3S) = 0.000000 s(2S/4S) = 0.000000 s(2P/2P) = 1.000000 = 0.1620 = 0.0321 r(max) = 0.1245 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(3S/3S) = 1.000000 = 0.5429 = 0.3387 r(max) = 0.4802 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.5464 = 0.3493 r(max) = 0.4684 s(3P/4P) = 0.000000 s(4S/4S) = 1.000000 = 1.6033 = 2.9541 r(max) = 1.3552 s(4P/4P) = 1.000000 = 1.9700 = 4.5922 r(max) = 1.5550 s(3D/3D) = 1.000000 = 0.5548 = 0.3792 r(max) = 0.4082 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.39349 -------------------- Compute C6 from polarizability with TFvW approx.---------- Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 2.42237 (in angstrom^3) ---> 16.34695 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 133.059174 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 5.220473056290540E-008 1 1 0 1 2.00000********** 0 2 2 0 1 2.00000-132.42736 0 3 2 1 1 6.00000-119.88657 0 4 3 0 1 2.00000 -18.50508 0 5 3 1 1 6.00000 -14.04840 0 6 4 0 1 2.00000 -1.54315 0 7 4 1 1 6.00000 -0.59975 0 8 3 2 1 10.00000 -6.02515 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 2.82773 (in angstrom^3) ---> 19.08246 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 149.811630 -------------------- End of C6 calculation --------------------