Program LD1 v.3.2cvs starts ... Today is 29Jul2007 at 8:39:18 Message from routine scf: errors in KS equations --------------------------- All-electron run ---------------------------- Kr atomic number is 36.00 dft =SLA PZ 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) -1019.9681 -509.9840 -13877.3721 2 0 2S 1( 2.00) -132.5729 -66.2864 -1803.7458 2 1 2P 1( 6.00) -120.0358 -60.0179 -1633.1697 3 0 3S 1( 2.00) -18.6305 -9.3153 -253.4812 3 1 3P 1( 6.00) -14.1734 -7.0867 -192.8389 4 0 4S 1( 2.00) -1.6410 -0.8205 -22.3265 4 1 4P 1( 6.00) -0.6928 -0.3464 -9.4256 3 2 3D 1(10.00) -6.1483 -3.0742 -83.6521 eps = 3.1E-17 iter = 13 Etot = -5500.262917 Ry, -2750.131458 Ha, -74834.884718 eV Ekin = 5495.637045 Ry, 2747.818522 Ha, 74771.946531 eV Encl = -13155.698791 Ry, -6577.849396 Ha, -178992.389520 eV Eh = 2343.402725 Ry, 1171.701362 Ha, 31883.616370 eV Exc = -183.603895 Ry, -91.801948 Ha, -2498.058099 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 = 0.3385 r(max) = 0.4802 s(3S/4S) = 0.000000 s(3P/3P) = 1.000000 = 0.5462 = 0.3490 r(max) = 0.4684 s(3P/4P) = 0.000000 s(4S/4S) = 1.000000 = 1.5994 = 2.9370 r(max) = 1.3552 s(4P/4P) = 1.000000 = 1.9506 = 4.4837 r(max) = 1.5550 s(3D/3D) = 1.000000 = 0.5543 = 0.3784 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: 2.27268 (in angstrom^3) ---> 15.33680 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 123.648432 -------------------- End of C6 calculation -------------------- -------------------- Compute C6 from polarizability.---------- Vpot-Vnew 1.421247800959997E-007 1 1 0 1 2.00000********** 0 2 2 0 1 2.00000-132.57288 0 3 2 1 1 6.00000-120.03576 0 4 3 0 1 2.00000 -18.63052 0 5 3 1 1 6.00000 -14.17340 0 6 4 0 1 2.00000 -1.64097 0 7 4 1 1 6.00000 -0.69277 0 8 3 2 1 10.00000 -6.14832 0 Frequency dependent polarizability is written into freq-pol.dat Static polarizability: 2.65447 (in angstrom^3) ---> 17.91323 (in e^2a0^3) C6 coefficient in units [e2*a0**5] 138.731792 -------------------- End of C6 calculation --------------------