element(s): ['O', 'Ti'] AFLOW prototype label: A7B4_aP22_2_7i_4i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['7.0437', '0.87958033', '1.5489161', '104.9742', '87.4446', '109.1536', '0.10262315', '0.87069429', '0.016130123', '0.28574781', '0.44340703', '0.92274217', '0.49696571', '0.11056999', '0.91153849', '0.60276538', '0.71077027', '0.8357933', '0.80018034', '0.43333098', '0.80453621', '0.99740087', '0.9876442', '0.7494877', '0.15260952', '0.65821592', '0.78977325', '0.91563461', '0.80414119', '0.85833428', '0.36330679', '0.78590709', '0.90970392', '0.51992973', '0.37126511', '0.83704181', '0.013981919', '0.31780342', '0.83624539'] Parameter values for parameter set 1: ['5.7461', '1.2251788', '1.2812864', '62.3033', '70.9042', '75.3119', '0.90340224', '0.034960035', '0.34880716', '0.41597117', '0.12371184', '0.2351778', '0.13882454', '0.15872487', '0.91225933', '0.6610028', '0.26367061', '0.79503249', '0.47467971', '0.32615379', '0.48660351', '0.95353935', '0.39749601', '0.37741941', '0.69120996', '0.45740626', '0.081402254', '0.77631219', '0.15540706', '0.074817353', '0.77713452', '0.11300749', '0.59309379', '0.30021859', '0.42989512', '0.23317095', '0.31250905', '0.39769203', '0.7346547'] Parameter values for parameter set 2: ['5.6586', '1.195384', '2.0951472', '98.15', '86.6621', '105.5247', '0.094947819', '0.84670575', '0.98661931', '0.55806074', '0.81859301', '0.056346683', '0.87276614', '0.53819515', '0.10615909', '0.29595614', '0.42879962', '0.11819207', '0.52752196', '0.19846009', '0.21827623', '0.99576091', '0.036123859', '0.20964443', '0.57235345', '0.73970636', '0.27799887', '0.1920895', '0.12191137', '0.085429436', '0.21043973', '0.64207915', '0.042745562', '0.58934333', '0.48141207', '0.19559846', '0.66361764', '0.96425516', '0.19853512'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.10262315 0.87069429 0.01613012] [0.28574781 0.44340703 0.92274217] [0.49696571 0.11056999 0.91153849] [0.60276538 0.71077027 0.8357933 ] [0.80018034 0.43333098 0.80453621] [0.99740087 0.9876442 0.7494877 ] [0.15260952 0.65821592 0.78977325] [0.91563461 0.80414119 0.85833428] [0.36330679 0.78590709 0.90970392] [0.51992973 0.37126511 0.83704181] [0.01398192 0.31780342 0.83624539]] spacegroup = 2 cell = [[7.0437, 0, 0], [-2.0327544048098, 5.852531911893, 0], [0.48643072461223, -2.8152423344782, 10.529391139012]] ========================================= Step Time Energy fmax BFGS: 0 17:04:34 -6.217589 176.6180 BFGS: 1 17:04:34 -45.683750 76.7180 BFGS: 2 17:04:35 -70.603409 86.6409 BFGS: 3 17:04:35 -86.210035 72.6038 BFGS: 4 17:04:35 -96.676861 71.5234 BFGS: 5 17:04:35 -106.975313 60.2989 BFGS: 6 17:04:35 -116.683631 55.8991 BFGS: 7 17:04:35 -124.975702 46.3529 BFGS: 8 17:04:35 -132.422751 41.0804 BFGS: 9 17:04:35 -138.482534 35.3460 BFGS: 10 17:04:36 -143.530561 31.9550 BFGS: 11 17:04:36 -147.883837 27.0705 BFGS: 12 17:04:36 -151.295565 24.2148 BFGS: 13 17:04:36 -154.034505 22.1915 BFGS: 14 17:04:36 -156.420050 19.7598 BFGS: 15 17:04:36 -158.570856 18.4190 BFGS: 16 17:04:36 -160.570097 16.7173 BFGS: 17 17:04:36 -162.498716 15.3762 BFGS: 18 17:04:36 -164.350357 13.9399 BFGS: 19 17:04:36 -166.128323 12.5812 BFGS: 20 17:04:36 -167.810839 11.1479 BFGS: 21 17:04:36 -169.357242 9.7922 BFGS: 22 17:04:36 -170.763532 8.5163 BFGS: 23 17:04:36 -172.046212 7.3604 BFGS: 24 17:04:36 -173.252924 6.7695 BFGS: 25 17:04:36 -174.431892 6.4983 BFGS: 26 17:04:36 -175.617485 6.2727 BFGS: 27 17:04:36 -176.855583 6.0484 BFGS: 28 17:04:36 -178.219240 6.9502 BFGS: 29 17:04:36 -179.817819 8.4024 BFGS: 30 17:04:36 -181.784416 10.2428 BFGS: 31 17:04:36 -184.236883 12.2823 BFGS: 32 17:04:36 -187.199935 13.6855 BFGS: 33 17:04:36 -190.454171 12.0622 BFGS: 34 17:04:36 -192.950410 11.2016 BFGS: 35 17:04:36 -194.360097 7.4267 BFGS: 36 17:04:36 -195.593978 9.3945 BFGS: 37 17:04:36 -196.966776 11.4328 BFGS: 38 17:04:36 -198.360759 12.8549 BFGS: 39 17:04:37 -199.710692 14.6421 BFGS: 40 17:04:37 -201.021129 16.0807 BFGS: 41 17:04:37 -202.189859 12.3763 BFGS: 42 17:04:37 -202.862010 15.0791 BFGS: 43 17:04:37 -203.861710 11.3814 BFGS: 44 17:04:37 -204.874947 11.7237 BFGS: 45 17:04:37 -205.821655 11.7992 BFGS: 46 17:04:37 -206.754905 12.0192 BFGS: 47 17:04:37 -207.661885 12.2783 BFGS: 48 17:04:37 -208.552958 12.6166 BFGS: 49 17:04:37 -209.424425 12.9553 BFGS: 50 17:04:38 -210.285776 13.2981 BFGS: 51 17:04:38 -211.149009 13.6175 BFGS: 52 17:04:38 -212.037936 13.9269 BFGS: 53 17:04:38 -212.974839 14.2467 BFGS: 54 17:04:38 -213.960843 14.6325 BFGS: 55 17:04:38 -214.953508 15.1171 BFGS: 56 17:04:38 -215.925347 15.6769 BFGS: 57 17:04:39 -216.819904 16.1738 BFGS: 58 17:04:39 -217.784818 16.0251 BFGS: 59 17:04:39 -219.018726 14.5424 BFGS: 60 17:04:39 -220.148399 12.7332 BFGS: 61 17:04:39 -221.108817 11.6809 BFGS: 62 17:04:39 -222.013542 10.8942 BFGS: 63 17:04:39 -222.894998 10.5391 BFGS: 64 17:04:40 -223.785021 10.4383 BFGS: 65 17:04:40 -224.668284 10.4075 BFGS: 66 17:04:40 -225.549055 10.7853 BFGS: 67 17:04:40 -226.417646 11.6284 BFGS: 68 17:04:40 -227.248801 12.1961 BFGS: 69 17:04:40 -228.000319 12.1460 BFGS: 70 17:04:40 -228.649608 11.3760 BFGS: 71 17:04:41 -229.230057 10.2735 BFGS: 72 17:04:41 -229.785585 9.5813 BFGS: 73 17:04:41 -230.313058 9.1514 BFGS: 74 17:04:41 -230.822480 9.1077 BFGS: 75 17:04:41 -231.305908 9.5668 BFGS: 76 17:04:41 -231.767461 9.7885 BFGS: 77 17:04:41 -232.213025 10.2080 BFGS: 78 17:04:42 -232.640985 10.4021 BFGS: 79 17:04:42 -233.066333 10.9117 BFGS: 80 17:04:42 -233.483243 11.0744 BFGS: 81 17:04:42 -233.907334 11.5227 BFGS: 82 17:04:42 -234.335493 11.8027 BFGS: 83 17:04:42 -234.769694 12.1254 BFGS: 84 17:04:42 -235.235234 12.3511 BFGS: 85 17:04:42 -235.781520 12.8628 BFGS: 86 17:04:42 -236.493242 12.9551 BFGS: 87 17:04:42 -237.467477 14.1875 BFGS: 88 17:04:42 -238.549018 12.6970 BFGS: 89 17:04:43 -239.603156 13.3812 BFGS: 90 17:04:43 -240.977974 15.9239 BFGS: 91 17:04:43 -242.579775 15.4045 BFGS: 92 17:04:43 -243.921058 15.1767 BFGS: 93 17:04:43 -245.439959 11.4365 BFGS: 94 17:04:43 -246.801623 14.4059 BFGS: 95 17:04:43 -248.015926 15.5643 BFGS: 96 17:04:44 -249.178284 16.0473 BFGS: 97 17:04:44 -250.327496 15.7190 BFGS: 98 17:04:44 -251.462949 14.9662 BFGS: 99 17:04:44 -252.590518 13.8368 BFGS: 100 17:04:44 -253.710258 12.7394 BFGS: 101 17:04:44 -254.837036 11.8807 BFGS: 102 17:04:44 -255.982861 12.3235 BFGS: 103 17:04:45 -257.164457 14.6488 BFGS: 104 17:04:45 -258.279963 16.2231 BFGS: 105 17:04:45 -259.323934 16.3331 BFGS: 106 17:04:45 -260.245396 16.5574 BFGS: 107 17:04:45 -261.237791 16.3186 BFGS: 108 17:04:45 -262.288206 16.0687 BFGS: 109 17:04:45 -263.355891 14.4242 BFGS: 110 17:04:45 -264.319453 12.8751 BFGS: 111 17:04:46 -265.188317 11.0639 BFGS: 112 17:04:46 -265.941622 9.8658 BFGS: 113 17:04:46 -266.689880 9.1462 BFGS: 114 17:04:46 -267.360839 8.2006 BFGS: 115 17:04:46 -268.097377 7.3462 BFGS: 116 17:04:46 -268.760296 6.3247 BFGS: 117 17:04:46 -269.507236 5.3946 BFGS: 118 17:04:46 -270.212861 4.8008 BFGS: 119 17:04:46 -270.973713 4.4870 BFGS: 120 17:04:46 -271.680359 4.5119 BFGS: 121 17:04:47 -272.414240 4.6024 BFGS: 122 17:04:47 -273.068051 4.4073 BFGS: 123 17:04:47 -273.600657 4.5095 BFGS: 124 17:04:47 -274.092334 4.5616 BFGS: 125 17:04:47 -274.571286 4.5997 BFGS: 126 17:04:47 -275.047480 4.5968 BFGS: 127 17:04:47 -275.529464 4.5918 BFGS: 128 17:04:47 -276.018273 4.5702 BFGS: 129 17:04:47 -276.517662 4.5414 BFGS: 130 17:04:48 -277.027505 4.5018 BFGS: 131 17:04:48 -277.548326 4.8248 BFGS: 132 17:04:48 -278.078082 5.5146 BFGS: 133 17:04:48 -278.614081 6.3129 BFGS: 134 17:04:48 -279.152878 7.1467 BFGS: 135 17:04:48 -279.692194 8.0065 BFGS: 136 17:04:48 -280.226287 8.8661 BFGS: 137 17:04:48 -280.745960 9.6838 BFGS: 138 17:04:48 -281.241058 10.3925 BFGS: 139 17:04:48 -281.713429 10.9176 BFGS: 140 17:04:49 -282.167469 11.2132 BFGS: 141 17:04:49 -282.607510 11.3108 BFGS: 142 17:04:49 -283.047968 11.2784 BFGS: 143 17:04:49 -283.488019 11.1693 BFGS: 144 17:04:49 -283.935003 11.3847 BFGS: 145 17:04:49 -284.373772 11.5865 BFGS: 146 17:04:49 -284.828202 11.6527 BFGS: 147 17:04:49 -285.259741 11.7517 BFGS: 148 17:04:50 -285.705961 11.7254 BFGS: 149 17:04:50 -286.145298 11.6437 BFGS: 150 17:04:50 -286.588926 11.4828 BFGS: 151 17:04:50 -287.033424 11.2211 BFGS: 152 17:04:50 -287.476382 10.8989 BFGS: 153 17:04:50 -287.922511 10.4427 BFGS: 154 17:04:50 -288.361132 9.9393 BFGS: 155 17:04:50 -288.805798 9.2733 BFGS: 156 17:04:50 -289.242540 8.5592 BFGS: 157 17:04:51 -289.689176 8.2555 BFGS: 158 17:04:51 -290.129110 8.0123 BFGS: 159 17:04:51 -290.555827 7.6429 BFGS: 160 17:04:51 -290.975437 7.4544 BFGS: 161 17:04:51 -291.384818 7.0005 BFGS: 162 17:04:51 -291.790511 6.9154 BFGS: 163 17:04:51 -292.192279 6.4346 BFGS: 164 17:04:51 -292.597467 6.3789 BFGS: 165 17:04:51 -292.996183 6.0173 BFGS: 166 17:04:52 -293.391578 5.9257 BFGS: 167 17:04:52 -293.784049 5.6960 BFGS: 168 17:04:52 -294.175734 5.6186 BFGS: 169 17:04:52 -294.566286 5.4951 BFGS: 170 17:04:52 -294.953798 5.4675 BFGS: 171 17:04:52 -295.338129 5.4534 BFGS: 172 17:04:52 -295.716639 5.5216 BFGS: 173 17:04:52 -296.089869 5.7445 BFGS: 174 17:04:52 -296.457355 6.0333 BFGS: 175 17:04:53 -296.818900 6.3039 BFGS: 176 17:04:53 -297.174186 6.5471 BFGS: 177 17:04:53 -297.523542 6.9493 BFGS: 178 17:04:53 -297.866561 7.4777 BFGS: 179 17:04:53 -298.201490 8.0640 BFGS: 180 17:04:53 -298.526250 8.6998 BFGS: 181 17:04:53 -298.838978 9.3390 BFGS: 182 17:04:53 -299.135631 9.9489 BFGS: 183 17:04:53 -299.419025 10.4398 BFGS: 184 17:04:54 -299.694711 10.7726 BFGS: 185 17:04:54 -299.974334 10.8795 BFGS: 186 17:04:54 -300.263430 10.7908 BFGS: 187 17:04:54 -300.560021 10.5009 BFGS: 188 17:04:54 -300.856018 10.1218 BFGS: 189 17:04:54 -301.149615 9.6209 BFGS: 190 17:04:54 -301.434160 9.1506 BFGS: 191 17:04:54 -301.713603 8.5687 BFGS: 192 17:04:55 -301.978982 8.1324 BFGS: 193 17:04:55 -302.243341 7.5128 BFGS: 194 17:04:55 -302.489587 7.1380 BFGS: 195 17:04:55 -302.738799 6.5715 BFGS: 196 17:04:55 -302.974648 6.1481 BFGS: 197 17:04:55 -303.209255 5.6933 BFGS: 198 17:04:55 -303.437102 5.2570 BFGS: 199 17:04:55 -303.662074 4.8527 BFGS: 200 17:04:56 -303.883439 4.4386 BFGS: 201 17:04:56 -304.102124 4.0634 BFGS: 202 17:04:56 -304.318572 3.6731 BFGS: 203 17:04:56 -304.532841 3.6458 BFGS: 204 17:04:56 -304.745575 3.7439 BFGS: 205 17:04:56 -304.956866 3.8469 BFGS: 206 17:04:56 -305.167217 3.9527 BFGS: 207 17:04:57 -305.376742 4.0607 BFGS: 208 17:04:57 -305.585814 4.1730 BFGS: 209 17:04:57 -305.794577 4.2843 BFGS: 210 17:04:57 -306.003049 4.3982 BFGS: 211 17:04:57 -306.211670 4.5130 BFGS: 212 17:04:57 -306.420570 4.6290 BFGS: 213 17:04:57 -306.629629 4.7474 BFGS: 214 17:04:57 -306.838740 4.8670 BFGS: 215 17:04:58 -307.048671 4.9882 BFGS: 216 17:04:58 -307.258964 5.1096 BFGS: 217 17:04:58 -307.469575 5.2335 BFGS: 218 17:04:58 -307.680715 5.3585 BFGS: 219 17:04:58 -307.892563 5.4855 BFGS: 220 17:04:58 -308.104996 5.6137 BFGS: 221 17:04:58 -308.317924 5.7460 BFGS: 222 17:04:58 -308.531216 5.8785 BFGS: 223 17:04:59 -308.745132 6.0130 BFGS: 224 17:04:59 -308.959117 6.1511 BFGS: 225 17:04:59 -309.173705 6.2912 BFGS: 226 17:04:59 -309.388617 6.4352 BFGS: 227 17:04:59 -309.603557 6.5832 BFGS: 228 17:04:59 -309.818548 6.7337 BFGS: 229 17:04:59 -310.033557 6.8881 BFGS: 230 17:04:59 -310.248868 7.0471 BFGS: 231 17:05:00 -310.464156 7.2100 BFGS: 232 17:05:00 -310.679548 7.3746 BFGS: 233 17:05:00 -310.894976 7.5439 BFGS: 234 17:05:00 -311.110882 7.7171 BFGS: 235 17:05:00 -311.327145 7.8958 BFGS: 236 17:05:00 -311.544234 8.0739 BFGS: 237 17:05:00 -311.760621 8.2586 BFGS: 238 17:05:00 -311.973415 8.4551 BFGS: 239 17:05:01 -312.201077 8.5760 BFGS: 240 17:05:01 -312.424313 8.7316 BFGS: 241 17:05:01 -312.647675 9.0077 BFGS: 242 17:05:01 -312.871512 9.4257 BFGS: 243 17:05:01 -313.095690 9.8478 BFGS: 244 17:05:01 -313.319948 10.2749 BFGS: 245 17:05:01 -313.544612 10.7056 BFGS: 246 17:05:01 -313.769495 11.1424 BFGS: 247 17:05:02 -313.994469 11.5835 BFGS: 248 17:05:02 -314.219880 12.0295 BFGS: 249 17:05:02 -314.444949 12.4803 BFGS: 250 17:05:02 -314.669902 12.9317 BFGS: 251 17:05:02 -314.894696 13.3911 BFGS: 252 17:05:02 -315.119264 13.8459 BFGS: 253 17:05:02 -315.342795 14.3104 BFGS: 254 17:05:03 -315.565402 14.7676 BFGS: 255 17:05:03 -315.787104 15.2236 BFGS: 256 17:05:03 -316.007432 15.6827 BFGS: 257 17:05:03 -316.225544 16.1453 BFGS: 258 17:05:03 -316.441487 16.5974 BFGS: 259 17:05:03 -316.654506 17.0458 BFGS: 260 17:05:03 -316.864740 17.4889 BFGS: 261 17:05:04 -317.071237 17.9282 BFGS: 262 17:05:04 -317.274259 18.3535 BFGS: 263 17:05:04 -317.473336 18.7778 BFGS: 264 17:05:04 -317.668511 19.1797 BFGS: 265 17:05:04 -317.859536 19.5809 BFGS: 266 17:05:04 -318.047067 19.9537 BFGS: 267 17:05:04 -318.230954 20.3265 BFGS: 268 17:05:05 -318.411686 20.6670 BFGS: 269 17:05:05 -318.589818 21.0071 BFGS: 270 17:05:05 -318.766552 21.3116 BFGS: 271 17:05:05 -318.941833 21.6213 BFGS: 272 17:05:05 -319.116712 21.8923 BFGS: 273 17:05:05 -319.291390 22.1739 BFGS: 274 17:05:05 -319.466747 22.4091 BFGS: 275 17:05:06 -319.642727 22.6698 BFGS: 276 17:05:06 -319.821009 22.8748 BFGS: 277 17:05:06 -320.000152 23.1198 BFGS: 278 17:05:06 -320.181901 23.3055 BFGS: 279 17:05:06 -320.365629 23.5313 BFGS: 280 17:05:06 -320.552023 23.7026 BFGS: 281 17:05:06 -320.740428 23.9104 BFGS: 282 17:05:07 -320.931309 24.0711 BFGS: 283 17:05:07 -321.124565 24.2639 BFGS: 284 17:05:07 -321.321034 24.4122 BFGS: 285 17:05:07 -321.520025 24.5889 BFGS: 286 17:05:07 -321.721662 24.7205 BFGS: 287 17:05:07 -321.926252 24.8796 BFGS: 288 17:05:07 -322.134465 24.9872 BFGS: 289 17:05:08 -322.346150 25.1253 BFGS: 290 17:05:08 -322.561221 25.1999 BFGS: 291 17:05:08 -322.780114 25.3066 BFGS: 292 17:05:08 -323.003299 25.3354 BFGS: 293 17:05:08 -323.230736 25.3971 BFGS: 294 17:05:08 -323.463981 25.3549 BFGS: 295 17:05:09 -323.701778 25.3553 BFGS: 296 17:05:09 -323.946706 25.2157 BFGS: 297 17:05:09 -324.197436 25.1319 BFGS: 298 17:05:09 -324.455995 24.8678 BFGS: 299 17:05:09 -324.720428 24.6816 BFGS: 300 17:05:09 -324.994760 24.2504 BFGS: 301 17:05:09 -325.274359 23.9465 BFGS: 302 17:05:10 -325.564590 23.3218 BFGS: 303 17:05:10 -325.859081 22.8705 BFGS: 304 17:05:10 -326.165841 22.0298 BFGS: 305 17:05:10 -326.477722 21.3649 BFGS: 306 17:05:10 -326.801721 20.3180 BFGS: 307 17:05:10 -327.132533 19.3648 BFGS: 308 17:05:10 -327.476254 18.1193 BFGS: 309 17:05:11 -327.833288 16.8612 BFGS: 310 17:05:11 -328.211508 15.5042 BFGS: 311 17:05:11 -328.623746 14.0401 BFGS: 312 17:05:11 -329.078178 12.7159 BFGS: 313 17:05:11 -329.590960 11.3725 BFGS: 314 17:05:11 -330.112391 10.6795 BFGS: 315 17:05:11 -330.634389 10.3881 BFGS: 316 17:05:11 -331.162120 10.1829 BFGS: 317 17:05:12 -331.695262 9.9131 BFGS: 318 17:05:12 -332.233634 9.7217 BFGS: 319 17:05:12 -332.777720 10.0128 BFGS: 320 17:05:12 -333.330758 10.3101 BFGS: 321 17:05:12 -333.897224 10.6401 BFGS: 322 17:05:12 -334.485391 10.9598 BFGS: 323 17:05:12 -335.098031 11.3206 BFGS: 324 17:05:13 -335.736688 11.6959 BFGS: 325 17:05:13 -336.396626 12.1014 BFGS: 326 17:05:13 -337.080064 12.5049 BFGS: 327 17:05:13 -337.781121 12.9176 BFGS: 328 17:05:13 -338.509986 13.2770 BFGS: 329 17:05:13 -339.258658 13.5973 BFGS: 330 17:05:13 -339.996508 13.7265 BFGS: 331 17:05:14 -340.714380 13.7618 BFGS: 332 17:05:14 -341.423460 13.4986 BFGS: 333 17:05:14 -342.114201 13.3345 BFGS: 334 17:05:14 -342.819232 12.8507 BFGS: 335 17:05:14 -343.505919 12.6735 BFGS: 336 17:05:14 -344.220346 12.3882 BFGS: 337 17:05:14 -344.921158 12.8329 BFGS: 338 17:05:15 -345.648198 13.4382 BFGS: 339 17:05:15 -346.362963 13.8596 BFGS: 340 17:05:15 -347.094178 14.4311 BFGS: 341 17:05:15 -347.813962 14.8454 BFGS: 342 17:05:15 -348.540604 15.3538 BFGS: 343 17:05:15 -349.256005 15.7408 BFGS: 344 17:05:16 -349.970189 16.1771 BFGS: 345 17:05:16 -350.670289 16.5276 BFGS: 346 17:05:16 -351.361653 16.8846 BFGS: 347 17:05:16 -352.036034 17.1725 BFGS: 348 17:05:16 -352.690940 17.4424 BFGS: 349 17:05:16 -353.311747 17.6452 BFGS: 350 17:05:16 -353.900652 17.8163 BFGS: 351 17:05:16 -354.457532 17.9254 BFGS: 352 17:05:17 -354.985547 17.9979 BFGS: 353 17:05:17 -355.483113 18.0151 BFGS: 354 17:05:17 -355.954824 17.9852 BFGS: 355 17:05:17 -356.398116 17.9096 BFGS: 356 17:05:17 -356.819951 17.7754 BFGS: 357 17:05:17 -357.215584 17.6103 BFGS: 358 17:05:18 -357.595996 17.3649 BFGS: 359 17:05:18 -357.953728 17.1185 BFGS: 360 17:05:18 -358.306288 16.7548 BFGS: 361 17:05:18 -358.639685 16.4382 BFGS: 362 17:05:18 -358.980529 15.9717 BFGS: 363 17:05:18 -359.310068 15.5758 BFGS: 364 17:05:19 -359.654634 15.0679 BFGS: 365 17:05:19 -360.002792 14.5963 BFGS: 366 17:05:19 -360.365823 14.0740 BFGS: 367 17:05:19 -360.739239 13.5769 BFGS: 368 17:05:19 -361.123987 13.0531 BFGS: 369 17:05:19 -361.518649 12.5634 BFGS: 370 17:05:20 -361.918394 12.1482 BFGS: 371 17:05:20 -362.324307 12.0320 BFGS: 372 17:05:20 -362.732722 11.9425 BFGS: 373 17:05:20 -363.145610 11.8218 BFGS: 374 17:05:20 -363.558045 11.7508 BFGS: 375 17:05:20 -363.975855 11.6370 BFGS: 376 17:05:21 -364.396515 11.6320 BFGS: 377 17:05:21 -364.839235 11.5674 BFGS: 378 17:05:21 -365.297614 11.7459 BFGS: 379 17:05:21 -365.801526 11.7941 BFGS: 380 17:05:21 -366.311913 12.2492 BFGS: 381 17:05:21 -366.855635 12.5808 BFGS: 382 17:05:22 -367.383536 13.2356 BFGS: 383 17:05:22 -367.907685 13.8593 BFGS: 384 17:05:22 -368.405829 14.5926 BFGS: 385 17:05:22 -368.874140 15.2341 BFGS: 386 17:05:22 -369.319336 15.8589 BFGS: 387 17:05:22 -369.724842 16.2672 BFGS: 388 17:05:22 -370.123050 16.6695 BFGS: 389 17:05:23 -370.485089 16.7772 BFGS: 390 17:05:23 -370.848856 16.8771 BFGS: 391 17:05:23 -371.193785 16.7582 BFGS: 392 17:05:23 -371.540272 16.5874 BFGS: 393 17:05:23 -371.881871 16.2841 BFGS: 394 17:05:23 -372.225064 15.9239 BFGS: 395 17:05:23 -372.568569 15.4730 BFGS: 396 17:05:23 -372.914374 14.9659 BFGS: 397 17:05:24 -373.263264 14.3931 BFGS: 398 17:05:24 -373.615974 13.7689 BFGS: 399 17:05:24 -373.973025 13.0874 BFGS: 400 17:05:24 -374.334594 12.3599 BFGS: 401 17:05:24 -374.701836 11.5807 BFGS: 402 17:05:24 -375.073952 10.7724 BFGS: 403 17:05:25 -375.452356 9.9271 BFGS: 404 17:05:25 -375.836058 9.0719 BFGS: 405 17:05:25 -376.226184 8.2180 BFGS: 406 17:05:25 -376.618774 7.3977 BFGS: 407 17:05:25 -377.016615 6.6647 BFGS: 408 17:05:26 -377.411473 6.4183 BFGS: 409 17:05:26 -377.810708 6.3227 BFGS: 410 17:05:26 -378.193404 6.1175 BFGS: 411 17:05:26 -378.581292 5.9081 BFGS: 412 17:05:26 -378.932579 6.0057 BFGS: 413 17:05:26 -379.287265 6.5562 BFGS: 414 17:05:27 -379.607764 6.7740 BFGS: 415 17:05:27 -379.922841 7.1961 BFGS: 416 17:05:27 -380.214038 7.3660 BFGS: 417 17:05:27 -380.506674 7.6368 BFGS: 418 17:05:27 -380.788741 7.5274 BFGS: 419 17:05:27 -381.097071 7.5073 BFGS: 420 17:05:28 -381.411477 6.8427 BFGS: 421 17:05:28 -381.755094 6.1933 BFGS: 422 17:05:28 -382.060772 5.6882 BFGS: 423 17:05:28 -382.319658 5.3767 BFGS: 424 17:05:28 -382.539830 4.9373 BFGS: 425 17:05:28 -382.739962 4.2838 BFGS: 426 17:05:29 -382.920224 4.0961 BFGS: 427 17:05:29 -383.084487 4.0478 BFGS: 428 17:05:29 -383.234540 3.9867 BFGS: 429 17:05:29 -383.373185 3.9384 BFGS: 430 17:05:29 -383.503468 3.8774 BFGS: 431 17:05:29 -383.626558 3.8216 BFGS: 432 17:05:30 -383.744279 3.7574 BFGS: 433 17:05:30 -383.856637 3.6936 BFGS: 434 17:05:30 -383.965062 3.6251 BFGS: 435 17:05:30 -384.068838 3.5521 BFGS: 436 17:05:30 -384.169151 3.6794 BFGS: 437 17:05:30 -384.265881 3.8901 BFGS: 438 17:05:31 -384.359939 4.0884 BFGS: 439 17:05:31 -384.451215 4.2451 BFGS: 440 17:05:31 -384.540588 4.3885 BFGS: 441 17:05:31 -384.628261 4.5034 BFGS: 442 17:05:31 -384.715041 4.6092 BFGS: 443 17:05:31 -384.800715 4.7264 BFGS: 444 17:05:32 -384.886050 4.8424 BFGS: 445 17:05:32 -384.971445 4.9519 BFGS: 446 17:05:32 -385.057157 5.0501 BFGS: 447 17:05:32 -385.143345 5.1399 BFGS: 448 17:05:32 -385.230241 5.2202 BFGS: 449 17:05:32 -385.317884 5.2927 BFGS: 450 17:05:32 -385.406381 5.3569 BFGS: 451 17:05:32 -385.495812 5.4138 BFGS: 452 17:05:33 -385.586200 5.4646 BFGS: 453 17:05:33 -385.677442 5.5091 BFGS: 454 17:05:33 -385.769750 5.5480 BFGS: 455 17:05:33 -385.862929 5.5832 BFGS: 456 17:05:33 -385.957080 5.6120 BFGS: 457 17:05:33 -386.052079 5.6390 BFGS: 458 17:05:33 -386.148038 5.6610 BFGS: 459 17:05:34 -386.244705 5.6823 BFGS: 460 17:05:34 -386.342211 5.6984 BFGS: 461 17:05:34 -386.440539 5.7320 BFGS: 462 17:05:34 -386.539687 5.8056 BFGS: 463 17:05:34 -386.639606 5.8831 BFGS: 464 17:05:34 -386.740321 5.9647 BFGS: 465 17:05:34 -386.841750 6.0515 BFGS: 466 17:05:35 -386.943873 6.1438 BFGS: 467 17:05:35 -387.046712 6.2395 BFGS: 468 17:05:35 -387.150572 6.3396 BFGS: 469 17:05:35 -387.255155 6.4446 BFGS: 470 17:05:35 -387.360747 6.5545 BFGS: 471 17:05:35 -387.467302 6.6688 BFGS: 472 17:05:35 -387.574654 6.7876 BFGS: 473 17:05:36 -387.683025 6.9111 BFGS: 474 17:05:36 -387.792303 7.0375 BFGS: 475 17:05:36 -387.902170 7.1651 BFGS: 476 17:05:36 -388.012264 7.2934 BFGS: 477 17:05:36 -388.123988 7.4244 BFGS: 478 17:05:36 -388.235938 7.5556 BFGS: 479 17:05:36 -388.349267 7.6902 BFGS: 480 17:05:37 -388.463884 7.8245 BFGS: 481 17:05:37 -388.579297 7.9601 BFGS: 482 17:05:37 -388.695745 8.0963 BFGS: 483 17:05:37 -388.813256 8.2350 BFGS: 484 17:05:37 -388.931656 8.4186 BFGS: 485 17:05:37 -389.051024 8.6082 BFGS: 486 17:05:37 -389.170983 8.8009 BFGS: 487 17:05:38 -389.291818 8.9892 BFGS: 488 17:05:38 -389.413432 9.1746 BFGS: 489 17:05:38 -389.537072 9.3264 BFGS: 490 17:05:38 -389.662466 9.5990 BFGS: 491 17:05:38 -389.789223 9.8041 BFGS: 492 17:05:38 -389.916539 10.0011 BFGS: 493 17:05:38 -390.044917 10.1930 BFGS: 494 17:05:38 -390.174217 10.3760 BFGS: 495 17:05:39 -390.304573 10.5509 BFGS: 496 17:05:39 -390.436035 10.7187 BFGS: 497 17:05:39 -390.568546 10.8755 BFGS: 498 17:05:39 -390.702520 11.0221 BFGS: 499 17:05:39 -390.837718 11.1572 BFGS: 500 17:05:39 -390.974295 11.2779 BFGS: 501 17:05:39 -391.112132 11.3830 BFGS: 502 17:05:40 -391.251590 11.4750 BFGS: 503 17:05:40 -391.391142 11.5475 BFGS: 504 17:05:40 -391.531354 11.6033 BFGS: 505 17:05:40 -391.671134 11.6454 BFGS: 506 17:05:40 -391.812148 11.6687 BFGS: 507 17:05:40 -391.951856 11.6828 BFGS: 508 17:05:40 -392.093962 11.6692 BFGS: 509 17:05:40 -392.233029 11.6623 BFGS: 510 17:05:41 -392.376189 11.6100 BFGS: 511 17:05:41 -392.514374 11.5861 BFGS: 512 17:05:41 -392.657295 11.4966 BFGS: 513 17:05:41 -392.795331 11.4431 BFGS: 514 17:05:41 -392.936870 11.3207 BFGS: 515 17:05:41 -393.075455 11.2234 BFGS: 516 17:05:41 -393.216946 11.0692 BFGS: 517 17:05:42 -393.357652 10.9236 BFGS: 518 17:05:42 -393.502111 10.7305 BFGS: 519 17:05:42 -393.649128 10.5520 BFGS: 520 17:05:42 -393.802912 10.3373 BFGS: 521 17:05:42 -393.962536 10.1584 BFGS: 522 17:05:42 -394.132280 9.9469 BFGS: 523 17:05:42 -394.310998 9.7845 BFGS: 524 17:05:42 -394.503151 9.5866 BFGS: 525 17:05:43 -394.705709 9.4520 BFGS: 526 17:05:43 -394.924228 9.2662 BFGS: 527 17:05:43 -395.151965 9.1587 BFGS: 528 17:05:43 -395.398236 8.9773 BFGS: 529 17:05:43 -395.650991 8.9076 BFGS: 530 17:05:43 -395.925522 8.7185 BFGS: 531 17:05:43 -396.198325 8.6984 BFGS: 532 17:05:43 -396.497023 8.5127 BFGS: 533 17:05:44 -396.770852 8.5332 BFGS: 534 17:05:44 -397.045638 8.4116 BFGS: 535 17:05:44 -397.300846 8.4399 BFGS: 536 17:05:44 -397.557870 8.4016 BFGS: 537 17:05:44 -397.805178 8.4287 BFGS: 538 17:05:44 -398.056608 8.4461 BFGS: 539 17:05:44 -398.306617 8.4707 BFGS: 540 17:05:44 -398.563384 8.5112 BFGS: 541 17:05:45 -398.822374 8.5304 BFGS: 542 17:05:45 -399.085665 8.5814 BFGS: 543 17:05:45 -399.349313 8.5861 BFGS: 544 17:05:45 -399.609540 8.6486 BFGS: 545 17:05:45 -399.867393 8.6212 BFGS: 546 17:05:45 -400.107332 8.7128 BFGS: 547 17:05:45 -400.323750 8.6386 BFGS: 548 17:05:46 -400.526286 8.8822 BFGS: 549 17:05:46 -400.710155 9.2517 BFGS: 550 17:05:46 -400.900999 9.5220 BFGS: 551 17:05:46 -401.091370 9.6090 BFGS: 552 17:05:46 -401.292465 9.5961 BFGS: 553 17:05:46 -401.495926 9.3548 BFGS: 554 17:05:46 -401.706504 9.0237 BFGS: 555 17:05:46 -401.913231 8.3864 BFGS: 556 17:05:47 -402.122620 7.8550 BFGS: 557 17:05:47 -402.313416 7.7138 BFGS: 558 17:05:47 -402.471224 8.4713 BFGS: 559 17:05:47 -402.574778 8.5035 BFGS: 560 17:05:47 -402.711806 8.1223 BFGS: 561 17:05:47 -402.809711 7.3153 BFGS: 562 17:05:47 -402.882487 6.6743 BFGS: 563 17:05:47 -402.936017 6.1407 BFGS: 564 17:05:48 -402.984549 6.0195 BFGS: 565 17:05:48 -403.023635 6.1466 BFGS: 566 17:05:48 -403.049154 6.3636 BFGS: 567 17:05:48 -403.078992 6.5687 BFGS: 568 17:05:48 -403.105592 6.7134 BFGS: 569 17:05:48 -403.125359 6.7003 BFGS: 570 17:05:48 -403.146745 6.7363 BFGS: 571 17:05:49 -403.180297 6.7036 BFGS: 572 17:05:49 -403.220853 6.7690 BFGS: 573 17:05:49 -403.268754 6.8150 BFGS: 574 17:05:49 -403.318921 6.9521 BFGS: 575 17:05:49 -403.353925 7.0392 BFGS: 576 17:05:49 -403.375185 7.0986 BFGS: 577 17:05:49 -403.394436 7.1069 BFGS: 578 17:05:49 -403.408919 7.1371 BFGS: 579 17:05:50 -403.424036 7.1875 BFGS: 580 17:05:50 -403.440809 7.3384 BFGS: 581 17:05:50 -403.458756 7.5731 BFGS: 582 17:05:50 -403.477779 7.8581 BFGS: 583 17:05:50 -403.498414 8.1673 BFGS: 584 17:05:50 -403.520232 8.4870 BFGS: 585 17:05:50 -403.549266 8.8276 BFGS: 586 17:05:50 -403.588299 9.1841 BFGS: 587 17:05:51 -403.641297 9.5466 BFGS: 588 17:05:51 -403.713418 9.9191 BFGS: 589 17:05:51 -403.811335 10.2948 BFGS: 590 17:05:51 -403.942723 10.6709 BFGS: 591 17:05:51 -404.117319 11.0510 BFGS: 592 17:05:51 -404.346367 11.4395 BFGS: 593 17:05:51 -404.643576 11.8448 BFGS: 594 17:05:51 -405.024404 12.2650 BFGS: 595 17:05:52 -405.507881 12.7095 BFGS: 596 17:05:52 -406.110398 13.1771 BFGS: 597 17:05:52 -406.842867 13.6665 BFGS: 598 17:05:52 -407.681064 14.1618 BFGS: 599 17:05:52 -408.543551 14.6117 BFGS: 600 17:05:52 -409.361656 15.0719 BFGS: 601 17:05:52 -409.981718 15.5844 BFGS: 602 17:05:52 -410.347156 15.8889 BFGS: 603 17:05:53 -410.620913 15.8206 BFGS: 604 17:05:53 -410.887639 15.5501 BFGS: 605 17:05:53 -411.137670 15.3103 BFGS: 606 17:05:53 -411.396848 15.0225 BFGS: 607 17:05:53 -411.656810 14.7402 BFGS: 608 17:05:53 -411.926017 14.4337 BFGS: 609 17:05:53 -412.197700 14.1219 BFGS: 610 17:05:54 -412.478124 13.7947 BFGS: 611 17:05:54 -412.760927 13.4630 BFGS: 612 17:05:54 -413.052198 13.5760 BFGS: 613 17:05:54 -413.345822 13.6189 BFGS: 614 17:05:54 -413.646771 13.7281 BFGS: 615 17:05:54 -413.949782 13.7686 BFGS: 616 17:05:54 -414.258346 13.8660 BFGS: 617 17:05:54 -414.568583 13.9200 BFGS: 618 17:05:55 -414.878835 13.9293 BFGS: 619 17:05:55 -415.192362 13.9677 BFGS: 620 17:05:55 -415.506731 13.9696 BFGS: 621 17:05:55 -415.824916 14.0334 BFGS: 622 17:05:55 -416.142590 14.0169 BFGS: 623 17:05:55 -416.465250 14.2532 BFGS: 624 17:05:55 -416.788316 14.5043 BFGS: 625 17:05:55 -417.110773 14.8532 BFGS: 626 17:05:56 -417.433079 15.2985 BFGS: 627 17:05:56 -417.754586 15.9374 BFGS: 628 17:05:56 -418.074905 16.8332 BFGS: 629 17:05:56 -418.413172 17.9256 BFGS: 630 17:05:56 -418.871104 17.2190 BFGS: 631 17:05:56 -419.247824 17.4111 BFGS: 632 17:05:56 -419.668412 17.4458 BFGS: 633 17:05:56 -420.090977 17.3988 BFGS: 634 17:05:57 -420.527437 17.3783 BFGS: 635 17:05:57 -420.968416 17.2836 BFGS: 636 17:05:57 -421.411960 17.2224 BFGS: 637 17:05:57 -421.859057 17.0199 BFGS: 638 17:05:57 -422.253806 16.7637 BFGS: 639 17:05:57 -422.608161 16.3498 BFGS: 640 17:05:57 -422.904918 15.8915 BFGS: 641 17:05:57 -423.168381 15.4464 BFGS: 642 17:05:58 -423.394559 14.9863 BFGS: 643 17:05:58 -423.599877 14.7380 BFGS: 644 17:05:58 -423.785480 14.3569 BFGS: 645 17:05:58 -423.954594 14.3324 BFGS: 646 17:05:58 -424.114009 13.9853 BFGS: 647 17:05:58 -424.253631 14.0677 BFGS: 648 17:05:58 -424.390253 13.7958 BFGS: 649 17:05:59 -424.506867 13.7353 BFGS: 650 17:05:59 -424.620825 13.6218 BFGS: 651 17:05:59 -424.722267 13.3838 BFGS: 652 17:05:59 -424.820244 13.3511 BFGS: 653 17:05:59 -424.911875 13.0731 BFGS: 654 17:05:59 -425.001370 13.0726 BFGS: 655 17:05:59 -425.088446 12.8352 BFGS: 656 17:06:00 -425.174642 12.8382 BFGS: 657 17:06:00 -425.260551 12.6689 BFGS: 658 17:06:00 -425.346633 12.6604 BFGS: 659 17:06:00 -425.433222 12.5484 BFGS: 660 17:06:00 -425.520455 12.5287 BFGS: 661 17:06:00 -425.608583 12.4501 BFGS: 662 17:06:00 -425.697018 12.4212 BFGS: 663 17:06:00 -425.786064 12.3686 BFGS: 664 17:06:01 -425.875494 12.3387 BFGS: 665 17:06:01 -425.965222 12.2937 BFGS: 666 17:06:01 -426.054892 12.2634 BFGS: 667 17:06:01 -426.144699 12.2211 BFGS: 668 17:06:01 -426.234232 12.1903 BFGS: 669 17:06:01 -426.323681 12.1570 BFGS: 670 17:06:01 -426.412903 12.1256 BFGS: 671 17:06:02 -426.501975 12.0985 BFGS: 672 17:06:02 -426.590756 12.0778 BFGS: 673 17:06:02 -426.679580 12.0539 BFGS: 674 17:06:02 -426.768293 12.0345 BFGS: 675 17:06:02 -426.857244 12.0198 BFGS: 676 17:06:02 -426.946106 11.9875 BFGS: 677 17:06:02 -427.035512 11.9656 BFGS: 678 17:06:03 -427.125202 11.9270 BFGS: 679 17:06:03 -427.215447 11.8999 BFGS: 680 17:06:03 -427.306084 11.8520 BFGS: 681 17:06:03 -427.397628 11.8180 BFGS: 682 17:06:03 -427.489730 11.7596 BFGS: 683 17:06:03 -427.583007 11.7192 BFGS: 684 17:06:03 -427.676923 11.6526 BFGS: 685 17:06:03 -427.772154 11.6035 BFGS: 686 17:06:04 -427.868067 11.5238 BFGS: 687 17:06:04 -427.965375 11.4666 BFGS: 688 17:06:04 -428.063458 11.3740 BFGS: 689 17:06:04 -428.162697 11.3098 BFGS: 690 17:06:04 -428.262928 11.2115 BFGS: 691 17:06:04 -428.364659 11.1405 BFGS: 692 17:06:04 -428.467523 11.0349 BFGS: 693 17:06:04 -428.571566 10.9554 BFGS: 694 17:06:05 -428.676861 10.8367 BFGS: 695 17:06:05 -428.783468 10.7475 BFGS: 696 17:06:05 -428.891232 10.6180 BFGS: 697 17:06:05 -428.999944 10.5155 BFGS: 698 17:06:05 -429.110105 10.3705 BFGS: 699 17:06:05 -429.221130 10.2548 BFGS: 700 17:06:05 -429.334043 10.0896 BFGS: 701 17:06:06 -429.447571 9.9558 BFGS: 702 17:06:06 -429.563189 9.7661 BFGS: 703 17:06:06 -429.679761 9.6139 BFGS: 704 17:06:06 -429.799041 9.3929 BFGS: 705 17:06:06 -429.919385 9.2138 BFGS: 706 17:06:06 -430.042885 8.9615 BFGS: 707 17:06:06 -430.168330 8.7517 BFGS: 708 17:06:07 -430.297387 8.4701 BFGS: 709 17:06:07 -430.428504 8.2250 BFGS: 710 17:06:07 -430.563185 7.9110 BFGS: 711 17:06:07 -430.695752 7.6427 BFGS: 712 17:06:07 -430.822994 7.3366 BFGS: 713 17:06:07 -430.943876 7.0844 BFGS: 714 17:06:07 -431.059690 6.8019 BFGS: 715 17:06:07 -431.169355 6.5758 BFGS: 716 17:06:08 -431.273990 6.3220 BFGS: 717 17:06:08 -431.372621 6.1246 BFGS: 718 17:06:08 -431.466297 5.9004 BFGS: 719 17:06:08 -431.554215 5.7334 BFGS: 720 17:06:08 -431.637831 5.5608 BFGS: 721 17:06:08 -431.716377 5.4899 BFGS: 722 17:06:08 -431.791411 5.4110 BFGS: 723 17:06:08 -431.862416 5.3084 BFGS: 724 17:06:09 -431.931245 5.1959 BFGS: 725 17:06:09 -431.997259 5.0689 BFGS: 726 17:06:09 -432.062417 4.9172 BFGS: 727 17:06:09 -432.126217 4.7616 BFGS: 728 17:06:09 -432.190673 4.5780 BFGS: 729 17:06:09 -432.255182 4.3883 BFGS: 730 17:06:09 -432.321815 4.2269 BFGS: 731 17:06:10 -432.389460 4.3565 BFGS: 732 17:06:10 -432.460303 4.4555 BFGS: 733 17:06:10 -432.533317 4.5368 BFGS: 734 17:06:10 -432.607257 4.5717 BFGS: 735 17:06:10 -432.678277 4.5765 BFGS: 736 17:06:10 -432.751417 4.5302 BFGS: 737 17:06:10 -432.827413 4.5326 BFGS: 738 17:06:10 -432.909669 4.5777 BFGS: 739 17:06:11 -433.001708 4.6087 BFGS: 740 17:06:11 -433.109188 4.5815 BFGS: 741 17:06:11 -433.213094 4.5428 BFGS: 742 17:06:11 -433.309979 4.5061 BFGS: 743 17:06:11 -433.399821 4.5137 BFGS: 744 17:06:11 -433.483084 4.5754 BFGS: 745 17:06:11 -433.560421 4.7231 BFGS: 746 17:06:12 -433.633007 5.1227 BFGS: 747 17:06:12 -433.701383 5.4637 BFGS: 748 17:06:12 -433.766762 5.7858 BFGS: 749 17:06:12 -433.829316 6.0688 BFGS: 750 17:06:12 -433.889868 6.3350 BFGS: 751 17:06:12 -433.948579 6.5785 BFGS: 752 17:06:12 -434.006130 6.8045 BFGS: 753 17:06:12 -434.062557 7.0158 BFGS: 754 17:06:13 -434.118205 7.2134 BFGS: 755 17:06:13 -434.173098 7.3961 BFGS: 756 17:06:13 -434.227955 7.5656 BFGS: 757 17:06:13 -434.282807 7.7206 BFGS: 758 17:06:13 -434.337452 7.8618 BFGS: 759 17:06:13 -434.392072 7.9915 BFGS: 760 17:06:13 -434.446917 8.1072 BFGS: 761 17:06:14 -434.501657 8.2084 BFGS: 762 17:06:14 -434.556970 8.2919 BFGS: 763 17:06:14 -434.612573 8.3633 BFGS: 764 17:06:14 -434.667964 8.4214 BFGS: 765 17:06:14 -434.723503 8.4613 BFGS: 766 17:06:14 -434.779472 8.5204 BFGS: 767 17:06:14 -434.835397 8.5895 BFGS: 768 17:06:15 -434.891396 8.6371 BFGS: 769 17:06:15 -434.946417 8.6656 BFGS: 770 17:06:15 -435.001538 8.6674 BFGS: 771 17:06:15 -435.056232 8.6394 BFGS: 772 17:06:15 -435.110038 8.5803 BFGS: 773 17:06:15 -435.163363 8.4806 BFGS: 774 17:06:15 -435.215321 8.3390 BFGS: 775 17:06:15 -435.266010 8.1461 BFGS: 776 17:06:15 -435.315364 7.8901 BFGS: 777 17:06:16 -435.364740 7.5532 BFGS: 778 17:06:16 -435.412064 7.2072 BFGS: 779 17:06:16 -435.461283 7.1351 BFGS: 780 17:06:16 -435.522270 7.0989 BFGS: 781 17:06:16 -435.599355 7.6741 BFGS: 782 17:06:16 -435.693914 7.8087 BFGS: 783 17:06:16 -435.806114 9.0223 BFGS: 784 17:06:16 -435.881840 9.7413 BFGS: 785 17:06:17 -435.948651 9.8185 BFGS: 786 17:06:17 -435.989121 9.7839 BFGS: 787 17:06:17 -436.025792 9.6526 BFGS: 788 17:06:17 -436.054403 9.5406 BFGS: 789 17:06:17 -436.087276 9.2976 BFGS: 790 17:06:17 -436.117050 9.1776 BFGS: 791 17:06:17 -436.151467 8.7636 BFGS: 792 17:06:17 -436.179190 8.8012 BFGS: 793 17:06:18 -436.198778 8.3460 BFGS: 794 17:06:18 -436.221662 8.6277 BFGS: 795 17:06:18 -436.241300 8.4670 BFGS: 796 17:06:18 -436.283040 8.5717 BFGS: 797 17:06:18 -436.312016 8.5044 BFGS: 798 17:06:18 -436.357224 8.3981 BFGS: 799 17:06:18 -436.399001 8.3721 BFGS: 800 17:06:18 -436.438597 8.5286 BFGS: 801 17:06:19 -436.477414 8.6826 BFGS: 802 17:06:19 -436.511536 8.8410 BFGS: 803 17:06:19 -436.541251 9.0029 BFGS: 804 17:06:19 -436.566997 9.1722 BFGS: 805 17:06:19 -436.592455 9.3408 BFGS: 806 17:06:19 -436.619396 9.5123 BFGS: 807 17:06:19 -436.647288 9.6626 BFGS: 808 17:06:19 -436.676913 9.8014 BFGS: 809 17:06:20 -436.707047 9.9244 BFGS: 810 17:06:20 -436.737761 10.0338 BFGS: 811 17:06:20 -436.767828 10.1305 BFGS: 812 17:06:20 -436.796884 10.2105 BFGS: 813 17:06:20 -436.825253 10.2738 BFGS: 814 17:06:20 -436.853558 10.3129 BFGS: 815 17:06:20 -436.881986 10.3203 BFGS: 816 17:06:20 -436.910200 10.2908 BFGS: 817 17:06:21 -436.938665 10.2392 BFGS: 818 17:06:21 -436.965903 10.2391 BFGS: 819 17:06:21 -436.990227 10.3237 BFGS: 820 17:06:21 -437.009188 10.4320 BFGS: 821 17:06:21 -437.025387 10.5410 BFGS: 822 17:06:21 -437.040066 10.6426 BFGS: 823 17:06:21 -437.053096 10.7383 BFGS: 824 17:06:22 -437.064835 10.8201 BFGS: 825 17:06:22 -437.074514 10.8991 BFGS: 826 17:06:22 -437.082480 10.9605 BFGS: 827 17:06:22 -437.087693 11.0361 BFGS: 828 17:06:22 -437.090387 11.0289 BFGS: 829 17:06:22 -437.093206 11.0440 BFGS: 830 17:06:22 -437.095473 11.0347 BFGS: 831 17:06:22 -437.096741 11.0272 BFGS: 832 17:06:22 -437.098005 11.0374 BFGS: 833 17:06:23 -437.099027 11.0618 BFGS: 834 17:06:23 -437.099963 11.0966 BFGS: 835 17:06:23 -437.100643 11.1212 BFGS: 836 17:06:23 -437.101186 11.1310 BFGS: 837 17:06:23 -437.101594 11.1264 BFGS: 838 17:06:23 -437.101892 11.1124 BFGS: 839 17:06:23 -437.102106 11.0996 BFGS: 840 17:06:24 -437.102251 11.0904 BFGS: 841 17:06:24 -437.102357 11.0918 BFGS: 842 17:06:24 -437.102453 11.0972 BFGS: 843 17:06:24 -437.102530 11.1044 BFGS: 844 17:06:24 -437.102599 11.1085 BFGS: 845 17:06:24 -437.102653 11.1078 BFGS: 846 17:06:24 -437.102698 11.1017 BFGS: 847 17:06:24 -437.102739 11.0907 BFGS: 848 17:06:25 -437.102766 11.0813 BFGS: 849 17:06:25 -437.102786 11.0739 BFGS: 850 17:06:25 -437.102799 11.0704 BFGS: 851 17:06:25 -437.102807 11.0686 BFGS: 852 17:06:25 -437.102812 11.0677 BFGS: 853 17:06:25 -437.102816 11.0666 BFGS: 854 17:06:25 -437.102818 11.0656 BFGS: 855 17:06:25 -437.102819 11.0641 BFGS: 856 17:06:26 -437.102820 11.0634 BFGS: 857 17:06:26 -437.102820 11.0626 BFGS: 858 17:06:26 -437.102820 11.0626 BFGS: 859 17:06:26 -437.102821 11.0630 BFGS: 860 17:06:26 -437.102821 11.0632 BFGS: 861 17:06:26 -437.102821 11.0635 BFGS: 862 17:06:26 -437.102821 11.0635 BFGS: 863 17:06:26 -437.102821 11.0637 BFGS: 864 17:06:26 -437.102821 11.0639 BFGS: 865 17:06:27 -437.102821 11.0642 BFGS: 866 17:06:27 -437.102822 11.0647 BFGS: 867 17:06:27 -437.102824 11.0653 BFGS: 868 17:06:27 -437.102828 11.0663 BFGS: 869 17:06:27 -437.102841 11.0675 BFGS: 870 17:06:27 -437.102872 11.0683 BFGS: 871 17:06:27 -437.102949 11.0666 BFGS: 872 17:06:27 -437.103145 11.0557 BFGS: 873 17:06:28 -437.103393 11.0346 BFGS: 874 17:06:28 -437.103685 11.0083 BFGS: 875 17:06:28 -437.103945 10.9853 BFGS: 876 17:06:28 -437.104360 10.9417 BFGS: 877 17:06:28 -437.104750 10.9107 BFGS: 878 17:06:28 -437.105127 10.8771 BFGS: 879 17:06:28 -437.105578 10.8370 BFGS: 880 17:06:28 -437.106067 10.7960 BFGS: 881 17:06:29 -437.106663 10.7516 BFGS: 882 17:06:29 -437.107230 10.7030 BFGS: 883 17:06:29 -437.107774 10.6532 BFGS: 884 17:06:29 -437.108289 10.5848 BFGS: 885 17:06:29 -437.102369 10.6726 BFGS: 886 17:06:29 -437.108257 10.5154 BFGS: 887 17:06:29 -437.109622 10.3804 BFGS: 888 17:06:29 -437.109751 10.3557 BFGS: 889 17:06:30 -437.109909 10.2835 BFGS: 890 17:06:30 -437.109979 10.2442 BFGS: 891 17:06:30 -437.110025 10.2225 BFGS: 892 17:06:30 -437.110037 10.1744 BFGS: 893 17:06:30 -437.110060 10.1981 BFGS: 894 17:06:30 -437.110069 10.2071 BFGS: 895 17:06:30 -437.110074 10.2151 BFGS: 896 17:06:30 -437.110075 10.2148 BFGS: 897 17:06:31 -437.110076 10.2122 BFGS: 898 17:06:31 -437.110079 10.2094 BFGS: 899 17:06:31 -437.110086 10.2032 BFGS: 900 17:06:31 -437.110102 10.1946 BFGS: 901 17:06:31 -437.110147 10.1792 BFGS: 902 17:06:31 -437.110258 10.1547 BFGS: 903 17:06:31 -437.110563 10.1109 BFGS: 904 17:06:31 -437.111158 10.0323 BFGS: 905 17:06:32 -437.112082 9.9553 BFGS: 906 17:06:32 -437.113215 9.8782 BFGS: 907 17:06:32 -437.114691 9.8054 BFGS: 908 17:06:32 -437.116941 9.7407 BFGS: 909 17:06:32 -437.119556 9.6783 BFGS: 910 17:06:32 -437.123347 9.6281 BFGS: 911 17:06:32 -437.127413 9.5825 BFGS: 912 17:06:32 -437.133783 9.5615 BFGS: 913 17:06:33 -437.139089 9.5289 BFGS: 914 17:06:33 -437.148281 9.5409 BFGS: 915 17:06:33 -437.155869 9.5347 BFGS: 916 17:06:33 -437.166094 9.5805 BFGS: 917 17:06:33 -437.175501 9.6053 BFGS: 918 17:06:33 -437.186056 9.6638 BFGS: 919 17:06:33 -437.195461 9.6954 BFGS: 920 17:06:34 -437.205705 9.7655 BFGS: 921 17:06:34 -437.214143 9.8058 BFGS: 922 17:06:34 -437.222701 9.9051 BFGS: 923 17:06:34 -437.227365 9.8928 BFGS: 924 17:06:34 -437.229964 9.9478 BFGS: 925 17:06:34 -437.231948 9.9043 BFGS: 926 17:06:34 -437.233133 9.8552 BFGS: 927 17:06:34 -437.233756 9.8121 BFGS: 928 17:06:35 -437.234027 9.7851 BFGS: 929 17:06:35 -437.234155 9.7634 BFGS: 930 17:06:35 -437.234200 9.7573 BFGS: 931 17:06:35 -437.234297 9.7468 BFGS: 932 17:06:35 -437.234350 9.7440 BFGS: 933 17:06:35 -437.234559 9.7433 BFGS: 934 17:06:35 -437.234924 9.7447 BFGS: 935 17:06:35 -437.235901 9.7511 BFGS: 936 17:06:35 -437.238068 9.7575 BFGS: 937 17:06:36 -437.243560 9.7704 BFGS: 938 17:06:36 -437.254209 9.7587 BFGS: 939 17:06:36 -437.267086 9.7371 BFGS: 940 17:06:36 -437.280280 9.7012 BFGS: 941 17:06:36 -437.293415 9.6595 BFGS: 942 17:06:36 -437.303962 9.6090 BFGS: 943 17:06:36 -437.312632 9.5576 BFGS: 944 17:06:36 -437.318273 9.5025 BFGS: 945 17:06:37 -437.321789 9.4465 BFGS: 946 17:06:37 -437.323195 9.3896 BFGS: 947 17:06:37 -437.323367 9.3761 BFGS: 948 17:06:37 -437.323474 9.3674 BFGS: 949 17:06:37 -437.323528 9.3645 BFGS: 950 17:06:37 -437.323560 9.3647 BFGS: 951 17:06:37 -437.323575 9.3650 BFGS: 952 17:06:37 -437.323584 9.3686 BFGS: 953 17:06:38 -437.323585 9.3676 BFGS: 954 17:06:38 -437.323586 9.3685 BFGS: 955 17:06:38 -437.323586 9.3688 BFGS: 956 17:06:38 -437.323587 9.3694 BFGS: 957 17:06:38 -437.323587 9.3696 BFGS: 958 17:06:38 -437.323587 9.3696 BFGS: 959 17:06:38 -437.323587 9.3696 BFGS: 960 17:06:38 -437.323587 9.3694 BFGS: 961 17:06:39 -437.323587 9.3694 BFGS: 962 17:06:39 -437.323587 9.3692 BFGS: 963 17:06:39 -437.323587 9.3692 BFGS: 964 17:06:39 -437.323587 9.3691 BFGS: 965 17:06:39 -437.323587 9.3689 BFGS: 966 17:06:39 -437.323587 9.3687 BFGS: 967 17:06:39 -437.323587 9.3684 BFGS: 968 17:06:39 -437.323587 9.3679 BFGS: 969 17:06:40 -437.323587 9.3672 BFGS: 970 17:06:40 -437.323588 9.3660 BFGS: 971 17:06:40 -437.323591 9.3641 BFGS: 972 17:06:40 -437.323599 9.3610 BFGS: 973 17:06:40 -437.323618 9.3562 BFGS: 974 17:06:40 -437.323669 9.3483 BFGS: 975 17:06:40 -437.323804 9.3355 BFGS: 976 17:06:41 -437.324155 9.3147 BFGS: 977 17:06:41 -437.325074 9.2804 BFGS: 978 17:06:41 -437.327489 9.2241 BFGS: 979 17:06:41 -437.333807 9.1263 BFGS: 980 17:06:41 -437.350061 8.9582 BFGS: 981 17:06:41 -437.383879 8.7293 BFGS: 982 17:06:41 -437.437227 8.4816 BFGS: 983 17:06:41 -437.506885 8.2476 BFGS: 984 17:06:41 -437.593705 8.0173 BFGS: 985 17:06:42 -437.695580 7.7922 BFGS: 986 17:06:42 -437.795470 7.6085 BFGS: 987 17:06:42 -437.897365 7.4425 BFGS: 988 17:06:42 -437.991258 7.3104 BFGS: 989 17:06:42 -438.087641 7.1861 BFGS: 990 17:06:42 -438.179573 7.0785 BFGS: 991 17:06:42 -438.269330 6.9855 BFGS: 992 17:06:42 -438.357417 6.8973 BFGS: 993 17:06:43 -438.438090 6.8280 BFGS: 994 17:06:43 -438.524887 6.7510 BFGS: 995 17:06:43 -438.605429 6.6863 BFGS: 996 17:06:43 -438.688159 6.6190 BFGS: 997 17:06:43 -438.765812 6.5626 BFGS: 998 17:06:43 -438.845633 6.5034 BFGS: 999 17:06:43 -438.923581 6.4483 BFGS: 1000 17:06:43 -438.998098 6.3999 BFGS: 1001 17:06:44 -439.072250 6.3489 BFGS: 1002 17:06:44 -439.143454 6.3029 BFGS: 1003 17:06:44 -439.217529 6.2521 BFGS: 1004 17:06:44 -439.288845 6.2036 BFGS: 1005 17:06:44 -439.361733 6.1564 BFGS: 1006 17:06:44 -439.435077 6.1076 BFGS: 1007 17:06:44 -439.504223 6.0639 BFGS: 1008 17:06:44 -439.576974 6.0123 BFGS: 1009 17:06:45 -439.646628 5.9657 BFGS: 1010 17:06:45 -439.722948 5.9113 BFGS: 1011 17:06:45 -439.790464 5.8649 BFGS: 1012 17:06:45 -439.874343 5.7933 BFGS: 1013 17:06:45 -439.942499 5.7456 BFGS: 1014 17:06:45 -440.025457 5.6735 BFGS: 1015 17:06:45 -440.100550 5.6138 BFGS: 1016 17:06:45 -440.179769 5.5484 BFGS: 1017 17:06:46 -440.259602 5.4783 BFGS: 1018 17:06:46 -440.338607 5.4093 BFGS: 1019 17:06:46 -440.422711 5.3293 BFGS: 1020 17:06:46 -440.504308 5.2517 BFGS: 1021 17:06:46 -440.589981 5.1640 BFGS: 1022 17:06:46 -440.674298 5.0768 BFGS: 1023 17:06:46 -440.759016 4.9882 BFGS: 1024 17:06:46 -440.845500 4.8909 BFGS: 1025 17:06:46 -440.927590 4.7992 BFGS: 1026 17:06:47 -441.020158 4.6843 BFGS: 1027 17:06:47 -441.098373 4.5939 BFGS: 1028 17:06:47 -441.195681 4.4617 BFGS: 1029 17:06:47 -441.272459 4.3638 BFGS: 1030 17:06:47 -441.367885 4.2252 BFGS: 1031 17:06:47 -441.442127 4.1199 BFGS: 1032 17:06:47 -441.537655 3.9695 BFGS: 1033 17:06:47 -441.610064 3.8531 BFGS: 1034 17:06:48 -441.699082 3.7044 BFGS: 1035 17:06:48 -441.772736 3.5711 BFGS: 1036 17:06:48 -441.852747 3.4156 BFGS: 1037 17:06:48 -441.925475 3.2699 BFGS: 1038 17:06:48 -441.998378 3.1095 BFGS: 1039 17:06:48 -442.067209 2.9512 BFGS: 1040 17:06:48 -442.132966 2.7809 BFGS: 1041 17:06:48 -442.195488 2.6156 BFGS: 1042 17:06:49 -442.252489 2.4330 BFGS: 1043 17:06:49 -442.307606 2.2635 BFGS: 1044 17:06:49 -442.354467 2.0675 BFGS: 1045 17:06:49 -442.397659 1.8999 BFGS: 1046 17:06:49 -442.433031 1.7086 BFGS: 1047 17:06:49 -442.460390 1.5826 BFGS: 1048 17:06:49 -442.485102 1.5970 BFGS: 1049 17:06:50 -442.496509 1.4519 BFGS: 1050 17:06:50 -442.503037 1.4870 BFGS: 1051 17:06:50 -442.504935 1.3602 BFGS: 1052 17:06:50 -442.507094 1.2819 BFGS: 1053 17:06:50 -442.511875 1.1955 BFGS: 1054 17:06:50 -442.514914 1.1060 BFGS: 1055 17:06:50 -442.515728 1.1894 BFGS: 1056 17:06:50 -442.516256 1.1820 BFGS: 1057 17:06:51 -442.516710 1.2216 BFGS: 1058 17:06:51 -442.517194 1.2673 BFGS: 1059 17:06:51 -442.517384 1.3010 BFGS: 1060 17:06:51 -442.517568 1.3096 BFGS: 1061 17:06:51 -442.517655 1.3301 BFGS: 1062 17:06:51 -442.517735 1.3323 BFGS: 1063 17:06:51 -442.517794 1.3292 BFGS: 1064 17:06:51 -442.517849 1.3355 BFGS: 1065 17:06:52 -442.517881 1.3318 BFGS: 1066 17:06:52 -442.517903 1.3410 BFGS: 1067 17:06:52 -442.517916 1.3443 BFGS: 1068 17:06:52 -442.517925 1.3529 BFGS: 1069 17:06:52 -442.517930 1.3567 BFGS: 1070 17:06:52 -442.517933 1.3607 BFGS: 1071 17:06:52 -442.517934 1.3618 BFGS: 1072 17:06:52 -442.517935 1.3624 BFGS: 1073 17:06:53 -442.517936 1.3623 BFGS: 1074 17:06:53 -442.517936 1.3620 BFGS: 1075 17:06:53 -442.517936 1.3620 BFGS: 1076 17:06:53 -442.517936 1.3620 BFGS: 1077 17:06:53 -442.517936 1.3621 BFGS: 1078 17:06:53 -442.517936 1.3622 BFGS: 1079 17:06:53 -442.517936 1.3623 BFGS: 1080 17:06:54 -442.517936 1.3625 BFGS: 1081 17:06:54 -442.517936 1.3626 BFGS: 1082 17:06:54 -442.517936 1.3628 BFGS: 1083 17:06:54 -442.517936 1.3629 BFGS: 1084 17:06:54 -442.517937 1.3631 BFGS: 1085 17:06:54 -442.517938 1.3632 BFGS: 1086 17:06:54 -442.517940 1.3633 BFGS: 1087 17:06:54 -442.517945 1.3632 BFGS: 1088 17:06:55 -442.517959 1.3629 BFGS: 1089 17:06:55 -442.517996 1.3621 BFGS: 1090 17:06:55 -442.518092 1.3605 BFGS: 1091 17:06:55 -442.518344 1.3575 BFGS: 1092 17:06:55 -442.519002 1.3526 BFGS: 1093 17:06:55 -442.520726 1.3449 BFGS: 1094 17:06:55 -442.525223 1.3337 BFGS: 1095 17:06:55 -442.536784 1.3212 BFGS: 1096 17:06:56 -442.565358 1.3836 BFGS: 1097 17:06:56 -442.599552 1.4468 BFGS: 1098 17:06:56 -442.639347 1.4769 BFGS: 1099 17:06:56 -442.683507 1.4807 BFGS: 1100 17:06:56 -442.729606 1.4875 BFGS: 1101 17:06:56 -442.776985 1.5104 BFGS: 1102 17:06:56 -442.824934 1.5083 BFGS: 1103 17:06:57 -442.871828 1.4859 BFGS: 1104 17:06:57 -442.916714 1.4485 BFGS: 1105 17:06:57 -442.960307 1.3996 BFGS: 1106 17:06:57 -443.000545 1.3447 BFGS: 1107 17:06:57 -443.038724 1.2837 BFGS: 1108 17:06:57 -443.074750 1.2183 BFGS: 1109 17:06:57 -443.108470 1.1500 BFGS: 1110 17:06:57 -443.139342 1.0809 BFGS: 1111 17:06:58 -443.168387 1.0089 BFGS: 1112 17:06:58 -443.195369 0.9358 BFGS: 1113 17:06:58 -443.219231 0.8656 BFGS: 1114 17:06:58 -443.241727 0.7945 BFGS: 1115 17:06:58 -443.262140 0.7229 BFGS: 1116 17:06:58 -443.280657 0.6517 BFGS: 1117 17:06:58 -443.296987 0.5780 BFGS: 1118 17:06:58 -443.311425 0.5090 BFGS: 1119 17:06:59 -443.323426 0.4404 BFGS: 1120 17:06:59 -443.334414 0.3718 BFGS: 1121 17:06:59 -443.342851 0.3102 BFGS: 1122 17:06:59 -443.350276 0.2419 BFGS: 1123 17:06:59 -443.355587 0.1828 BFGS: 1124 17:06:59 -443.359634 0.1184 BFGS: 1125 17:06:59 -443.361870 0.0615 BFGS: 1126 17:06:59 -443.362666 0.0409 BFGS: 1127 17:07:00 -443.362709 0.0315 BFGS: 1128 17:07:00 -443.362741 0.0060 BFGS: 1129 17:07:00 -443.362742 0.0038 BFGS: 1130 17:07:00 -443.362743 0.0012 BFGS: 1131 17:07:00 -443.362743 0.0005 BFGS: 1132 17:07:00 -443.362743 0.0003 BFGS: 1133 17:07:00 -443.362743 0.0001 BFGS: 1134 17:07:00 -443.362743 0.0000 BFGS: 1135 17:07:01 -443.362743 0.0000 BFGS: 1136 17:07:01 -443.362743 0.0000 BFGS: 1137 17:07:01 -443.362743 0.0000 BFGS: 1138 17:07:01 -443.362743 0.0000 BFGS: 1139 17:07:01 -443.362743 0.0000 BFGS: 1140 17:07:01 -443.362743 0.0000 BFGS: 1141 17:07:01 -443.362743 0.0000 BFGS: 1142 17:07:01 -443.362743 0.0000 BFGS: 1143 17:07:02 -443.362743 0.0000 BFGS: 1144 17:07:02 -443.362743 0.0000 BFGS: 1145 17:07:02 -443.362743 0.0000 BFGS: 1146 17:07:02 -443.362743 0.0000 Minimization converged after 1146 steps. Maximum force component: 1.1270090995857404e-08 eV/Angstrom Maximum stress component: 8.928700901453017e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.20756401 0.94931402 0.02980313] [0.79243599 0.05068598 0.97019687] [0.06270534 0.69188121 0.00752254] [0.93729466 0.30811879 0.99247746] [0.70685826 0.26405907 0.01175729] [0.29314174 0.73594093 0.98824271] [0.70229064 0.19122976 0.84066728] [0.29770936 0.80877024 0.15933272] [0.97424294 0.83093479 0.87603066] [0.02575706 0.16906521 0.12396934] [0.02957352 0.09409564 0.95772363] [0.97042648 0.90590436 0.04227637] [0.79604529 0.97921563 0.80825994] [0.20395471 0.02078437 0.19174006] [0.59483468 0.59068438 0.86583334] [0.40516532 0.40931562 0.13416666] [0.28501097 0.9879494 0.78422203] [0.71498903 0.0120506 0.21577797] [0.33807412 0.21852606 0.48042924] [0.66192588 0.78147394 0.51957076] [0.97392581 0.39915948 0.7341189 ] [0.02607419 0.60084052 0.2658811 ]] cellpar = Cell([[5.273382758605192, -0.23280712330655057, 1.1924601232435748], [-1.2290166764339192, 4.262512847158129, 2.4314215325072595], [-4.49112104484572, -4.996095434995259, 4.095950690199084]]) forces = [[-4.15467945e-09 3.75823448e-09 1.18076035e-09] [ 4.15467945e-09 -3.75823448e-09 -1.18076035e-09] [ 1.00390466e-09 -3.12745237e-09 1.43356298e-09] [-1.00390466e-09 3.12745237e-09 -1.43356298e-09] [-4.62855778e-10 -6.13278147e-09 1.56702860e-09] [ 4.62855778e-10 6.13278147e-09 -1.56702860e-09] [ 1.05207129e-08 -1.57968251e-09 4.59782001e-09] [-1.05207129e-08 1.57968251e-09 -4.59782001e-09] [-6.12484089e-09 6.94852247e-09 -3.04334079e-09] [ 6.12484089e-09 -6.94852247e-09 3.04334079e-09] [ 2.25606723e-09 -2.12913663e-09 -5.36140214e-09] [-2.25606723e-09 2.12913663e-09 5.36140214e-09] [ 3.51873305e-09 -8.25714972e-10 1.12700910e-08] [-3.51873305e-09 8.25714972e-10 -1.12700910e-08] [-5.58605568e-09 2.05339003e-09 -1.32960193e-09] [ 5.58605568e-09 -2.05339003e-09 1.32960193e-09] [ 2.11750114e-09 1.72579187e-10 -1.45402437e-09] [-2.11750114e-09 -1.72579187e-10 1.45402437e-09] [-6.01690915e-11 -5.52498425e-09 4.50265590e-10] [ 6.01690915e-11 5.52498425e-09 -4.50265590e-10] [ 9.44974025e-10 -3.27816520e-09 -2.87504919e-09] [-9.44974025e-10 3.27816520e-09 2.87504919e-09]] stress = [ 6.51868509e-11 7.35760962e-11 -1.82443582e-11 -6.48888027e-11 8.92870090e-11 -3.30436325e-11] energy per atom = -20.15285193700355 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.90340224 0.03496004 0.34880716] [0.41597117 0.12371184 0.2351778 ] [0.13882454 0.15872487 0.91225933] [0.6610028 0.26367061 0.79503249] [0.47467971 0.32615379 0.48660351] [0.95353935 0.39749601 0.37741941] [0.69120996 0.45740626 0.08140225] [0.77631219 0.15540706 0.07481735] [0.77713452 0.11300749 0.59309379] [0.30021859 0.42989512 0.23317095] [0.31250905 0.39769203 0.7346547 ]] spacegroup = 2 cell = [[5.7461, 0, 0], [1.7850415843348, 6.8099358691691, 0], [2.4085990715017, 2.9062348552585, 6.3211852716751]] ========================================= Step Time Energy fmax BFGS: 0 17:07:04 -88.885359 84.6671 BFGS: 1 17:07:05 -113.355376 35.0699 BFGS: 2 17:07:05 -122.355436 37.8254 BFGS: 3 17:07:05 -128.416475 27.7268 BFGS: 4 17:07:05 -133.778147 25.5037 BFGS: 5 17:07:05 -138.987746 23.5594 BFGS: 6 17:07:05 -144.476070 22.1858 BFGS: 7 17:07:05 -150.285090 20.2017 BFGS: 8 17:07:05 -156.646217 18.3891 BFGS: 9 17:07:05 -162.323194 16.7817 BFGS: 10 17:07:05 -167.798930 15.3576 BFGS: 11 17:07:05 -172.815266 14.0717 BFGS: 12 17:07:05 -177.662034 13.5432 BFGS: 13 17:07:05 -182.168081 12.9746 BFGS: 14 17:07:05 -186.364679 12.0899 BFGS: 15 17:07:05 -190.366942 11.6038 BFGS: 16 17:07:05 -194.039698 11.0194 BFGS: 17 17:07:05 -197.421961 10.5858 BFGS: 18 17:07:05 -200.603055 10.4114 BFGS: 19 17:07:05 -203.495964 10.4416 BFGS: 20 17:07:06 -206.224210 10.8618 BFGS: 21 17:07:06 -208.824419 11.5794 BFGS: 22 17:07:06 -211.531683 12.2035 BFGS: 23 17:07:06 -214.619833 12.3304 BFGS: 24 17:07:06 -217.507060 11.8903 BFGS: 25 17:07:06 -220.151663 10.6422 BFGS: 26 17:07:06 -222.748745 7.3152 BFGS: 27 17:07:06 -225.073266 7.6418 BFGS: 28 17:07:06 -227.305437 8.3265 BFGS: 29 17:07:06 -229.469424 9.0884 BFGS: 30 17:07:06 -231.472395 9.3192 BFGS: 31 17:07:06 -233.196046 8.5553 BFGS: 32 17:07:06 -234.597843 8.7626 BFGS: 33 17:07:06 -235.909130 8.9950 BFGS: 34 17:07:06 -237.249869 9.3274 BFGS: 35 17:07:06 -238.580068 9.5947 BFGS: 36 17:07:06 -239.898370 9.8126 BFGS: 37 17:07:06 -241.216006 9.9873 BFGS: 38 17:07:06 -242.525859 10.2097 BFGS: 39 17:07:06 -243.823814 10.4380 BFGS: 40 17:07:07 -245.117127 10.6717 BFGS: 41 17:07:07 -246.426762 10.9138 BFGS: 42 17:07:07 -247.787924 11.9599 BFGS: 43 17:07:07 -249.227994 14.4007 BFGS: 44 17:07:07 -250.719621 17.0501 BFGS: 45 17:07:07 -252.203093 19.6991 BFGS: 46 17:07:07 -253.550000 21.4406 BFGS: 47 17:07:07 -254.795226 20.9779 BFGS: 48 17:07:07 -256.158251 20.0173 BFGS: 49 17:07:07 -257.508243 18.7844 BFGS: 50 17:07:08 -258.760667 17.0955 BFGS: 51 17:07:08 -259.839273 18.1365 BFGS: 52 17:07:08 -260.938227 18.4407 BFGS: 53 17:07:08 -262.137434 17.9017 BFGS: 54 17:07:08 -263.387870 17.3742 BFGS: 55 17:07:08 -264.696377 16.1362 BFGS: 56 17:07:08 -266.054592 15.2888 BFGS: 57 17:07:08 -267.447142 14.1225 BFGS: 58 17:07:09 -268.766595 13.7990 BFGS: 59 17:07:09 -270.560460 13.6200 BFGS: 60 17:07:09 -272.251242 13.5533 BFGS: 61 17:07:09 -273.827142 13.4127 BFGS: 62 17:07:09 -275.419507 13.2920 BFGS: 63 17:07:09 -276.987485 13.2240 BFGS: 64 17:07:09 -278.730942 13.1436 BFGS: 65 17:07:09 -280.541874 13.0465 BFGS: 66 17:07:10 -282.939704 12.6465 BFGS: 67 17:07:10 -285.183796 12.3447 BFGS: 68 17:07:10 -287.449046 12.9602 BFGS: 69 17:07:10 -289.798491 13.0037 BFGS: 70 17:07:10 -292.209673 13.0629 BFGS: 71 17:07:10 -294.442822 12.5794 BFGS: 72 17:07:10 -296.489100 12.1064 BFGS: 73 17:07:11 -298.201494 11.1709 BFGS: 74 17:07:11 -299.812242 10.5121 BFGS: 75 17:07:11 -301.219670 10.1524 BFGS: 76 17:07:11 -302.580664 9.9276 BFGS: 77 17:07:11 -303.806064 10.1259 BFGS: 78 17:07:11 -304.961219 10.3378 BFGS: 79 17:07:11 -306.058838 10.5092 BFGS: 80 17:07:12 -307.127327 10.6560 BFGS: 81 17:07:12 -308.185093 10.7771 BFGS: 82 17:07:12 -309.246809 11.2413 BFGS: 83 17:07:12 -310.317769 11.8060 BFGS: 84 17:07:12 -311.398808 12.3878 BFGS: 85 17:07:12 -312.490543 12.9325 BFGS: 86 17:07:13 -313.590590 13.3292 BFGS: 87 17:07:13 -314.690203 13.4162 BFGS: 88 17:07:13 -315.755872 12.9399 BFGS: 89 17:07:13 -316.726978 11.6815 BFGS: 90 17:07:13 -317.557779 11.2523 BFGS: 91 17:07:13 -318.285721 11.3233 BFGS: 92 17:07:14 -318.963491 11.2202 BFGS: 93 17:07:14 -319.614543 11.0298 BFGS: 94 17:07:14 -320.246927 10.8054 BFGS: 95 17:07:14 -320.865882 10.5692 BFGS: 96 17:07:14 -321.474570 10.3351 BFGS: 97 17:07:15 -322.076297 10.1062 BFGS: 98 17:07:15 -322.672405 9.8827 BFGS: 99 17:07:15 -323.265579 9.6753 BFGS: 100 17:07:15 -323.856402 9.4705 BFGS: 101 17:07:15 -324.445962 9.2740 BFGS: 102 17:07:15 -325.033899 9.1679 BFGS: 103 17:07:16 -325.622222 9.0955 BFGS: 104 17:07:16 -326.208403 9.0153 BFGS: 105 17:07:16 -326.795887 8.9383 BFGS: 106 17:07:16 -327.379294 8.8430 BFGS: 107 17:07:16 -327.965159 8.7582 BFGS: 108 17:07:16 -328.543684 8.6501 BFGS: 109 17:07:16 -329.125697 8.5528 BFGS: 110 17:07:16 -329.697331 8.4237 BFGS: 111 17:07:17 -330.272441 8.3129 BFGS: 112 17:07:17 -330.835027 8.1642 BFGS: 113 17:07:17 -331.399480 8.0256 BFGS: 114 17:07:17 -331.951251 7.8562 BFGS: 115 17:07:17 -332.503172 7.6873 BFGS: 116 17:07:17 -333.043847 7.6386 BFGS: 117 17:07:17 -333.585066 7.6305 BFGS: 118 17:07:17 -334.118244 7.6720 BFGS: 119 17:07:18 -334.653869 7.6703 BFGS: 120 17:07:18 -335.190392 8.0027 BFGS: 121 17:07:18 -335.734726 8.4294 BFGS: 122 17:07:18 -336.291793 8.8001 BFGS: 123 17:07:18 -336.866777 9.1758 BFGS: 124 17:07:18 -337.466272 9.5088 BFGS: 125 17:07:18 -338.093356 9.8347 BFGS: 126 17:07:18 -338.752091 10.1300 BFGS: 127 17:07:19 -339.437986 10.3960 BFGS: 128 17:07:19 -340.144835 10.5681 BFGS: 129 17:07:19 -340.866769 10.9900 BFGS: 130 17:07:19 -341.645621 11.2208 BFGS: 131 17:07:19 -342.593275 10.1614 BFGS: 132 17:07:19 -343.435719 9.5899 BFGS: 133 17:07:19 -344.243380 10.3781 BFGS: 134 17:07:19 -345.009208 11.3429 BFGS: 135 17:07:20 -345.803555 12.9365 BFGS: 136 17:07:20 -346.696535 13.7047 BFGS: 137 17:07:20 -347.721777 15.4735 BFGS: 138 17:07:20 -348.671778 19.1758 BFGS: 139 17:07:20 -349.347624 17.0984 BFGS: 140 17:07:20 -350.214524 17.0615 BFGS: 141 17:07:20 -351.300414 15.7990 BFGS: 142 17:07:21 -352.320851 15.4631 BFGS: 143 17:07:21 -353.401498 14.9088 BFGS: 144 17:07:21 -354.449884 13.6093 BFGS: 145 17:07:21 -356.668989 14.2696 BFGS: 146 17:07:21 -358.721586 16.6843 BFGS: 147 17:07:21 -360.559589 19.3312 BFGS: 148 17:07:21 -362.376969 19.4715 BFGS: 149 17:07:21 -363.934828 17.9629 BFGS: 150 17:07:22 -365.170408 16.7221 BFGS: 151 17:07:22 -366.362636 16.6168 BFGS: 152 17:07:22 -367.384816 15.7726 BFGS: 153 17:07:22 -368.263232 14.5645 BFGS: 154 17:07:22 -368.987649 13.7989 BFGS: 155 17:07:22 -369.591075 12.5930 BFGS: 156 17:07:23 -370.095082 11.9042 BFGS: 157 17:07:23 -370.529528 10.9955 BFGS: 158 17:07:23 -370.928621 10.5222 BFGS: 159 17:07:23 -371.301077 9.8755 BFGS: 160 17:07:23 -371.670807 9.6237 BFGS: 161 17:07:24 -372.031462 9.1862 BFGS: 162 17:07:24 -372.399270 9.0592 BFGS: 163 17:07:24 -372.764734 8.7859 BFGS: 164 17:07:24 -373.138173 8.9025 BFGS: 165 17:07:24 -373.511835 9.3109 BFGS: 166 17:07:24 -373.891422 9.5518 BFGS: 167 17:07:25 -374.271367 9.7811 BFGS: 168 17:07:25 -374.654121 9.8641 BFGS: 169 17:07:25 -375.035456 9.8896 BFGS: 170 17:07:25 -375.415169 9.7690 BFGS: 171 17:07:25 -375.790391 9.5564 BFGS: 172 17:07:25 -376.159972 9.1972 BFGS: 173 17:07:25 -376.518866 8.7339 BFGS: 174 17:07:26 -376.866153 8.1367 BFGS: 175 17:07:26 -377.201963 7.4620 BFGS: 176 17:07:26 -377.528956 6.8920 BFGS: 177 17:07:26 -377.849229 6.5087 BFGS: 178 17:07:26 -378.166218 6.3377 BFGS: 179 17:07:26 -378.482205 6.1778 BFGS: 180 17:07:27 -378.800053 6.1003 BFGS: 181 17:07:27 -379.120984 6.1765 BFGS: 182 17:07:27 -379.446758 6.2385 BFGS: 183 17:07:27 -379.777668 6.2759 BFGS: 184 17:07:27 -380.112171 6.2904 BFGS: 185 17:07:27 -380.447167 6.2767 BFGS: 186 17:07:27 -380.782035 6.2243 BFGS: 187 17:07:28 -381.114526 6.1316 BFGS: 188 17:07:28 -381.445715 5.9897 BFGS: 189 17:07:28 -381.774634 5.7899 BFGS: 190 17:07:28 -382.097346 5.5299 BFGS: 191 17:07:28 -382.409406 5.1880 BFGS: 192 17:07:28 -382.674690 4.7685 BFGS: 193 17:07:28 -382.889856 4.2771 BFGS: 194 17:07:28 -383.173730 3.8178 BFGS: 195 17:07:29 -383.380921 4.0120 BFGS: 196 17:07:29 -383.554821 4.0389 BFGS: 197 17:07:29 -383.700521 3.7555 BFGS: 198 17:07:29 -383.823326 3.3651 BFGS: 199 17:07:29 -383.916337 3.6766 BFGS: 200 17:07:29 -383.984975 3.1591 BFGS: 201 17:07:30 -384.047096 3.4134 BFGS: 202 17:07:30 -384.183121 3.8052 BFGS: 203 17:07:30 -384.303224 3.3169 BFGS: 204 17:07:30 -384.424286 3.2609 BFGS: 205 17:07:30 -384.557998 2.9345 BFGS: 206 17:07:30 -384.703144 2.7445 BFGS: 207 17:07:30 -384.859662 2.8345 BFGS: 208 17:07:31 -385.024291 2.9684 BFGS: 209 17:07:31 -385.194939 3.0716 BFGS: 210 17:07:31 -385.368894 3.2368 BFGS: 211 17:07:31 -385.544418 3.2458 BFGS: 212 17:07:31 -385.719059 3.1771 BFGS: 213 17:07:31 -385.891874 2.9364 BFGS: 214 17:07:32 -386.058932 2.5975 BFGS: 215 17:07:32 -386.213615 2.2344 BFGS: 216 17:07:32 -386.346444 2.0460 BFGS: 217 17:07:32 -386.460340 1.7990 BFGS: 218 17:07:32 -386.545303 1.7549 BFGS: 219 17:07:32 -386.613906 1.8440 BFGS: 220 17:07:32 -386.658448 1.7305 BFGS: 221 17:07:33 -386.701656 1.6855 BFGS: 222 17:07:33 -386.776706 1.9591 BFGS: 223 17:07:33 -386.821049 1.5109 BFGS: 224 17:07:33 -386.856373 1.3452 BFGS: 225 17:07:33 -386.884344 1.1451 BFGS: 226 17:07:33 -386.908726 1.1940 BFGS: 227 17:07:33 -386.927055 1.0844 BFGS: 228 17:07:34 -386.947234 0.9655 BFGS: 229 17:07:34 -386.972656 0.9643 BFGS: 230 17:07:34 -386.997821 0.9891 BFGS: 231 17:07:34 -387.015403 0.8242 BFGS: 232 17:07:34 -387.030154 0.7334 BFGS: 233 17:07:34 -387.042712 0.8055 BFGS: 234 17:07:34 -387.053097 0.9180 BFGS: 235 17:07:35 -387.059390 0.7436 BFGS: 236 17:07:35 -387.064835 0.6771 BFGS: 237 17:07:35 -387.070812 0.6343 BFGS: 238 17:07:35 -387.076970 0.5715 BFGS: 239 17:07:35 -387.080942 0.5029 BFGS: 240 17:07:35 -387.083610 0.5890 BFGS: 241 17:07:36 -387.086053 0.6713 BFGS: 242 17:07:36 -387.089317 0.7248 BFGS: 243 17:07:36 -387.092940 0.7106 BFGS: 244 17:07:36 -387.096613 0.8721 BFGS: 245 17:07:36 -387.100055 0.9690 BFGS: 246 17:07:36 -387.104323 0.9640 BFGS: 247 17:07:36 -387.109955 0.8789 BFGS: 248 17:07:37 -387.118235 0.7509 BFGS: 249 17:07:37 -387.130736 0.7630 BFGS: 250 17:07:37 -387.153190 1.0346 BFGS: 251 17:07:37 -387.181272 1.3113 BFGS: 252 17:07:37 -387.210475 1.4840 BFGS: 253 17:07:37 -387.240038 1.5929 BFGS: 254 17:07:37 -387.268787 1.6605 BFGS: 255 17:07:38 -387.296803 1.8432 BFGS: 256 17:07:38 -387.323370 2.2308 BFGS: 257 17:07:38 -387.350185 2.6903 BFGS: 258 17:07:38 -387.378605 3.1590 BFGS: 259 17:07:38 -387.412196 3.6154 BFGS: 260 17:07:38 -387.453525 4.0647 BFGS: 261 17:07:39 -387.502123 4.4859 BFGS: 262 17:07:39 -387.558653 4.9031 BFGS: 263 17:07:39 -387.617286 5.2880 BFGS: 264 17:07:39 -387.681164 5.6497 BFGS: 265 17:07:39 -387.746010 5.9901 BFGS: 266 17:07:39 -387.813706 6.3128 BFGS: 267 17:07:40 -387.882642 6.6310 BFGS: 268 17:07:40 -387.953314 6.9292 BFGS: 269 17:07:40 -388.025107 7.2243 BFGS: 270 17:07:40 -388.098478 7.5004 BFGS: 271 17:07:40 -388.173692 7.7999 BFGS: 272 17:07:40 -388.249103 8.0507 BFGS: 273 17:07:41 -388.327420 8.3532 BFGS: 274 17:07:41 -388.406423 8.5792 BFGS: 275 17:07:41 -388.486483 8.8748 BFGS: 276 17:07:41 -388.572464 9.0932 BFGS: 277 17:07:41 -388.653525 9.3631 BFGS: 278 17:07:41 -388.746510 9.5920 BFGS: 279 17:07:41 -388.831591 9.8279 BFGS: 280 17:07:41 -388.926415 10.0536 BFGS: 281 17:07:41 -389.018258 10.2701 BFGS: 282 17:07:41 -389.118059 10.4758 BFGS: 283 17:07:41 -389.217135 10.6673 BFGS: 284 17:07:41 -389.322851 10.8498 BFGS: 285 17:07:41 -389.428430 11.0245 BFGS: 286 17:07:42 -389.540715 11.1597 BFGS: 287 17:07:42 -389.652544 11.3062 BFGS: 288 17:07:42 -389.770541 11.3865 BFGS: 289 17:07:42 -389.890987 11.5142 BFGS: 290 17:07:42 -390.018168 11.5233 BFGS: 291 17:07:42 -390.144112 11.6262 BFGS: 292 17:07:42 -390.280785 11.5553 BFGS: 293 17:07:42 -390.410940 11.6232 BFGS: 294 17:07:42 -390.558552 11.4800 BFGS: 295 17:07:43 -390.688630 11.4664 BFGS: 296 17:07:43 -390.842258 11.2765 BFGS: 297 17:07:43 -390.981522 11.1370 BFGS: 298 17:07:43 -391.146517 10.8666 BFGS: 299 17:07:43 -391.298956 10.5745 BFGS: 300 17:07:43 -391.481543 10.1709 BFGS: 301 17:07:44 -391.651696 9.6792 BFGS: 302 17:07:44 -391.862758 9.0639 BFGS: 303 17:07:44 -392.070351 9.1064 BFGS: 304 17:07:44 -392.337696 9.4700 BFGS: 305 17:07:44 -392.640677 9.8823 BFGS: 306 17:07:44 -393.017696 10.5996 BFGS: 307 17:07:44 -393.294941 10.3000 BFGS: 308 17:07:45 -393.580373 10.1883 BFGS: 309 17:07:45 -393.921911 9.0880 BFGS: 310 17:07:45 -394.272532 8.0307 BFGS: 311 17:07:45 -394.641375 5.8417 BFGS: 312 17:07:45 -395.018798 3.6177 BFGS: 313 17:07:45 -395.307227 3.0966 BFGS: 314 17:07:46 -395.570540 2.0071 BFGS: 315 17:07:46 -395.755940 1.6869 BFGS: 316 17:07:46 -395.887321 1.4353 BFGS: 317 17:07:46 -395.980606 1.3759 BFGS: 318 17:07:46 -396.044531 1.5300 BFGS: 319 17:07:46 -396.102106 1.6602 BFGS: 320 17:07:46 -396.148158 1.8011 BFGS: 321 17:07:47 -396.192072 1.9345 BFGS: 322 17:07:47 -396.230128 2.0129 BFGS: 323 17:07:47 -396.267864 2.0861 BFGS: 324 17:07:47 -396.301295 2.0731 BFGS: 325 17:07:47 -396.334701 2.0480 BFGS: 326 17:07:47 -396.363300 1.9254 BFGS: 327 17:07:47 -396.392848 1.7732 BFGS: 328 17:07:48 -396.419943 1.4780 BFGS: 329 17:07:48 -396.448869 1.5902 BFGS: 330 17:07:48 -396.495643 2.0149 BFGS: 331 17:07:48 -396.550534 2.5845 BFGS: 332 17:07:48 -396.597937 2.9802 BFGS: 333 17:07:48 -396.649126 3.2512 BFGS: 334 17:07:49 -396.694859 3.4272 BFGS: 335 17:07:49 -396.746235 3.5418 BFGS: 336 17:07:49 -396.796507 3.6064 BFGS: 337 17:07:49 -396.851113 3.6434 BFGS: 338 17:07:49 -396.905522 3.6349 BFGS: 339 17:07:49 -396.967335 3.5993 BFGS: 340 17:07:49 -397.026722 3.4950 BFGS: 341 17:07:50 -397.097570 3.3897 BFGS: 342 17:07:50 -397.160835 3.6329 BFGS: 343 17:07:50 -397.245930 3.7972 BFGS: 344 17:07:50 -397.307632 3.7009 BFGS: 345 17:07:50 -397.399555 3.3590 BFGS: 346 17:07:50 -397.456822 2.8718 BFGS: 347 17:07:51 -397.542920 2.7728 BFGS: 348 17:07:51 -397.602689 2.8617 BFGS: 349 17:07:51 -397.679133 2.9497 BFGS: 350 17:07:51 -397.757309 2.9652 BFGS: 351 17:07:51 -397.839351 2.9842 BFGS: 352 17:07:51 -397.923235 3.3944 BFGS: 353 17:07:51 -398.045575 3.5763 BFGS: 354 17:07:52 -398.171513 4.0554 BFGS: 355 17:07:52 -398.340728 4.8135 BFGS: 356 17:07:52 -398.544853 5.7906 BFGS: 357 17:07:52 -398.767261 6.8651 BFGS: 358 17:07:52 -398.972642 7.9190 BFGS: 359 17:07:52 -399.140092 8.7076 BFGS: 360 17:07:52 -399.314855 8.9709 BFGS: 361 17:07:53 -399.509268 8.9376 BFGS: 362 17:07:53 -399.718380 8.6396 BFGS: 363 17:07:53 -399.959397 8.2226 BFGS: 364 17:07:53 -400.180600 7.8085 BFGS: 365 17:07:53 -400.450245 7.2382 BFGS: 366 17:07:53 -400.688106 6.8585 BFGS: 367 17:07:53 -400.951466 6.3253 BFGS: 368 17:07:54 -401.202078 6.0776 BFGS: 369 17:07:54 -401.455753 5.8875 BFGS: 370 17:07:54 -401.706840 5.6266 BFGS: 371 17:07:54 -401.955172 5.3138 BFGS: 372 17:07:54 -402.198998 5.0984 BFGS: 373 17:07:54 -402.437914 4.6093 BFGS: 374 17:07:54 -402.651280 4.4899 BFGS: 375 17:07:54 -402.869179 3.8672 BFGS: 376 17:07:55 -403.068854 3.6526 BFGS: 377 17:07:55 -403.248698 3.5817 BFGS: 378 17:07:55 -403.425133 3.5033 BFGS: 379 17:07:55 -403.566727 3.2983 BFGS: 380 17:07:55 -403.706565 3.0449 BFGS: 381 17:07:55 -403.829185 2.8227 BFGS: 382 17:07:55 -403.956106 2.7342 BFGS: 383 17:07:56 -404.073581 3.1399 BFGS: 384 17:07:56 -404.193272 2.5182 BFGS: 385 17:07:56 -404.296539 3.2023 BFGS: 386 17:07:56 -404.375438 2.4357 BFGS: 387 17:07:56 -404.456461 2.1414 BFGS: 388 17:07:56 -404.537966 1.9199 BFGS: 389 17:07:56 -404.608748 1.7104 BFGS: 390 17:07:57 -404.680961 1.6742 BFGS: 391 17:07:57 -404.735737 1.8119 BFGS: 392 17:07:57 -404.786545 1.8564 BFGS: 393 17:07:57 -404.831444 1.7152 BFGS: 394 17:07:57 -404.867372 1.3645 BFGS: 395 17:07:57 -404.890205 0.8578 BFGS: 396 17:07:57 -404.902373 0.5769 BFGS: 397 17:07:58 -404.910876 0.6395 BFGS: 398 17:07:58 -404.917630 0.6347 BFGS: 399 17:07:58 -404.920759 0.5758 BFGS: 400 17:07:58 -404.923813 0.5094 BFGS: 401 17:07:58 -404.926004 0.4089 BFGS: 402 17:07:58 -404.928809 0.4643 BFGS: 403 17:07:58 -404.931673 0.4207 BFGS: 404 17:07:59 -404.934737 0.4699 BFGS: 405 17:07:59 -404.938379 0.4104 BFGS: 406 17:07:59 -404.942446 0.5128 BFGS: 407 17:07:59 -404.946151 0.4788 BFGS: 408 17:07:59 -404.948576 0.3526 BFGS: 409 17:07:59 -404.950085 0.2252 BFGS: 410 17:07:59 -404.951246 0.1409 BFGS: 411 17:08:00 -404.952188 0.1244 BFGS: 412 17:08:00 -404.952773 0.1004 BFGS: 413 17:08:00 -404.953095 0.1196 BFGS: 414 17:08:00 -404.953316 0.1273 BFGS: 415 17:08:00 -404.953497 0.1291 BFGS: 416 17:08:00 -404.953620 0.1237 BFGS: 417 17:08:00 -404.953700 0.1176 BFGS: 418 17:08:01 -404.953764 0.1153 BFGS: 419 17:08:01 -404.953829 0.1124 BFGS: 420 17:08:01 -404.953888 0.1134 BFGS: 421 17:08:01 -404.953934 0.1126 BFGS: 422 17:08:01 -404.953971 0.1173 BFGS: 423 17:08:01 -404.954001 0.1243 BFGS: 424 17:08:01 -404.954030 0.1311 BFGS: 425 17:08:01 -404.954054 0.1322 BFGS: 426 17:08:02 -404.954072 0.1273 BFGS: 427 17:08:02 -404.954084 0.1202 BFGS: 428 17:08:02 -404.954093 0.1141 BFGS: 429 17:08:02 -404.954099 0.1104 BFGS: 430 17:08:02 -404.954103 0.1095 BFGS: 431 17:08:02 -404.954106 0.1105 BFGS: 432 17:08:02 -404.954107 0.1124 BFGS: 433 17:08:03 -404.954109 0.1150 BFGS: 434 17:08:03 -404.954110 0.1176 BFGS: 435 17:08:03 -404.954111 0.1199 BFGS: 436 17:08:03 -404.954113 0.1213 BFGS: 437 17:08:03 -404.954114 0.1222 BFGS: 438 17:08:03 -404.954117 0.1228 BFGS: 439 17:08:03 -404.954123 0.1236 BFGS: 440 17:08:04 -404.954139 0.1246 BFGS: 441 17:08:04 -404.954177 0.1290 BFGS: 442 17:08:04 -404.954271 0.1634 BFGS: 443 17:08:04 -404.954493 0.2129 BFGS: 444 17:08:04 -404.954742 0.2360 BFGS: 445 17:08:04 -404.955023 0.2429 BFGS: 446 17:08:04 -404.955330 0.2388 BFGS: 447 17:08:05 -404.955645 0.2274 BFGS: 448 17:08:05 -404.955963 0.2105 BFGS: 449 17:08:05 -404.956273 0.1887 BFGS: 450 17:08:05 -404.956565 0.1641 BFGS: 451 17:08:05 -404.956832 0.1378 BFGS: 452 17:08:05 -404.957067 0.1111 BFGS: 453 17:08:05 -404.957267 0.0851 BFGS: 454 17:08:05 -404.957432 0.0607 BFGS: 455 17:08:05 -404.957567 0.0388 BFGS: 456 17:08:06 -404.957671 0.0269 BFGS: 457 17:08:06 -404.957753 0.0255 BFGS: 458 17:08:06 -404.957810 0.0251 BFGS: 459 17:08:06 -404.957850 0.0207 BFGS: 460 17:08:06 -404.957870 0.0180 BFGS: 461 17:08:06 -404.957876 0.0075 BFGS: 462 17:08:07 -404.957877 0.0075 BFGS: 463 17:08:07 -404.957878 0.0039 BFGS: 464 17:08:07 -404.957878 0.0007 BFGS: 465 17:08:07 -404.957878 0.0001 BFGS: 466 17:08:07 -404.957878 0.0000 BFGS: 467 17:08:07 -404.957878 0.0000 BFGS: 468 17:08:07 -404.957878 0.0000 BFGS: 469 17:08:07 -404.957878 0.0000 BFGS: 470 17:08:07 -404.957878 0.0000 BFGS: 471 17:08:07 -404.957878 0.0000 BFGS: 472 17:08:08 -404.957878 0.0000 BFGS: 473 17:08:08 -404.957878 0.0000 BFGS: 474 17:08:08 -404.957878 0.0000 BFGS: 475 17:08:08 -404.957878 0.0000 Minimization converged after 475 steps. Maximum force component: 6.278346130093523e-09 eV/Angstrom Maximum stress component: 7.719379562292044e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.40863376 0.71920969 0.7475253 ] [0.59136624 0.28079031 0.2524747 ] [0.41492796 0.13590315 0.86299278] [0.58507204 0.86409685 0.13700722] [0.35173891 0.95636643 0.07247004] [0.64826109 0.04363357 0.92752996] [0.49302175 0.15133629 0.02061559] [0.50697825 0.84866371 0.97938441] [0.6661055 0.4757489 0.22817072] [0.3338945 0.5242511 0.77182928] [0.68745882 0.26339879 0.79616779] [0.31254118 0.73660121 0.20383221] [0.57790108 0.67250761 0.14180468] [0.42209892 0.32749239 0.85819532] [0.93741597 0.12398123 0.10295257] [0.06258403 0.87601877 0.89704743] [0.70684939 0.08369327 0.58350436] [0.29315061 0.91630673 0.41649564] [0.19734423 0.45044016 0.1554228 ] [0.80265577 0.54955984 0.8445772 ] [0.21257741 0.35870426 0.59250292] [0.78742259 0.64129574 0.40749708]] cellpar = Cell([[4.420903766598561, -0.4125888564354313, 0.6979853599323447], [0.4883237442172701, 6.960883215399727, 0.6193843680452943], [1.4394850766442926, 2.947185655045316, 6.227233818379008]]) forces = [[ 1.72525440e-09 -7.10230344e-10 -3.93722367e-10] [-1.72525440e-09 7.10230344e-10 3.93722367e-10] [ 1.10947144e-09 -3.74850416e-09 4.80379306e-09] [-1.10947144e-09 3.74850416e-09 -4.80379306e-09] [ 1.69877636e-09 -8.26650570e-10 -2.10041783e-09] [-1.69877636e-09 8.26650570e-10 2.10041783e-09] [ 1.09744810e-09 -4.18374531e-09 4.85914999e-09] [-1.09744810e-09 4.18374531e-09 -4.85914999e-09] [-4.88340776e-11 5.66907908e-10 -4.45492975e-10] [ 4.88340776e-11 -5.66907908e-10 4.45492975e-10] [ 5.09919747e-09 -2.05895465e-09 -2.82581637e-09] [-5.09919747e-09 2.05895465e-09 2.82581637e-09] [ 2.58296710e-09 -6.27834613e-09 3.01847841e-09] [-2.58296710e-09 6.27834613e-09 -3.01847841e-09] [-5.33544003e-09 -4.93443211e-10 -1.14850664e-09] [ 5.33544003e-09 4.93443211e-10 1.14850664e-09] [-3.17722235e-09 1.50000089e-09 -1.49136928e-09] [ 3.17722235e-09 -1.50000089e-09 1.49136928e-09] [-4.21053358e-09 1.63008713e-09 7.33189407e-10] [ 4.21053358e-09 -1.63008713e-09 -7.33189407e-10] [-4.72299566e-09 -2.15860843e-09 -6.81055162e-11] [ 4.72299566e-09 2.15860843e-09 6.81055162e-11]] stress = [ 1.53532238e-11 -1.51716792e-11 -3.84239215e-11 -7.71937956e-11 4.77269944e-11 -1.03159582e-11] energy per atom = -18.407176278019683 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.09494782 0.84670575 0.98661931] [0.55806074 0.81859301 0.05634668] [0.87276614 0.53819515 0.10615909] [0.29595614 0.42879962 0.11819207] [0.52752196 0.19846009 0.21827623] [0.99576091 0.03612386 0.20964443] [0.57235345 0.73970636 0.27799887] [0.1920895 0.12191137 0.08542944] [0.21043973 0.64207915 0.04274556] [0.58934333 0.48141207 0.19559846] [0.66361764 0.96425516 0.19853512]] spacegroup = 2 cell = [[5.6586, 0, 0], [-1.8104636227839, 6.517409233014, 0], [0.69028516402992, -1.5525996840508, 11.733208937601]] ========================================= Step Time Energy fmax BFGS: 0 17:08:09 104.534618 142.9223 BFGS: 1 17:08:10 49.528508 89.0459 BFGS: 2 17:08:10 20.939146 86.5766 BFGS: 3 17:08:10 -3.308667 81.2042 BFGS: 4 17:08:10 -21.310204 85.5098 BFGS: 5 17:08:10 -39.139794 75.3483 BFGS: 6 17:08:10 -53.403584 73.3875 BFGS: 7 17:08:10 -66.275881 64.0422 BFGS: 8 17:08:10 -78.406470 61.9841 BFGS: 9 17:08:11 -88.657276 51.7687 BFGS: 10 17:08:11 -99.238285 48.1862 BFGS: 11 17:08:11 -108.663777 40.7765 BFGS: 12 17:08:11 -117.109193 35.7343 BFGS: 13 17:08:11 -124.202277 29.8905 BFGS: 14 17:08:11 -129.162192 26.5546 BFGS: 15 17:08:11 -133.554633 23.5157 BFGS: 16 17:08:11 -137.417983 20.9259 BFGS: 17 17:08:11 -141.093045 19.0881 BFGS: 18 17:08:11 -144.479699 17.6368 BFGS: 19 17:08:11 -147.814747 16.6867 BFGS: 20 17:08:11 -151.018402 15.6098 BFGS: 21 17:08:11 -154.147670 14.6411 BFGS: 22 17:08:11 -157.235838 13.7777 BFGS: 23 17:08:11 -160.260498 12.9777 BFGS: 24 17:08:11 -163.219563 12.1957 BFGS: 25 17:08:11 -166.149061 11.5612 BFGS: 26 17:08:11 -168.968242 10.8518 BFGS: 27 17:08:11 -171.766711 10.2451 BFGS: 28 17:08:11 -174.495735 9.6049 BFGS: 29 17:08:11 -177.241275 9.0848 BFGS: 30 17:08:11 -180.011728 9.0874 BFGS: 31 17:08:11 -182.773538 9.3441 BFGS: 32 17:08:11 -185.494948 10.7109 BFGS: 33 17:08:11 -188.191450 12.3174 BFGS: 34 17:08:11 -190.889235 13.9649 BFGS: 35 17:08:11 -193.588384 15.3423 BFGS: 36 17:08:11 -196.255557 18.4594 BFGS: 37 17:08:11 -198.789633 23.1987 BFGS: 38 17:08:11 -201.018531 27.5632 BFGS: 39 17:08:12 -203.001266 30.7433 BFGS: 40 17:08:12 -204.819553 32.6447 BFGS: 41 17:08:12 -206.273527 32.7379 BFGS: 42 17:08:12 -207.478587 31.8306 BFGS: 43 17:08:12 -208.538362 28.6135 BFGS: 44 17:08:12 -209.700329 26.1627 BFGS: 45 17:08:12 -211.068048 23.8607 BFGS: 46 17:08:12 -212.618137 21.8492 BFGS: 47 17:08:12 -214.290123 19.9155 BFGS: 48 17:08:12 -216.000998 17.9947 BFGS: 49 17:08:12 -217.636440 16.4890 BFGS: 50 17:08:12 -219.128445 14.8172 BFGS: 51 17:08:12 -220.439112 14.0325 BFGS: 52 17:08:12 -221.588214 13.1979 BFGS: 53 17:08:12 -222.679958 12.3816 BFGS: 54 17:08:12 -223.718145 11.4767 BFGS: 55 17:08:12 -224.751029 10.6478 BFGS: 56 17:08:12 -225.761839 9.7186 BFGS: 57 17:08:12 -226.786820 8.9072 BFGS: 58 17:08:12 -227.814612 8.0789 BFGS: 59 17:08:12 -228.903178 7.2987 BFGS: 60 17:08:12 -230.108801 6.6950 BFGS: 61 17:08:12 -231.523538 7.8935 BFGS: 62 17:08:12 -233.267287 9.4597 BFGS: 63 17:08:12 -235.457849 10.9928 BFGS: 64 17:08:12 -237.877876 10.4402 BFGS: 65 17:08:12 -239.598618 6.1205 BFGS: 66 17:08:12 -240.868420 6.0858 BFGS: 67 17:08:12 -242.145979 6.1448 BFGS: 68 17:08:13 -243.288577 6.5953 BFGS: 69 17:08:13 -244.376619 6.3807 BFGS: 70 17:08:13 -245.409438 6.5011 BFGS: 71 17:08:13 -246.430433 6.2269 BFGS: 72 17:08:13 -247.432636 6.1815 BFGS: 73 17:08:13 -248.429800 5.8600 BFGS: 74 17:08:13 -249.398879 5.6486 BFGS: 75 17:08:13 -250.326814 5.1772 BFGS: 76 17:08:13 -251.169092 5.0916 BFGS: 77 17:08:13 -251.908793 4.7994 BFGS: 78 17:08:13 -252.527027 4.5521 BFGS: 79 17:08:13 -253.079899 4.6294 BFGS: 80 17:08:13 -253.609192 5.5359 BFGS: 81 17:08:13 -254.129543 5.3369 BFGS: 82 17:08:13 -254.643789 5.9563 BFGS: 83 17:08:13 -255.158975 5.9649 BFGS: 84 17:08:13 -255.674624 6.2322 BFGS: 85 17:08:13 -256.195310 6.3490 BFGS: 86 17:08:13 -256.723332 6.5150 BFGS: 87 17:08:13 -257.262092 6.6530 BFGS: 88 17:08:14 -257.809771 6.7815 BFGS: 89 17:08:14 -258.329450 7.1959 BFGS: 90 17:08:14 -258.823181 7.2695 BFGS: 91 17:08:14 -259.648660 6.8859 BFGS: 92 17:08:14 -260.464551 6.6640 BFGS: 93 17:08:14 -261.318719 6.4582 BFGS: 94 17:08:14 -262.216431 6.3298 BFGS: 95 17:08:14 -263.170653 6.2411 BFGS: 96 17:08:14 -264.181664 6.0774 BFGS: 97 17:08:14 -265.223874 5.8751 BFGS: 98 17:08:14 -266.229775 5.8786 BFGS: 99 17:08:14 -267.194792 5.9976 BFGS: 100 17:08:14 -268.128993 6.1707 BFGS: 101 17:08:15 -269.068024 6.6067 BFGS: 102 17:08:15 -270.007199 7.8761 BFGS: 103 17:08:15 -270.954335 9.3605 BFGS: 104 17:08:15 -271.893728 10.7532 BFGS: 105 17:08:15 -272.689899 12.6134 BFGS: 106 17:08:15 -273.543376 11.8108 BFGS: 107 17:08:15 -274.268286 10.1424 BFGS: 108 17:08:15 -275.588548 11.1246 BFGS: 109 17:08:15 -276.469615 11.4386 BFGS: 110 17:08:15 -277.818815 10.0144 BFGS: 111 17:08:15 -278.997578 10.6665 BFGS: 112 17:08:15 -280.301835 10.9527 BFGS: 113 17:08:15 -281.647805 11.4087 BFGS: 114 17:08:16 -282.845751 11.3830 BFGS: 115 17:08:16 -284.019076 9.9804 BFGS: 116 17:08:16 -285.191917 8.6461 BFGS: 117 17:08:16 -286.193065 8.4255 BFGS: 118 17:08:16 -287.387655 13.4742 BFGS: 119 17:08:16 -288.296187 14.8125 BFGS: 120 17:08:16 -289.261136 13.7883 BFGS: 121 17:08:16 -290.028949 13.3926 BFGS: 122 17:08:16 -290.790046 12.5221 BFGS: 123 17:08:16 -291.514614 11.8530 BFGS: 124 17:08:16 -292.240442 11.1399 BFGS: 125 17:08:17 -292.963950 10.4794 BFGS: 126 17:08:17 -293.691070 11.0387 BFGS: 127 17:08:17 -294.413741 11.9961 BFGS: 128 17:08:17 -295.127157 12.7120 BFGS: 129 17:08:17 -295.828732 13.0153 BFGS: 130 17:08:17 -296.521541 12.8508 BFGS: 131 17:08:17 -297.194817 12.3936 BFGS: 132 17:08:17 -297.843947 11.8714 BFGS: 133 17:08:17 -298.462122 11.3678 BFGS: 134 17:08:17 -299.055797 10.9112 BFGS: 135 17:08:17 -299.627305 10.4722 BFGS: 136 17:08:18 -300.189706 10.0756 BFGS: 137 17:08:18 -300.740229 10.3422 BFGS: 138 17:08:18 -301.298481 11.2627 BFGS: 139 17:08:18 -301.846596 11.8603 BFGS: 140 17:08:18 -302.418720 12.6257 BFGS: 141 17:08:18 -302.971915 12.9706 BFGS: 142 17:08:18 -303.558695 13.5375 BFGS: 143 17:08:18 -304.133932 13.7745 BFGS: 144 17:08:18 -304.723848 14.0494 BFGS: 145 17:08:18 -305.300131 14.1443 BFGS: 146 17:08:19 -305.878041 14.1814 BFGS: 147 17:08:19 -306.445441 14.1015 BFGS: 148 17:08:19 -307.006848 13.9482 BFGS: 149 17:08:19 -307.558337 13.7150 BFGS: 150 17:08:19 -308.101208 13.4165 BFGS: 151 17:08:19 -308.634568 13.0635 BFGS: 152 17:08:19 -309.158936 12.6712 BFGS: 153 17:08:19 -309.673924 12.2556 BFGS: 154 17:08:19 -310.180589 11.8270 BFGS: 155 17:08:20 -310.679143 11.3944 BFGS: 156 17:08:20 -311.171560 10.9696 BFGS: 157 17:08:20 -311.658097 10.5573 BFGS: 158 17:08:20 -312.140922 10.1678 BFGS: 159 17:08:20 -312.620980 9.7975 BFGS: 160 17:08:20 -313.101114 9.4428 BFGS: 161 17:08:20 -313.587683 9.0946 BFGS: 162 17:08:20 -314.079694 8.7334 BFGS: 163 17:08:20 -314.580439 9.2138 BFGS: 164 17:08:20 -315.083533 9.6894 BFGS: 165 17:08:21 -315.587806 10.1520 BFGS: 166 17:08:21 -316.082193 10.6067 BFGS: 167 17:08:21 -316.574730 11.0020 BFGS: 168 17:08:21 -317.057309 11.3228 BFGS: 169 17:08:21 -317.537692 11.5226 BFGS: 170 17:08:21 -318.009734 11.6008 BFGS: 171 17:08:21 -318.482983 11.5318 BFGS: 172 17:08:21 -318.950207 11.3680 BFGS: 173 17:08:22 -319.422421 11.0839 BFGS: 174 17:08:22 -319.887719 10.7708 BFGS: 175 17:08:22 -320.359908 10.3994 BFGS: 176 17:08:22 -320.816486 10.0723 BFGS: 177 17:08:22 -321.283359 9.7103 BFGS: 178 17:08:22 -321.718172 9.4570 BFGS: 179 17:08:22 -322.173031 9.1579 BFGS: 180 17:08:23 -322.584796 9.0083 BFGS: 181 17:08:23 -323.020159 8.8208 BFGS: 182 17:08:23 -323.428556 8.7484 BFGS: 183 17:08:23 -323.849780 8.6798 BFGS: 184 17:08:23 -324.267845 8.6661 BFGS: 185 17:08:23 -324.691778 8.8911 BFGS: 186 17:08:23 -325.141965 9.5001 BFGS: 187 17:08:24 -325.648217 10.1065 BFGS: 188 17:08:24 -326.231578 10.6600 BFGS: 189 17:08:24 -326.904598 11.1068 BFGS: 190 17:08:24 -327.653035 11.2717 BFGS: 191 17:08:24 -328.423683 11.0419 BFGS: 192 17:08:24 -329.153594 10.2487 BFGS: 193 17:08:24 -329.813859 10.3218 BFGS: 194 17:08:25 -330.374994 10.5351 BFGS: 195 17:08:25 -330.845738 10.7531 BFGS: 196 17:08:25 -331.248050 10.6501 BFGS: 197 17:08:25 -331.615349 10.7075 BFGS: 198 17:08:25 -331.959579 10.3084 BFGS: 199 17:08:25 -332.296916 10.1100 BFGS: 200 17:08:25 -332.625968 9.7147 BFGS: 201 17:08:25 -332.953887 9.3864 BFGS: 202 17:08:26 -333.275988 9.5220 BFGS: 203 17:08:26 -333.597512 9.8338 BFGS: 204 17:08:26 -333.913052 10.1895 BFGS: 205 17:08:26 -334.229172 10.3506 BFGS: 206 17:08:26 -334.538873 10.6229 BFGS: 207 17:08:26 -334.850486 10.6701 BFGS: 208 17:08:26 -335.154789 10.8696 BFGS: 209 17:08:27 -335.461338 10.8493 BFGS: 210 17:08:27 -335.762035 10.9545 BFGS: 211 17:08:27 -336.063596 10.9015 BFGS: 212 17:08:27 -336.361158 10.9186 BFGS: 213 17:08:27 -336.659098 10.8313 BFGS: 214 17:08:27 -336.953579 10.7831 BFGS: 215 17:08:27 -337.248220 10.6633 BFGS: 216 17:08:28 -337.540771 10.5604 BFGS: 217 17:08:28 -337.833339 10.4086 BFGS: 218 17:08:28 -338.124738 10.2579 BFGS: 219 17:08:28 -338.416168 10.0737 BFGS: 220 17:08:28 -338.706996 9.8856 BFGS: 221 17:08:28 -338.997936 9.6715 BFGS: 222 17:08:28 -339.288876 9.4455 BFGS: 223 17:08:29 -339.580410 9.1951 BFGS: 224 17:08:29 -339.871717 8.9345 BFGS: 225 17:08:29 -340.163096 8.6501 BFGS: 226 17:08:29 -340.454896 8.3515 BFGS: 227 17:08:29 -340.747446 8.2499 BFGS: 228 17:08:29 -341.040636 8.2272 BFGS: 229 17:08:29 -341.334564 8.1891 BFGS: 230 17:08:29 -341.629329 8.1331 BFGS: 231 17:08:30 -341.924727 8.0594 BFGS: 232 17:08:30 -342.220766 7.9685 BFGS: 233 17:08:30 -342.517175 7.8570 BFGS: 234 17:08:30 -342.814096 7.7251 BFGS: 235 17:08:30 -343.111121 7.5752 BFGS: 236 17:08:30 -343.408274 7.4017 BFGS: 237 17:08:30 -343.704514 7.2129 BFGS: 238 17:08:31 -343.999443 7.0059 BFGS: 239 17:08:31 -344.291772 6.7868 BFGS: 240 17:08:31 -344.580477 6.5511 BFGS: 241 17:08:31 -344.863902 6.3032 BFGS: 242 17:08:31 -345.140253 6.0447 BFGS: 243 17:08:31 -345.408641 5.8932 BFGS: 244 17:08:31 -345.666732 5.7427 BFGS: 245 17:08:32 -345.912923 6.1287 BFGS: 246 17:08:32 -346.147687 6.6576 BFGS: 247 17:08:32 -346.370478 7.1343 BFGS: 248 17:08:32 -346.582331 7.5518 BFGS: 249 17:08:32 -346.786266 7.9000 BFGS: 250 17:08:32 -346.985153 8.1727 BFGS: 251 17:08:32 -347.183104 8.3588 BFGS: 252 17:08:33 -347.383869 8.4500 BFGS: 253 17:08:33 -347.582652 8.4400 BFGS: 254 17:08:33 -347.780315 8.3309 BFGS: 255 17:08:33 -347.980676 8.1268 BFGS: 256 17:08:33 -348.186224 7.8361 BFGS: 257 17:08:33 -348.398548 7.4634 BFGS: 258 17:08:34 -348.617892 7.0017 BFGS: 259 17:08:34 -348.844630 6.4647 BFGS: 260 17:08:34 -349.079258 5.9585 BFGS: 261 17:08:34 -349.322107 5.5932 BFGS: 262 17:08:34 -349.572386 5.2146 BFGS: 263 17:08:34 -349.830448 4.8353 BFGS: 264 17:08:34 -350.096710 4.6606 BFGS: 265 17:08:35 -350.370019 5.0103 BFGS: 266 17:08:35 -350.650598 5.3488 BFGS: 267 17:08:35 -350.937949 5.6699 BFGS: 268 17:08:35 -351.231189 5.9758 BFGS: 269 17:08:35 -351.531022 6.2479 BFGS: 270 17:08:35 -351.837370 6.4868 BFGS: 271 17:08:36 -352.151890 6.6762 BFGS: 272 17:08:36 -352.475928 6.8129 BFGS: 273 17:08:36 -352.813808 6.8767 BFGS: 274 17:08:36 -353.159142 7.5286 BFGS: 275 17:08:36 -353.500389 8.3321 BFGS: 276 17:08:36 -353.843724 9.0318 BFGS: 277 17:08:36 -354.192696 9.6089 BFGS: 278 17:08:37 -354.547041 10.0929 BFGS: 279 17:08:37 -354.907662 10.4720 BFGS: 280 17:08:37 -355.273891 10.7918 BFGS: 281 17:08:37 -355.645936 11.0336 BFGS: 282 17:08:37 -356.026672 11.2457 BFGS: 283 17:08:37 -356.414204 11.4122 BFGS: 284 17:08:37 -356.812631 11.5607 BFGS: 285 17:08:38 -357.218362 11.6848 BFGS: 286 17:08:38 -357.636011 11.8038 BFGS: 287 17:08:38 -358.063336 11.9096 BFGS: 288 17:08:38 -358.503675 12.0182 BFGS: 289 17:08:38 -358.957124 12.1175 BFGS: 290 17:08:38 -359.424187 12.2439 BFGS: 291 17:08:38 -359.905790 12.3610 BFGS: 292 17:08:39 -360.402332 12.5276 BFGS: 293 17:08:39 -360.915922 12.6887 BFGS: 294 17:08:39 -361.444410 12.9495 BFGS: 295 17:08:39 -361.991791 13.3914 BFGS: 296 17:08:39 -362.544855 13.5630 BFGS: 297 17:08:39 -363.118523 14.0371 BFGS: 298 17:08:40 -363.669437 14.0127 BFGS: 299 17:08:40 -364.262361 14.5471 BFGS: 300 17:08:40 -364.804585 14.3596 BFGS: 301 17:08:40 -365.386870 14.6904 BFGS: 302 17:08:40 -365.927479 14.6321 BFGS: 303 17:08:40 -366.492995 14.6158 BFGS: 304 17:08:41 -367.028747 14.6015 BFGS: 305 17:08:41 -367.578699 14.3973 BFGS: 306 17:08:41 -368.111384 14.2767 BFGS: 307 17:08:41 -368.648082 13.9773 BFGS: 308 17:08:41 -369.179956 13.6708 BFGS: 309 17:08:41 -369.705408 13.2785 BFGS: 310 17:08:41 -370.238626 12.7646 BFGS: 311 17:08:42 -370.757422 12.2285 BFGS: 312 17:08:42 -371.296274 11.4912 BFGS: 313 17:08:42 -371.818654 10.7474 BFGS: 314 17:08:42 -372.374537 9.7900 BFGS: 315 17:08:42 -372.920509 8.7870 BFGS: 316 17:08:42 -373.520006 7.6266 BFGS: 317 17:08:43 -374.123119 7.1952 BFGS: 318 17:08:43 -374.794283 6.8258 BFGS: 319 17:08:43 -375.403846 6.8646 BFGS: 320 17:08:43 -376.039613 7.4855 BFGS: 321 17:08:43 -376.624056 7.8543 BFGS: 322 17:08:44 -377.234231 8.1675 BFGS: 323 17:08:44 -377.812028 8.2684 BFGS: 324 17:08:44 -378.405163 8.2909 BFGS: 325 17:08:44 -378.976581 8.1648 BFGS: 326 17:08:44 -379.551700 8.1221 BFGS: 327 17:08:44 -380.108607 7.9726 BFGS: 328 17:08:45 -380.660585 7.7900 BFGS: 329 17:08:45 -381.191150 7.5136 BFGS: 330 17:08:45 -381.708753 7.2165 BFGS: 331 17:08:45 -382.201784 6.8488 BFGS: 332 17:08:45 -382.675420 6.4674 BFGS: 333 17:08:45 -383.120999 6.1182 BFGS: 334 17:08:45 -383.542966 5.8941 BFGS: 335 17:08:45 -383.931711 5.6318 BFGS: 336 17:08:46 -384.296521 5.3109 BFGS: 337 17:08:46 -384.626313 4.9784 BFGS: 338 17:08:46 -384.931065 4.6242 BFGS: 339 17:08:46 -385.201334 4.3155 BFGS: 340 17:08:46 -385.449310 4.0430 BFGS: 341 17:08:47 -385.665309 3.9274 BFGS: 342 17:08:47 -385.868536 3.9632 BFGS: 343 17:08:47 -386.046507 4.1627 BFGS: 344 17:08:47 -386.219192 4.2208 BFGS: 345 17:08:47 -386.382985 4.3289 BFGS: 346 17:08:47 -386.541926 4.3152 BFGS: 347 17:08:47 -386.703676 4.3436 BFGS: 348 17:08:47 -386.878028 4.1190 BFGS: 349 17:08:47 -387.049015 3.8803 BFGS: 350 17:08:47 -387.234957 3.5963 BFGS: 351 17:08:47 -387.418873 3.1656 BFGS: 352 17:08:47 -387.617111 2.7506 BFGS: 353 17:08:47 -387.815916 2.8252 BFGS: 354 17:08:48 -387.982638 2.9301 BFGS: 355 17:08:48 -388.144483 2.9012 BFGS: 356 17:08:48 -388.303008 2.6711 BFGS: 357 17:08:48 -388.450627 3.0734 BFGS: 358 17:08:48 -388.587527 3.2386 BFGS: 359 17:08:48 -388.705509 3.0729 BFGS: 360 17:08:48 -388.813493 2.5998 BFGS: 361 17:08:48 -388.901000 2.3128 BFGS: 362 17:08:48 -388.983849 2.2879 BFGS: 363 17:08:48 -389.054556 2.2567 BFGS: 364 17:08:48 -389.128575 2.1145 BFGS: 365 17:08:48 -389.204938 1.9470 BFGS: 366 17:08:48 -389.273128 2.0219 BFGS: 367 17:08:48 -389.328712 2.3595 BFGS: 368 17:08:49 -389.377797 2.1685 BFGS: 369 17:08:49 -389.419731 1.6633 BFGS: 370 17:08:49 -389.450731 1.3041 BFGS: 371 17:08:49 -389.469387 1.2943 BFGS: 372 17:08:49 -389.488532 1.2081 BFGS: 373 17:08:49 -389.509690 1.0707 BFGS: 374 17:08:50 -389.538852 1.2317 BFGS: 375 17:08:50 -389.570696 1.2041 BFGS: 376 17:08:50 -389.600353 0.9628 BFGS: 377 17:08:50 -389.618981 0.7892 BFGS: 378 17:08:50 -389.637580 0.7657 BFGS: 379 17:08:50 -389.653469 0.6646 BFGS: 380 17:08:50 -389.665931 0.6643 BFGS: 381 17:08:50 -389.673997 0.5984 BFGS: 382 17:08:50 -389.680340 0.5931 BFGS: 383 17:08:50 -389.687641 0.5932 BFGS: 384 17:08:50 -389.696488 0.5715 BFGS: 385 17:08:51 -389.705634 0.5339 BFGS: 386 17:08:51 -389.713727 0.4544 BFGS: 387 17:08:51 -389.721286 0.4425 BFGS: 388 17:08:51 -389.729163 0.4786 BFGS: 389 17:08:51 -389.737126 0.4942 BFGS: 390 17:08:51 -389.743689 0.4658 BFGS: 391 17:08:51 -389.748847 0.4514 BFGS: 392 17:08:51 -389.753277 0.4854 BFGS: 393 17:08:51 -389.757138 0.6445 BFGS: 394 17:08:51 -389.760510 0.6942 BFGS: 395 17:08:51 -389.763296 0.6758 BFGS: 396 17:08:51 -389.766205 0.5089 BFGS: 397 17:08:51 -389.769037 0.3623 BFGS: 398 17:08:52 -389.771529 0.3479 BFGS: 399 17:08:52 -389.773800 0.4077 BFGS: 400 17:08:52 -389.776302 0.4156 BFGS: 401 17:08:52 -389.779068 0.3933 BFGS: 402 17:08:52 -389.782710 0.4980 BFGS: 403 17:08:52 -389.786836 0.6069 BFGS: 404 17:08:52 -389.790506 0.7541 BFGS: 405 17:08:52 -389.795167 0.8005 BFGS: 406 17:08:52 -389.800123 0.8553 BFGS: 407 17:08:53 -389.805639 0.9371 BFGS: 408 17:08:53 -389.815219 1.1048 BFGS: 409 17:08:53 -389.827446 1.3144 BFGS: 410 17:08:53 -389.848272 1.5301 BFGS: 411 17:08:53 -389.867524 1.8113 BFGS: 412 17:08:53 -389.899748 2.0323 BFGS: 413 17:08:53 -389.937520 2.2522 BFGS: 414 17:08:53 -389.988017 2.4142 BFGS: 415 17:08:53 -390.045677 2.5615 BFGS: 416 17:08:54 -390.119305 2.5915 BFGS: 417 17:08:54 -390.190797 2.6907 BFGS: 418 17:08:54 -390.273280 2.7347 BFGS: 419 17:08:54 -390.354540 3.0363 BFGS: 420 17:08:54 -390.445081 3.4054 BFGS: 421 17:08:54 -390.543897 3.6315 BFGS: 422 17:08:54 -390.642344 4.0127 BFGS: 423 17:08:54 -390.767249 4.0836 BFGS: 424 17:08:54 -390.871093 4.4327 BFGS: 425 17:08:55 -391.011143 4.4808 BFGS: 426 17:08:55 -391.131276 4.6271 BFGS: 427 17:08:55 -391.283529 4.6461 BFGS: 428 17:08:55 -391.413669 4.5123 BFGS: 429 17:08:55 -391.573948 4.3504 BFGS: 430 17:08:55 -391.707871 4.0121 BFGS: 431 17:08:55 -391.841555 3.1630 BFGS: 432 17:08:55 -391.963278 3.3171 BFGS: 433 17:08:55 -392.089111 2.3145 BFGS: 434 17:08:56 -392.210076 2.5315 BFGS: 435 17:08:56 -392.350717 2.5291 BFGS: 436 17:08:56 -392.492497 2.4856 BFGS: 437 17:08:56 -392.642341 2.5045 BFGS: 438 17:08:56 -392.793466 2.4459 BFGS: 439 17:08:56 -392.947821 2.5377 BFGS: 440 17:08:56 -393.104384 2.6765 BFGS: 441 17:08:56 -393.263004 2.8433 BFGS: 442 17:08:56 -393.424025 3.0920 BFGS: 443 17:08:57 -393.585409 3.3415 BFGS: 444 17:08:57 -393.746810 3.6354 BFGS: 445 17:08:57 -393.906571 3.9416 BFGS: 446 17:08:57 -394.064481 4.2744 BFGS: 447 17:08:57 -394.220149 4.6017 BFGS: 448 17:08:57 -394.372898 4.9493 BFGS: 449 17:08:57 -394.523271 5.2865 BFGS: 450 17:08:57 -394.670223 5.6324 BFGS: 451 17:08:57 -394.814138 5.9725 BFGS: 452 17:08:58 -394.954883 6.3087 BFGS: 453 17:08:58 -395.093096 6.6267 BFGS: 454 17:08:58 -395.228551 6.9667 BFGS: 455 17:08:58 -395.361039 7.2575 BFGS: 456 17:08:58 -395.490658 7.5956 BFGS: 457 17:08:58 -395.617461 7.8416 BFGS: 458 17:08:58 -395.741837 8.1985 BFGS: 459 17:08:58 -395.863787 8.3782 BFGS: 460 17:08:59 -395.983161 8.7548 BFGS: 461 17:08:59 -396.100692 8.9025 BFGS: 462 17:08:59 -396.214864 9.2392 BFGS: 463 17:08:59 -396.328197 9.4114 BFGS: 464 17:08:59 -396.438035 9.6744 BFGS: 465 17:08:59 -396.547281 9.8642 BFGS: 466 17:08:59 -396.653650 10.0874 BFGS: 467 17:08:59 -396.758303 10.2535 BFGS: 468 17:08:59 -396.859934 10.4486 BFGS: 469 17:09:00 -396.958542 10.5904 BFGS: 470 17:09:00 -397.054527 10.7623 BFGS: 471 17:09:00 -397.147474 10.8747 BFGS: 472 17:09:00 -397.238236 11.0243 BFGS: 473 17:09:00 -397.326098 11.1100 BFGS: 474 17:09:00 -397.411659 11.2303 BFGS: 475 17:09:00 -397.494533 11.3064 BFGS: 476 17:09:00 -397.576353 11.3963 BFGS: 477 17:09:01 -397.655618 11.4601 BFGS: 478 17:09:01 -397.734124 11.5219 BFGS: 479 17:09:01 -397.810457 11.5716 BFGS: 480 17:09:01 -397.886218 11.6131 BFGS: 481 17:09:01 -397.960489 11.6446 BFGS: 482 17:09:01 -398.034805 11.6735 BFGS: 483 17:09:01 -398.108066 11.6930 BFGS: 484 17:09:01 -398.181745 11.7081 BFGS: 485 17:09:01 -398.255199 11.7201 BFGS: 486 17:09:02 -398.329718 11.7213 BFGS: 487 17:09:02 -398.404171 11.7304 BFGS: 488 17:09:02 -398.480435 11.7200 BFGS: 489 17:09:02 -398.557484 11.7281 BFGS: 490 17:09:02 -398.635969 11.7104 BFGS: 491 17:09:02 -398.716565 11.7199 BFGS: 492 17:09:02 -398.799637 11.6748 BFGS: 493 17:09:02 -398.885259 11.7167 BFGS: 494 17:09:02 -398.973746 11.6195 BFGS: 495 17:09:03 -399.065311 11.7295 BFGS: 496 17:09:03 -399.161502 11.5614 BFGS: 497 17:09:03 -399.261039 11.7018 BFGS: 498 17:09:03 -399.366208 11.5646 BFGS: 499 17:09:03 -399.476352 11.6503 BFGS: 500 17:09:03 -399.593982 11.5896 BFGS: 501 17:09:03 -399.719082 11.6395 BFGS: 502 17:09:03 -399.851516 11.6284 BFGS: 503 17:09:03 -399.994289 11.6721 BFGS: 504 17:09:04 -400.145259 11.6963 BFGS: 505 17:09:04 -400.306130 11.7450 BFGS: 506 17:09:04 -400.473190 11.7925 BFGS: 507 17:09:04 -400.645328 11.8407 BFGS: 508 17:09:04 -400.819655 11.8800 BFGS: 509 17:09:04 -400.994739 11.9062 BFGS: 510 17:09:04 -401.170705 11.9158 BFGS: 511 17:09:04 -401.346017 11.8974 BFGS: 512 17:09:05 -401.520463 11.8850 BFGS: 513 17:09:05 -401.694323 11.8065 BFGS: 514 17:09:05 -401.864717 11.7437 BFGS: 515 17:09:05 -402.033514 11.6055 BFGS: 516 17:09:05 -402.198226 11.4764 BFGS: 517 17:09:05 -402.359588 11.2558 BFGS: 518 17:09:05 -402.516696 11.0418 BFGS: 519 17:09:05 -402.669275 10.7346 BFGS: 520 17:09:06 -402.822175 10.6262 BFGS: 521 17:09:06 -402.967003 10.6342 BFGS: 522 17:09:06 -403.131497 10.5399 BFGS: 523 17:09:06 -403.266523 10.4390 BFGS: 524 17:09:06 -403.448434 10.4203 BFGS: 525 17:09:06 -403.604806 10.1642 BFGS: 526 17:09:06 -403.796796 10.2581 BFGS: 527 17:09:06 -403.998932 9.8600 BFGS: 528 17:09:07 -404.208225 10.0577 BFGS: 529 17:09:07 -404.423925 9.8248 BFGS: 530 17:09:07 -404.643380 9.8563 BFGS: 531 17:09:07 -404.871940 9.8196 BFGS: 532 17:09:07 -405.104471 9.8168 BFGS: 533 17:09:07 -405.345281 9.8464 BFGS: 534 17:09:07 -405.590578 9.8608 BFGS: 535 17:09:07 -405.841972 9.9131 BFGS: 536 17:09:08 -406.098111 9.9440 BFGS: 537 17:09:08 -406.360657 10.0115 BFGS: 538 17:09:08 -406.625315 10.0512 BFGS: 539 17:09:08 -406.895821 10.1218 BFGS: 540 17:09:08 -407.168667 10.1619 BFGS: 541 17:09:08 -407.445543 10.2244 BFGS: 542 17:09:08 -407.724462 10.2545 BFGS: 543 17:09:08 -408.009161 10.3081 BFGS: 544 17:09:09 -408.296560 10.3148 BFGS: 545 17:09:09 -408.589970 10.3462 BFGS: 546 17:09:09 -408.887739 10.3119 BFGS: 547 17:09:09 -409.193432 10.3086 BFGS: 548 17:09:09 -409.508608 10.2222 BFGS: 549 17:09:09 -409.829857 10.1339 BFGS: 550 17:09:09 -410.171620 9.9781 BFGS: 551 17:09:09 -410.513631 9.7661 BFGS: 552 17:09:10 -410.898647 9.5193 BFGS: 553 17:09:10 -411.259163 9.2121 BFGS: 554 17:09:10 -411.699671 9.9803 BFGS: 555 17:09:10 -412.099389 9.9407 BFGS: 556 17:09:10 -412.599045 10.5017 BFGS: 557 17:09:10 -413.108646 10.4869 BFGS: 558 17:09:10 -413.731047 10.6199 BFGS: 559 17:09:10 -414.353001 11.6787 BFGS: 560 17:09:11 -414.892002 12.9719 BFGS: 561 17:09:11 -415.461216 14.2297 BFGS: 562 17:09:11 -416.007901 15.2165 BFGS: 563 17:09:11 -416.623100 16.4060 BFGS: 564 17:09:11 -417.265806 17.3105 BFGS: 565 17:09:11 -417.977635 18.2409 BFGS: 566 17:09:11 -418.713925 19.0104 BFGS: 567 17:09:12 -419.430511 19.4207 BFGS: 568 17:09:12 -420.149395 19.6462 BFGS: 569 17:09:12 -420.819491 19.2101 BFGS: 570 17:09:12 -421.516376 18.5283 BFGS: 571 17:09:12 -422.122788 17.0958 BFGS: 572 17:09:12 -422.690919 15.8250 BFGS: 573 17:09:12 -423.186842 14.0270 BFGS: 574 17:09:12 -423.608076 12.8488 BFGS: 575 17:09:13 -423.994504 11.4376 BFGS: 576 17:09:13 -424.341573 10.8677 BFGS: 577 17:09:13 -424.690653 10.3563 BFGS: 578 17:09:13 -425.005253 9.8731 BFGS: 579 17:09:13 -425.342515 9.2835 BFGS: 580 17:09:13 -425.647106 8.7332 BFGS: 581 17:09:13 -425.978338 8.0967 BFGS: 582 17:09:13 -426.285528 7.4888 BFGS: 583 17:09:14 -426.614321 6.8168 BFGS: 584 17:09:14 -426.926275 6.1952 BFGS: 585 17:09:14 -427.254520 6.0711 BFGS: 586 17:09:14 -427.569193 5.8854 BFGS: 587 17:09:14 -427.896497 5.8919 BFGS: 588 17:09:14 -428.208418 6.0854 BFGS: 589 17:09:14 -428.516716 6.2432 BFGS: 590 17:09:14 -428.788872 6.3947 BFGS: 591 17:09:15 -429.002666 6.7094 BFGS: 592 17:09:15 -429.239340 7.0107 BFGS: 593 17:09:15 -429.433717 7.3526 BFGS: 594 17:09:15 -429.640974 7.1766 BFGS: 595 17:09:15 -429.804978 7.2254 BFGS: 596 17:09:15 -429.961701 6.9408 BFGS: 597 17:09:15 -430.102995 6.9818 BFGS: 598 17:09:16 -430.248196 6.9867 BFGS: 599 17:09:16 -430.384546 7.3233 BFGS: 600 17:09:16 -430.528046 7.4407 BFGS: 601 17:09:16 -430.671202 7.6366 BFGS: 602 17:09:16 -430.822348 7.7751 BFGS: 603 17:09:16 -430.979836 7.8576 BFGS: 604 17:09:16 -431.144693 7.9400 BFGS: 605 17:09:16 -431.317676 7.8938 BFGS: 606 17:09:17 -431.496756 7.8963 BFGS: 607 17:09:17 -431.684562 7.7133 BFGS: 608 17:09:17 -431.875495 7.6202 BFGS: 609 17:09:17 -432.074592 7.3068 BFGS: 610 17:09:17 -432.272874 7.1216 BFGS: 611 17:09:17 -432.479061 6.7305 BFGS: 612 17:09:17 -432.682574 6.4623 BFGS: 613 17:09:17 -432.892634 6.0712 BFGS: 614 17:09:18 -433.101639 5.7432 BFGS: 615 17:09:18 -433.320499 5.4085 BFGS: 616 17:09:18 -433.538618 5.1812 BFGS: 617 17:09:18 -433.772595 5.1044 BFGS: 618 17:09:18 -434.011185 4.9046 BFGS: 619 17:09:18 -434.254257 4.7385 BFGS: 620 17:09:18 -434.491118 4.4467 BFGS: 621 17:09:18 -434.723664 4.2125 BFGS: 622 17:09:19 -434.953811 4.2163 BFGS: 623 17:09:19 -435.181231 4.2546 BFGS: 624 17:09:19 -435.406892 4.2594 BFGS: 625 17:09:19 -435.628012 4.2324 BFGS: 626 17:09:19 -435.846278 4.1577 BFGS: 627 17:09:19 -436.054749 4.0360 BFGS: 628 17:09:19 -436.256796 3.8611 BFGS: 629 17:09:19 -436.445816 4.5010 BFGS: 630 17:09:20 -436.632146 4.7525 BFGS: 631 17:09:20 -436.811392 5.5985 BFGS: 632 17:09:20 -436.998797 6.0992 BFGS: 633 17:09:20 -437.183979 6.7445 BFGS: 634 17:09:20 -437.375487 7.3802 BFGS: 635 17:09:20 -437.567744 8.0509 BFGS: 636 17:09:20 -437.709724 8.6901 BFGS: 637 17:09:21 -437.952034 9.3021 BFGS: 638 17:09:21 -438.189822 9.9648 BFGS: 639 17:09:21 -438.425885 10.6354 BFGS: 640 17:09:21 -438.661213 11.3053 BFGS: 641 17:09:21 -438.896845 11.9703 BFGS: 642 17:09:21 -439.133198 12.6165 BFGS: 643 17:09:21 -439.370549 13.2378 BFGS: 644 17:09:21 -439.611362 13.8104 BFGS: 645 17:09:22 -439.855525 14.3519 BFGS: 646 17:09:22 -440.106578 14.8110 BFGS: 647 17:09:22 -440.360791 15.2387 BFGS: 648 17:09:22 -440.622506 15.5514 BFGS: 649 17:09:22 -440.885936 15.8783 BFGS: 650 17:09:22 -441.157145 16.0267 BFGS: 651 17:09:22 -441.425078 16.2436 BFGS: 652 17:09:22 -441.698062 16.2691 BFGS: 653 17:09:23 -441.971777 16.3325 BFGS: 654 17:09:23 -442.245629 16.2711 BFGS: 655 17:09:23 -442.531383 16.1905 BFGS: 656 17:09:23 -442.803613 16.0587 BFGS: 657 17:09:23 -443.103579 15.8502 BFGS: 658 17:09:23 -443.380871 15.6594 BFGS: 659 17:09:23 -443.689223 15.3416 BFGS: 660 17:09:24 -443.985338 15.0850 BFGS: 661 17:09:24 -444.312001 14.6573 BFGS: 662 17:09:24 -444.632273 14.5599 BFGS: 663 17:09:24 -444.988926 14.5027 BFGS: 664 17:09:24 -445.338358 14.9234 BFGS: 665 17:09:24 -445.723975 14.7542 BFGS: 666 17:09:24 -446.119330 15.0749 BFGS: 667 17:09:24 -446.526349 14.8484 BFGS: 668 17:09:25 -446.911018 15.0295 BFGS: 669 17:09:25 -447.256255 14.7455 BFGS: 670 17:09:25 -447.590668 14.7821 BFGS: 671 17:09:25 -447.903565 14.4611 BFGS: 672 17:09:25 -448.211597 14.3533 BFGS: 673 17:09:25 -448.510771 13.9851 BFGS: 674 17:09:25 -448.807653 13.8050 BFGS: 675 17:09:25 -449.102383 13.3694 BFGS: 676 17:09:26 -449.396725 13.1469 BFGS: 677 17:09:26 -449.692795 12.6907 BFGS: 678 17:09:26 -449.992438 12.4112 BFGS: 679 17:09:26 -450.298265 11.9582 BFGS: 680 17:09:26 -450.611210 11.6298 BFGS: 681 17:09:26 -450.934393 11.1953 BFGS: 682 17:09:26 -451.270482 10.8473 BFGS: 683 17:09:26 -451.624265 10.4347 BFGS: 684 17:09:27 -451.998291 10.0925 BFGS: 685 17:09:27 -452.398523 9.7189 BFGS: 686 17:09:27 -452.830902 9.4014 BFGS: 687 17:09:27 -453.298899 9.0875 BFGS: 688 17:09:27 -453.820188 8.8079 BFGS: 689 17:09:27 -454.391187 8.5690 BFGS: 690 17:09:27 -455.060412 8.6930 BFGS: 691 17:09:27 -455.777862 8.7656 BFGS: 692 17:09:28 -456.495694 8.9134 BFGS: 693 17:09:28 -457.176502 8.8480 BFGS: 694 17:09:28 -457.855090 9.4498 BFGS: 695 17:09:28 -458.548668 10.2248 BFGS: 696 17:09:28 -459.230437 10.6048 BFGS: 697 17:09:28 -459.842522 11.0272 BFGS: 698 17:09:28 -460.298120 10.5941 BFGS: 699 17:09:28 -460.717931 10.4544 BFGS: 700 17:09:29 -461.061940 9.4824 BFGS: 701 17:09:29 -461.399624 8.8172 BFGS: 702 17:09:29 -461.704898 7.7847 BFGS: 703 17:09:29 -462.005083 7.0373 BFGS: 704 17:09:29 -462.287584 6.2714 BFGS: 705 17:09:29 -462.555964 5.7086 BFGS: 706 17:09:29 -462.815610 5.4662 BFGS: 707 17:09:30 -463.044967 5.1015 BFGS: 708 17:09:30 -463.280628 4.4628 BFGS: 709 17:09:30 -463.453494 4.7700 BFGS: 710 17:09:30 -463.673232 4.1064 BFGS: 711 17:09:30 -463.871418 4.2449 BFGS: 712 17:09:30 -464.044708 3.8801 BFGS: 713 17:09:30 -464.193719 3.8296 BFGS: 714 17:09:30 -464.324332 3.6039 BFGS: 715 17:09:31 -464.433960 3.5023 BFGS: 716 17:09:31 -464.530252 3.3285 BFGS: 717 17:09:31 -464.610607 3.1806 BFGS: 718 17:09:31 -464.682026 3.0169 BFGS: 719 17:09:31 -464.743107 2.8142 BFGS: 720 17:09:31 -464.798517 2.6223 BFGS: 721 17:09:31 -464.847233 2.3497 BFGS: 722 17:09:32 -464.891978 2.0837 BFGS: 723 17:09:32 -464.932294 1.6765 BFGS: 724 17:09:32 -464.964238 1.7850 BFGS: 725 17:09:32 -464.992833 1.2978 BFGS: 726 17:09:32 -465.016822 1.1389 BFGS: 727 17:09:32 -465.040982 1.1021 BFGS: 728 17:09:32 -465.071048 0.8256 BFGS: 729 17:09:32 -465.104971 0.6078 BFGS: 730 17:09:33 -465.127363 0.6946 BFGS: 731 17:09:33 -465.142402 0.7181 BFGS: 732 17:09:33 -465.148901 0.6467 BFGS: 733 17:09:33 -465.157114 0.5779 BFGS: 734 17:09:33 -465.161909 0.6546 BFGS: 735 17:09:33 -465.167033 0.6952 BFGS: 736 17:09:33 -465.172637 0.7627 BFGS: 737 17:09:34 -465.178874 0.6196 BFGS: 738 17:09:34 -465.183359 0.5563 BFGS: 739 17:09:34 -465.186219 0.4875 BFGS: 740 17:09:34 -465.189293 0.4580 BFGS: 741 17:09:34 -465.193801 0.5425 BFGS: 742 17:09:34 -465.200531 0.5567 BFGS: 743 17:09:34 -465.208729 0.4986 BFGS: 744 17:09:34 -465.217906 0.5378 BFGS: 745 17:09:35 -465.226713 0.5534 BFGS: 746 17:09:35 -465.234534 0.5665 BFGS: 747 17:09:35 -465.241881 0.6126 BFGS: 748 17:09:35 -465.249422 0.6140 BFGS: 749 17:09:35 -465.257219 0.5607 BFGS: 750 17:09:35 -465.266273 0.5659 BFGS: 751 17:09:35 -465.279120 0.6465 BFGS: 752 17:09:36 -465.294910 0.6463 BFGS: 753 17:09:36 -465.309416 0.7923 BFGS: 754 17:09:36 -465.322149 0.7782 BFGS: 755 17:09:36 -465.332020 0.6185 BFGS: 756 17:09:36 -465.337169 0.5695 BFGS: 757 17:09:36 -465.340580 0.4007 BFGS: 758 17:09:36 -465.343479 0.3407 BFGS: 759 17:09:36 -465.346911 0.3288 BFGS: 760 17:09:37 -465.349984 0.2762 BFGS: 761 17:09:37 -465.351766 0.2420 BFGS: 762 17:09:37 -465.352994 0.2282 BFGS: 763 17:09:37 -465.354203 0.2339 BFGS: 764 17:09:37 -465.355430 0.2430 BFGS: 765 17:09:37 -465.356692 0.2168 BFGS: 766 17:09:37 -465.357912 0.2663 BFGS: 767 17:09:38 -465.359433 0.3242 BFGS: 768 17:09:38 -465.361644 0.3973 BFGS: 769 17:09:38 -465.364747 0.4845 BFGS: 770 17:09:38 -465.368898 0.5227 BFGS: 771 17:09:38 -465.374410 0.5447 BFGS: 772 17:09:38 -465.381071 0.4537 BFGS: 773 17:09:38 -465.386835 0.3326 BFGS: 774 17:09:38 -465.389937 0.2536 BFGS: 775 17:09:39 -465.390910 0.1631 BFGS: 776 17:09:39 -465.391100 0.1341 BFGS: 777 17:09:39 -465.391268 0.1408 BFGS: 778 17:09:39 -465.391351 0.1298 BFGS: 779 17:09:39 -465.391457 0.1384 BFGS: 780 17:09:39 -465.391487 0.1456 BFGS: 781 17:09:39 -465.391516 0.1418 BFGS: 782 17:09:40 -465.391543 0.1435 BFGS: 783 17:09:40 -465.391560 0.1469 BFGS: 784 17:09:40 -465.391586 0.1482 BFGS: 785 17:09:40 -465.391598 0.1484 BFGS: 786 17:09:40 -465.391606 0.1439 BFGS: 787 17:09:40 -465.391609 0.1438 BFGS: 788 17:09:40 -465.391612 0.1439 BFGS: 789 17:09:40 -465.391613 0.1438 BFGS: 790 17:09:41 -465.391616 0.1460 BFGS: 791 17:09:41 -465.391617 0.1487 BFGS: 792 17:09:41 -465.391618 0.1494 BFGS: 793 17:09:41 -465.391618 0.1498 BFGS: 794 17:09:41 -465.391619 0.1497 BFGS: 795 17:09:41 -465.391619 0.1496 BFGS: 796 17:09:41 -465.391619 0.1494 BFGS: 797 17:09:42 -465.391619 0.1494 BFGS: 798 17:09:42 -465.391619 0.1495 BFGS: 799 17:09:42 -465.391619 0.1494 BFGS: 800 17:09:42 -465.391619 0.1494 BFGS: 801 17:09:42 -465.391619 0.1494 BFGS: 802 17:09:42 -465.391619 0.1493 BFGS: 803 17:09:42 -465.391619 0.1491 BFGS: 804 17:09:42 -465.391619 0.1488 BFGS: 805 17:09:43 -465.391620 0.1483 BFGS: 806 17:09:43 -465.391621 0.1473 BFGS: 807 17:09:43 -465.391625 0.1458 BFGS: 808 17:09:43 -465.391634 0.1431 BFGS: 809 17:09:43 -465.391659 0.1387 BFGS: 810 17:09:43 -465.391722 0.1325 BFGS: 811 17:09:43 -465.391881 0.1285 BFGS: 812 17:09:44 -465.392249 0.1626 BFGS: 813 17:09:44 -465.392967 0.1923 BFGS: 814 17:09:44 -465.393923 0.1733 BFGS: 815 17:09:44 -465.394568 0.0898 BFGS: 816 17:09:44 -465.394730 0.0199 BFGS: 817 17:09:44 -465.394743 0.0024 BFGS: 818 17:09:44 -465.394744 0.0006 BFGS: 819 17:09:44 -465.394744 0.0004 BFGS: 820 17:09:45 -465.394744 0.0001 BFGS: 821 17:09:45 -465.394744 0.0000 BFGS: 822 17:09:45 -465.394744 0.0000 BFGS: 823 17:09:45 -465.394744 0.0000 BFGS: 824 17:09:45 -465.394744 0.0000 BFGS: 825 17:09:45 -465.394744 0.0000 BFGS: 826 17:09:45 -465.394744 0.0000 BFGS: 827 17:09:46 -465.394744 0.0000 BFGS: 828 17:09:46 -465.394744 0.0000 Minimization converged after 828 steps. Maximum force component: 6.365541480046498e-09 eV/Angstrom Maximum stress component: 1.2150842365525717e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.77941935 0.52107311 0.9496794 ] [0.22058065 0.47892689 0.0503206 ] [0.58608669 0.6258911 0.00855566] [0.41391331 0.3741089 0.99144434] [0.73895288 0.71633957 0.13574647] [0.26104712 0.28366043 0.86425353] [0.34204058 0.5186676 0.17360136] [0.65795942 0.4813324 0.82639864] [0.46988492 0.74868019 0.19688695] [0.53011508 0.25131981 0.80311305] [0.61021112 0.4892467 0.11760335] [0.38978888 0.5107533 0.88239665] [0.03866531 0.24084645 0.03946073] [0.96133469 0.75915355 0.96053927] [0.05604611 0.16763776 0.22178489] [0.94395389 0.83236224 0.77821511] [0.29418558 0.8366849 0.10729884] [0.70581442 0.1633151 0.89270116] [0.60780629 0.8415103 0.45488884] [0.39219371 0.1584897 0.54511116] [0.82469965 0.50078471 0.33062605] [0.17530035 0.49921529 0.66937395]] cellpar = Cell([[4.257697405392773, -2.5611738946048233, -1.7173229510476666], [-2.4826733865119652, 7.469287455101122, 1.4420412968854392], [4.7571186801915575, -6.095334833314065, 4.837055006723886]]) forces = [[-5.24617916e-09 -2.09707904e-09 2.84796713e-09] [ 5.24617916e-09 2.09707904e-09 -2.84796713e-09] [-6.36554148e-09 2.47405913e-10 2.50211187e-09] [ 6.36554148e-09 -2.47405913e-10 -2.50211187e-09] [ 2.00663764e-09 6.44626196e-10 2.01749224e-10] [-2.00663764e-09 -6.44626196e-10 -2.01749224e-10] [-3.42931460e-09 -1.10321186e-09 4.55569275e-09] [ 3.42931460e-09 1.10321186e-09 -4.55569275e-09] [-1.40702969e-09 5.50315290e-10 3.93176844e-09] [ 1.40702969e-09 -5.50315290e-10 -3.93176844e-09] [-7.11849682e-10 5.25870083e-10 -5.74635903e-10] [ 7.11849682e-10 -5.25870083e-10 5.74635903e-10] [ 1.46642016e-10 -8.74739543e-10 -1.75988513e-09] [-1.46642016e-10 8.74739543e-10 1.75988513e-09] [ 1.17601812e-09 -3.51065226e-10 -2.74497487e-09] [-1.17601812e-09 3.51065226e-10 2.74497487e-09] [-5.43790786e-10 -1.83831059e-09 6.58500796e-10] [ 5.43790786e-10 1.83831059e-09 -6.58500796e-10] [-3.63718353e-10 2.53816025e-09 5.80938333e-10] [ 3.63718353e-10 -2.53816025e-09 -5.80938333e-10] [ 2.07000794e-09 -3.18483940e-10 -3.23078991e-09] [-2.07000794e-09 3.18483940e-10 3.23078991e-09]] stress = [-8.67780960e-11 1.21508424e-10 -4.14816002e-11 -2.74049302e-11 -6.46725967e-11 5.84561150e-11] energy per atom = -21.15430653638124 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2