Program LD1 v.4.0 starts ... Today is 7May2008 at 13:29:11 Parallel version (MPI) Number of processors in use: 1 --------------------------- All-electron run ---------------------------- Rh scalar relativistic calculation atomic number is 45.00 dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1491 r(mesh) = 59.93961 xmin = -7.00 dx = 0.01000 1 Ry = 13.60569193 eV, c = 137.03599966 n l nl e(Ry) e(Ha) e(eV) 1 0 1S 1( 2.00) -1693.6033 -846.8016 -23042.6441 2 0 2S 1( 2.00) -245.7815 -122.8907 -3344.0274 2 1 2P 1( 6.00) -220.2945 -110.1472 -2997.2585 3 0 3S 1( 2.00) -44.1540 -22.0770 -600.7457 3 1 3P 1( 6.00) -35.7754 -17.8877 -486.7490 4 0 4S 1( 2.00) -6.3286 -3.1643 -86.1054 4 1 4P 1( 6.00) -3.9597 -1.9799 -53.8751 3 2 3D 1(10.00) -22.3817 -11.1908 -304.5181 4 2 4D 1( 7.00) -0.6379 -0.3190 -8.6796 5 0 5S 1( 2.00) -0.3909 -0.1954 -5.3183 5 1 5P 1( 0.00) -0.0969 -0.0484 -1.3179 eps = 5.6E-15 iter = 30 Etot = -9568.052491 Ry, -4784.026245 Ha, -130179.974558 eV Ekin = 9909.381654 Ry, 4954.690827 Ha, 134823.994003 eV Encl = -23083.983768 Ry, -11541.991884 Ha, -314073.571670 eV Eh = 3883.160137 Ry, 1941.580069 Ha, 52833.080544 eV Exc = -276.610514 Ry, -138.305257 Ha, -3763.477435 eV normalization and overlap integrals s(1S/1S) = 1.000000 = 0.0326 = 0.0014 r(max) = 0.0211 s(1S/2S) = -0.010494 s(1S/3S) = -0.004301 s(1S/4S) = -0.001823 s(1S/5S) = -0.000521 s(2S/2S) = 1.000000 = 0.1419 = 0.0237 r(max) = 0.1192 s(2S/3S) = -0.002613 s(2S/4S) = -0.001070 s(2S/5S) = -0.000304 s(2P/2P) = 1.000000 = 0.1237 = 0.0187 r(max) = 0.0957 s(2P/3P) = -0.002135 s(2P/4P) = -0.000802 s(2P/5P) = -0.000155 s(3S/3S) = 1.000000 = 0.3906 = 0.1746 r(max) = 0.3511 s(3S/4S) = -0.000698 s(3S/5S) = -0.000195 s(3P/3P) = 1.000000 = 0.3905 = 0.1772 r(max) = 0.3442 s(3P/4P) = -0.000575 s(3P/5P) = -0.000109 s(4S/4S) = 1.000000 = 0.9772 = 1.0820 r(max) = 0.8810 s(4S/5S) = -0.000114 s(4P/4P) = 1.000000 = 1.0754 = 1.3253 r(max) = 0.9449 s(4P/5P) = -0.000063 s(3D/3D) = 1.000000 = 0.3704 = 0.1639 r(max) = 0.2904 s(3D/4D) = -0.000332 s(4D/4D) = 1.000000 = 1.5099 = 2.7976 r(max) = 1.1313 s(5S/5S) = 1.000000 = 3.1135 = 11.1910 r(max) = 2.5430 s(5P/5P) = 1.000000 = 4.6540 = 25.8550 r(max) = 3.5020 ------------------------ End of All-electron run ------------------------ Computing logarithmic derivative in 2.50515 Computing logarithmic derivative in 2.50515 Computing the partial wave expansion no projector for channel: 0 ---------------------- Testing the pseudopotential ---------------------- Rh scalar relativistic calculation atomic number is 45.00 valence charge is 9.00 dft = SLA PW PBE PBE lsd =0 sic =0 latt =0 beta=0.20 tr2=1.0E-14 mesh =1491 r(mesh) = 59.93961 xmin = -7.00 dx = 0.01000 n l nl e AE (Ry) e PS (Ry) De AE-PS (Ry) 3 2 4D 1( 7.00) -0.63794 -0.63789 -0.00005 1 0 5S 1( 2.00) -0.39089 -0.39088 -0.00001 2 1 5P 1( 0.00) -0.09686 -0.09733 0.00046 eps = 3.8E-15 iter = 17 Etot = -9568.052491 Ry, -4784.026245 Ha, -130179.974558 eV Etotps = -51.327969 Ry, -25.663984 Ha, -698.352531 eV Ekin = 12.332306 Ry, 6.166153 Ha, 167.789552 eV Encl = -66.422882 Ry, -33.211441 Ha, -903.729263 eV Ehrt = 39.877779 Ry, 19.938890 Ha, 542.564782 eV Ecxc = -17.751523 Ry, -8.875762 Ha, -241.521755 eV (Ecc = -7.473525 Ry, -3.736763 Ha, -101.682482 eV) Epseu= -19.363649 Ry, -9.681825 Ha, -263.455847 eV ---------------------- End of pseudopotential test ----------------------