Dear Prof. Giannozzi, I figured out the difference. I used configuration of [Kr]4d^8 5s^1 for Rh. and the sample file is [Kr]4d^7 5s^2.
I think the ground state of Rh atom is [Kr]4d^8 5s^1. But for generation they should both work. Thanks a lot for your help. Best regards, Maosheng On Nov 9, 2010, at 8:33 AM, Paolo Giannozzi wrote: > Maosheng Miao wrote: > >> comparing Rh and Ir orbital energies, I found: >> Rh: 5s -0.316 Ry 4d: -0.4366 Ry >> Ir: 6s -0.4653 Ry 5d: -0.5253 Ry >> I think the unit is in Ry. Am I right? > > the units are explicitly printed out. > Rh: > > n l nl e(Ry) e(Ha) e(eV) > 1 0 1S 1( 2.00) -1693.6034 -846.8017 -23042.6466 > 2 0 2S 1( 2.00) -245.7815 -122.8908 -3344.0274 > 2 1 2P 1( 6.00) -220.2944 -110.1472 -2997.2583 > 3 0 3S 1( 2.00) -44.1540 -22.0770 -600.7458 > 3 1 3P 1( 6.00) -35.7754 -17.8877 -486.7489 > 4 0 4S 1( 2.00) -6.3286 -3.1643 -86.1056 > 4 1 4P 1( 6.00) -3.9598 -1.9799 -53.8752 > 3 2 3D 1(10.00) -22.3817 -11.1908 -304.5179 > 4 2 4D 1( 7.00) -0.6379 -0.3190 -8.6797 > 5 0 5S 1( 2.00) -0.3909 -0.1954 -5.3184 > 5 1 5P 1( 0.00) -0.0969 -0.0484 -1.3179 > > Ir: > n l nl e(Ry) e(Ha) e(eV) > 1 0 1S 1( 2.00) -5596.0964 -2798.0482 -76138.7642 > 2 0 2S 1( 2.00) -978.9319 -489.4659 -13319.0456 > 2 1 2P 1( 6.00) -850.3234 -425.1617 -11569.2380 > 3 0 3S 1( 2.00) -228.9657 -114.4829 -3115.2374 > 3 1 3P 1( 6.00) -191.3672 -95.6836 -2603.6837 > 4 0 4S 1( 2.00) -48.8466 -24.4233 -664.5923 > 4 1 4P 1( 6.00) -36.5182 -18.2591 -496.8555 > 3 2 3D 1(10.00) -150.0207 -75.0103 -2041.1353 > 5 0 5S 1( 2.00) -7.2018 -3.6009 -97.9857 > 5 1 5P 1( 6.00) -4.0203 -2.0101 -54.6985 > 4 2 4D 1(10.00) -21.3872 -10.6936 -290.9871 > 4 3 4F 1(14.00) -4.5710 -2.2855 -62.1917 > 5 2 5D 1( 7.00) -0.5253 -0.2627 -7.1474 > 6 0 6S 1( 2.00) -0.4653 -0.2327 -6.3312 > 6 1 6P 1( 0.00) -0.0894 -0.0447 -1.2158 > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
