element(s): ['Ca', 'H', 'O', 'Si'] AFLOW prototype label: A6B2C13D3_aP48_2_6i_2i_13i_3i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.8944', '1.0162596', '1.8820347', '90.8168', '97.64', '98.123', '0.18988147', '0.20334183', '0.48792862', '0.89280613', '0.47276398', '0.29077758', '0.55987968', '0.033047087', '0.32142801', '0.31600036', '0.1915278', '0.87571176', '0.59350591', '0.47716284', '0.70367276', '0.08051124', '0.1948405', '0.10129806', '0.18821098', '0.0273734', '0.27662546', '0.065868402', '0.11699704', '0.67620489', '0.98566764', '0.1488797', '0.90943982', '0.11515465', '0.51045264', '0.16906039', '0.83332279', '0.48591198', '0.58200425', '0.64201516', '0.36688821', '0.39008897', '0.74807355', '0.33536461', '0.00035054189', '0.5209657', '0.2183611', '0.56639295', '0.18963225', '0.20621259', '0.68485693', '0.84657732', '0.12806586', '0.48954986', '0.23518164', '0.16014631', '0.30162733', '0.7426488', '0.15095963', '0.17631388', '0.61650821', '0.18568313', '0.80459371', '0.39021802', '0.19365524', '0.052514779', '0.61879634', '0.48916', '0.16544423', '0.6139245', '0.28865739', '0.098053724', '0.81032992', '0.28477798', '0.88432325', '0.71461465', '0.29960069', '0.5091502'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[1.8988147e-01 2.0334183e-01 4.8792862e-01] [8.9280613e-01 4.7276398e-01 2.9077758e-01] [5.5987968e-01 3.3047087e-02 3.2142801e-01] [3.1600036e-01 1.9152780e-01 8.7571176e-01] [5.9350591e-01 4.7716284e-01 7.0367276e-01] [8.0511240e-02 1.9484050e-01 1.0129806e-01] [1.8821098e-01 2.7373400e-02 2.7662546e-01] [6.5868402e-02 1.1699704e-01 6.7620489e-01] [9.8566764e-01 1.4887970e-01 9.0943982e-01] [1.1515465e-01 5.1045264e-01 1.6906039e-01] [8.3332279e-01 4.8591198e-01 5.8200425e-01] [6.4201516e-01 3.6688821e-01 3.9008897e-01] [7.4807355e-01 3.3536461e-01 3.5054189e-04] [5.2096570e-01 2.1836110e-01 5.6639295e-01] [1.8963225e-01 2.0621259e-01 6.8485693e-01] [8.4657732e-01 1.2806586e-01 4.8954986e-01] [2.3518164e-01 1.6014631e-01 3.0162733e-01] [7.4264880e-01 1.5095963e-01 1.7631388e-01] [6.1650821e-01 1.8568313e-01 8.0459371e-01] [3.9021802e-01 1.9365524e-01 5.2514779e-02] [6.1879634e-01 4.8916000e-01 1.6544423e-01] [6.1392450e-01 2.8865739e-01 9.8053724e-02] [8.1032992e-01 2.8477798e-01 8.8432325e-01] [7.1461465e-01 2.9960069e-01 5.0915020e-01]] spacegroup = 2 cell = [[6.8944, 0, 0], [-0.99000893196268, 6.9362039016045, 0], [-1.7250714057579, -0.43306569473584, 12.853022329362]] ========================================= Step Time Energy fmax BFGS: 0 17:46:30 -213.622702 32.215917 BFGS: 1 17:46:31 -226.487320 13.884921 BFGS: 2 17:46:32 -231.403374 17.932144 BFGS: 3 17:46:33 -234.525857 10.284950 BFGS: 4 17:46:34 -237.319089 5.564592 BFGS: 5 17:46:35 -238.584091 10.566539 BFGS: 6 17:46:35 -239.063819 6.920198 BFGS: 7 17:46:36 -240.334607 4.459212 BFGS: 8 17:46:36 -241.169922 9.598583 BFGS: 9 17:46:37 -241.494382 19.699030 BFGS: 10 17:46:37 -242.922837 12.774884 BFGS: 11 17:46:38 -244.524907 6.497735 BFGS: 12 17:46:40 -245.839108 3.909059 BFGS: 13 17:46:41 -247.076755 3.565594 BFGS: 14 17:46:42 -248.308289 3.330138 BFGS: 15 17:46:43 -249.490111 3.742619 BFGS: 16 17:46:44 -250.654124 4.838637 BFGS: 17 17:46:45 -251.788811 5.700128 BFGS: 18 17:46:46 -252.909583 6.437589 BFGS: 19 17:46:47 -254.012964 7.063647 BFGS: 20 17:46:47 -255.113657 7.624682 BFGS: 21 17:46:49 -256.212684 8.133751 BFGS: 22 17:46:50 -257.313347 8.608643 BFGS: 23 17:46:51 -258.420690 9.048474 BFGS: 24 17:46:52 -259.537548 9.468798 BFGS: 25 17:46:53 -260.664260 9.866500 BFGS: 26 17:46:54 -261.799381 10.251954 BFGS: 27 17:46:55 -262.946098 10.622923 BFGS: 28 17:46:56 -264.093114 10.986043 BFGS: 29 17:46:57 -265.251360 11.325653 BFGS: 30 17:46:58 -266.404681 11.649042 BFGS: 31 17:46:59 -267.577382 11.954109 BFGS: 32 17:47:00 -268.744595 12.234102 BFGS: 33 17:47:01 -269.936683 12.495963 BFGS: 34 17:47:02 -271.124344 12.722598 BFGS: 35 17:47:04 -272.332101 12.928980 BFGS: 36 17:47:05 -273.523049 13.090768 BFGS: 37 17:47:06 -274.736279 13.209247 BFGS: 38 17:47:07 -275.942866 14.719924 BFGS: 39 17:47:09 -277.237638 16.759759 BFGS: 40 17:47:11 -278.539999 19.330866 BFGS: 41 17:47:11 -279.847170 21.226073 BFGS: 42 17:47:12 -280.980389 22.320213 BFGS: 43 17:47:13 -282.178965 19.463825 BFGS: 44 17:47:14 -283.229597 19.531472 BFGS: 45 17:47:14 -284.419754 18.216870 BFGS: 46 17:47:15 -285.611414 17.331301 BFGS: 47 17:47:16 -286.634334 16.725067 BFGS: 48 17:47:17 -288.800725 15.541427 BFGS: 49 17:47:18 -290.965676 14.474782 BFGS: 50 17:47:18 -292.625743 13.862894 BFGS: 51 17:47:19 -295.167395 12.576494 BFGS: 52 17:47:20 -297.350300 12.147437 BFGS: 53 17:47:21 -299.063712 11.904115 BFGS: 54 17:47:21 -300.326385 11.989549 BFGS: 55 17:47:22 -301.734200 12.699611 BFGS: 56 17:47:23 -303.118806 13.425765 BFGS: 57 17:47:24 -304.495457 14.222418 BFGS: 58 17:47:24 -305.869316 15.076226 BFGS: 59 17:47:25 -307.251936 15.977511 BFGS: 60 17:47:26 -308.649695 16.944582 BFGS: 61 17:47:27 -310.123053 17.970128 BFGS: 62 17:47:28 -311.846319 19.091677 BFGS: 63 17:47:29 -313.826074 19.840672 BFGS: 64 17:47:30 -315.726775 20.621031 BFGS: 65 17:47:31 -317.605265 21.588080 BFGS: 66 17:47:32 -319.109911 22.375069 BFGS: 67 17:47:32 -320.489992 22.359660 BFGS: 68 17:47:33 -321.752658 22.250601 BFGS: 69 17:47:35 -322.913718 22.386400 BFGS: 70 17:47:36 -323.961412 22.317953 BFGS: 71 17:47:36 -324.974361 21.729608 BFGS: 72 17:47:37 -325.970988 21.427690 BFGS: 73 17:47:38 -326.949632 21.052805 BFGS: 74 17:47:39 -327.934701 20.754816 BFGS: 75 17:47:40 -328.918590 20.600582 BFGS: 76 17:47:41 -329.913719 20.421234 BFGS: 77 17:47:42 -330.911960 20.238440 BFGS: 78 17:47:43 -331.915638 20.048328 BFGS: 79 17:47:44 -332.922055 19.837987 BFGS: 80 17:47:45 -333.928386 19.617203 BFGS: 81 17:47:46 -334.932257 19.369710 BFGS: 82 17:47:47 -335.929322 19.111274 BFGS: 83 17:47:48 -336.914174 18.822913 BFGS: 84 17:47:49 -337.877630 18.543993 BFGS: 85 17:47:50 -338.808087 18.207224 BFGS: 86 17:47:51 -339.695416 17.954730 BFGS: 87 17:47:52 -340.537011 17.576145 BFGS: 88 17:47:53 -341.351458 17.356738 BFGS: 89 17:47:54 -342.150573 17.034107 BFGS: 90 17:47:55 -342.957489 16.779425 BFGS: 91 17:47:56 -343.771366 16.517669 BFGS: 92 17:47:57 -344.595222 16.253875 BFGS: 93 17:47:58 -345.411575 15.989160 BFGS: 94 17:47:59 -346.185324 15.804169 BFGS: 95 17:48:00 -346.926668 15.477225 BFGS: 96 17:48:01 -347.634462 15.330059 BFGS: 97 17:48:02 -348.352077 15.050609 BFGS: 98 17:48:03 -349.076262 14.858992 BFGS: 99 17:48:04 -349.810836 14.614918 BFGS: 100 17:48:05 -350.552300 14.365277 BFGS: 101 17:48:06 -351.253580 14.215664 BFGS: 102 17:48:07 -351.983300 14.098922 BFGS: 103 17:48:09 -352.699155 14.026033 BFGS: 104 17:48:10 -353.421807 13.955516 BFGS: 105 17:48:11 -354.150580 13.875283 BFGS: 106 17:48:12 -354.885219 13.814679 BFGS: 107 17:48:13 -355.622308 13.744187 BFGS: 108 17:48:14 -356.361988 13.682415 BFGS: 109 17:48:15 -357.103265 13.611300 BFGS: 110 17:48:16 -357.844956 13.532233 BFGS: 111 17:48:17 -358.587131 13.448784 BFGS: 112 17:48:18 -359.331326 13.346175 BFGS: 113 17:48:19 -360.084902 13.226761 BFGS: 114 17:48:20 -360.854620 13.084867 BFGS: 115 17:48:21 -361.657610 12.907496 BFGS: 116 17:48:22 -362.534551 12.665144 BFGS: 117 17:48:23 -363.638964 12.155476 BFGS: 118 17:48:24 -364.809956 11.669376 BFGS: 119 17:48:25 -366.446644 12.230514 BFGS: 120 17:48:26 -368.298308 13.373296 BFGS: 121 17:48:27 -370.121586 14.476617 BFGS: 122 17:48:28 -372.101561 15.509946 BFGS: 123 17:48:29 -374.077348 16.328865 BFGS: 124 17:48:30 -376.253946 17.080005 BFGS: 125 17:48:31 -378.310853 17.657476 BFGS: 126 17:48:32 -380.393672 18.166623 BFGS: 127 17:48:34 -382.264847 17.200723 BFGS: 128 17:48:35 -384.154223 15.578687 BFGS: 129 17:48:36 -385.929812 15.651959 BFGS: 130 17:48:37 -388.196285 16.608382 BFGS: 131 17:48:37 -390.467972 17.785526 BFGS: 132 17:48:38 -392.897711 18.486355 BFGS: 133 17:48:39 -395.122535 19.640099 BFGS: 134 17:48:40 -397.464378 20.309940 BFGS: 135 17:48:40 -399.803080 21.326590 BFGS: 136 17:48:41 -402.318212 22.037751 BFGS: 137 17:48:42 -405.008097 22.255090 BFGS: 138 17:48:43 -407.926516 21.776010 BFGS: 139 17:48:43 -410.620821 20.942647 BFGS: 140 17:48:44 -413.184611 20.101671 BFGS: 141 17:48:45 -415.575185 19.721576 BFGS: 142 17:48:45 -417.950594 18.694314 BFGS: 143 17:48:46 -420.149157 19.093104 BFGS: 144 17:48:47 -422.489494 16.689902 BFGS: 145 17:48:47 -424.640314 17.620894 BFGS: 146 17:48:48 -427.109105 14.928384 BFGS: 147 17:48:49 -429.806665 14.115899 BFGS: 148 17:48:49 -432.324337 12.102407 BFGS: 149 17:48:50 -434.422749 9.556193 BFGS: 150 17:48:51 -435.948870 8.035321 BFGS: 151 17:48:51 -437.538087 8.121773 BFGS: 152 17:48:52 -439.046210 9.542249 BFGS: 153 17:48:52 -440.569890 11.130330 BFGS: 154 17:48:53 -442.037633 13.368525 BFGS: 155 17:48:54 -444.052957 14.001231 BFGS: 156 17:48:54 -445.911709 16.007013 BFGS: 157 17:48:55 -447.482212 15.662879 BFGS: 158 17:48:56 -449.416023 16.263232 BFGS: 159 17:48:56 -451.293325 16.811097 BFGS: 160 17:48:57 -453.046388 17.253316 BFGS: 161 17:48:57 -454.663069 17.160301 BFGS: 162 17:48:58 -456.140291 16.826803 BFGS: 163 17:48:58 -457.553335 16.041284 BFGS: 164 17:48:59 -458.939978 15.453151 BFGS: 165 17:49:00 -460.326270 14.374537 BFGS: 166 17:49:00 -461.701031 13.605266 BFGS: 167 17:49:01 -463.069435 12.825442 BFGS: 168 17:49:02 -464.436038 12.024696 BFGS: 169 17:49:03 -465.807642 11.527430 BFGS: 170 17:49:04 -467.238428 11.927228 BFGS: 171 17:49:05 -468.679753 12.272652 BFGS: 172 17:49:06 -470.214677 12.604532 BFGS: 173 17:49:07 -471.746822 13.737550 BFGS: 174 17:49:08 -473.376166 14.787997 BFGS: 175 17:49:08 -474.986205 15.485995 BFGS: 176 17:49:09 -476.656821 15.405078 BFGS: 177 17:49:10 -478.225669 14.408897 BFGS: 178 17:49:10 -479.775780 13.078051 BFGS: 179 17:49:11 -481.197285 13.014222 BFGS: 180 17:49:11 -482.619594 12.979718 BFGS: 181 17:49:12 -483.967837 12.851492 BFGS: 182 17:49:13 -485.356758 12.721251 BFGS: 183 17:49:13 -486.752456 12.544805 BFGS: 184 17:49:14 -488.166953 12.467158 BFGS: 185 17:49:14 -489.476038 12.876095 BFGS: 186 17:49:15 -491.406096 12.581879 BFGS: 187 17:49:15 -493.168854 12.191821 BFGS: 188 17:49:16 -494.857117 12.339306 BFGS: 189 17:49:17 -496.344732 12.215274 BFGS: 190 17:49:17 -497.895295 11.927540 BFGS: 191 17:49:18 -499.499850 11.529813 BFGS: 192 17:49:18 -501.098731 11.071053 BFGS: 193 17:49:19 -502.717079 10.509872 BFGS: 194 17:49:19 -504.296720 9.985735 BFGS: 195 17:49:20 -505.874023 10.180120 BFGS: 196 17:49:20 -507.402182 10.382246 BFGS: 197 17:49:21 -508.918750 10.779954 BFGS: 198 17:49:21 -510.400850 10.895686 BFGS: 199 17:49:22 -511.880755 11.452552 BFGS: 200 17:49:22 -513.333723 11.633239 BFGS: 201 17:49:23 -514.773184 12.205720 BFGS: 202 17:49:23 -516.196998 13.029623 BFGS: 203 17:49:24 -517.576246 13.937724 BFGS: 204 17:49:24 -519.174284 14.599976 BFGS: 205 17:49:25 -520.723028 15.387057 BFGS: 206 17:49:25 -522.264612 16.123184 BFGS: 207 17:49:26 -523.787389 16.828222 BFGS: 208 17:49:26 -525.287932 17.367022 BFGS: 209 17:49:27 -526.759382 18.654524 BFGS: 210 17:49:27 -528.209922 19.919167 BFGS: 211 17:49:28 -529.640097 20.970585 BFGS: 212 17:49:29 -531.067308 22.018166 BFGS: 213 17:49:29 -532.479713 22.733348 BFGS: 214 17:49:30 -533.901402 23.596913 BFGS: 215 17:49:30 -535.305208 23.911022 BFGS: 216 17:49:31 -536.716102 24.399840 BFGS: 217 17:49:31 -538.120420 24.379958 BFGS: 218 17:49:32 -539.496404 24.068217 BFGS: 219 17:49:32 -540.862362 23.944439 BFGS: 220 17:49:33 -542.146501 22.662515 BFGS: 221 17:49:33 -543.407450 21.918198 BFGS: 222 17:49:33 -544.655987 21.249582 BFGS: 223 17:49:34 -545.857317 19.405348 BFGS: 224 17:49:34 -547.092340 18.943485 BFGS: 225 17:49:34 -548.337821 18.021255 BFGS: 226 17:49:35 -549.629579 17.794933 BFGS: 227 17:49:35 -550.934235 17.575234 BFGS: 228 17:49:36 -552.307964 17.722972 BFGS: 229 17:49:37 -553.672160 17.859184 BFGS: 230 17:49:37 -555.086907 18.087931 BFGS: 231 17:49:38 -556.507204 18.294011 BFGS: 232 17:49:38 -557.945467 18.502672 BFGS: 233 17:49:38 -559.390151 18.621685 BFGS: 234 17:49:39 -560.826805 18.728085 BFGS: 235 17:49:39 -562.251063 18.670995 BFGS: 236 17:49:40 -563.649806 18.628963 BFGS: 237 17:49:40 -565.011101 18.418569 BFGS: 238 17:49:41 -566.347788 18.284898 BFGS: 239 17:49:41 -567.650360 17.991923 BFGS: 240 17:49:42 -568.958690 17.908165 BFGS: 241 17:49:42 -570.254440 17.479650 BFGS: 242 17:49:42 -571.593684 17.379663 BFGS: 243 17:49:43 -572.962686 17.099667 BFGS: 244 17:49:43 -574.397486 16.915253 BFGS: 245 17:49:44 -575.841316 16.705433 BFGS: 246 17:49:44 -577.238046 16.723030 BFGS: 247 17:49:45 -578.572226 16.084708 BFGS: 248 17:49:45 -579.892259 16.465205 BFGS: 249 17:49:46 -581.231657 15.891991 BFGS: 250 17:49:47 -582.627718 16.275010 BFGS: 251 17:49:48 -584.039322 16.056756 BFGS: 252 17:49:48 -585.524794 16.014197 BFGS: 253 17:49:49 -586.997238 15.882616 BFGS: 254 17:49:50 -588.522980 15.686979 BFGS: 255 17:49:50 -590.040057 15.459824 BFGS: 256 17:49:51 -591.571751 15.151670 BFGS: 257 17:49:52 -593.110259 14.915327 BFGS: 258 17:49:53 -594.646894 14.678811 BFGS: 259 17:49:53 -596.207803 14.416335 BFGS: 260 17:49:54 -597.753613 12.790935 BFGS: 261 17:49:54 -599.338876 13.959755 BFGS: 262 17:49:55 -600.940043 11.661650 BFGS: 263 17:49:56 -602.465378 11.670369 BFGS: 264 17:49:56 -603.958135 10.289748 BFGS: 265 17:49:57 -605.303009 8.529103 BFGS: 266 17:49:58 -606.616962 8.760700 BFGS: 267 17:49:58 -607.759548 9.335888 BFGS: 268 17:49:59 -608.908110 9.620215 BFGS: 269 17:49:59 -609.943946 10.301172 BFGS: 270 17:50:00 -610.964875 10.519868 BFGS: 271 17:50:00 -611.941550 10.943793 BFGS: 272 17:50:01 -612.889795 11.123148 BFGS: 273 17:50:02 -613.827005 11.331927 BFGS: 274 17:50:03 -614.727549 11.420662 BFGS: 275 17:50:04 -615.629418 11.355085 BFGS: 276 17:50:04 -616.480191 11.201911 BFGS: 277 17:50:05 -617.329230 10.727752 BFGS: 278 17:50:06 -618.117313 10.569334 BFGS: 279 17:50:07 -618.901055 11.634075 BFGS: 280 17:50:08 -619.625961 12.199402 BFGS: 281 17:50:09 -620.368266 13.093197 BFGS: 282 17:50:10 -621.053877 12.988364 BFGS: 283 17:50:11 -621.759179 13.192574 BFGS: 284 17:50:12 -622.417583 12.432808 BFGS: 285 17:50:13 -623.044495 11.769108 BFGS: 286 17:50:14 -623.645069 10.685521 BFGS: 287 17:50:15 -624.172977 9.736771 BFGS: 288 17:50:16 -624.695774 9.365841 BFGS: 289 17:50:17 -625.172954 9.054467 BFGS: 290 17:50:18 -625.643351 8.857745 BFGS: 291 17:50:19 -626.104007 8.651062 BFGS: 292 17:50:20 -626.567025 8.467487 BFGS: 293 17:50:20 -627.031395 8.294649 BFGS: 294 17:50:21 -627.499421 8.109736 BFGS: 295 17:50:22 -627.967217 8.588527 BFGS: 296 17:50:23 -628.435319 9.019461 BFGS: 297 17:50:23 -628.895920 9.290152 BFGS: 298 17:50:24 -629.355094 9.324695 BFGS: 299 17:50:25 -629.804334 9.108160 BFGS: 300 17:50:25 -630.265430 8.623886 BFGS: 301 17:50:26 -630.709552 7.936656 BFGS: 302 17:50:26 -631.177745 7.125981 BFGS: 303 17:50:27 -631.632827 6.811888 BFGS: 304 17:50:28 -632.116024 6.502967 BFGS: 305 17:50:28 -632.599971 6.185783 BFGS: 306 17:50:29 -633.096120 5.846599 BFGS: 307 17:50:30 -633.602900 5.937680 BFGS: 308 17:50:30 -634.104946 6.063474 BFGS: 309 17:50:31 -634.622624 6.353372 BFGS: 310 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-952.777574 9.817906 BFGS: 1819 18:08:46 -952.980668 9.608632 BFGS: 1820 18:08:46 -953.182011 9.345628 BFGS: 1821 18:08:47 -953.378960 9.190972 BFGS: 1822 18:08:47 -953.574133 9.104157 BFGS: 1823 18:08:48 -953.764467 9.177341 BFGS: 1824 18:08:48 -953.953165 9.230040 BFGS: 1825 18:08:49 -954.136353 9.296347 BFGS: 1826 18:08:49 -954.317998 9.359352 BFGS: 1827 18:08:49 -954.493516 9.410023 BFGS: 1828 18:08:49 -954.666929 9.466982 BFGS: 1829 18:08:49 -954.834223 9.489264 BFGS: 1830 18:08:50 -954.998652 9.527745 BFGS: 1831 18:08:50 -955.157163 9.525072 BFGS: 1832 18:08:50 -955.312086 9.539596 BFGS: 1833 18:08:50 -955.461539 9.516113 BFGS: 1834 18:08:51 -955.607046 9.508436 BFGS: 1835 18:08:51 -955.747595 9.474871 BFGS: 1836 18:08:52 -955.884303 9.453636 BFGS: 1837 18:08:52 -956.017092 9.419214 BFGS: 1838 18:08:52 -956.146268 9.394357 BFGS: 1839 18:08:53 -956.272297 9.370211 BFGS: 1840 18:08:53 -956.395149 9.345892 BFGS: 1841 18:08:53 -956.516015 9.332892 BFGS: 1842 18:08:54 -956.634047 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-967.801121 7.807452 BFGS: 1963 18:09:13 -967.861818 7.735938 BFGS: 1964 18:09:13 -967.922119 7.643397 BFGS: 1965 18:09:14 -967.982063 7.585351 BFGS: 1966 18:09:14 -968.041674 7.484973 BFGS: 1967 18:09:14 -968.100908 7.434325 BFGS: 1968 18:09:14 -968.159890 7.330954 BFGS: 1969 18:09:14 -968.218485 7.288044 BFGS: 1970 18:09:14 -968.276881 7.181379 BFGS: 1971 18:09:15 -968.334866 7.141512 BFGS: 1972 18:09:15 -968.392721 7.036563 BFGS: 1973 18:09:16 -968.450168 6.998516 BFGS: 1974 18:09:16 -968.507556 6.893773 BFGS: 1975 18:09:17 -968.564462 6.861270 BFGS: 1976 18:09:17 -968.621454 6.756929 BFGS: 1977 18:09:17 -968.677940 6.722047 BFGS: 1978 18:09:18 -968.734567 6.624868 BFGS: 1979 18:09:18 -968.790629 6.588372 BFGS: 1980 18:09:18 -968.846813 6.494718 BFGS: 1981 18:09:19 -968.902536 6.455677 BFGS: 1982 18:09:19 -968.958387 6.372421 BFGS: 1983 18:09:19 -969.013838 6.325687 BFGS: 1984 18:09:19 -969.069360 6.252378 BFGS: 1985 18:09:20 -969.124575 6.201477 BFGS: 1986 18:09:20 -969.179844 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-977.292691 5.960644 BFGS: 2109 18:10:03 -977.383780 6.002486 BFGS: 2110 18:10:03 -977.475064 6.044062 BFGS: 2111 18:10:04 -977.566328 6.086429 BFGS: 2112 18:10:04 -977.657734 6.129103 BFGS: 2113 18:10:04 -977.749117 6.172999 BFGS: 2114 18:10:04 -977.840531 6.217220 BFGS: 2115 18:10:05 -977.931891 6.258788 BFGS: 2116 18:10:05 -978.023001 6.701967 BFGS: 2117 18:10:05 -978.115119 6.660232 BFGS: 2118 18:10:06 -978.207512 6.557913 BFGS: 2119 18:10:06 -978.299546 7.058628 BFGS: 2120 18:10:06 -978.392805 7.219786 BFGS: 2121 18:10:07 -978.486091 7.391239 BFGS: 2122 18:10:07 -978.579361 7.568165 BFGS: 2123 18:10:07 -978.672679 7.739958 BFGS: 2124 18:10:07 -978.766079 7.915209 BFGS: 2125 18:10:08 -978.860326 8.094594 BFGS: 2126 18:10:08 -978.954233 8.258435 BFGS: 2127 18:10:08 -979.048242 8.436491 BFGS: 2128 18:10:08 -979.142630 8.605443 BFGS: 2129 18:10:08 -979.236786 8.778658 BFGS: 2130 18:10:09 -979.330825 8.955840 BFGS: 2131 18:10:09 -979.425571 9.134222 BFGS: 2132 18:10:09 -979.520612 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-981.819363 13.335154 BFGS: 2157 18:10:12 -981.911319 13.403511 BFGS: 2158 18:10:12 -982.003017 13.493815 BFGS: 2159 18:10:12 -982.094506 13.560432 BFGS: 2160 18:10:13 -982.185718 13.639323 BFGS: 2161 18:10:13 -982.276721 13.703134 BFGS: 2162 18:10:13 -982.367484 13.779299 BFGS: 2163 18:10:14 -982.458039 13.840904 BFGS: 2164 18:10:14 -982.548410 13.912542 BFGS: 2165 18:10:14 -982.638666 13.971662 BFGS: 2166 18:10:15 -982.728844 14.044221 BFGS: 2167 18:10:15 -982.818891 14.106755 BFGS: 2168 18:10:15 -982.908727 14.171937 BFGS: 2169 18:10:16 -982.998506 14.227050 BFGS: 2170 18:10:16 -983.088137 14.290319 BFGS: 2171 18:10:17 -983.177786 14.346452 BFGS: 2172 18:10:17 -983.267303 14.408371 BFGS: 2173 18:10:17 -983.356866 14.466348 BFGS: 2174 18:10:18 -983.446269 14.531021 BFGS: 2175 18:10:18 -983.535817 14.587001 BFGS: 2176 18:10:19 -983.625311 14.647964 BFGS: 2177 18:10:19 -983.714923 14.706239 BFGS: 2178 18:10:19 -983.804481 14.762200 BFGS: 2179 18:10:20 -983.894128 14.817059 BFGS: 2180 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-1077.982569 0.579667 BFGS: 3332 18:15:29 -1077.982605 0.596981 BFGS: 3333 18:15:29 -1077.982935 0.729452 BFGS: 3334 18:15:30 -1077.983410 0.878993 BFGS: 3335 18:15:30 -1077.984049 0.998731 BFGS: 3336 18:15:30 -1077.984661 1.071126 BFGS: 3337 18:15:31 -1077.985282 1.117038 BFGS: 3338 18:15:31 -1077.985909 1.148492 BFGS: 3339 18:15:31 -1077.986542 1.169052 BFGS: 3340 18:15:31 -1077.987181 1.181934 BFGS: 3341 18:15:32 -1077.987822 1.188680 BFGS: 3342 18:15:32 -1077.988466 1.189038 BFGS: 3343 18:15:33 -1077.989102 1.188673 BFGS: 3344 18:15:33 -1077.989737 1.183057 BFGS: 3345 18:15:33 -1077.990365 1.176867 BFGS: 3346 18:15:34 -1077.990987 1.166752 BFGS: 3347 18:15:34 -1077.991598 1.156677 BFGS: 3348 18:15:34 -1077.992203 1.143353 BFGS: 3349 18:15:34 -1077.992794 1.130906 BFGS: 3350 18:15:35 -1077.993390 1.111782 BFGS: 3351 18:15:35 -1077.993952 1.104443 BFGS: 3352 18:15:35 -1077.994525 1.079028 BFGS: 3353 18:15:35 -1077.995053 1.076248 BFGS: 3354 18:15:36 -1077.995610 1.041435 BFGS: 3355 18:15:36 -1077.996102 1.046184 BFGS: 3356 18:15:36 -1077.996637 1.009511 BFGS: 3357 18:15:36 -1077.997110 1.010127 BFGS: 3358 18:15:37 -1077.997604 0.981373 BFGS: 3359 18:15:37 -1077.998057 0.974885 BFGS: 3360 18:15:37 -1077.998516 0.951336 BFGS: 3361 18:15:37 -1077.998944 0.941712 BFGS: 3362 18:15:37 -1077.999373 0.920209 BFGS: 3363 18:15:37 -1077.999774 0.909583 BFGS: 3364 18:15:37 -1078.000173 0.888480 BFGS: 3365 18:15:37 -1078.000545 0.877943 BFGS: 3366 18:15:38 -1078.000914 0.856774 BFGS: 3367 18:15:38 -1078.001257 0.847846 BFGS: 3368 18:15:38 -1078.001601 0.823243 BFGS: 3369 18:15:38 -1078.001911 0.820426 BFGS: 3370 18:15:38 -1078.002229 0.790594 BFGS: 3371 18:15:38 -1078.002507 0.792722 BFGS: 3372 18:15:38 -1078.002795 0.764799 BFGS: 3373 18:15:38 -1078.003045 0.765995 BFGS: 3374 18:15:38 -1078.003300 0.743899 BFGS: 3375 18:15:38 -1078.003524 0.741384 BFGS: 3376 18:15:39 -1078.003746 0.727036 BFGS: 3377 18:15:39 -1078.003945 0.722926 BFGS: 3378 18:15:39 -1078.004138 0.712479 BFGS: 3379 18:15:39 -1078.004309 0.709367 BFGS: 3380 18:15:39 -1078.004470 0.698868 BFGS: 3381 18:15:39 -1078.004612 0.696665 BFGS: 3382 18:15:39 -1078.004743 0.686889 BFGS: 3383 18:15:39 -1078.004855 0.687691 BFGS: 3384 18:15:39 -1078.004958 0.677369 BFGS: 3385 18:15:39 -1078.005039 0.683129 BFGS: 3386 18:15:39 -1078.005112 0.671031 BFGS: 3387 18:15:40 -1078.005163 0.682562 BFGS: 3388 18:15:40 -1078.005205 0.671447 BFGS: 3389 18:15:40 -1078.005228 0.686532 BFGS: 3390 18:15:40 -1078.005238 0.677073 BFGS: 3391 18:15:40 -1078.005239 0.691074 BFGS: 3392 18:15:40 -1078.005241 0.710669 BFGS: 3393 18:15:40 -1078.005242 0.723467 BFGS: 3394 18:15:40 -1078.005243 0.724336 BFGS: 3395 18:15:40 -1078.005243 0.723535 BFGS: 3396 18:15:40 -1078.005243 0.721804 BFGS: 3397 18:15:40 -1078.005243 0.718821 BFGS: 3398 18:15:41 -1078.005244 0.717496 BFGS: 3399 18:15:41 -1078.005244 0.715953 BFGS: 3400 18:15:41 -1078.005244 0.715925 BFGS: 3401 18:15:41 -1078.005244 0.715885 BFGS: 3402 18:15:41 -1078.005244 0.715976 BFGS: 3403 18:15:41 -1078.005244 0.715818 BFGS: 3404 18:15:42 -1078.005244 0.715514 BFGS: 3405 18:15:42 -1078.005244 0.714664 BFGS: 3406 18:15:42 -1078.005244 0.712982 BFGS: 3407 18:15:42 -1078.005244 0.709872 BFGS: 3408 18:15:43 -1078.005246 0.704400 BFGS: 3409 18:15:43 -1078.005249 0.694928 BFGS: 3410 18:15:43 -1078.005259 0.678955 BFGS: 3411 18:15:43 -1078.005283 0.651948 BFGS: 3412 18:15:44 -1078.005347 0.606891 BFGS: 3413 18:15:44 -1078.005514 0.531487 BFGS: 3414 18:15:44 -1078.005940 0.433123 BFGS: 3415 18:15:44 -1078.006638 0.432091 BFGS: 3416 18:15:45 -1078.007284 0.455519 BFGS: 3417 18:15:45 -1078.007923 0.467949 BFGS: 3418 18:15:45 -1078.008560 0.472876 BFGS: 3419 18:15:46 -1078.009216 0.474823 BFGS: 3420 18:15:46 -1078.009895 0.473475 BFGS: 3421 18:15:46 -1078.010607 0.470304 BFGS: 3422 18:15:46 -1078.011305 0.462657 BFGS: 3423 18:15:47 -1078.012021 0.454093 BFGS: 3424 18:15:47 -1078.012722 0.443635 BFGS: 3425 18:15:48 -1078.013391 0.432464 BFGS: 3426 18:15:48 -1078.014170 0.422299 BFGS: 3427 18:15:49 -1078.014794 0.406666 BFGS: 3428 18:15:49 -1078.015569 0.394564 BFGS: 3429 18:15:49 -1078.016158 0.378413 BFGS: 3430 18:15:50 -1078.016912 0.365118 BFGS: 3431 18:15:50 -1078.017471 0.348127 BFGS: 3432 18:15:50 -1078.018182 0.333649 BFGS: 3433 18:15:51 -1078.018725 0.318025 BFGS: 3434 18:15:51 -1078.019377 0.301451 BFGS: 3435 18:15:51 -1078.019892 0.297268 BFGS: 3436 18:15:51 -1078.020483 0.278050 BFGS: 3437 18:15:51 -1078.020959 0.274644 BFGS: 3438 18:15:51 -1078.021501 0.254160 BFGS: 3439 18:15:52 -1078.021932 0.252134 BFGS: 3440 18:15:52 -1078.022422 0.229859 BFGS: 3441 18:15:52 -1078.022797 0.228624 BFGS: 3442 18:15:53 -1078.023230 0.205014 BFGS: 3443 18:15:53 -1078.023558 0.204183 BFGS: 3444 18:15:53 -1078.023923 0.182613 BFGS: 3445 18:15:54 -1078.024208 0.180210 BFGS: 3446 18:15:54 -1078.024508 0.161034 BFGS: 3447 18:15:54 -1078.024749 0.157515 BFGS: 3448 18:15:55 -1078.024991 0.140597 BFGS: 3449 18:15:55 -1078.025187 0.136202 BFGS: 3450 18:15:56 -1078.025382 0.118290 BFGS: 3451 18:15:56 -1078.025536 0.116105 BFGS: 3452 18:15:56 -1078.025689 0.096992 BFGS: 3453 18:15:57 -1078.025806 0.096967 BFGS: 3454 18:15:57 -1078.025924 0.079534 BFGS: 3455 18:15:57 -1078.026016 0.089588 BFGS: 3456 18:15:57 -1078.026106 0.081102 BFGS: 3457 18:15:57 -1078.026181 0.083829 BFGS: 3458 18:15:58 -1078.026254 0.076126 BFGS: 3459 18:15:58 -1078.026317 0.082327 BFGS: 3460 18:15:58 -1078.026383 0.084191 BFGS: 3461 18:15:59 -1078.026442 0.088762 BFGS: 3462 18:15:59 -1078.026506 0.089040 BFGS: 3463 18:15:59 -1078.026567 0.092034 BFGS: 3464 18:16:00 -1078.026633 0.090347 BFGS: 3465 18:16:00 -1078.026697 0.091165 BFGS: 3466 18:16:01 -1078.026766 0.088582 BFGS: 3467 18:16:01 -1078.026832 0.088682 BFGS: 3468 18:16:01 -1078.026904 0.084518 BFGS: 3469 18:16:02 -1078.026972 0.083152 BFGS: 3470 18:16:02 -1078.027044 0.077747 BFGS: 3471 18:16:02 -1078.027111 0.075195 BFGS: 3472 18:16:03 -1078.027180 0.069581 BFGS: 3473 18:16:03 -1078.027244 0.066787 BFGS: 3474 18:16:04 -1078.027309 0.061805 BFGS: 3475 18:16:04 -1078.027370 0.058674 BFGS: 3476 18:16:05 -1078.027430 0.053443 BFGS: 3477 18:16:05 -1078.027485 0.050771 BFGS: 3478 18:16:05 -1078.027540 0.045129 BFGS: 3479 18:16:06 -1078.027590 0.043880 BFGS: 3480 18:16:06 -1078.027641 0.038647 BFGS: 3481 18:16:06 -1078.027688 0.040252 BFGS: 3482 18:16:07 -1078.027736 0.037933 BFGS: 3483 18:16:07 -1078.027781 0.039509 BFGS: 3484 18:16:07 -1078.027827 0.038418 BFGS: 3485 18:16:08 -1078.027872 0.041023 BFGS: 3486 18:16:08 -1078.027917 0.046935 BFGS: 3487 18:16:09 -1078.027965 0.048622 BFGS: 3488 18:16:09 -1078.028011 0.058650 BFGS: 3489 18:16:09 -1078.028068 0.053862 BFGS: 3490 18:16:10 -1078.028120 0.055714 BFGS: 3491 18:16:10 -1078.028173 0.058800 BFGS: 3492 18:16:10 -1078.028228 0.063016 BFGS: 3493 18:16:11 -1078.028283 0.068687 BFGS: 3494 18:16:11 -1078.028340 0.075619 BFGS: 3495 18:16:11 -1078.028397 0.084444 BFGS: 3496 18:16:12 -1078.028455 0.094055 BFGS: 3497 18:16:12 -1078.028514 0.104034 BFGS: 3498 18:16:12 -1078.028570 0.120689 BFGS: 3499 18:16:13 -1078.028640 0.124322 BFGS: 3500 18:16:13 -1078.028704 0.133695 BFGS: 3501 18:16:13 -1078.028772 0.140801 BFGS: 3502 18:16:14 -1078.028842 0.147097 BFGS: 3503 18:16:14 -1078.028914 0.152775 BFGS: 3504 18:16:14 -1078.028988 0.157947 BFGS: 3505 18:16:15 -1078.029065 0.162681 BFGS: 3506 18:16:15 -1078.029145 0.166993 BFGS: 3507 18:16:15 -1078.029224 0.174862 BFGS: 3508 18:16:15 -1078.029309 0.178699 BFGS: 3509 18:16:16 -1078.029397 0.181023 BFGS: 3510 18:16:16 -1078.029485 0.185021 BFGS: 3511 18:16:17 -1078.029579 0.184297 BFGS: 3512 18:16:17 -1078.029671 0.188176 BFGS: 3513 18:16:17 -1078.029771 0.185430 BFGS: 3514 18:16:18 -1078.029866 0.189864 BFGS: 3515 18:16:18 -1078.029972 0.183470 BFGS: 3516 18:16:18 -1078.030068 0.188200 BFGS: 3517 18:16:19 -1078.030177 0.179474 BFGS: 3518 18:16:19 -1078.030278 0.179868 BFGS: 3519 18:16:19 -1078.030391 0.168513 BFGS: 3520 18:16:20 -1078.030494 0.167864 BFGS: 3521 18:16:20 -1078.030615 0.157969 BFGS: 3522 18:16:20 -1078.030719 0.157552 BFGS: 3523 18:16:21 -1078.030862 0.142662 BFGS: 3524 18:16:21 -1078.030970 0.138923 BFGS: 3525 18:16:21 -1078.031087 0.127151 BFGS: 3526 18:16:21 -1078.031342 0.117589 BFGS: 3527 18:16:22 -1078.031522 0.113825 BFGS: 3528 18:16:22 -1078.031704 0.112194 BFGS: 3529 18:16:22 -1078.031904 0.112953 BFGS: 3530 18:16:23 -1078.032103 0.113618 BFGS: 3531 18:16:23 -1078.032303 0.115301 BFGS: 3532 18:16:24 -1078.032504 0.117037 BFGS: 3533 18:16:24 -1078.032708 0.119118 BFGS: 3534 18:16:24 -1078.032911 0.121249 BFGS: 3535 18:16:24 -1078.033117 0.123724 BFGS: 3536 18:16:24 -1078.033324 0.125925 BFGS: 3537 18:16:24 -1078.033532 0.128166 BFGS: 3538 18:16:24 -1078.033740 0.128865 BFGS: 3539 18:16:24 -1078.033948 0.130935 BFGS: 3540 18:16:25 -1078.034159 0.130670 BFGS: 3541 18:16:25 -1078.034361 0.133563 BFGS: 3542 18:16:25 -1078.034568 0.133702 BFGS: 3543 18:16:25 -1078.034767 0.133879 BFGS: 3544 18:16:25 -1078.034969 0.131937 BFGS: 3545 18:16:25 -1078.035156 0.131950 BFGS: 3546 18:16:25 -1078.035351 0.128310 BFGS: 3547 18:16:25 -1078.035523 0.127130 BFGS: 3548 18:16:25 -1078.035702 0.121967 BFGS: 3549 18:16:25 -1078.035856 0.122029 BFGS: 3550 18:16:26 -1078.036019 0.114805 BFGS: 3551 18:16:26 -1078.036153 0.118359 BFGS: 3552 18:16:26 -1078.036293 0.109496 BFGS: 3553 18:16:26 -1078.036406 0.111196 BFGS: 3554 18:16:26 -1078.036521 0.098469 BFGS: 3555 18:16:27 -1078.036612 0.099673 BFGS: 3556 18:16:27 -1078.036703 0.084339 BFGS: 3557 18:16:27 -1078.036772 0.082678 BFGS: 3558 18:16:28 -1078.036840 0.065874 BFGS: 3559 18:16:28 -1078.036890 0.061861 BFGS: 3560 18:16:28 -1078.036939 0.051568 BFGS: 3561 18:16:29 -1078.036975 0.057141 BFGS: 3562 18:16:29 -1078.037011 0.057844 BFGS: 3563 18:16:29 -1078.037039 0.061304 BFGS: 3564 18:16:30 -1078.037070 0.057873 BFGS: 3565 18:16:30 -1078.037096 0.058527 BFGS: 3566 18:16:30 -1078.037127 0.047764 BFGS: 3567 18:16:31 -1078.037148 0.042084 BFGS: 3568 18:16:31 -1078.037162 0.035168 BFGS: 3569 18:16:31 -1078.037171 0.033920 BFGS: 3570 18:16:32 -1078.037175 0.033944 BFGS: 3571 18:16:32 -1078.037176 0.033861 BFGS: 3572 18:16:33 -1078.037177 0.034111 BFGS: 3573 18:16:33 -1078.037178 0.034397 BFGS: 3574 18:16:33 -1078.037178 0.034483 BFGS: 3575 18:16:33 -1078.037178 0.034526 BFGS: 3576 18:16:34 -1078.037178 0.034621 BFGS: 3577 18:16:34 -1078.037179 0.034678 BFGS: 3578 18:16:34 -1078.037179 0.034800 BFGS: 3579 18:16:34 -1078.037179 0.034791 BFGS: 3580 18:16:35 -1078.037179 0.034802 BFGS: 3581 18:16:35 -1078.037179 0.034713 BFGS: 3582 18:16:35 -1078.037179 0.034683 BFGS: 3583 18:16:36 -1078.037179 0.034648 BFGS: 3584 18:16:36 -1078.037179 0.034651 BFGS: 3585 18:16:36 -1078.037179 0.034662 BFGS: 3586 18:16:37 -1078.037179 0.034692 BFGS: 3587 18:16:37 -1078.037179 0.034702 BFGS: 3588 18:16:37 -1078.037179 0.034736 BFGS: 3589 18:16:38 -1078.037179 0.034740 BFGS: 3590 18:16:38 -1078.037179 0.034750 BFGS: 3591 18:16:38 -1078.037179 0.034757 BFGS: 3592 18:16:39 -1078.037179 0.034766 BFGS: 3593 18:16:39 -1078.037179 0.034774 BFGS: 3594 18:16:39 -1078.037179 0.034781 BFGS: 3595 18:16:40 -1078.037179 0.034784 BFGS: 3596 18:16:40 -1078.037179 0.034773 BFGS: 3597 18:16:40 -1078.037179 0.034739 BFGS: 3598 18:16:40 -1078.037180 0.034659 BFGS: 3599 18:16:41 -1078.037183 0.034515 BFGS: 3600 18:16:41 -1078.037189 0.051731 BFGS: 3601 18:16:41 -1078.037202 0.090955 BFGS: 3602 18:16:42 -1078.037223 0.101794 BFGS: 3603 18:16:42 -1078.037641 0.255342 BFGS: 3604 18:16:42 -1078.038114 0.359162 BFGS: 3605 18:16:43 -1078.038698 0.420154 BFGS: 3606 18:16:43 -1078.039439 0.461121 BFGS: 3607 18:16:43 -1078.040346 0.483156 BFGS: 3608 18:16:43 -1078.041128 0.491974 BFGS: 3609 18:16:43 -1078.042283 0.462267 BFGS: 3610 18:16:43 -1078.043170 0.444512 BFGS: 3611 18:16:44 -1078.044158 0.376771 BFGS: 3612 18:16:44 -1078.044845 0.345344 BFGS: 3613 18:16:45 -1078.045555 0.206088 BFGS: 3614 18:16:45 -1078.045779 0.204422 BFGS: 3615 18:16:46 -1078.046138 0.060541 BFGS: 3616 18:16:46 -1078.046185 0.048711 BFGS: 3617 18:16:46 -1078.046200 0.008958 BFGS: 3618 18:16:46 -1078.046204 0.006705 BFGS: 3619 18:16:47 -1078.046205 0.001300 BFGS: 3620 18:16:47 -1078.046205 0.000522 BFGS: 3621 18:16:47 -1078.046205 0.000204 BFGS: 3622 18:16:47 -1078.046205 0.000101 BFGS: 3623 18:16:47 -1078.046205 0.000042 BFGS: 3624 18:16:47 -1078.046205 0.000014 BFGS: 3625 18:16:47 -1078.046205 0.000003 BFGS: 3626 18:16:47 -1078.046205 0.000001 BFGS: 3627 18:16:47 -1078.046205 0.000001 BFGS: 3628 18:16:47 -1078.046205 0.000000 BFGS: 3629 18:16:47 -1078.046205 0.000000 BFGS: 3630 18:16:48 -1078.046205 0.000000 BFGS: 3631 18:16:48 -1078.046205 0.000000 BFGS: 3632 18:16:48 -1078.046205 0.000000 Minimization converged after 3632 steps. Maximum force component: 2.11320750329226e-09 eV/Angstrom Maximum stress component: 7.66979277970653e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.5191347 0.81905378 0.63778896] [0.4808653 0.18094622 0.36221104] [0.65145481 0.28692711 0.22551917] [0.34854519 0.71307289 0.77448083] [0.26876622 0.39491717 0.42502179] [0.73123378 0.60508283 0.57497821] [0.35489015 0.35504035 0.84267353] [0.64510985 0.64495965 0.15732647] [0.33429825 0.96762756 0.90649314] [0.66570175 0.03237244 0.09350686] [0.66027611 0.9314076 0.29413139] [0.33972389 0.0685924 0.70586861] [0.19986022 0.51722827 0.50692773] [0.80013978 0.48277173 0.49307227] [0.62561084 0.25918224 0.49122695] [0.37438916 0.74081776 0.50877305] [0.76959078 0.20029692 0.97821268] [0.23040922 0.79970308 0.02178732] [0.16773119 0.39564987 0.00446806] [0.83226881 0.60435013 0.99553194] [0.04231558 0.88765295 0.50910057] [0.95768442 0.11234705 0.49089943] [0.68251069 0.18986394 0.47224693] [0.31748931 0.81013606 0.52775307] [0.85041891 0.35440764 0.01328072] [0.14958109 0.64559236 0.98671928] [0.55737334 0.91776337 0.48987376] [0.44262666 0.08223663 0.51012624] [0.91476704 0.39579465 0.50927283] [0.08523296 0.60420535 0.49072717] [0.34304478 0.40930688 0.51917773] [0.65695522 0.59069312 0.48082227] [0.33495797 0.4801634 0.49168928] [0.66504203 0.5198366 0.50831072] [0.76871244 0.93567753 0.99489648] [0.23128756 0.06432247 0.00510352] [0.48015203 0.26994813 0.96484644] [0.51984797 0.73005187 0.03515356] [0.53406132 0.89155103 0.01123496] [0.46593868 0.10844897 0.98876504] [0.60969984 0.52746971 0.01383559] [0.39030016 0.47253029 0.98616441] [0.75555735 0.4323758 0.04838346] [0.24444265 0.5676242 0.95161654] [0.08951096 0.15769012 0.03733309] [0.91048904 0.84230988 0.96266691] [0.87279486 0.10099222 0.53484706] [0.12720514 0.89900778 0.46515294]] cellpar = Cell([[1.9856258037938228, 2.432391090021408, -2.235686075396919], [-2.982083973604013, 0.6603014318366975, 1.2456613833419339], [24.45279084496247, -3.2767065482175473, 37.69588778755325]]) forces = [[-2.52832415e-10 -1.50383849e-10 -1.08224133e-10] [ 2.52832415e-10 1.50383849e-10 1.08224133e-10] [-3.84788484e-11 -4.65954984e-12 -6.23507370e-11] [ 3.84788484e-11 4.65954984e-12 6.23507370e-11] [-7.83014561e-11 -2.36416334e-10 1.06471259e-10] [ 7.83014561e-11 2.36416334e-10 -1.06471259e-10] [-1.02859729e-10 -1.98403107e-10 -9.23424998e-11] [ 1.02859729e-10 1.98403107e-10 9.23424998e-11] [-4.54048954e-11 2.96792110e-11 1.72807103e-10] [ 4.54048954e-11 -2.96792110e-11 -1.72807103e-10] [ 7.01733458e-11 7.12327061e-11 -1.01886797e-10] [-7.01733458e-11 -7.12327061e-11 1.01886797e-10] [ 2.82687968e-10 5.02556405e-10 -2.40263867e-10] [-2.82687968e-10 -5.02556405e-10 2.40263867e-10] [-5.14133974e-10 -6.61142315e-10 8.19134745e-12] [ 5.14133974e-10 6.61142315e-10 -8.19134745e-12] [-1.39328212e-09 -7.80570542e-10 1.68487552e-09] [ 1.39328212e-09 7.80570542e-10 -1.68487552e-09] [-1.73994878e-09 1.29231816e-09 -4.59915524e-12] [ 1.73994878e-09 -1.29231816e-09 4.59915524e-12] [-1.00149455e-09 1.04093546e-09 8.48881868e-11] [ 1.00149455e-09 -1.04093546e-09 -8.48881868e-11] [-5.75868546e-10 3.47551676e-10 5.19554023e-10] [ 5.75868546e-10 -3.47551676e-10 -5.19554023e-10] [ 2.06799856e-09 -5.80149397e-10 1.26933746e-09] [-2.06799856e-09 5.80149397e-10 -1.26933746e-09] [ 1.21500739e-09 -1.42725079e-09 -1.78676117e-11] [-1.21500739e-09 1.42725079e-09 1.78676117e-11] [-1.07988198e-09 1.98955607e-09 -4.29696143e-10] [ 1.07988198e-09 -1.98955607e-09 4.29696143e-10] [ 7.34725293e-10 -3.05070792e-10 -7.53051263e-10] [-7.34725293e-10 3.05070792e-10 7.53051263e-10] [-5.77957438e-10 8.09189641e-10 6.00123434e-11] [ 5.77957438e-10 -8.09189641e-10 -6.00123434e-11] [ 2.11320750e-09 -6.90494446e-10 -3.97764297e-10] [-2.11320750e-09 6.90494446e-10 3.97764297e-10] [-1.97280654e-09 -9.50039881e-10 1.27522555e-09] [ 1.97280654e-09 9.50039881e-10 -1.27522555e-09] [-7.19795302e-10 -1.02854811e-09 1.02757552e-09] [ 7.19795302e-10 1.02854811e-09 -1.02757552e-09] [-7.94913467e-10 -2.55634554e-10 1.19355424e-09] [ 7.94913467e-10 2.55634554e-10 -1.19355424e-09] [ 6.08038577e-10 1.33858412e-09 -1.45204948e-09] [-6.08038577e-10 -1.33858412e-09 1.45204948e-09] [-1.30914765e-09 -1.63702042e-09 -4.16392023e-10] [ 1.30914765e-09 1.63702042e-09 4.16392023e-10] [ 7.89570384e-10 -2.50559364e-11 -1.96646573e-09] [-7.89570384e-10 2.50559364e-11 1.96646573e-09]] stress = [ 5.29931737e-12 -8.81754384e-12 7.66979278e-11 -5.43672987e-12 -1.16000685e-11 -2.51020417e-11] energy per atom = -22.459295931077193 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0