Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/bench-accel/bench_comb/fq.out.1
60e58c44cf1flammm-master-deprecated

Last Change
Raw File

fq.out.1
View Options

Charge equilibration on step 0
iteration: 0, enegtot 1.408, enegmax 0.441856, fq deviation: 0.0226842
iteration: 1, enegtot 1.41012, enegmax 0.321618, fq deviation: 0.0105061
iteration: 2, enegtot 1.41104, enegmax 0.258004, fq deviation: 0.00774323
iteration: 3, enegtot 1.41165, enegmax 0.218898, fq deviation: 0.00628081
iteration: 4, enegtot 1.41208, enegmax 0.19629, fq deviation: 0.00522459
iteration: 5, enegtot 1.41242, enegmax 0.177041, fq deviation: 0.00440536
iteration: 6, enegtot 1.41269, enegmax 0.16019, fq deviation: 0.00374755
iteration: 7, enegtot 1.41291, enegmax 0.14521, fq deviation: 0.00320775
iteration: 8, enegtot 1.41309, enegmax 0.131778, fq deviation: 0.00275928
iteration: 9, enegtot 1.41325, enegmax 0.119672, fq deviation: 0.00238319
iteration: 10, enegtot 1.41338, enegmax 0.108726, fq deviation: 0.00206568
iteration: 11, enegtot 1.41349, enegmax 0.0988115, fq deviation: 0.00179635
iteration: 12, enegtot 1.41359, enegmax 0.0898196, fq deviation: 0.00156677
iteration: 13, enegtot 1.41367, enegmax 0.0816582, fq deviation: 0.00137008
iteration: 14, enegtot 1.41374, enegmax 0.0742471, fq deviation: 0.00120049
iteration: 15, enegtot 1.41381, enegmax 0.0675148, fq deviation: 0.00105341
iteration: 16, enegtot 1.41386, enegmax 0.061398, fq deviation: 0.000925409
iteration: 17, enegtot 1.41391, enegmax 0.0558395, fq deviation: 0.000813824
iteration: 18, enegtot 1.41395, enegmax 0.0507878, fq deviation: 0.000716332
iteration: 19, enegtot 1.41398, enegmax 0.0461964, fq deviation: 0.000631111
iteration: 20, enegtot 1.41401, enegmax 0.0420229, fq deviation: 0.000556571
iteration: 21, enegtot 1.41404, enegmax 0.0382293, fq deviation: 0.000491316
iteration: 22, enegtot 1.41407, enegmax 0.0347807, fq deviation: 0.000434184
iteration: 23, enegtot 1.41409, enegmax 0.0316455, fq deviation: 0.000384132
iteration: 24, enegtot 1.4141, enegmax 0.0287952, fq deviation: 0.000340197
iteration: 25, enegtot 1.41412, enegmax 0.0262037, fq deviation: 0.000301563
iteration: 26, enegtot 1.41413, enegmax 0.0238473, fq deviation: 0.000267524
iteration: 27, enegtot 1.41415, enegmax 0.0217046, fq deviation: 0.000237497
iteration: 28, enegtot 1.41416, enegmax 0.019756, fq deviation: 0.000210969
iteration: 29, enegtot 1.41417, enegmax 0.0179839, fq deviation: 0.000187485
iteration: 30, enegtot 1.41417, enegmax 0.0163721, fq deviation: 0.000166684
iteration: 31, enegtot 1.41418, enegmax 0.014906, fq deviation: 0.000148259
iteration: 32, enegtot 1.41419, enegmax 0.0135723, fq deviation: 0.00013194
iteration: 33, enegtot 1.41419, enegmax 0.012359, fq deviation: 0.000117474
iteration: 34, enegtot 1.4142, enegmax 0.011255, fq deviation: 0.000104642
iteration: 35, enegtot 1.4142, enegmax 0.0102506, fq deviation: 9.32525e-05
Charges converged in 36 iterations to 0.0000831391 tolerance
Charge equilibration on step 10
iteration: 0, enegtot 1.41222, enegmax 0.28617, fq deviation: 0.0531427
iteration: 1, enegtot 1.41223, enegmax 0.163407, fq deviation: 0.0324897
iteration: 2, enegtot 1.41224, enegmax 0.125646, fq deviation: 0.0227732
iteration: 3, enegtot 1.41225, enegmax 0.102262, fq deviation: 0.0168955
iteration: 4, enegtot 1.41226, enegmax 0.0846942, fq deviation: 0.0129961
iteration: 5, enegtot 1.41227, enegmax 0.0711309, fq deviation: 0.0102563
iteration: 6, enegtot 1.41228, enegmax 0.060391, fq deviation: 0.00824493
iteration: 7, enegtot 1.41229, enegmax 0.0517056, fq deviation: 0.00672262
iteration: 8, enegtot 1.4123, enegmax 0.0445645, fq deviation: 0.00554279
iteration: 9, enegtot 1.4123, enegmax 0.0386166, fq deviation: 0.00461203
iteration: 10, enegtot 1.41231, enegmax 0.0336111, fq deviation: 0.00386622
iteration: 11, enegtot 1.41232, enegmax 0.0296819, fq deviation: 0.00326097
iteration: 12, enegtot 1.41233, enegmax 0.0266962, fq deviation: 0.00276373
iteration: 13, enegtot 1.41234, enegmax 0.0240487, fq deviation: 0.00235206
iteration: 14, enegtot 1.41234, enegmax 0.0216928, fq deviation: 0.00200895
iteration: 15, enegtot 1.41235, enegmax 0.01959, fq deviation: 0.00172117
iteration: 16, enegtot 1.41235, enegmax 0.0179566, fq deviation: 0.00147848
iteration: 17, enegtot 1.41236, enegmax 0.0165157, fq deviation: 0.00127294
iteration: 18, enegtot 1.41236, enegmax 0.015195, fq deviation: 0.0010981
iteration: 19, enegtot 1.41237, enegmax 0.0139834, fq deviation: 0.000948995
iteration: 20, enegtot 1.41237, enegmax 0.0128709, fq deviation: 0.000821496
iteration: 21, enegtot 1.41238, enegmax 0.0118487, fq deviation: 0.000712198
iteration: 22, enegtot 1.41238, enegmax 0.0109091, fq deviation: 0.000618295
iteration: 23, enegtot 1.41238, enegmax 0.010045, fq deviation: 0.000537463
Charges converged in 24 iterations to 0.0004677660 tolerance
Charge equilibration on step 20
iteration: 0, enegtot 1.41587, enegmax 0.246229, fq deviation: 0.0457792
iteration: 1, enegtot 1.41582, enegmax 0.145775, fq deviation: 0.0280549
iteration: 2, enegtot 1.41579, enegmax 0.118504, fq deviation: 0.0198107
iteration: 3, enegtot 1.41577, enegmax 0.09798, fq deviation: 0.0148311
iteration: 4, enegtot 1.41576, enegmax 0.0823668, fq deviation: 0.0115182
iteration: 5, enegtot 1.41575, enegmax 0.0701497, fq deviation: 0.00917744
iteration: 6, enegtot 1.41575, enegmax 0.0603428, fq deviation: 0.00744544
iteration: 7, enegtot 1.41575, enegmax 0.052305, fq deviation: 0.00612411
iteration: 8, enegtot 1.41575, enegmax 0.0456099, fq deviation: 0.00509174
iteration: 9, enegtot 1.41575, enegmax 0.039963, fq deviation: 0.00426951
iteration: 10, enegtot 1.41575, enegmax 0.035153, fq deviation: 0.00360376
iteration: 11, enegtot 1.41575, enegmax 0.0310232, fq deviation: 0.00305782
iteration: 12, enegtot 1.41575, enegmax 0.0278042, fq deviation: 0.00260575
iteration: 13, enegtot 1.41576, enegmax 0.0256086, fq deviation: 0.00222814
iteration: 14, enegtot 1.41576, enegmax 0.0236005, fq deviation: 0.00191074
iteration: 15, enegtot 1.41576, enegmax 0.0217597, fq deviation: 0.00164248
iteration: 16, enegtot 1.41576, enegmax 0.0200697, fq deviation: 0.00141492
iteration: 17, enegtot 1.41577, enegmax 0.018516, fq deviation: 0.00122119
iteration: 18, enegtot 1.41577, enegmax 0.0170862, fq deviation: 0.00105579
iteration: 19, enegtot 1.41577, enegmax 0.0157693, fq deviation: 0.000914181
iteration: 20, enegtot 1.41577, enegmax 0.0145559, fq deviation: 0.00079267
iteration: 21, enegtot 1.41578, enegmax 0.0134372, fq deviation: 0.000688231
iteration: 22, enegtot 1.41578, enegmax 0.0124054, fq deviation: 0.000598267
iteration: 23, enegtot 1.41578, enegmax 0.0114536, fq deviation: 0.000520659
iteration: 24, enegtot 1.41578, enegmax 0.0105754, fq deviation: 0.000453619
Charges converged in 25 iterations to 0.0003956283 tolerance
Charge equilibration on step 30
iteration: 0, enegtot 1.4261, enegmax 0.204341, fq deviation: 0.0360483
iteration: 1, enegtot 1.426, enegmax 0.124111, fq deviation: 0.0220726
iteration: 2, enegtot 1.42595, enegmax 0.0917312, fq deviation: 0.0157163
iteration: 3, enegtot 1.42591, enegmax 0.0765434, fq deviation: 0.0118896
iteration: 4, enegtot 1.42588, enegmax 0.0659138, fq deviation: 0.00933495
iteration: 5, enegtot 1.42585, enegmax 0.0573642, fq deviation: 0.00751372
iteration: 6, enegtot 1.42583, enegmax 0.050258, fq deviation: 0.00615824
iteration: 7, enegtot 1.42582, enegmax 0.0442788, fq deviation: 0.00511431
iteration: 8, enegtot 1.42581, enegmax 0.0391859, fq deviation: 0.00428835
iteration: 9, enegtot 1.4258, enegmax 0.0348019, fq deviation: 0.00362199
iteration: 10, enegtot 1.42579, enegmax 0.0309956, fq deviation: 0.00307612
iteration: 11, enegtot 1.42578, enegmax 0.0276682, fq deviation: 0.00262297
iteration: 12, enegtot 1.42578, enegmax 0.0252325, fq deviation: 0.00224387
iteration: 13, enegtot 1.42577, enegmax 0.0233126, fq deviation: 0.00192466
iteration: 14, enegtot 1.42577, enegmax 0.0215486, fq deviation: 0.00165445
iteration: 15, enegtot 1.42577, enegmax 0.019925, fq deviation: 0.00142472
iteration: 16, enegtot 1.42576, enegmax 0.0184286, fq deviation: 0.00122887
iteration: 17, enegtot 1.42576, enegmax 0.0170478, fq deviation: 0.0010615
iteration: 18, enegtot 1.42576, enegmax 0.0157728, fq deviation: 0.000918071
iteration: 19, enegtot 1.42576, enegmax 0.0145947, fq deviation: 0.000794926
iteration: 20, enegtot 1.42576, enegmax 0.0135057, fq deviation: 0.000689053
iteration: 21, enegtot 1.42576, enegmax 0.0124987, fq deviation: 0.000597907
iteration: 22, enegtot 1.42576, enegmax 0.0115673, fq deviation: 0.000519355
iteration: 23, enegtot 1.42576, enegmax 0.0107057, fq deviation: 0.000451552
Charges converged in 24 iterations to 0.0003929472 tolerance
Charge equilibration on step 40
iteration: 0, enegtot 1.44396, enegmax 0.148331, fq deviation: 0.0257508
iteration: 1, enegtot 1.44385, enegmax 0.092927, fq deviation: 0.0158789
iteration: 2, enegtot 1.44378, enegmax 0.0717753, fq deviation: 0.0115201
iteration: 3, enegtot 1.44372, enegmax 0.0612039, fq deviation: 0.00891786
iteration: 4, enegtot 1.44367, enegmax 0.05374, fq deviation: 0.00717534
iteration: 5, enegtot 1.44363, enegmax 0.0473901, fq deviation: 0.00591572
iteration: 6, enegtot 1.4436, enegmax 0.0419772, fq deviation: 0.0049546
iteration: 7, enegtot 1.44357, enegmax 0.0373247, fq deviation: 0.0041911
iteration: 8, enegtot 1.44354, enegmax 0.0332906, fq deviation: 0.0035681
iteration: 9, enegtot 1.44352, enegmax 0.0297658, fq deviation: 0.00305137
iteration: 10, enegtot 1.4435, enegmax 0.026667, fq deviation: 0.00261802
iteration: 11, enegtot 1.44348, enegmax 0.0239294, fq deviation: 0.00225161
iteration: 12, enegtot 1.44347, enegmax 0.0215015, fq deviation: 0.00194018
iteration: 13, enegtot 1.44346, enegmax 0.0196705, fq deviation: 0.00167451
iteration: 14, enegtot 1.44344, enegmax 0.0182095, fq deviation: 0.00144725
iteration: 15, enegtot 1.44344, enegmax 0.0168624, fq deviation: 0.00125236
iteration: 16, enegtot 1.44343, enegmax 0.0156186, fq deviation: 0.00108495
iteration: 17, enegtot 1.44342, enegmax 0.0144691, fq deviation: 0.000940854
iteration: 18, enegtot 1.44341, enegmax 0.0134061, fq deviation: 0.000816664
iteration: 19, enegtot 1.44341, enegmax 0.0124225, fq deviation: 0.000709507
iteration: 20, enegtot 1.4434, enegmax 0.0115121, fq deviation: 0.000616985
iteration: 21, enegtot 1.4434, enegmax 0.0106691, fq deviation: 0.000537002
Charges converged in 22 iterations to 0.0004677794 tolerance
Charge equilibration on step 50
iteration: 0, enegtot 1.46991, enegmax 0.108891, fq deviation: 0.0188092
iteration: 1, enegtot 1.46979, enegmax 0.0746733, fq deviation: 0.0125576
iteration: 2, enegtot 1.46971, enegmax 0.0634705, fq deviation: 0.0097697
iteration: 3, enegtot 1.46963, enegmax 0.0543445, fq deviation: 0.00799702
iteration: 4, enegtot 1.46957, enegmax 0.046765, fq deviation: 0.0066895
iteration: 5, enegtot 1.46951, enegmax 0.040406, fq deviation: 0.00566089
iteration: 6, enegtot 1.46946, enegmax 0.0350328, fq deviation: 0.0048278
iteration: 7, enegtot 1.46942, enegmax 0.0304667, fq deviation: 0.00414008
iteration: 8, enegtot 1.46938, enegmax 0.0265674, fq deviation: 0.00356475
iteration: 9, enegtot 1.46934, enegmax 0.0232227, fq deviation: 0.00307913
iteration: 10, enegtot 1.46931, enegmax 0.0206081, fq deviation: 0.00266658
iteration: 11, enegtot 1.46928, enegmax 0.0185935, fq deviation: 0.00231439
iteration: 12, enegtot 1.46926, enegmax 0.016786, fq deviation: 0.00201264
iteration: 13, enegtot 1.46924, enegmax 0.0155003, fq deviation: 0.00175323
iteration: 14, enegtot 1.46922, enegmax 0.0143587, fq deviation: 0.00152964
iteration: 15, enegtot 1.4692, enegmax 0.0133047, fq deviation: 0.00133648
iteration: 16, enegtot 1.46918, enegmax 0.0123307, fq deviation: 0.00116931
iteration: 17, enegtot 1.46917, enegmax 0.0114299, fq deviation: 0.00102435
iteration: 18, enegtot 1.46916, enegmax 0.0105963, fq deviation: 0.000898463
Charges converged in 19 iterations to 0.0007889955 tolerance
Charge equilibration on step 60
iteration: 0, enegtot 1.50357, enegmax 0.106212, fq deviation: 0.0208698
iteration: 1, enegtot 1.50346, enegmax 0.077998, fq deviation: 0.0147951
iteration: 2, enegtot 1.50337, enegmax 0.0670422, fq deviation: 0.0115424
iteration: 3, enegtot 1.50328, enegmax 0.0573725, fq deviation: 0.00938987
iteration: 4, enegtot 1.50321, enegmax 0.0491129, fq deviation: 0.00783102
iteration: 5, enegtot 1.50313, enegmax 0.0421411, fq deviation: 0.0066339
iteration: 6, enegtot 1.50307, enegmax 0.0362734, fq deviation: 0.00567905
iteration: 7, enegtot 1.50301, enegmax 0.0313289, fq deviation: 0.0048971
iteration: 8, enegtot 1.50295, enegmax 0.0271486, fq deviation: 0.00424532
iteration: 9, enegtot 1.5029, enegmax 0.0235997, fq deviation: 0.00369582
iteration: 10, enegtot 1.50286, enegmax 0.0205732, fq deviation: 0.00322848
iteration: 11, enegtot 1.50282, enegmax 0.0179807, fq deviation: 0.00282802
iteration: 12, enegtot 1.50279, enegmax 0.0157506, fq deviation: 0.00248337
iteration: 13, enegtot 1.50276, enegmax 0.0138248, fq deviation: 0.00218547
iteration: 14, enegtot 1.50273, enegmax 0.0121559, fq deviation: 0.00192697
iteration: 15, enegtot 1.5027, enegmax 0.010705, fq deviation: 0.00170184
iteration: 16, enegtot 1.50268, enegmax 0.00944014, fq deviation: 0.00150516
iteration: 17, enegtot 1.50266, enegmax 0.00833472, fq deviation: 0.00133293
iteration: 18, enegtot 1.50264, enegmax 0.00743792, fq deviation: 0.0011818
iteration: 19, enegtot 1.50263, enegmax 0.00683527, fq deviation: 0.00104894
Charges converged in 20 iterations to 0.0009319344 tolerance
Charge equilibration on step 70
iteration: 0, enegtot 1.54367, enegmax 0.14879, fq deviation: 0.0285686
iteration: 1, enegtot 1.54357, enegmax 0.102723, fq deviation: 0.0196153
iteration: 2, enegtot 1.54348, enegmax 0.0772203, fq deviation: 0.0147869
iteration: 3, enegtot 1.54339, enegmax 0.0592551, fq deviation: 0.0116847
iteration: 4, enegtot 1.5433, enegmax 0.0493565, fq deviation: 0.00953762
iteration: 5, enegtot 1.54322, enegmax 0.0428692, fq deviation: 0.00796636
iteration: 6, enegtot 1.54314, enegmax 0.0376335, fq deviation: 0.00676617
iteration: 7, enegtot 1.54307, enegmax 0.0330564, fq deviation: 0.00581474
iteration: 8, enegtot 1.543, enegmax 0.0290645, fq deviation: 0.00504048
iteration: 9, enegtot 1.54295, enegmax 0.0255846, fq deviation: 0.00439729
iteration: 10, enegtot 1.54289, enegmax 0.0225491, fq deviation: 0.00385473
iteration: 11, enegtot 1.54285, enegmax 0.0198982, fq deviation: 0.00339161
iteration: 12, enegtot 1.5428, enegmax 0.0175796, fq deviation: 0.0029933
iteration: 13, enegtot 1.54277, enegmax 0.0155483, fq deviation: 0.00264836
iteration: 14, enegtot 1.54273, enegmax 0.0137659, fq deviation: 0.00234802
iteration: 15, enegtot 1.5427, enegmax 0.0121992, fq deviation: 0.00208519
iteration: 16, enegtot 1.54267, enegmax 0.0108202, fq deviation: 0.00185433
iteration: 17, enegtot 1.54265, enegmax 0.00960885, fq deviation: 0.00165095
iteration: 18, enegtot 1.54263, enegmax 0.00861149, fq deviation: 0.00147138
iteration: 19, enegtot 1.54261, enegmax 0.00771752, fq deviation: 0.0013125
iteration: 20, enegtot 1.54259, enegmax 0.00691629, fq deviation: 0.00117168
iteration: 21, enegtot 1.54257, enegmax 0.0061982, fq deviation: 0.00104663
Charges converged in 22 iterations to 0.0009354084 tolerance
Charge equilibration on step 80
iteration: 0, enegtot 1.58839, enegmax 0.191933, fq deviation: 0.0367463
iteration: 1, enegtot 1.5883, enegmax 0.130893, fq deviation: 0.0244662
iteration: 2, enegtot 1.5882, enegmax 0.0965541, fq deviation: 0.0180024
iteration: 3, enegtot 1.5881, enegmax 0.0726665, fq deviation: 0.0139302
iteration: 4, enegtot 1.58801, enegmax 0.058413, fq deviation: 0.0111745
iteration: 5, enegtot 1.58792, enegmax 0.0504077, fq deviation: 0.00920161
iteration: 6, enegtot 1.58783, enegmax 0.0439034, fq deviation: 0.00772858
iteration: 7, enegtot 1.58776, enegmax 0.0382668, fq deviation: 0.00658943
iteration: 8, enegtot 1.58769, enegmax 0.0333935, fq deviation: 0.00567997
iteration: 9, enegtot 1.58762, enegmax 0.0291815, fq deviation: 0.00493806
iteration: 10, enegtot 1.58757, enegmax 0.0255378, fq deviation: 0.00432093
iteration: 11, enegtot 1.58751, enegmax 0.0223809, fq deviation: 0.00379963
iteration: 12, enegtot 1.58747, enegmax 0.0196888, fq deviation: 0.00335412
iteration: 13, enegtot 1.58743, enegmax 0.0175879, fq deviation: 0.0029696
iteration: 14, enegtot 1.58739, enegmax 0.0157358, fq deviation: 0.00263557
iteration: 15, enegtot 1.58735, enegmax 0.0140981, fq deviation: 0.00234352
iteration: 16, enegtot 1.58732, enegmax 0.0126459, fq deviation: 0.00208705
iteration: 17, enegtot 1.5873, enegmax 0.0113552, fq deviation: 0.00186098
iteration: 18, enegtot 1.58727, enegmax 0.0102053, fq deviation: 0.00166106
iteration: 19, enegtot 1.58725, enegmax 0.00917893, fq deviation: 0.00148384
iteration: 20, enegtot 1.58723, enegmax 0.00826135, fq deviation: 0.00132642
iteration: 21, enegtot 1.58721, enegmax 0.00743979, fq deviation: 0.0011863
iteration: 22, enegtot 1.5872, enegmax 0.00670328, fq deviation: 0.0010615
Charges converged in 23 iterations to 0.0009501716 tolerance
Charge equilibration on step 90
iteration: 0, enegtot 1.63562, enegmax 0.222157, fq deviation: 0.0433316
iteration: 1, enegtot 1.63552, enegmax 0.141394, fq deviation: 0.0281747
iteration: 2, enegtot 1.63541, enegmax 0.102446, fq deviation: 0.0204226
iteration: 3, enegtot 1.6353, enegmax 0.0784377, fq deviation: 0.0156027
iteration: 4, enegtot 1.6352, enegmax 0.0665052, fq deviation: 0.0123673
iteration: 5, enegtot 1.6351, enegmax 0.0583987, fq deviation: 0.0100793
iteration: 6, enegtot 1.63501, enegmax 0.051244, fq deviation: 0.00838973
iteration: 7, enegtot 1.63493, enegmax 0.0450059, fq deviation: 0.00709907
iteration: 8, enegtot 1.63486, enegmax 0.0395953, fq deviation: 0.00608135
iteration: 9, enegtot 1.63479, enegmax 0.0349078, fq deviation: 0.00525885
iteration: 10, enegtot 1.63473, enegmax 0.0308421, fq deviation: 0.00458266
iteration: 11, enegtot 1.63468, enegmax 0.027307, fq deviation: 0.00401719
iteration: 12, enegtot 1.63463, enegmax 0.0242243, fq deviation: 0.00353713
iteration: 13, enegtot 1.63459, enegmax 0.0215276, fq deviation: 0.00312521
iteration: 14, enegtot 1.63455, enegmax 0.0191612, fq deviation: 0.00276891
iteration: 15, enegtot 1.63451, enegmax 0.0170787, fq deviation: 0.00245889
iteration: 16, enegtot 1.63448, enegmax 0.0154383, fq deviation: 0.0021875
iteration: 17, enegtot 1.63445, enegmax 0.0139987, fq deviation: 0.00194909
iteration: 18, enegtot 1.63443, enegmax 0.0127016, fq deviation: 0.00173877
iteration: 19, enegtot 1.63441, enegmax 0.0115316, fq deviation: 0.00155264
iteration: 20, enegtot 1.63439, enegmax 0.0104749, fq deviation: 0.00138753
iteration: 21, enegtot 1.63437, enegmax 0.0095196, fq deviation: 0.00124079
iteration: 22, enegtot 1.63435, enegmax 0.00865527, fq deviation: 0.00111013
Charges converged in 23 iterations to 0.0009936596 tolerance
Charge equilibration on step 100
iteration: 0, enegtot 1.68324, enegmax 0.238615, fq deviation: 0.047334
iteration: 1, enegtot 1.68312, enegmax 0.146701, fq deviation: 0.0301916
iteration: 2, enegtot 1.68299, enegmax 0.108004, fq deviation: 0.0216587
iteration: 3, enegtot 1.68287, enegmax 0.0827517, fq deviation: 0.0164081
iteration: 4, enegtot 1.68276, enegmax 0.072101, fq deviation: 0.0129119
iteration: 5, enegtot 1.68266, enegmax 0.0626812, fq deviation: 0.0104521
iteration: 6, enegtot 1.68257, enegmax 0.0544898, fq deviation: 0.00864617
iteration: 7, enegtot 1.68248, enegmax 0.0474311, fq deviation: 0.00727289
iteration: 8, enegtot 1.68241, enegmax 0.0418189, fq deviation: 0.00619665
iteration: 9, enegtot 1.68234, enegmax 0.0376673, fq deviation: 0.00533328
iteration: 10, enegtot 1.68228, enegmax 0.0340084, fq deviation: 0.00462598
iteration: 11, enegtot 1.68223, enegmax 0.0307644, fq deviation: 0.00403709
iteration: 12, enegtot 1.68218, enegmax 0.0278747, fq deviation: 0.00354072
iteration: 13, enegtot 1.68213, enegmax 0.0252906, fq deviation: 0.00311759
iteration: 14, enegtot 1.6821, enegmax 0.0229726, fq deviation: 0.00275373
iteration: 15, enegtot 1.68206, enegmax 0.0208878, fq deviation: 0.00243895
iteration: 16, enegtot 1.68203, enegmax 0.0190087, fq deviation: 0.00216466
iteration: 17, enegtot 1.682, enegmax 0.0173118, fq deviation: 0.0019247
iteration: 18, enegtot 1.68198, enegmax 0.0157771, fq deviation: 0.0017139
iteration: 19, enegtot 1.68196, enegmax 0.0143871, fq deviation: 0.00152809
iteration: 20, enegtot 1.68194, enegmax 0.0131266, fq deviation: 0.00136387
iteration: 21, enegtot 1.68192, enegmax 0.0119824, fq deviation: 0.00121829
iteration: 22, enegtot 1.6819, enegmax 0.0109428, fq deviation: 0.00108908
Charges converged in 23 iterations to 0.0009741279 tolerance
c4science · Help