Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:43: 2 --------------------------- All-electron run ---------------------------- Kr atomic number is 36.00 dft =SLA GL 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) -1019.9989 -509.9994 -13877.7911 2 0 2S 1( 2.00) -132.6006 -66.3003 -1804.1233 2 1 2P 1( 6.00) -120.0637 -60.0319 -1633.5504 3 0 3S 1( 2.00) -18.6571 -9.3285 -253.8426 3 1 3P 1( 6.00) -14.1999 -7.0999 -193.1993 4 0 4S 1( 2.00) -1.6629 -0.8314 -22.6249 4 1 4P 1( 6.00) -0.7131 -0.3565 -9.7020 3 2 3D 1(10.00) -6.1745 -3.0873 -84.0090 eps = 3.1E-15 iter = 14 Etot = -5501.746258 Ry, -2750.873129 Ha, -74855.066611 eV Ekin = 5495.982037 Ry, 2747.991018 Ha, 74776.640382 eV Encl = -13156.698200 Ry, -6578.349100 Ha, -179005.987166 eV Eh = 2344.085180 Ry, 1172.042590 Ha, 31892.901638 eV Exc = -185.115275 Ry, -92.557637 Ha, -2518.621465 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 = 0.0320 r(max) = 0.1245 s(2P/3P) = 0.000000 s(2P/4P) = 0.000000 s(3S/3S) = 1.000000 = 0.5427 = 0.3384 r(max) = 0.4802 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.5461 = 0.3490 r(max) = 0.4684 s(3P/4P) = 0.000000 s(4S/4S) = 1.000000 = 1.5980 = 2.9313 r(max) = 1.3552 s(4P/4P) = 1.000000 = 1.9447 = 4.4514 r(max) = 1.5550 s(3D/3D) = 1.000000 = 0.5542 = 0.3783 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: 2.23073 (in angstrom^3) ---> 15.05372 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 120.976395 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 3.953251257786536E-007 1 1 0 1 2.00000********** 0 2 2 0 1 2.00000-132.60063 0 3 2 1 1 6.00000-120.06375 0 4 3 0 1 2.00000 -18.65709 0 5 3 1 1 6.00000 -14.19988 0 6 4 0 1 2.00000 -1.66290 0 7 4 1 1 6.00000 -0.71309 0 8 3 2 1 10.00000 -6.17454 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 2.60564 (in angstrom^3) ---> 17.58374 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 135.576792 -------------------- End of C6 calculation --------------------