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crawdad:programming:project3:hint10.1

The iteration-by-iteration electronic and total energies for the H2O test case are as follows:

 Iter        E(elec)              E(tot)               Delta(E)             RMS(D)
 00    -125.842077437699    -117.839710375888
 01     -78.286583284740     -70.284216222929      47.555494152959       1.826673084479
 02     -84.048316253435     -76.045949191625      -5.761732968696       0.479570364860
 03     -82.716965960855     -74.714598899044       1.331350292581       0.086831688906
 04     -82.987140757002     -74.984773695191      -0.270174796147       0.031026136359
 05     -82.938133187513     -74.935766125703       0.049007569488       0.010799283179
 06     -82.946271078699     -74.943904016889      -0.008137891186       0.005254826831
 07     -82.944486784914     -74.942119723104       0.001784293785       0.002438579642
 08     -82.944617252243     -74.942250190433      -0.000130467329       0.001177279531
 09     -82.944503500703     -74.942136438892       0.000113751541       0.000564543180
 10     -82.944478930626     -74.942111868815       0.000024570077       0.000272204992
 11     -82.944461627684     -74.942094565874       0.000017302941       0.000131180309
 12     -82.944454198375     -74.942087136564       0.000007429310       0.000063275666
 13     -82.944450445051     -74.942083383241       0.000003753324       0.000030522547
 14     -82.944448661686     -74.942081599875       0.000001783365       0.000014725847
 15     -82.944447795931     -74.942080734120       0.000000865755       0.000007104836
 16     -82.944447379016     -74.942080317206       0.000000416914       0.000003428026
 17     -82.944447177685     -74.942080115875       0.000000201331       0.000001654014
 18     -82.944447080565     -74.942080018755       0.000000097120       0.000000798065
 19     -82.944447033699     -74.942079971888       0.000000046867       0.000000385069
 20     -82.944447011086     -74.942079949276       0.000000022613       0.000000185798
 21     -82.944447000175     -74.942079938365       0.000000010911       0.000000089648
 22     -82.944446994911     -74.942079933100       0.000000005264       0.000000043256
 23     -82.944446992371     -74.942079930560       0.000000002540       0.000000020871
 24     -82.944446991145     -74.942079929334       0.000000001226       0.000000010070
 25     -82.944446990554     -74.942079928743       0.000000000591       0.000000004859
 26     -82.944446990268     -74.942079928458       0.000000000285       0.000000002345
 27     -82.944446990130     -74.942079928320       0.000000000138       0.000000001131
 28     -82.944446990064     -74.942079928254       0.000000000066       0.000000000546
 29     -82.944446990032     -74.942079928222       0.000000000032       0.000000000263
 30     -82.944446990016     -74.942079928206       0.000000000016       0.000000000127
 31     -82.944446990009     -74.942079928199       0.000000000007       0.000000000061
 32     -82.944446990005     -74.942079928195       0.000000000004       0.000000000030
 33     -82.944446990004     -74.942079928193       0.000000000002       0.000000000014
 34     -82.944446990003     -74.942079928192       0.000000000001       0.000000000007
crawdad/programming/project3/hint10.1.txt · Last modified: 2010/06/15 16:29 by crawdad