>From KKR Tungsten bcc fully relativistic (4-component) # SCF ITER RMSAVV RMSAVB EFERMI SHFTEF TOTDOSEF MUESPN MUEORB ETOT Lloyd scaling 1 1 0.3290 0.0000 0.91463 0.00044 5.263 -0.0000 -0.0000 -32332.57744160 1.00186830 2 2 0.2277 0.0000 0.89624 -0.01257 10.238 -0.0000 -0.0000 -32332.58066603 1.00184193 3 3 -1.4650 0.0000 0.84375 -0.06024 7.879 0.0000 0.0000 -32332.59652222 1.00154821 ==> lowest -32332.59652222 Ry 4 4 -1.3994 0.0000 0.83915 -0.00641 6.602 -0.0000 -0.0000 -32332.58210551 1.00108262 5 5 -1.5575 0.0000 0.84097 0.00092 6.980 -0.0000 0.0000 -32332.58156378 1.00077629 6 6 -2.0369 0.0000 0.84301 0.00135 6.559 -0.0000 0.0000 -32332.58128469 1.00051415 7 7 -2.4178 0.0000 0.84430 0.00117 6.624 -0.0000 0.0000 -32332.58119011 1.00042773 8 8 -2.5863 0.0000 0.84425 -0.00006 8.355 0.0000 -0.0000 -32332.58118781 1.00042373 9 9 -2.9084 0.0000 0.84422 -0.00003 8.321 0.0000 0.0000 -32332.58117701 1.00042015 10 10 -3.2584 0.0000 0.83416 -0.00009 8.377 -0.0000 0.0000 -32332.58117128 1.00041690 11 11 -2.9495 0.0000 0.84441 0.01439 4.903 0.0000 0.0000 -32332.58110291 1.00025526 12 12 -3.7936 0.0000 0.84406 -0.00025 8.675 0.0000 0.0000 -32332.58096624 1.00028244 13 13 -3.8809 0.0000 0.84414 0.00015 8.183 -0.0000 -0.0000 -32332.58099854 1.00030585 14 14 -4.0689 0.0000 0.84412 0.00004 8.301 0.0000 0.0000 -32332.58102915 1.00032513 15 15 -4.0303 0.0000 0.84411 0.00003 8.288 -0.0000 0.0000 -32332.58105263 1.00034043 16 16 -4.0279 0.0000 0.84411 0.00004 8.276 -0.0000 0.0000 -32332.58107132 1.00035262 17 17 -4.1254 0.0000 0.84412 0.00003 8.271 -0.0000 0.0000 -32332.58108629 1.00036238 18 18 -4.2175 0.0000 0.84412 0.00002 8.276 0.0000 -0.0000 -32332.58109831 1.00037021 19 19 -4.1873 0.0000 0.84411 0.00001 8.283 -0.0000 0.0000 -32332.58110795 1.00037647 20 20 -4.1873 0.0000 0.84411 0.00001 8.277 0.0000 -0.0000 -32332.58111559 1.00038145 21 21 -4.2627 0.0000 0.84411 0.00001 8.275 0.0000 -0.0000 -32332.58112174 1.00038543 22 22 -4.6853 0.0000 0.84411 0.00001 8.274 -0.0000 -0.0000 -32332.58112684 1.00038861 23 23 -5.4105 0.0000 0.84412 0.00001 8.274 -0.0000 -0.0000 -32332.58113085 1.00039117 ==> converged 10^-5 -32332.58113085 Ry
Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz ________________________________________ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html