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 16:53:44 -6.217589 176.617952 BFGS: 1 16:53:44 -45.683750 76.718025 BFGS: 2 16:53:45 -70.603409 86.640885 BFGS: 3 16:53:45 -86.210035 72.603815 BFGS: 4 16:53:45 -96.676861 71.523419 BFGS: 5 16:53:45 -106.975313 60.298859 BFGS: 6 16:53:46 -116.683631 55.899096 BFGS: 7 16:53:47 -124.975702 46.352865 BFGS: 8 16:53:47 -132.422751 41.080389 BFGS: 9 16:53:47 -138.482534 35.346019 BFGS: 10 16:53:48 -143.530561 31.954989 BFGS: 11 16:53:48 -147.883837 27.070533 BFGS: 12 16:53:49 -151.295565 24.214821 BFGS: 13 16:53:49 -154.034505 22.191452 BFGS: 14 16:53:49 -156.420050 19.759792 BFGS: 15 16:53:50 -158.570856 18.419029 BFGS: 16 16:53:50 -160.570097 16.717349 BFGS: 17 16:53:50 -162.498716 15.376191 BFGS: 18 16:53:51 -164.350357 13.939867 BFGS: 19 16:53:51 -166.128323 12.581219 BFGS: 20 16:53:51 -167.810839 11.147865 BFGS: 21 16:53:51 -169.357242 9.792202 BFGS: 22 16:53:52 -170.763532 8.516294 BFGS: 23 16:53:52 -172.046212 7.360398 BFGS: 24 16:53:53 -173.252924 6.769491 BFGS: 25 16:53:53 -174.431892 6.498321 BFGS: 26 16:53:54 -175.617485 6.272737 BFGS: 27 16:53:54 -176.855583 6.048430 BFGS: 28 16:53:54 -178.219240 6.950238 BFGS: 29 16:53:55 -179.817819 8.402353 BFGS: 30 16:53:55 -181.784416 10.242821 BFGS: 31 16:53:55 -184.236883 12.282269 BFGS: 32 16:53:56 -187.199935 13.685526 BFGS: 33 16:53:56 -190.454171 12.062223 BFGS: 34 16:53:57 -192.950410 11.201595 BFGS: 35 16:53:57 -194.360097 7.426659 BFGS: 36 16:53:58 -195.593978 9.394460 BFGS: 37 16:53:58 -196.966776 11.432751 BFGS: 38 16:53:59 -198.360759 12.854901 BFGS: 39 16:53:59 -199.710692 14.642117 BFGS: 40 16:54:00 -201.021129 16.080717 BFGS: 41 16:54:00 -202.189859 12.376345 BFGS: 42 16:54:00 -202.862010 15.079093 BFGS: 43 16:54:01 -203.861710 11.381362 BFGS: 44 16:54:01 -204.874947 11.723683 BFGS: 45 16:54:01 -205.821655 11.799245 BFGS: 46 16:54:01 -206.754905 12.019197 BFGS: 47 16:54:01 -207.661885 12.278251 BFGS: 48 16:54:01 -208.552958 12.616607 BFGS: 49 16:54:01 -209.424425 12.955279 BFGS: 50 16:54:01 -210.285776 13.298073 BFGS: 51 16:54:01 -211.149009 13.617514 BFGS: 52 16:54:01 -212.037936 13.926926 BFGS: 53 16:54:01 -212.974839 14.246718 BFGS: 54 16:54:01 -213.960843 14.632489 BFGS: 55 16:54:01 -214.953508 15.117081 BFGS: 56 16:54:01 -215.925347 15.676940 BFGS: 57 16:54:01 -216.819904 16.173801 BFGS: 58 16:54:01 -217.784818 16.025104 BFGS: 59 16:54:02 -219.018726 14.542381 BFGS: 60 16:54:02 -220.148399 12.733151 BFGS: 61 16:54:02 -221.108817 11.680872 BFGS: 62 16:54:02 -222.013542 10.894214 BFGS: 63 16:54:02 -222.894998 10.539117 BFGS: 64 16:54:02 -223.785021 10.438333 BFGS: 65 16:54:02 -224.668284 10.407518 BFGS: 66 16:54:02 -225.549055 10.785256 BFGS: 67 16:54:02 -226.417646 11.628408 BFGS: 68 16:54:02 -227.248801 12.196132 BFGS: 69 16:54:02 -228.000319 12.146007 BFGS: 70 16:54:02 -228.649608 11.376023 BFGS: 71 16:54:02 -229.230057 10.273469 BFGS: 72 16:54:02 -229.785585 9.581276 BFGS: 73 16:54:02 -230.313058 9.151388 BFGS: 74 16:54:03 -230.822480 9.107713 BFGS: 75 16:54:03 -231.305908 9.566849 BFGS: 76 16:54:03 -231.767461 9.788462 BFGS: 77 16:54:03 -232.213025 10.208039 BFGS: 78 16:54:03 -232.640985 10.402121 BFGS: 79 16:54:04 -233.066333 10.911673 BFGS: 80 16:54:04 -233.483243 11.074424 BFGS: 81 16:54:04 -233.907334 11.522685 BFGS: 82 16:54:05 -234.335493 11.802699 BFGS: 83 16:54:05 -234.769694 12.125416 BFGS: 84 16:54:05 -235.235234 12.351097 BFGS: 85 16:54:06 -235.781520 12.862802 BFGS: 86 16:54:06 -236.493242 12.955059 BFGS: 87 16:54:07 -237.467477 14.187525 BFGS: 88 16:54:07 -238.549018 12.696991 BFGS: 89 16:54:08 -239.603156 13.381164 BFGS: 90 16:54:08 -240.977974 15.923905 BFGS: 91 16:54:08 -242.579775 15.404465 BFGS: 92 16:54:09 -243.921058 15.176702 BFGS: 93 16:54:10 -245.439959 11.436451 BFGS: 94 16:54:10 -246.801623 14.405927 BFGS: 95 16:54:11 -248.015925 15.564263 BFGS: 96 16:54:12 -249.178283 16.047332 BFGS: 97 16:54:12 -250.327495 15.719000 BFGS: 98 16:54:13 -251.462948 14.966173 BFGS: 99 16:54:14 -252.590517 13.836788 BFGS: 100 16:54:14 -253.710257 12.739366 BFGS: 101 16:54:15 -254.837035 11.880656 BFGS: 102 16:54:15 -255.982860 12.323495 BFGS: 103 16:54:16 -257.164457 14.648776 BFGS: 104 16:54:16 -258.279964 16.223083 BFGS: 105 16:54:16 -259.323935 16.333086 BFGS: 106 16:54:17 -260.245397 16.557406 BFGS: 107 16:54:17 -261.237791 16.318562 BFGS: 108 16:54:18 -262.288195 16.068760 BFGS: 109 16:54:19 -263.355885 14.424227 BFGS: 110 16:54:19 -264.319446 12.875100 BFGS: 111 16:54:19 -265.188314 11.063922 BFGS: 112 16:54:20 -265.941622 9.865851 BFGS: 113 16:54:20 -266.689882 9.146176 BFGS: 114 16:54:20 -267.360844 8.200615 BFGS: 115 16:54:21 -268.097383 7.346249 BFGS: 116 16:54:21 -268.760303 6.324699 BFGS: 117 16:54:21 -269.507245 5.394602 BFGS: 118 16:54:21 -270.212870 4.800767 BFGS: 119 16:54:22 -270.973722 4.486981 BFGS: 120 16:54:22 -271.680368 4.511839 BFGS: 121 16:54:22 -272.414248 4.602415 BFGS: 122 16:54:23 -273.068058 4.407309 BFGS: 123 16:54:23 -273.600664 4.509473 BFGS: 124 16:54:23 -274.092340 4.561633 BFGS: 125 16:54:24 -274.571292 4.599748 BFGS: 126 16:54:24 -275.047487 4.596814 BFGS: 127 16:54:24 -275.529470 4.591845 BFGS: 128 16:54:25 -276.018279 4.570163 BFGS: 129 16:54:25 -276.517668 4.541448 BFGS: 130 16:54:25 -277.027511 4.501800 BFGS: 131 16:54:25 -277.548332 4.824811 BFGS: 132 16:54:26 -278.078089 5.514567 BFGS: 133 16:54:26 -278.614087 6.312907 BFGS: 134 16:54:26 -279.152885 7.146694 BFGS: 135 16:54:27 -279.692201 8.006431 BFGS: 136 16:54:27 -280.226295 8.866093 BFGS: 137 16:54:27 -280.745968 9.683763 BFGS: 138 16:54:27 -281.241068 10.392488 BFGS: 139 16:54:27 -281.713439 10.917539 BFGS: 140 16:54:27 -282.167481 11.213186 BFGS: 141 16:54:28 -282.607521 11.310812 BFGS: 142 16:54:28 -283.047980 11.278444 BFGS: 143 16:54:28 -283.488029 11.169251 BFGS: 144 16:54:28 -283.935017 11.384725 BFGS: 145 16:54:28 -284.373775 11.586492 BFGS: 146 16:54:28 -284.828203 11.652692 BFGS: 147 16:54:28 -285.259746 11.751703 BFGS: 148 16:54:28 -285.705957 11.725446 BFGS: 149 16:54:28 -286.145299 11.643728 BFGS: 150 16:54:28 -286.588928 11.482788 BFGS: 151 16:54:28 -287.033429 11.221099 BFGS: 152 16:54:28 -287.476391 10.898888 BFGS: 153 16:54:28 -287.922522 10.442683 BFGS: 154 16:54:28 -288.361147 9.939284 BFGS: 155 16:54:28 -288.805816 9.273213 BFGS: 156 16:54:28 -289.242558 8.559230 BFGS: 157 16:54:28 -289.689194 8.255506 BFGS: 158 16:54:28 -290.129125 8.012302 BFGS: 159 16:54:28 -290.555839 7.642943 BFGS: 160 16:54:28 -290.975446 7.454392 BFGS: 161 16:54:28 -291.384824 7.000570 BFGS: 162 16:54:28 -291.790515 6.915360 BFGS: 163 16:54:28 -292.192282 6.434661 BFGS: 164 16:54:28 -292.597469 6.378874 BFGS: 165 16:54:28 -292.996184 6.017310 BFGS: 166 16:54:28 -293.391579 5.925695 BFGS: 167 16:54:28 -293.784049 5.696022 BFGS: 168 16:54:29 -294.175735 5.618653 BFGS: 169 16:54:29 -294.566286 5.495157 BFGS: 170 16:54:29 -294.953800 5.467488 BFGS: 171 16:54:29 -295.338131 5.453445 BFGS: 172 16:54:29 -295.716642 5.521617 BFGS: 173 16:54:29 -296.089874 5.744457 BFGS: 174 16:54:29 -296.457360 6.033299 BFGS: 175 16:54:29 -296.818908 6.303921 BFGS: 176 16:54:29 -297.174195 6.547156 BFGS: 177 16:54:29 -297.523552 6.949291 BFGS: 178 16:54:29 -297.866573 7.477647 BFGS: 179 16:54:30 -298.201503 8.063987 BFGS: 180 16:54:30 -298.526264 8.699781 BFGS: 181 16:54:30 -298.838992 9.338983 BFGS: 182 16:54:31 -299.135645 9.948798 BFGS: 183 16:54:31 -299.419038 10.439717 BFGS: 184 16:54:31 -299.694724 10.772507 BFGS: 185 16:54:31 -299.974346 10.879441 BFGS: 186 16:54:31 -300.263440 10.790698 BFGS: 187 16:54:31 -300.560030 10.500832 BFGS: 188 16:54:31 -300.856024 10.121829 BFGS: 189 16:54:31 -301.149620 9.620869 BFGS: 190 16:54:31 -301.434164 9.150646 BFGS: 191 16:54:31 -301.713607 8.568749 BFGS: 192 16:54:31 -301.978986 8.132440 BFGS: 193 16:54:32 -302.243347 7.512880 BFGS: 194 16:54:32 -302.489594 7.138041 BFGS: 195 16:54:32 -302.738807 6.571621 BFGS: 196 16:54:32 -302.974660 6.148150 BFGS: 197 16:54:32 -303.209269 5.693447 BFGS: 198 16:54:32 -303.437120 5.257150 BFGS: 199 16:54:32 -303.662095 4.852776 BFGS: 200 16:54:32 -303.883464 4.438728 BFGS: 201 16:54:32 -304.102154 4.063535 BFGS: 202 16:54:33 -304.318606 3.673262 BFGS: 203 16:54:33 -304.532878 3.645944 BFGS: 204 16:54:33 -304.745617 3.744006 BFGS: 205 16:54:33 -304.956911 3.847033 BFGS: 206 16:54:34 -305.167266 3.952846 BFGS: 207 16:54:34 -305.376794 4.060866 BFGS: 208 16:54:35 -305.585870 4.173143 BFGS: 209 16:54:35 -305.794637 4.284399 BFGS: 210 16:54:35 -306.003112 4.398311 BFGS: 211 16:54:36 -306.211736 4.513137 BFGS: 212 16:54:36 -306.420640 4.629162 BFGS: 213 16:54:36 -306.629702 4.747479 BFGS: 214 16:54:37 -306.838817 4.867124 BFGS: 215 16:54:37 -307.048751 4.988292 BFGS: 216 16:54:37 -307.259047 5.109755 BFGS: 217 16:54:38 -307.469661 5.233660 BFGS: 218 16:54:38 -307.680804 5.358638 BFGS: 219 16:54:38 -307.892655 5.485604 BFGS: 220 16:54:39 -308.105090 5.613833 BFGS: 221 16:54:39 -308.318022 5.746091 BFGS: 222 16:54:39 -308.531317 5.878639 BFGS: 223 16:54:40 -308.745236 6.013123 BFGS: 224 16:54:40 -308.959224 6.151192 BFGS: 225 16:54:40 -309.173815 6.291283 BFGS: 226 16:54:41 -309.388730 6.435342 BFGS: 227 16:54:41 -309.603673 6.583266 BFGS: 228 16:54:42 -309.818668 6.733765 BFGS: 229 16:54:42 -310.033679 6.888212 BFGS: 230 16:54:42 -310.248994 7.047223 BFGS: 231 16:54:43 -310.464285 7.210054 BFGS: 232 16:54:43 -310.679680 7.374660 BFGS: 233 16:54:43 -310.895112 7.544016 BFGS: 234 16:54:44 -311.111021 7.717173 BFGS: 235 16:54:44 -311.327290 7.895855 BFGS: 236 16:54:44 -311.544383 8.074009 BFGS: 237 16:54:45 -311.760777 8.258682 BFGS: 238 16:54:45 -311.973431 8.455568 BFGS: 239 16:54:45 -312.200281 8.583556 BFGS: 240 16:54:45 -312.423078 8.740569 BFGS: 241 16:54:46 -312.646114 8.982730 BFGS: 242 16:54:46 -312.869697 9.402213 BFGS: 243 16:54:46 -313.093831 9.827359 BFGS: 244 16:54:46 -313.318613 10.257053 BFGS: 245 16:54:47 -313.544795 10.695495 BFGS: 246 16:54:47 -313.772630 11.141424 BFGS: 247 16:54:47 -314.002132 11.600771 BFGS: 248 16:54:47 -314.233755 12.066127 BFGS: 249 16:54:48 -314.466816 12.544669 BFGS: 250 16:54:48 -314.702299 13.013113 BFGS: 251 16:54:48 -314.939557 13.487899 BFGS: 252 16:54:49 -315.180109 13.920948 BFGS: 253 16:54:49 -315.422966 14.337627 BFGS: 254 16:54:50 -315.668841 14.698137 BFGS: 255 16:54:50 -315.917593 15.019115 BFGS: 256 16:54:50 -316.167757 15.278251 BFGS: 257 16:54:50 -316.418728 15.502912 BFGS: 258 16:54:50 -316.670642 15.656526 BFGS: 259 16:54:50 -316.922919 15.788413 BFGS: 260 16:54:51 -317.176065 15.852622 BFGS: 261 16:54:51 -317.429883 15.903116 BFGS: 262 16:54:51 -317.685805 15.897257 BFGS: 263 16:54:51 -317.943726 15.881615 BFGS: 264 16:54:51 -318.204297 15.820190 BFGS: 265 16:54:51 -318.468390 15.750724 BFGS: 266 16:54:51 -318.736203 15.647214 BFGS: 267 16:54:51 -319.007851 15.540218 BFGS: 268 16:54:51 -319.282612 15.410020 BFGS: 269 16:54:52 -319.561393 15.275376 BFGS: 270 16:54:52 -319.843859 15.124357 BFGS: 271 16:54:52 -320.129314 14.977079 BFGS: 272 16:54:52 -320.417816 14.813873 BFGS: 273 16:54:52 -320.709485 14.653662 BFGS: 274 16:54:53 -321.003595 14.484448 BFGS: 275 16:54:53 -321.299933 14.317487 BFGS: 276 16:54:54 -321.610658 14.119815 BFGS: 277 16:54:54 -321.938900 13.942504 BFGS: 278 16:54:54 -322.293767 13.705394 BFGS: 279 16:54:55 -322.673763 13.780393 BFGS: 280 16:54:55 -323.085803 13.818754 BFGS: 281 16:54:56 -323.524972 13.874345 BFGS: 282 16:54:56 -323.997681 13.875807 BFGS: 283 16:54:56 -324.496052 13.913686 BFGS: 284 16:54:56 -325.030802 13.855127 BFGS: 285 16:54:56 -325.582839 13.949422 BFGS: 286 16:54:56 -326.113790 14.214257 BFGS: 287 16:54:56 -326.753923 14.049146 BFGS: 288 16:54:56 -327.412253 14.059480 BFGS: 289 16:54:56 -328.077686 14.042956 BFGS: 290 16:54:56 -328.738311 14.450036 BFGS: 291 16:54:56 -329.392565 15.169271 BFGS: 292 16:54:56 -330.043711 16.090679 BFGS: 293 16:54:56 -330.691494 17.249192 BFGS: 294 16:54:56 -331.342970 18.564395 BFGS: 295 16:54:56 -332.048518 19.136110 BFGS: 296 16:54:56 -332.757943 19.489309 BFGS: 297 16:54:56 -333.453406 19.270370 BFGS: 298 16:54:56 -334.121208 18.881707 BFGS: 299 16:54:56 -334.756557 18.208366 BFGS: 300 16:54:56 -335.362852 17.442204 BFGS: 301 16:54:56 -335.941855 16.571905 BFGS: 302 16:54:56 -336.498316 15.667181 BFGS: 303 16:54:56 -337.036726 14.759906 BFGS: 304 16:54:56 -337.560930 13.873611 BFGS: 305 16:54:57 -338.074339 13.043784 BFGS: 306 16:54:57 -338.579068 12.281404 BFGS: 307 16:54:57 -339.078806 11.628675 BFGS: 308 16:54:57 -339.579315 11.113560 BFGS: 309 16:54:57 -340.093250 10.798634 BFGS: 310 16:54:57 -340.650870 10.794812 BFGS: 311 16:54:57 -341.195511 11.142646 BFGS: 312 16:54:57 -341.738516 11.750745 BFGS: 313 16:54:57 -342.260531 12.409513 BFGS: 314 16:54:57 -342.795373 12.975834 BFGS: 315 16:54:58 -343.292245 13.423067 BFGS: 316 16:54:58 -343.802540 13.654477 BFGS: 317 16:54:58 -344.281580 13.815185 BFGS: 318 16:54:58 -344.763945 13.826765 BFGS: 319 16:54:59 -345.228944 13.817273 BFGS: 320 16:54:59 -345.691539 13.749433 BFGS: 321 16:54:59 -346.147608 13.667479 BFGS: 322 16:54:59 -346.602892 13.557974 BFGS: 323 16:55:00 -347.056679 13.437787 BFGS: 324 16:55:00 -347.512184 13.301072 BFGS: 325 16:55:00 -347.968272 13.153159 BFGS: 326 16:55:01 -348.426336 13.160386 BFGS: 327 16:55:01 -348.884986 13.210331 BFGS: 328 16:55:01 -349.344735 13.187409 BFGS: 329 16:55:02 -349.803597 13.124916 BFGS: 330 16:55:02 -350.263520 12.969887 BFGS: 331 16:55:02 -350.722759 12.774132 BFGS: 332 16:55:02 -351.189677 12.464423 BFGS: 333 16:55:03 -351.656325 12.168916 BFGS: 334 16:55:03 -352.152829 11.648646 BFGS: 335 16:55:03 -352.631297 11.390803 BFGS: 336 16:55:03 -353.216477 10.393301 BFGS: 337 16:55:04 -353.706629 10.220007 BFGS: 338 16:55:04 -354.403336 9.532841 BFGS: 339 16:55:04 -355.268058 9.270315 BFGS: 340 16:55:05 -356.152157 9.049015 BFGS: 341 16:55:05 -356.979639 8.977958 BFGS: 342 16:55:05 -357.731098 8.770826 BFGS: 343 16:55:06 -358.433528 8.623647 BFGS: 344 16:55:06 -359.076888 8.259274 BFGS: 345 16:55:07 -359.691198 7.981189 BFGS: 346 16:55:07 -360.263740 7.427428 BFGS: 347 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16:56:49 -426.292278 7.631980 BFGS: 696 16:56:49 -426.365745 7.553825 BFGS: 697 16:56:49 -426.440185 7.481402 BFGS: 698 16:56:49 -426.514929 7.387473 BFGS: 699 16:56:49 -426.590493 7.290578 BFGS: 700 16:56:49 -426.666404 7.184095 BFGS: 701 16:56:49 -426.742606 7.067336 BFGS: 702 16:56:49 -426.819691 6.941623 BFGS: 703 16:56:50 -426.897130 6.799157 BFGS: 704 16:56:50 -426.975403 6.653735 BFGS: 705 16:56:50 -427.053463 6.484955 BFGS: 706 16:56:50 -427.132482 6.315102 BFGS: 707 16:56:50 -427.211145 6.114377 BFGS: 708 16:56:50 -427.290742 5.920260 BFGS: 709 16:56:50 -427.369719 5.682830 BFGS: 710 16:56:50 -427.449422 5.459747 BFGS: 711 16:56:50 -427.527869 5.182673 BFGS: 712 16:56:50 -427.607302 4.921113 BFGS: 713 16:56:50 -427.683603 4.723392 BFGS: 714 16:56:50 -427.754828 4.591339 BFGS: 715 16:56:50 -427.820667 4.468643 BFGS: 716 16:56:51 -427.882325 4.351223 BFGS: 717 16:56:51 -427.939804 4.247655 BFGS: 718 16:56:51 -427.994298 4.149894 BFGS: 719 16:56:51 -428.046146 4.065039 BFGS: 720 16:56:51 -428.096675 3.992131 BFGS: 721 16:56:51 -428.146452 3.934174 BFGS: 722 16:56:51 -428.196966 3.891683 BFGS: 723 16:56:51 -428.248920 3.935195 BFGS: 724 16:56:51 -428.303724 4.119925 BFGS: 725 16:56:51 -428.362066 4.323648 BFGS: 726 16:56:51 -428.425006 4.509548 BFGS: 727 16:56:51 -428.492683 4.712260 BFGS: 728 16:56:51 -428.566058 4.885629 BFGS: 729 16:56:52 -428.644402 5.072055 BFGS: 730 16:56:52 -428.728343 5.235094 BFGS: 731 16:56:52 -428.817029 5.398125 BFGS: 732 16:56:52 -428.910743 5.545739 BFGS: 733 16:56:52 -429.005651 5.687936 BFGS: 734 16:56:52 -429.100264 5.815519 BFGS: 735 16:56:52 -429.195112 5.934769 BFGS: 736 16:56:52 -429.290111 6.046844 BFGS: 737 16:56:52 -429.385022 6.155997 BFGS: 738 16:56:52 -429.479734 6.261155 BFGS: 739 16:56:52 -429.574151 6.364720 BFGS: 740 16:56:52 -429.668684 6.472361 BFGS: 741 16:56:52 -429.763460 6.580346 BFGS: 742 16:56:52 -429.858466 6.691044 BFGS: 743 16:56:53 -429.954195 6.799883 BFGS: 744 16:56:53 -430.050930 6.908580 BFGS: 745 16:56:53 -430.149475 7.016294 BFGS: 746 16:56:53 -430.249372 7.120654 BFGS: 747 16:56:53 -430.352232 7.220088 BFGS: 748 16:56:53 -430.458098 7.312422 BFGS: 749 16:56:53 -430.568207 7.397262 BFGS: 750 16:56:53 -430.681622 7.471399 BFGS: 751 16:56:53 -430.801331 7.537040 BFGS: 752 16:56:53 -430.924542 7.589612 BFGS: 753 16:56:53 -431.053770 7.624674 BFGS: 754 16:56:53 -431.187921 7.641570 BFGS: 755 16:56:53 -431.329235 7.645474 BFGS: 756 16:56:53 -431.475178 7.627434 BFGS: 757 16:56:54 -431.628935 7.593920 BFGS: 758 16:56:54 -431.788308 7.537469 BFGS: 759 16:56:54 -431.952094 7.460833 BFGS: 760 16:56:54 -432.118516 7.365381 BFGS: 761 16:56:54 -432.286749 7.242532 BFGS: 762 16:56:54 -432.455929 7.102968 BFGS: 763 16:56:54 -432.623854 6.930821 BFGS: 764 16:56:54 -432.789969 6.743541 BFGS: 765 16:56:54 -432.950786 6.520786 BFGS: 766 16:56:54 -433.108638 6.286422 BFGS: 767 16:56:54 -433.258289 6.014128 BFGS: 768 16:56:54 -433.402987 5.733288 BFGS: 769 16:56:54 -433.539777 5.413099 BFGS: 770 16:56:54 -433.674873 5.176962 BFGS: 771 16:56:55 -433.805208 5.237643 BFGS: 772 16:56:55 -433.919217 5.192286 BFGS: 773 16:56:55 -434.022249 5.196174 BFGS: 774 16:56:55 -434.116662 5.218910 BFGS: 775 16:56:55 -434.208122 5.170626 BFGS: 776 16:56:55 -434.295632 5.140715 BFGS: 777 16:56:55 -434.381180 5.032214 BFGS: 778 16:56:55 -434.463485 4.934733 BFGS: 779 16:56:55 -434.543559 4.847663 BFGS: 780 16:56:55 -434.620657 4.992446 BFGS: 781 16:56:55 -434.695230 5.096262 BFGS: 782 16:56:56 -434.766800 5.171476 BFGS: 783 16:56:56 -434.835646 5.205469 BFGS: 784 16:56:56 -434.901652 5.215650 BFGS: 785 16:56:56 -434.965097 5.186648 BFGS: 786 16:56:57 -435.025879 5.134580 BFGS: 787 16:56:57 -435.084407 5.050199 BFGS: 788 16:56:57 -435.140911 4.955253 BFGS: 789 16:56:58 -435.195648 4.826541 BFGS: 790 16:56:58 -435.245551 4.699144 BFGS: 791 16:56:58 -435.291644 4.570729 BFGS: 792 16:56:59 -435.335697 4.444632 BFGS: 793 16:56:59 -435.378158 4.320337 BFGS: 794 16:56:59 -435.419803 4.206228 BFGS: 795 16:57:00 -435.460868 4.097104 BFGS: 796 16:57:00 -435.502112 3.991706 BFGS: 797 16:57:01 -435.543251 3.891538 BFGS: 798 16:57:01 -435.584521 3.801901 BFGS: 799 16:57:01 -435.625898 3.715422 BFGS: 800 16:57:02 -435.667770 3.692774 BFGS: 801 16:57:02 -435.709788 3.722721 BFGS: 802 16:57:02 -435.752330 3.752268 BFGS: 803 16:57:03 -435.794966 3.779616 BFGS: 804 16:57:03 -435.838024 3.807211 BFGS: 805 16:57:03 -435.881255 3.832791 BFGS: 806 16:57:04 -435.924955 3.857838 BFGS: 807 16:57:04 -435.968836 3.881902 BFGS: 808 16:57:04 -436.013113 3.905391 BFGS: 809 16:57:04 -436.057491 3.926673 BFGS: 810 16:57:05 -436.102150 3.944618 BFGS: 811 16:57:05 -436.146768 3.965852 BFGS: 812 16:57:05 -436.191631 3.987706 BFGS: 813 16:57:05 -436.236172 4.001044 BFGS: 814 16:57:06 -436.281096 4.028142 BFGS: 815 16:57:06 -436.325941 4.101424 BFGS: 816 16:57:06 -436.370974 4.172666 BFGS: 817 16:57:06 -436.415492 4.238462 BFGS: 818 16:57:06 -436.460191 4.301057 BFGS: 819 16:57:07 -436.504708 4.360542 BFGS: 820 16:57:07 -436.549086 4.417089 BFGS: 821 16:57:07 -436.593285 4.468555 BFGS: 822 16:57:07 -436.637218 4.516071 BFGS: 823 16:57:07 -436.680879 4.561258 BFGS: 824 16:57:07 -436.724187 4.599053 BFGS: 825 16:57:07 -436.766860 4.632875 BFGS: 826 16:57:07 -436.809274 4.661996 BFGS: 827 16:57:07 -436.851395 4.686404 BFGS: 828 16:57:07 -436.892997 4.703563 BFGS: 829 16:57:07 -436.933886 4.716047 BFGS: 830 16:57:07 -436.974284 4.721402 BFGS: 831 16:57:07 -437.013908 4.715025 BFGS: 832 16:57:07 -437.052913 4.702875 BFGS: 833 16:57:07 -437.091300 4.680396 BFGS: 834 16:57:07 -437.129151 4.646390 BFGS: 835 16:57:07 -437.165706 4.600609 BFGS: 836 16:57:07 -437.200356 4.542623 BFGS: 837 16:57:07 -437.233428 4.471108 BFGS: 838 16:57:07 -437.265011 4.386014 BFGS: 839 16:57:07 -437.295348 4.285091 BFGS: 840 16:57:07 -437.324726 4.161913 BFGS: 841 16:57:07 -437.353233 4.031985 BFGS: 842 16:57:07 -437.381445 3.885795 BFGS: 843 16:57:07 -437.409975 3.717135 BFGS: 844 16:57:07 -437.439074 3.529312 BFGS: 845 16:57:07 -437.469513 3.486730 BFGS: 846 16:57:07 -437.501738 3.442600 BFGS: 847 16:57:07 -437.536231 3.392851 BFGS: 848 16:57:07 -437.573695 3.319160 BFGS: 849 16:57:07 -437.614332 3.241385 BFGS: 850 16:57:08 -437.658554 3.128338 BFGS: 851 16:57:08 -437.705809 3.010951 BFGS: 852 16:57:08 -437.757015 2.842932 BFGS: 853 16:57:08 -437.811172 2.685227 BFGS: 854 16:57:08 -437.868207 2.481391 BFGS: 855 16:57:08 -437.926900 2.326362 BFGS: 856 16:57:08 -437.988094 2.165388 BFGS: 857 16:57:08 -438.050833 2.065915 BFGS: 858 16:57:08 -438.115362 2.454884 BFGS: 859 16:57:08 -438.180820 2.963130 BFGS: 860 16:57:08 -438.245644 3.498869 BFGS: 861 16:57:08 -438.309117 4.036154 BFGS: 862 16:57:08 -438.370296 4.580464 BFGS: 863 16:57:08 -438.430534 5.107891 BFGS: 864 16:57:08 -438.492747 5.613091 BFGS: 865 16:57:08 -438.561876 6.082983 BFGS: 866 16:57:08 -438.640071 6.505158 BFGS: 867 16:57:08 -438.730823 6.831038 BFGS: 868 16:57:08 -438.836346 7.007688 BFGS: 869 16:57:08 -438.972476 6.931882 BFGS: 870 16:57:08 -439.076146 6.697030 BFGS: 871 16:57:08 -439.156625 6.788776 BFGS: 872 16:57:08 -439.242151 6.616211 BFGS: 873 16:57:08 -439.318660 6.618268 BFGS: 874 16:57:08 -439.393693 6.408404 BFGS: 875 16:57:08 -439.468814 6.320294 BFGS: 876 16:57:08 -439.536965 6.151147 BFGS: 877 16:57:08 -439.604249 6.014882 BFGS: 878 16:57:08 -439.668032 5.872282 BFGS: 879 16:57:09 -439.730057 5.713239 BFGS: 880 16:57:09 -439.790434 5.589571 BFGS: 881 16:57:09 -439.849009 5.418422 BFGS: 882 16:57:09 -439.907392 5.310596 BFGS: 883 16:57:09 -439.964067 5.206853 BFGS: 884 16:57:09 -440.021494 5.176653 BFGS: 885 16:57:09 -440.078222 5.133109 BFGS: 886 16:57:09 -440.136771 5.103749 BFGS: 887 16:57:09 -440.196798 5.058167 BFGS: 888 16:57:09 -440.257340 5.017462 BFGS: 889 16:57:09 -440.324383 4.955302 BFGS: 890 16:57:09 -440.368258 4.918049 BFGS: 891 16:57:09 -440.414662 4.929159 BFGS: 892 16:57:09 -440.445777 5.099285 BFGS: 893 16:57:09 -440.481847 5.366637 BFGS: 894 16:57:09 -440.510832 5.292510 BFGS: 895 16:57:09 -440.541191 5.290890 BFGS: 896 16:57:09 -440.573578 5.276645 BFGS: 897 16:57:09 -440.623330 5.378785 BFGS: 898 16:57:09 -440.658910 5.489147 BFGS: 899 16:57:09 -440.697701 5.651582 BFGS: 900 16:57:09 -440.736157 5.724487 BFGS: 901 16:57:09 -440.776074 5.756072 BFGS: 902 16:57:09 -440.816327 5.740221 BFGS: 903 16:57:09 -440.856358 5.635025 BFGS: 904 16:57:09 -440.894060 5.517861 BFGS: 905 16:57:09 -440.926385 5.261605 BFGS: 906 16:57:09 -440.946098 5.242593 BFGS: 907 16:57:10 -440.963414 4.991937 BFGS: 908 16:57:10 -440.973830 4.972900 BFGS: 909 16:57:10 -440.981835 4.893166 BFGS: 910 16:57:10 -440.990446 4.942187 BFGS: 911 16:57:10 -440.997262 5.012190 BFGS: 912 16:57:10 -441.002891 5.098869 BFGS: 913 16:57:10 -441.007886 5.211136 BFGS: 914 16:57:10 -441.014599 5.318978 BFGS: 915 16:57:10 -441.025695 5.449649 BFGS: 916 16:57:10 -441.040526 5.532820 BFGS: 917 16:57:10 -441.055044 5.464066 BFGS: 918 16:57:10 -441.066249 5.395427 BFGS: 919 16:57:10 -441.075253 5.164400 BFGS: 920 16:57:10 -441.083481 5.085346 BFGS: 921 16:57:10 -441.091370 5.076760 BFGS: 922 16:57:10 -441.098544 5.327139 BFGS: 923 16:57:10 -441.105157 5.719972 BFGS: 924 16:57:10 -441.111647 6.025448 BFGS: 925 16:57:10 -441.119827 6.285155 BFGS: 926 16:57:10 -441.128026 6.308672 BFGS: 927 16:57:10 -441.136242 6.068038 BFGS: 928 16:57:10 -441.142927 5.789073 BFGS: 929 16:57:10 -441.148288 5.512986 BFGS: 930 16:57:10 -441.151535 5.503697 BFGS: 931 16:57:10 -441.154303 5.567441 BFGS: 932 16:57:10 -441.156678 5.737981 BFGS: 933 16:57:10 -441.159259 5.914677 BFGS: 934 16:57:10 -441.161617 6.060153 BFGS: 935 16:57:10 -441.163675 6.103043 BFGS: 936 16:57:10 -441.165897 6.089401 BFGS: 937 16:57:10 -441.168841 6.018798 BFGS: 938 16:57:10 -441.172404 5.925605 BFGS: 939 16:57:10 -441.175929 5.846285 BFGS: 940 16:57:11 -441.178577 5.832210 BFGS: 941 16:57:11 -441.180398 5.871737 BFGS: 942 16:57:11 -441.181656 5.931736 BFGS: 943 16:57:11 -441.182501 5.990085 BFGS: 944 16:57:11 -441.183063 6.038274 BFGS: 945 16:57:11 -441.183485 6.088078 BFGS: 946 16:57:11 -441.183824 6.142583 BFGS: 947 16:57:11 -441.184109 6.200031 BFGS: 948 16:57:11 -441.184334 6.249349 BFGS: 949 16:57:11 -441.184506 6.285343 BFGS: 950 16:57:11 -441.184632 6.306197 BFGS: 951 16:57:11 -441.184724 6.316345 BFGS: 952 16:57:11 -441.184790 6.321033 BFGS: 953 16:57:11 -441.184839 6.325542 BFGS: 954 16:57:11 -441.184874 6.331961 BFGS: 955 16:57:11 -441.184897 6.339722 BFGS: 956 16:57:11 -441.184912 6.346439 BFGS: 957 16:57:11 -441.184923 6.350882 BFGS: 958 16:57:11 -441.184930 6.351950 BFGS: 959 16:57:11 -441.184937 6.349590 BFGS: 960 16:57:11 -441.184942 6.344921 BFGS: 961 16:57:11 -441.184945 6.340539 BFGS: 962 16:57:11 -441.184947 6.338353 BFGS: 963 16:57:11 -441.184949 6.338405 BFGS: 964 16:57:11 -441.184950 6.340092 BFGS: 965 16:57:11 -441.184950 6.342581 BFGS: 966 16:57:11 -441.184951 6.344649 BFGS: 967 16:57:12 -441.184951 6.346494 BFGS: 968 16:57:12 -441.184951 6.347338 BFGS: 969 16:57:12 -441.184951 6.348547 BFGS: 970 16:57:12 -441.184951 6.348615 BFGS: 971 16:57:12 -441.184951 6.349094 BFGS: 972 16:57:12 -441.184951 6.349384 BFGS: 973 16:57:12 -441.184952 6.349625 BFGS: 974 16:57:12 -441.184953 6.349945 BFGS: 975 16:57:12 -441.184957 6.350277 BFGS: 976 16:57:12 -441.184967 6.350823 BFGS: 977 16:57:12 -441.184994 6.351551 BFGS: 978 16:57:12 -441.185065 6.352727 BFGS: 979 16:57:12 -441.185249 6.352821 BFGS: 980 16:57:12 -441.185702 6.356074 BFGS: 981 16:57:12 -441.187007 6.358507 BFGS: 982 16:57:12 -441.190305 6.366430 BFGS: 983 16:57:12 -441.199072 6.361036 BFGS: 984 16:57:12 -441.220687 6.333463 BFGS: 985 16:57:12 -441.279420 6.538729 BFGS: 986 16:57:12 -441.418506 7.496769 BFGS: 987 16:57:12 -441.611955 7.961181 BFGS: 988 16:57:12 -441.850078 7.918422 BFGS: 989 16:57:12 -442.130819 7.388466 BFGS: 990 16:57:12 -442.453592 6.248531 BFGS: 991 16:57:12 -442.747841 4.499676 BFGS: 992 16:57:12 -442.968039 2.074701 BFGS: 993 16:57:12 -443.034893 1.465345 BFGS: 994 16:57:12 -443.037333 1.047392 BFGS: 995 16:57:13 -443.041751 1.067934 BFGS: 996 16:57:13 -443.042368 1.111057 BFGS: 997 16:57:13 -443.042783 1.218168 BFGS: 998 16:57:13 -443.042894 1.238799 BFGS: 999 16:57:13 -443.043089 1.315560 BFGS: 1000 16:57:13 -443.043236 1.338548 BFGS: 1001 16:57:13 -443.043765 1.382469 BFGS: 1002 16:57:13 -443.044922 1.423229 BFGS: 1003 16:57:13 -443.047527 1.439997 BFGS: 1004 16:57:13 -443.053007 1.397270 BFGS: 1005 16:57:13 -443.064217 1.228542 BFGS: 1006 16:57:13 -443.081783 0.911074 BFGS: 1007 16:57:13 -443.100103 0.569355 BFGS: 1008 16:57:13 -443.109953 0.332976 BFGS: 1009 16:57:13 -443.112398 0.138578 BFGS: 1010 16:57:13 -443.112729 0.040443 BFGS: 1011 16:57:13 -443.112776 0.016484 BFGS: 1012 16:57:13 -443.112782 0.014198 BFGS: 1013 16:57:13 -443.112783 0.013420 BFGS: 1014 16:57:13 -443.112783 0.013117 BFGS: 1015 16:57:13 -443.112783 0.013254 BFGS: 1016 16:57:13 -443.112783 0.013646 BFGS: 1017 16:57:13 -443.112783 0.015049 BFGS: 1018 16:57:13 -443.112783 0.015298 BFGS: 1019 16:57:13 -443.112784 0.016296 BFGS: 1020 16:57:13 -443.112784 0.017415 BFGS: 1021 16:57:13 -443.112785 0.019513 BFGS: 1022 16:57:14 -443.112787 0.022661 BFGS: 1023 16:57:14 -443.112793 0.027255 BFGS: 1024 16:57:14 -443.112806 0.031860 BFGS: 1025 16:57:14 -443.112829 0.031595 BFGS: 1026 16:57:14 -443.112852 0.021073 BFGS: 1027 16:57:14 -443.112862 0.008464 BFGS: 1028 16:57:14 -443.112864 0.000683 BFGS: 1029 16:57:14 -443.112864 0.000229 BFGS: 1030 16:57:14 -443.112864 0.000047 BFGS: 1031 16:57:14 -443.112864 0.000017 BFGS: 1032 16:57:14 -443.112864 0.000004 BFGS: 1033 16:57:14 -443.112864 0.000001 BFGS: 1034 16:57:14 -443.112864 0.000000 BFGS: 1035 16:57:14 -443.112864 0.000000 BFGS: 1036 16:57:14 -443.112864 0.000000 BFGS: 1037 16:57:14 -443.112864 0.000000 BFGS: 1038 16:57:14 -443.112864 0.000000 Minimization converged after 1038 steps. Maximum force component: 1.117131569888796e-08 eV/Angstrom Maximum stress component: 1.166481307027766e-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 = [[0.21614371 0.96097842 0.04290572] [0.78385629 0.03902158 0.95709428] [0.11300583 0.74614561 0.9690805 ] [0.88699417 0.25385439 0.0309195 ] [0.69169059 0.23035168 0.85837661] [0.30830941 0.76964832 0.14162339] [0.58647431 0.01038984 0.78226412] [0.41352569 0.98961016 0.21773588] [0.8976521 0.84690951 0.85927672] [0.1023479 0.15309049 0.14072328] [0.00667335 0.0691731 0.93184481] [0.99332665 0.9308269 0.06815519] [0.8089201 0.03963084 0.76067984] [0.1910799 0.96036916 0.23932016] [0.59288347 0.71924565 0.96972367] [0.40711653 0.28075435 0.03027633] [0.16086144 0.8755744 0.67366028] [0.83913856 0.1244256 0.32633972] [0.3983021 0.26143695 0.53474405] [0.6016979 0.73856305 0.46525595] [0.9435551 0.41723331 0.75307813] [0.0564449 0.58276669 0.24692187]] cellpar = Cell([[3.9403582585697254, 3.6648934704448513, 1.1760728871357804], [-3.3209881323851955, 3.97418478247286, 1.4784780485452151], [-0.3799893775134423, -4.067655901047981, 5.075208266165808]]) forces = [[ 2.20513866e-09 -2.10655740e-09 5.23609914e-09] [-2.20513866e-09 2.10655740e-09 -5.23609914e-09] [ 2.71443368e-09 -3.31961051e-10 -1.33582632e-09] [-2.71443368e-09 3.31961051e-10 1.33582632e-09] [ 1.10821089e-09 1.51175551e-09 -7.94378449e-10] [-1.10821089e-09 -1.51175551e-09 7.94378449e-10] [-4.26967376e-10 1.99336882e-09 -1.98356333e-10] [ 4.26967376e-10 -1.99336882e-09 1.98356333e-10] [ 1.73588479e-09 -2.77659057e-09 5.46482979e-10] [-1.73588479e-09 2.77659057e-09 -5.46482979e-10] [-7.37235639e-09 4.50562811e-09 -1.11713157e-08] [ 7.37235639e-09 -4.50562811e-09 1.11713157e-08] [-3.01596646e-09 1.11721187e-09 4.62440060e-09] [ 3.01596646e-09 -1.11721187e-09 -4.62440060e-09] [-2.56829142e-09 -7.65554850e-10 -1.64799175e-09] [ 2.56829142e-09 7.65554850e-10 1.64799175e-09] [ 3.65619508e-09 -6.53584676e-11 1.94246439e-09] [-3.65619508e-09 6.53584676e-11 -1.94246439e-09] [-1.46006337e-09 9.83646803e-10 1.76200864e-09] [ 1.46006337e-09 -9.83646803e-10 -1.76200864e-09] [-8.15319456e-10 -1.94462690e-09 5.90518629e-10] [ 8.15319456e-10 1.94462690e-09 -5.90518629e-10]] stress = [-1.38419838e-11 1.21473875e-11 -2.77471714e-12 -2.92861194e-12 1.16648131e-10 7.04649173e-11] energy per atom = -20.141493817052446 =============================================== ==== 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 16:57:16 -88.885359 84.667074 BFGS: 1 16:57:16 -113.355376 35.069911 BFGS: 2 16:57:16 -122.355436 37.825449 BFGS: 3 16:57:16 -128.416475 27.726788 BFGS: 4 16:57:16 -133.778147 25.503712 BFGS: 5 16:57:16 -138.987746 23.559425 BFGS: 6 16:57:16 -144.476070 22.185776 BFGS: 7 16:57:16 -150.285090 20.201740 BFGS: 8 16:57:16 -156.646217 18.389059 BFGS: 9 16:57:16 -162.323194 16.781672 BFGS: 10 16:57:16 -167.798930 15.357606 BFGS: 11 16:57:17 -172.815266 14.071680 BFGS: 12 16:57:17 -177.662034 13.543210 BFGS: 13 16:57:17 -182.168081 12.974643 BFGS: 14 16:57:17 -186.364679 12.089868 BFGS: 15 16:57:17 -190.366942 11.603793 BFGS: 16 16:57:17 -194.039698 11.019418 BFGS: 17 16:57:17 -197.421961 10.585824 BFGS: 18 16:57:17 -200.603055 10.411433 BFGS: 19 16:57:17 -203.495964 10.441595 BFGS: 20 16:57:17 -206.224210 10.861757 BFGS: 21 16:57:17 -208.824419 11.579405 BFGS: 22 16:57:17 -211.531683 12.203496 BFGS: 23 16:57:17 -214.619833 12.330409 BFGS: 24 16:57:17 -217.507060 11.890347 BFGS: 25 16:57:17 -220.151663 10.642214 BFGS: 26 16:57:17 -222.748745 7.315161 BFGS: 27 16:57:17 -225.073266 7.641828 BFGS: 28 16:57:18 -227.305437 8.326499 BFGS: 29 16:57:18 -229.469424 9.088359 BFGS: 30 16:57:18 -231.472395 9.319194 BFGS: 31 16:57:18 -233.196046 8.555271 BFGS: 32 16:57:18 -234.597843 8.762576 BFGS: 33 16:57:18 -235.909130 8.995019 BFGS: 34 16:57:18 -237.249869 9.327401 BFGS: 35 16:57:18 -238.580068 9.594723 BFGS: 36 16:57:18 -239.898370 9.812594 BFGS: 37 16:57:18 -241.216006 9.987282 BFGS: 38 16:57:18 -242.525859 10.209727 BFGS: 39 16:57:18 -243.823814 10.438002 BFGS: 40 16:57:18 -245.117127 10.671675 BFGS: 41 16:57:18 -246.426762 10.913827 BFGS: 42 16:57:18 -247.787924 11.959894 BFGS: 43 16:57:18 -249.227994 14.400740 BFGS: 44 16:57:19 -250.719621 17.050148 BFGS: 45 16:57:19 -252.203093 19.699095 BFGS: 46 16:57:19 -253.550000 21.440606 BFGS: 47 16:57:19 -254.795226 20.977852 BFGS: 48 16:57:19 -256.158251 20.017293 BFGS: 49 16:57:19 -257.508243 18.784414 BFGS: 50 16:57:19 -258.760667 17.095494 BFGS: 51 16:57:19 -259.839273 18.136482 BFGS: 52 16:57:19 -260.938227 18.440687 BFGS: 53 16:57:19 -262.137434 17.901653 BFGS: 54 16:57:19 -263.387870 17.374201 BFGS: 55 16:57:19 -264.696377 16.136199 BFGS: 56 16:57:19 -266.054592 15.288789 BFGS: 57 16:57:19 -267.447142 14.122525 BFGS: 58 16:57:19 -268.766595 13.799046 BFGS: 59 16:57:20 -270.560460 13.620017 BFGS: 60 16:57:20 -272.251242 13.553301 BFGS: 61 16:57:20 -273.827141 13.412673 BFGS: 62 16:57:20 -275.419506 13.291956 BFGS: 63 16:57:20 -276.987484 13.224034 BFGS: 64 16:57:20 -278.730941 13.143638 BFGS: 65 16:57:20 -280.541874 13.046491 BFGS: 66 16:57:20 -282.939703 12.646474 BFGS: 67 16:57:20 -285.183796 12.344687 BFGS: 68 16:57:20 -287.449046 12.960199 BFGS: 69 16:57:20 -289.798493 13.003667 BFGS: 70 16:57:20 -292.209676 13.062925 BFGS: 71 16:57:20 -294.442826 12.579433 BFGS: 72 16:57:21 -296.489106 12.106354 BFGS: 73 16:57:21 -298.201501 11.170861 BFGS: 74 16:57:21 -299.812250 10.512110 BFGS: 75 16:57:21 -301.219677 10.152424 BFGS: 76 16:57:21 -302.580672 9.927594 BFGS: 77 16:57:21 -303.806071 10.125942 BFGS: 78 16:57:21 -304.961227 10.337808 BFGS: 79 16:57:21 -306.058846 10.509156 BFGS: 80 16:57:21 -307.127334 10.656009 BFGS: 81 16:57:21 -308.185100 10.777128 BFGS: 82 16:57:22 -309.246816 11.241337 BFGS: 83 16:57:22 -310.317777 11.805959 BFGS: 84 16:57:22 -311.398817 12.387772 BFGS: 85 16:57:22 -312.490552 12.932462 BFGS: 86 16:57:22 -313.590599 13.329205 BFGS: 87 16:57:22 -314.690212 13.416208 BFGS: 88 16:57:22 -315.755881 12.939900 BFGS: 89 16:57:22 -316.726985 11.681465 BFGS: 90 16:57:22 -317.557785 11.252284 BFGS: 91 16:57:22 -318.285726 11.323346 BFGS: 92 16:57:22 -318.963496 11.220170 BFGS: 93 16:57:22 -319.614547 11.029836 BFGS: 94 16:57:23 -320.246931 10.805392 BFGS: 95 16:57:23 -320.865886 10.569216 BFGS: 96 16:57:23 -321.474573 10.335140 BFGS: 97 16:57:23 -322.076300 10.106167 BFGS: 98 16:57:23 -322.672409 9.882737 BFGS: 99 16:57:23 -323.265582 9.675347 BFGS: 100 16:57:23 -323.856405 9.470486 BFGS: 101 16:57:23 -324.445965 9.273953 BFGS: 102 16:57:23 -325.033902 9.167883 BFGS: 103 16:57:23 -325.622225 9.095527 BFGS: 104 16:57:23 -326.208406 9.015266 BFGS: 105 16:57:23 -326.795889 8.938329 BFGS: 106 16:57:23 -327.379296 8.843021 BFGS: 107 16:57:23 -327.965161 8.758223 BFGS: 108 16:57:23 -328.543685 8.650062 BFGS: 109 16:57:24 -329.125699 8.552750 BFGS: 110 16:57:24 -329.697333 8.423701 BFGS: 111 16:57:24 -330.272443 8.312904 BFGS: 112 16:57:24 -330.835028 8.164249 BFGS: 113 16:57:24 -331.399481 8.025622 BFGS: 114 16:57:24 -331.951252 7.856242 BFGS: 115 16:57:24 -332.503174 7.687339 BFGS: 116 16:57:24 -333.043848 7.638608 BFGS: 117 16:57:24 -333.585067 7.630543 BFGS: 118 16:57:24 -334.118245 7.672020 BFGS: 119 16:57:24 -334.653870 7.670333 BFGS: 120 16:57:24 -335.190393 8.002724 BFGS: 121 16:57:25 -335.734726 8.429396 BFGS: 122 16:57:25 -336.291793 8.800063 BFGS: 123 16:57:25 -336.866777 9.175833 BFGS: 124 16:57:25 -337.466272 9.508802 BFGS: 125 16:57:25 -338.093355 9.834668 BFGS: 126 16:57:25 -338.752090 10.130002 BFGS: 127 16:57:25 -339.437985 10.395972 BFGS: 128 16:57:25 -340.144834 10.568106 BFGS: 129 16:57:25 -340.866767 10.990029 BFGS: 130 16:57:25 -341.645618 11.220769 BFGS: 131 16:57:25 -342.593272 10.161363 BFGS: 132 16:57:26 -343.435716 9.589893 BFGS: 133 16:57:26 -344.243376 10.378079 BFGS: 134 16:57:26 -345.009204 11.342845 BFGS: 135 16:57:26 -345.803550 12.936480 BFGS: 136 16:57:26 -346.696530 13.704705 BFGS: 137 16:57:26 -347.721773 15.473440 BFGS: 138 16:57:26 -348.671767 19.176060 BFGS: 139 16:57:26 -349.347653 17.098755 BFGS: 140 16:57:26 -350.214595 17.061225 BFGS: 141 16:57:26 -351.300482 15.798639 BFGS: 142 16:57:26 -352.320947 15.462633 BFGS: 143 16:57:26 -353.401619 14.908317 BFGS: 144 16:57:26 -354.450002 13.608574 BFGS: 145 16:57:27 -356.669225 14.269805 BFGS: 146 16:57:27 -358.724606 16.685106 BFGS: 147 16:57:27 -360.564179 19.339728 BFGS: 148 16:57:27 -362.374776 19.484866 BFGS: 149 16:57:27 -363.926426 17.991633 BFGS: 150 16:57:27 -365.158548 16.751269 BFGS: 151 16:57:27 -366.349140 16.650217 BFGS: 152 16:57:27 -367.371929 15.816768 BFGS: 153 16:57:27 -368.251959 14.604138 BFGS: 154 16:57:27 -368.978585 13.838786 BFGS: 155 16:57:27 -369.584213 12.632612 BFGS: 156 16:57:27 -370.090259 11.941592 BFGS: 157 16:57:27 -370.526294 11.029733 BFGS: 158 16:57:27 -370.926535 10.554453 BFGS: 159 16:57:27 -371.299647 9.902742 BFGS: 160 16:57:28 -371.669770 9.648592 BFGS: 161 16:57:28 -372.030496 9.206250 BFGS: 162 16:57:28 -372.398333 9.077378 BFGS: 163 16:57:28 -372.763658 8.800264 BFGS: 164 16:57:28 -373.136943 8.898217 BFGS: 165 16:57:28 -373.510439 9.309314 BFGS: 166 16:57:28 -373.889866 9.553529 BFGS: 167 16:57:28 -374.269717 9.785760 BFGS: 168 16:57:28 -374.652408 9.872843 BFGS: 169 16:57:28 -375.033782 9.901851 BFGS: 170 16:57:28 -375.413666 9.785808 BFGS: 171 16:57:28 -375.789091 9.576280 BFGS: 172 16:57:28 -376.158922 9.222674 BFGS: 173 16:57:28 -376.518990 8.763259 BFGS: 174 16:57:28 -376.867379 8.169353 BFGS: 175 16:57:28 -377.204235 7.495805 BFGS: 176 16:57:28 -377.532150 6.901111 BFGS: 177 16:57:29 -377.853267 6.519636 BFGS: 178 16:57:29 -378.170900 6.341751 BFGS: 179 16:57:29 -378.487556 6.181941 BFGS: 180 16:57:29 -378.805913 6.086099 BFGS: 181 16:57:29 -379.127414 6.162383 BFGS: 182 16:57:29 -379.453593 6.225214 BFGS: 183 16:57:29 -379.784932 6.265211 BFGS: 184 16:57:29 -380.120135 6.277653 BFGS: 185 16:57:29 -380.455414 6.262260 BFGS: 186 16:57:29 -380.790382 6.211818 BFGS: 187 16:57:29 -381.123421 6.119597 BFGS: 188 16:57:29 -381.455076 5.978075 BFGS: 189 16:57:29 -381.784617 5.778759 BFGS: 190 16:57:29 -382.107821 5.519119 BFGS: 191 16:57:29 -382.420494 5.174284 BFGS: 192 16:57:29 -382.686385 4.753537 BFGS: 193 16:57:29 -382.900916 4.260685 BFGS: 194 16:57:30 -383.181571 3.804492 BFGS: 195 16:57:30 -383.388588 4.000092 BFGS: 196 16:57:30 -383.562278 4.028623 BFGS: 197 16:57:30 -383.707690 3.749939 BFGS: 198 16:57:30 -383.829683 3.358548 BFGS: 199 16:57:30 -383.923144 3.537031 BFGS: 200 16:57:30 -383.990755 3.280535 BFGS: 201 16:57:30 -384.052965 3.459472 BFGS: 202 16:57:30 -384.186997 3.297911 BFGS: 203 16:57:30 -384.313524 3.168616 BFGS: 204 16:57:30 -384.442214 2.798235 BFGS: 205 16:57:30 -384.577854 2.749995 BFGS: 206 16:57:30 -384.722608 2.714880 BFGS: 207 16:57:30 -384.875400 2.831989 BFGS: 208 16:57:30 -385.036216 3.000339 BFGS: 209 16:57:30 -385.202042 3.099505 BFGS: 210 16:57:31 -385.371737 3.223697 BFGS: 211 16:57:31 -385.542694 3.333975 BFGS: 212 16:57:31 -385.713799 3.276853 BFGS: 213 16:57:31 -385.884106 3.089503 BFGS: 214 16:57:31 -386.051933 2.741864 BFGS: 215 16:57:31 -386.206435 2.386071 BFGS: 216 16:57:31 -386.342867 2.039792 BFGS: 217 16:57:31 -386.454131 1.841153 BFGS: 218 16:57:31 -386.544818 1.598902 BFGS: 219 16:57:31 -386.607021 1.559703 BFGS: 220 16:57:31 -386.654329 1.910279 BFGS: 221 16:57:31 -386.696955 1.745105 BFGS: 222 16:57:31 -386.770690 1.580564 BFGS: 223 16:57:31 -386.820276 1.624831 BFGS: 224 16:57:31 -386.851144 1.307243 BFGS: 225 16:57:32 -386.876850 1.225669 BFGS: 226 16:57:32 -386.904526 1.151482 BFGS: 227 16:57:32 -386.923276 1.106775 BFGS: 228 16:57:32 -386.945139 0.957614 BFGS: 229 16:57:32 -386.970207 1.028533 BFGS: 230 16:57:32 -386.994333 0.842833 BFGS: 231 16:57:32 -387.013834 1.018603 BFGS: 232 16:57:32 -387.028160 0.744117 BFGS: 233 16:57:32 -387.041988 0.874428 BFGS: 234 16:57:32 -387.052065 0.955987 BFGS: 235 16:57:32 -387.058834 0.773229 BFGS: 236 16:57:32 -387.064360 0.707949 BFGS: 237 16:57:32 -387.070655 0.644922 BFGS: 238 16:57:32 -387.077478 0.583499 BFGS: 239 16:57:33 -387.082008 0.514744 BFGS: 240 16:57:33 -387.084880 0.596568 BFGS: 241 16:57:33 -387.087407 0.683889 BFGS: 242 16:57:33 -387.090693 0.744378 BFGS: 243 16:57:33 -387.094334 0.738543 BFGS: 244 16:57:33 -387.097860 0.879498 BFGS: 245 16:57:33 -387.101189 0.925678 BFGS: 246 16:57:33 -387.105103 0.885220 BFGS: 247 16:57:33 -387.110244 0.784955 BFGS: 248 16:57:33 -387.117713 0.691591 BFGS: 249 16:57:33 -387.128870 0.796679 BFGS: 250 16:57:33 -387.148217 1.011065 BFGS: 251 16:57:33 -387.175514 1.149497 BFGS: 252 16:57:33 -387.203697 1.310764 BFGS: 253 16:57:34 -387.232563 1.409341 BFGS: 254 16:57:34 -387.260889 1.494866 BFGS: 255 16:57:34 -387.288788 1.757197 BFGS: 256 16:57:34 -387.315716 2.107130 BFGS: 257 16:57:34 -387.342938 2.506912 BFGS: 258 16:57:34 -387.371073 2.936520 BFGS: 259 16:57:34 -387.402914 3.368300 BFGS: 260 16:57:34 -387.440445 3.809244 BFGS: 261 16:57:34 -387.484666 4.230157 BFGS: 262 16:57:34 -387.533349 4.636979 BFGS: 263 16:57:34 -387.584722 5.007503 BFGS: 264 16:57:34 -387.638139 5.357541 BFGS: 265 16:57:34 -387.694923 5.686945 BFGS: 266 16:57:34 -387.753532 6.012441 BFGS: 267 16:57:35 -387.813712 6.320762 BFGS: 268 16:57:35 -387.875558 6.628761 BFGS: 269 16:57:35 -387.938823 6.918604 BFGS: 270 16:57:35 -388.003183 7.211567 BFGS: 271 16:57:35 -388.069212 7.488910 BFGS: 272 16:57:35 -388.136894 7.779908 BFGS: 273 16:57:35 -388.205447 8.036765 BFGS: 274 16:57:35 -388.275097 8.339807 BFGS: 275 16:57:35 -388.347199 8.570788 BFGS: 276 16:57:35 -388.420018 8.875811 BFGS: 277 16:57:35 -388.496104 9.109614 BFGS: 278 16:57:35 -388.572636 9.387205 BFGS: 279 16:57:35 -388.654718 9.631008 BFGS: 280 16:57:36 -388.732555 9.887061 BFGS: 281 16:57:36 -388.821261 10.133754 BFGS: 282 16:57:36 -388.902352 10.366072 BFGS: 283 16:57:36 -388.993556 10.609284 BFGS: 284 16:57:36 -389.081784 10.829326 BFGS: 285 16:57:36 -389.176606 11.055996 BFGS: 286 16:57:36 -389.271041 11.255528 BFGS: 287 16:57:36 -389.370301 11.459655 BFGS: 288 16:57:36 -389.472511 11.634662 BFGS: 289 16:57:36 -389.577768 11.828746 BFGS: 290 16:57:36 -389.687094 11.962584 BFGS: 291 16:57:36 -389.796806 12.128100 BFGS: 292 16:57:37 -389.915850 12.218068 BFGS: 293 16:57:37 -390.030517 12.361752 BFGS: 294 16:57:37 -390.159609 12.381872 BFGS: 295 16:57:37 -390.278226 12.499133 BFGS: 296 16:57:37 -390.410269 12.479025 BFGS: 297 16:57:37 -390.537205 12.527686 BFGS: 298 16:57:37 -390.680600 12.461456 BFGS: 299 16:57:37 -390.815412 12.404700 BFGS: 300 16:57:37 -390.972480 12.256368 BFGS: 301 16:57:37 -391.119890 12.081928 BFGS: 302 16:57:37 -391.292912 11.808820 BFGS: 303 16:57:37 -391.462570 11.464883 BFGS: 304 16:57:37 -391.659214 10.988443 BFGS: 305 16:57:38 -391.871445 10.341745 BFGS: 306 16:57:38 -392.104595 9.510904 BFGS: 307 16:57:38 -392.430380 9.744170 BFGS: 308 16:57:38 -392.739376 10.195050 BFGS: 309 16:57:38 -393.102775 11.016360 BFGS: 310 16:57:38 -393.403817 10.643681 BFGS: 311 16:57:38 -393.738631 10.606931 BFGS: 312 16:57:38 -394.084694 9.670556 BFGS: 313 16:57:38 -394.437257 8.499034 BFGS: 314 16:57:38 -394.794072 6.980293 BFGS: 315 16:57:38 -395.150779 4.555269 BFGS: 316 16:57:38 -395.507903 2.426096 BFGS: 317 16:57:38 -395.717917 2.431639 BFGS: 318 16:57:39 -395.886214 1.994786 BFGS: 319 16:57:39 -395.989064 1.484397 BFGS: 320 16:57:39 -396.067139 1.513802 BFGS: 321 16:57:39 -396.123932 1.591232 BFGS: 322 16:57:39 -396.174162 1.767991 BFGS: 323 16:57:39 -396.217547 1.908958 BFGS: 324 16:57:39 -396.258697 2.069019 BFGS: 325 16:57:39 -396.296858 2.169979 BFGS: 326 16:57:39 -396.333645 2.262734 BFGS: 327 16:57:39 -396.368251 2.274247 BFGS: 328 16:57:39 -396.401264 2.259431 BFGS: 329 16:57:39 -396.431713 2.137072 BFGS: 330 16:57:40 -396.460401 1.961179 BFGS: 331 16:57:40 -396.485664 1.623342 BFGS: 332 16:57:40 -396.511871 1.533248 BFGS: 333 16:57:40 -396.557717 2.001525 BFGS: 334 16:57:40 -396.620629 2.270188 BFGS: 335 16:57:40 -396.673685 2.594371 BFGS: 336 16:57:40 -396.729062 2.734698 BFGS: 337 16:57:40 -396.778701 2.887247 BFGS: 338 16:57:40 -396.831469 2.994743 BFGS: 339 16:57:40 -396.881850 3.089800 BFGS: 340 16:57:40 -396.934833 3.170417 BFGS: 341 16:57:40 -396.986993 3.233527 BFGS: 342 16:57:40 -397.042094 3.277579 BFGS: 343 16:57:41 -397.096733 3.296799 BFGS: 344 16:57:41 -397.152881 3.289469 BFGS: 345 16:57:41 -397.209380 3.252565 BFGS: 346 16:57:41 -397.272405 3.141132 BFGS: 347 16:57:41 -397.333631 3.390727 BFGS: 348 16:57:41 -397.410540 3.624725 BFGS: 349 16:57:41 -397.460257 3.434796 BFGS: 350 16:57:41 -397.546882 2.956528 BFGS: 351 16:57:41 -397.607696 2.585917 BFGS: 352 16:57:41 -397.695686 2.557456 BFGS: 353 16:57:41 -397.758320 2.739357 BFGS: 354 16:57:41 -397.831052 2.994741 BFGS: 355 16:57:42 -397.907484 3.299337 BFGS: 356 16:57:42 -397.214913 16.550705 BFGS: 357 16:57:42 -397.783491 11.781161 BFGS: 358 16:57:42 -398.256642 8.470661 BFGS: 359 16:57:42 -398.711272 5.346492 BFGS: 360 16:57:42 -399.170678 4.451213 BFGS: 361 16:57:42 -399.526677 7.465069 BFGS: 362 16:57:42 -399.759136 10.824952 BFGS: 363 16:57:42 -399.941267 12.973950 BFGS: 364 16:57:42 -400.102905 14.266842 BFGS: 365 16:57:42 -400.242153 15.050354 BFGS: 366 16:57:42 -400.396935 15.751845 BFGS: 367 16:57:42 -400.513296 16.171086 BFGS: 368 16:57:43 -400.653667 16.567177 BFGS: 369 16:57:43 -400.763284 16.787342 BFGS: 370 16:57:43 -400.887165 16.962224 BFGS: 371 16:57:43 -400.990979 16.993260 BFGS: 372 16:57:43 -401.104666 17.026401 BFGS: 373 16:57:43 -401.203982 16.892566 BFGS: 374 16:57:43 -401.308616 16.817903 BFGS: 375 16:57:43 -401.406960 16.557803 BFGS: 376 16:57:43 -401.505424 16.422647 BFGS: 377 16:57:43 -401.605232 16.069063 BFGS: 378 16:57:43 -401.701961 15.887015 BFGS: 379 16:57:43 -401.803333 15.524714 BFGS: 380 16:57:43 -401.903426 15.265553 BFGS: 381 16:57:44 -402.009290 14.939421 BFGS: 382 16:57:44 -402.114971 14.624755 BFGS: 383 16:57:44 -402.227504 14.308275 BFGS: 384 16:57:44 -402.340035 13.973192 BFGS: 385 16:57:44 -402.458488 13.629764 BFGS: 386 16:57:44 -402.578318 13.293103 BFGS: 387 16:57:44 -402.702538 12.894230 BFGS: 388 16:57:44 -402.828072 12.560557 BFGS: 389 16:57:44 -402.956242 12.083793 BFGS: 390 16:57:44 -403.087142 11.776536 BFGS: 391 16:57:44 -403.217555 11.147560 BFGS: 392 16:57:44 -403.350443 10.859098 BFGS: 393 16:57:44 -403.480539 10.240880 BFGS: 394 16:57:45 -403.613960 9.725712 BFGS: 395 16:57:45 -403.744577 9.144388 BFGS: 396 16:57:45 -403.878204 8.490463 BFGS: 397 16:57:45 -404.006428 7.849433 BFGS: 398 16:57:45 -404.134767 7.116201 BFGS: 399 16:57:45 -404.252036 6.404061 BFGS: 400 16:57:45 -404.364014 5.676897 BFGS: 401 16:57:45 -404.455767 4.967094 BFGS: 402 16:57:45 -404.529503 4.547808 BFGS: 403 16:57:45 -404.581320 4.076539 BFGS: 404 16:57:45 -404.612621 4.503496 BFGS: 405 16:57:45 -404.643830 4.816060 BFGS: 406 16:57:45 -404.667331 5.354943 BFGS: 407 16:57:46 -404.680201 5.414338 BFGS: 408 16:57:46 -404.698213 5.239837 BFGS: 409 16:57:46 -404.724529 4.628604 BFGS: 410 16:57:46 -404.740174 3.960304 BFGS: 411 16:57:46 -404.755036 3.579028 BFGS: 412 16:57:46 -404.769247 3.350817 BFGS: 413 16:57:46 -404.781792 3.470274 BFGS: 414 16:57:46 -404.789679 3.666336 BFGS: 415 16:57:46 -404.797908 3.870331 BFGS: 416 16:57:46 -404.807494 4.016562 BFGS: 417 16:57:46 -404.819340 3.945500 BFGS: 418 16:57:46 -404.830865 3.653776 BFGS: 419 16:57:46 -404.839055 3.304424 BFGS: 420 16:57:46 -404.845385 2.981423 BFGS: 421 16:57:47 -404.852621 2.781516 BFGS: 422 16:57:47 -404.862589 2.470650 BFGS: 423 16:57:47 -404.876788 2.270632 BFGS: 424 16:57:47 -404.892740 1.954062 BFGS: 425 16:57:47 -404.909080 1.641518 BFGS: 426 16:57:47 -404.923495 1.296610 BFGS: 427 16:57:47 -404.934712 0.916154 BFGS: 428 16:57:47 -404.941811 0.523293 BFGS: 429 16:57:47 -404.944418 0.342712 BFGS: 430 16:57:47 -404.946974 0.279200 BFGS: 431 16:57:47 -404.949365 0.264332 BFGS: 432 16:57:47 -404.951229 0.238911 BFGS: 433 16:57:47 -404.952765 0.270500 BFGS: 434 16:57:48 -404.954075 0.238907 BFGS: 435 16:57:48 -404.955360 0.172973 BFGS: 436 16:57:48 -404.956391 0.126105 BFGS: 437 16:57:48 -404.956978 0.112766 BFGS: 438 16:57:48 -404.957199 0.079505 BFGS: 439 16:57:48 -404.957288 0.060719 BFGS: 440 16:57:48 -404.957340 0.048837 BFGS: 441 16:57:48 -404.957368 0.041047 BFGS: 442 16:57:48 -404.957379 0.040684 BFGS: 443 16:57:48 -404.957384 0.042593 BFGS: 444 16:57:48 -404.957387 0.043065 BFGS: 445 16:57:48 -404.957389 0.043738 BFGS: 446 16:57:48 -404.957391 0.042896 BFGS: 447 16:57:49 -404.957392 0.043031 BFGS: 448 16:57:49 -404.957393 0.042670 BFGS: 449 16:57:49 -404.957394 0.043486 BFGS: 450 16:57:49 -404.957394 0.043729 BFGS: 451 16:57:49 -404.957395 0.044977 BFGS: 452 16:57:49 -404.957396 0.045830 BFGS: 453 16:57:49 -404.957400 0.048144 BFGS: 454 16:57:49 -404.957408 0.050607 BFGS: 455 16:57:49 -404.957427 0.055064 BFGS: 456 16:57:49 -404.957473 0.059247 BFGS: 457 16:57:49 -404.957567 0.060956 BFGS: 458 16:57:49 -404.957703 0.059173 BFGS: 459 16:57:49 -404.957815 0.039469 BFGS: 460 16:57:50 -404.957870 0.012502 BFGS: 461 16:57:50 -404.957878 0.003434 BFGS: 462 16:57:50 -404.957878 0.001411 BFGS: 463 16:57:50 -404.957878 0.000560 BFGS: 464 16:57:50 -404.957878 0.000119 BFGS: 465 16:57:50 -404.957878 0.000041 BFGS: 466 16:57:50 -404.957878 0.000016 BFGS: 467 16:57:50 -404.957878 0.000008 BFGS: 468 16:57:50 -404.957878 0.000003 BFGS: 469 16:57:50 -404.957878 0.000001 BFGS: 470 16:57:50 -404.957878 0.000000 BFGS: 471 16:57:50 -404.957878 0.000000 BFGS: 472 16:57:50 -404.957878 0.000000 BFGS: 473 16:57:51 -404.957878 0.000000 BFGS: 474 16:57:51 -404.957878 0.000000 Minimization converged after 474 steps. Maximum force component: 8.53385730126537e-09 eV/Angstrom Maximum stress component: 1.5655976363803514e-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 = [[0.40863376 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([[4.446646583741921, -0.23697323905052425, 0.6107217723073092], [0.2216587625516063, 6.973330213076846, 0.6320801738050472], [1.4418091401620272, 2.987346847409206, 6.2075282372948966]]) forces = [[ 4.06953648e-11 -1.59890249e-09 2.21785353e-09] [-4.06953648e-11 1.59890249e-09 -2.21785353e-09] [-4.89142691e-09 3.37825240e-10 -2.57615985e-09] [ 4.89142691e-09 -3.37825240e-10 2.57615985e-09] [-1.21374338e-09 -2.44112698e-09 -1.45530829e-09] [ 1.21374338e-09 2.44112698e-09 1.45530829e-09] [ 3.92514961e-09 1.62907980e-09 1.92477622e-10] [-3.92514961e-09 -1.62907980e-09 -1.92477622e-10] [-2.29356614e-09 2.13813349e-09 -2.31749845e-09] [ 2.29356614e-09 -2.13813349e-09 2.31749845e-09] [-6.14357355e-10 1.13663250e-09 2.91052911e-09] [ 6.14357355e-10 -1.13663250e-09 -2.91052911e-09] [-1.98632744e-09 -4.42856318e-09 -9.89885697e-10] [ 1.98632744e-09 4.42856318e-09 9.89885697e-10] [-3.25325625e-09 -2.01525378e-09 -4.74401791e-09] [ 3.25325625e-09 2.01525378e-09 4.74401791e-09] [ 1.94599390e-09 5.90476230e-11 -2.69686287e-09] [-1.94599390e-09 -5.90476230e-11 2.69686287e-09] [ 8.53385730e-09 6.32501626e-10 -4.70991915e-09] [-8.53385730e-09 -6.32501626e-10 4.70991915e-09] [ 4.88457590e-09 -2.54976565e-09 -2.10974220e-09] [-4.88457590e-09 2.54976565e-09 2.10974220e-09]] stress = [-1.03418849e-10 1.18290494e-11 -1.28063099e-11 -3.87961423e-11 -1.56559764e-10 3.06647277e-11] energy per atom = -18.407176278019854 =============================================== ==== 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 16:57:53 104.534618 142.922265 BFGS: 1 16:57:53 49.528508 89.045918 BFGS: 2 16:57:53 20.939146 86.576631 BFGS: 3 16:57:53 -3.308667 81.204159 BFGS: 4 16:57:53 -21.310204 85.509845 BFGS: 5 16:57:53 -39.139794 75.348311 BFGS: 6 16:57:53 -53.403584 73.387531 BFGS: 7 16:57:53 -66.275881 64.042221 BFGS: 8 16:57:53 -78.406470 61.984055 BFGS: 9 16:57:53 -88.657276 51.768721 BFGS: 10 16:57:53 -99.238285 48.186171 BFGS: 11 16:57:53 -108.663777 40.776491 BFGS: 12 16:57:53 -117.109193 35.734266 BFGS: 13 16:57:53 -124.202277 29.890507 BFGS: 14 16:57:53 -129.162192 26.554563 BFGS: 15 16:57:53 -133.554633 23.515722 BFGS: 16 16:57:53 -137.417983 20.925931 BFGS: 17 16:57:53 -141.093045 19.088102 BFGS: 18 16:57:53 -144.479699 17.636775 BFGS: 19 16:57:53 -147.814747 16.686722 BFGS: 20 16:57:53 -151.018402 15.609835 BFGS: 21 16:57:53 -154.147670 14.641101 BFGS: 22 16:57:53 -157.235838 13.777702 BFGS: 23 16:57:53 -160.260498 12.977733 BFGS: 24 16:57:53 -163.219563 12.195661 BFGS: 25 16:57:53 -166.149061 11.561241 BFGS: 26 16:57:53 -168.968242 10.851769 BFGS: 27 16:57:53 -171.766711 10.245066 BFGS: 28 16:57:53 -174.495735 9.604943 BFGS: 29 16:57:53 -177.241275 9.084836 BFGS: 30 16:57:53 -180.011728 9.087400 BFGS: 31 16:57:53 -182.773538 9.344134 BFGS: 32 16:57:53 -185.494948 10.710868 BFGS: 33 16:57:53 -188.191450 12.317368 BFGS: 34 16:57:53 -190.889235 13.964889 BFGS: 35 16:57:53 -193.588384 15.342279 BFGS: 36 16:57:54 -196.255557 18.459401 BFGS: 37 16:57:54 -198.789633 23.198651 BFGS: 38 16:57:54 -201.018531 27.563204 BFGS: 39 16:57:54 -203.001266 30.743335 BFGS: 40 16:57:54 -204.819553 32.644660 BFGS: 41 16:57:54 -206.273527 32.737876 BFGS: 42 16:57:54 -207.478587 31.830567 BFGS: 43 16:57:54 -208.538362 28.613506 BFGS: 44 16:57:54 -209.700329 26.162673 BFGS: 45 16:57:54 -211.068048 23.860706 BFGS: 46 16:57:54 -212.618137 21.849157 BFGS: 47 16:57:54 -214.290123 19.915539 BFGS: 48 16:57:54 -216.000998 17.994659 BFGS: 49 16:57:54 -217.636440 16.488992 BFGS: 50 16:57:54 -219.128445 14.817155 BFGS: 51 16:57:54 -220.439112 14.032464 BFGS: 52 16:57:54 -221.588214 13.197898 BFGS: 53 16:57:54 -222.679958 12.381574 BFGS: 54 16:57:55 -223.718145 11.476713 BFGS: 55 16:57:55 -224.751029 10.647826 BFGS: 56 16:57:55 -225.761839 9.718591 BFGS: 57 16:57:55 -226.786820 8.907153 BFGS: 58 16:57:55 -227.814612 8.078862 BFGS: 59 16:57:55 -228.903178 7.298740 BFGS: 60 16:57:55 -230.108801 6.694974 BFGS: 61 16:57:55 -231.523538 7.893493 BFGS: 62 16:57:55 -233.267287 9.459744 BFGS: 63 16:57:55 -235.457849 10.992754 BFGS: 64 16:57:55 -237.877876 10.440244 BFGS: 65 16:57:55 -239.598618 6.120455 BFGS: 66 16:57:55 -240.868420 6.085809 BFGS: 67 16:57:55 -242.145979 6.144824 BFGS: 68 16:57:55 -243.288577 6.595284 BFGS: 69 16:57:56 -244.376619 6.380749 BFGS: 70 16:57:56 -245.409438 6.501111 BFGS: 71 16:57:56 -246.430433 6.226856 BFGS: 72 16:57:56 -247.432636 6.181472 BFGS: 73 16:57:56 -248.429800 5.859979 BFGS: 74 16:57:56 -249.398879 5.648631 BFGS: 75 16:57:56 -250.326814 5.177184 BFGS: 76 16:57:56 -251.169092 5.091570 BFGS: 77 16:57:56 -251.908793 4.799375 BFGS: 78 16:57:56 -252.527027 4.552093 BFGS: 79 16:57:56 -253.079899 4.629402 BFGS: 80 16:57:57 -253.609192 5.535881 BFGS: 81 16:57:57 -254.129543 5.336937 BFGS: 82 16:57:57 -254.643789 5.956326 BFGS: 83 16:57:57 -255.158975 5.964913 BFGS: 84 16:57:57 -255.674624 6.232173 BFGS: 85 16:57:57 -256.195310 6.348962 BFGS: 86 16:57:57 -256.723332 6.515020 BFGS: 87 16:57:57 -257.262092 6.652999 BFGS: 88 16:57:57 -257.809771 6.781499 BFGS: 89 16:57:57 -258.329450 7.195947 BFGS: 90 16:57:57 -258.823181 7.269465 BFGS: 91 16:57:57 -259.648660 6.885874 BFGS: 92 16:57:57 -260.464551 6.663981 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16:58:46 -417.930415 16.174206 BFGS: 563 16:58:46 -418.520013 16.280578 BFGS: 564 16:58:46 -419.085805 15.759790 BFGS: 565 16:58:46 -419.628262 15.026798 BFGS: 566 16:58:46 -420.159691 13.792555 BFGS: 567 16:58:46 -420.735721 11.901579 BFGS: 568 16:58:46 -421.257035 9.766392 BFGS: 569 16:58:46 -421.648596 8.495666 BFGS: 570 16:58:46 -422.242810 6.874894 BFGS: 571 16:58:46 -422.713392 6.201444 BFGS: 572 16:58:46 -423.218170 6.251793 BFGS: 573 16:58:47 -423.779321 6.498826 BFGS: 574 16:58:47 -424.163847 6.221038 BFGS: 575 16:58:47 -424.646299 7.139492 BFGS: 576 16:58:47 -425.031728 7.202645 BFGS: 577 16:58:47 -425.389218 7.014834 BFGS: 578 16:58:47 -425.678448 6.785242 BFGS: 579 16:58:47 -425.962830 6.664298 BFGS: 580 16:58:47 -426.201458 6.528570 BFGS: 581 16:58:47 -426.438581 6.822146 BFGS: 582 16:58:47 -426.648798 6.926800 BFGS: 583 16:58:47 -426.874081 6.979403 BFGS: 584 16:58:48 -427.090192 6.824884 BFGS: 585 16:58:48 -427.268074 7.173054 BFGS: 586 16:58:48 -427.479491 6.590288 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BFGS: 612 16:58:49 -433.014973 2.747968 BFGS: 613 16:58:49 -433.089784 2.528226 BFGS: 614 16:58:49 -433.184277 2.157861 BFGS: 615 16:58:49 -433.281596 2.024067 BFGS: 616 16:58:49 -433.375590 2.043075 BFGS: 617 16:58:49 -433.430712 1.711510 BFGS: 618 16:58:49 -433.466685 1.414967 BFGS: 619 16:58:49 -433.506983 1.133187 BFGS: 620 16:58:49 -433.557039 1.244674 BFGS: 621 16:58:50 -433.596737 1.160620 BFGS: 622 16:58:50 -433.627490 0.987516 BFGS: 623 16:58:50 -433.658874 1.009629 BFGS: 624 16:58:50 -433.698212 1.322871 BFGS: 625 16:58:51 -433.736026 1.303196 BFGS: 626 16:58:51 -433.760247 1.046855 BFGS: 627 16:58:51 -433.774850 0.703467 BFGS: 628 16:58:51 -433.787139 0.768954 BFGS: 629 16:58:51 -433.798977 0.635174 BFGS: 630 16:58:51 -433.808992 0.446307 BFGS: 631 16:58:51 -433.816572 0.439448 BFGS: 632 16:58:51 -433.822518 0.435800 BFGS: 633 16:58:51 -433.828545 0.437055 BFGS: 634 16:58:51 -433.834418 0.346189 BFGS: 635 16:58:51 -433.837786 0.290057 BFGS: 636 16:58:51 -433.839241 0.250873 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BFGS: 762 16:58:57 -437.836322 1.009999 BFGS: 763 16:58:57 -437.855619 1.030424 BFGS: 764 16:58:57 -437.875782 1.059126 BFGS: 765 16:58:57 -437.896868 1.107995 BFGS: 766 16:58:57 -437.918374 1.216292 BFGS: 767 16:58:57 -437.940295 1.328624 BFGS: 768 16:58:57 -437.962453 1.441886 BFGS: 769 16:58:57 -437.984608 1.554389 BFGS: 770 16:58:58 -438.006844 1.662046 BFGS: 771 16:58:58 -438.028884 1.765031 BFGS: 772 16:58:58 -438.050935 1.859853 BFGS: 773 16:58:58 -438.072628 1.948520 BFGS: 774 16:58:58 -438.094245 2.025291 BFGS: 775 16:58:58 -438.115648 2.095404 BFGS: 776 16:58:58 -438.137015 2.154301 BFGS: 777 16:58:58 -438.158182 2.212137 BFGS: 778 16:58:58 -438.179629 2.251525 BFGS: 779 16:58:58 -438.201368 2.298949 BFGS: 780 16:58:58 -438.223530 2.323847 BFGS: 781 16:58:58 -438.246214 2.357580 BFGS: 782 16:58:58 -438.269707 2.373445 BFGS: 783 16:58:58 -438.293863 2.399486 BFGS: 784 16:58:58 -438.318767 2.454824 BFGS: 785 16:58:58 -438.344751 2.533909 BFGS: 786 16:58:58 -438.371556 2.620773 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15.809114 BFGS: 812 16:59:04 -439.469491 16.894649 BFGS: 813 16:59:04 -439.541603 17.680802 BFGS: 814 16:59:05 -439.600171 18.073514 BFGS: 815 16:59:05 -439.648755 18.000126 BFGS: 816 16:59:05 -439.692668 17.560506 BFGS: 817 16:59:05 -439.733983 17.097731 BFGS: 818 16:59:05 -439.772939 16.524786 BFGS: 819 16:59:05 -439.808907 16.148461 BFGS: 820 16:59:05 -439.843524 15.601914 BFGS: 821 16:59:05 -439.876197 15.309101 BFGS: 822 16:59:05 -439.908744 14.919413 BFGS: 823 16:59:05 -439.940589 14.686630 BFGS: 824 16:59:06 -439.972651 14.441059 BFGS: 825 16:59:06 -440.003502 14.302796 BFGS: 826 16:59:06 -440.033735 14.158264 BFGS: 827 16:59:06 -440.062052 14.142329 BFGS: 828 16:59:06 -440.087947 14.072371 BFGS: 829 16:59:06 -440.110664 14.206881 BFGS: 830 16:59:06 -440.137170 14.433327 BFGS: 831 16:59:06 -440.172664 14.794854 BFGS: 832 16:59:06 -440.207804 15.154624 BFGS: 833 16:59:06 -440.246825 15.447414 BFGS: 834 16:59:06 -440.290619 15.729554 BFGS: 835 16:59:07 -440.339383 15.971587 BFGS: 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-442.843045 16.616126 BFGS: 861 16:59:14 -442.975900 16.464554 BFGS: 862 16:59:14 -443.110835 16.311059 BFGS: 863 16:59:15 -443.244264 16.130682 BFGS: 864 16:59:15 -443.381078 15.969760 BFGS: 865 16:59:15 -443.513132 15.754905 BFGS: 866 16:59:15 -443.650074 15.568306 BFGS: 867 16:59:15 -443.781564 15.328913 BFGS: 868 16:59:15 -443.916494 15.114700 BFGS: 869 16:59:15 -444.047717 14.860125 BFGS: 870 16:59:15 -444.180285 14.616097 BFGS: 871 16:59:15 -444.309694 14.343817 BFGS: 872 16:59:15 -444.439677 14.071155 BFGS: 873 16:59:15 -444.566460 13.777587 BFGS: 874 16:59:15 -444.692886 13.477014 BFGS: 875 16:59:15 -444.815981 13.162944 BFGS: 876 16:59:15 -444.938128 12.838456 BFGS: 877 16:59:16 -445.056506 12.503973 BFGS: 878 16:59:16 -445.174221 12.155717 BFGS: 879 16:59:16 -445.286737 11.801543 BFGS: 880 16:59:16 -445.399724 11.433421 BFGS: 881 16:59:17 -445.505414 11.070023 BFGS: 882 16:59:17 -445.613088 10.675004 BFGS: 883 16:59:17 -445.712672 10.292323 BFGS: 884 16:59:18 -445.813110 9.884584 BFGS: 885 16:59:18 -445.906801 9.479029 BFGS: 886 16:59:18 -445.999773 9.046438 BFGS: 887 16:59:18 -446.088252 8.623001 BFGS: 888 16:59:19 -446.174446 8.166917 BFGS: 889 16:59:19 -446.256639 7.728345 BFGS: 890 16:59:19 -446.335121 7.247359 BFGS: 891 16:59:19 -446.411354 6.815975 BFGS: 892 16:59:19 -446.482368 6.274868 BFGS: 893 16:59:20 -446.551804 5.877790 BFGS: 894 16:59:20 -446.614747 5.286539 BFGS: 895 16:59:20 -446.677245 4.845113 BFGS: 896 16:59:20 -446.734187 4.285694 BFGS: 897 16:59:21 -446.790538 3.774312 BFGS: 898 16:59:21 -446.842467 3.209114 BFGS: 899 16:59:21 -446.893855 2.884650 BFGS: 900 16:59:21 -446.941582 2.739323 BFGS: 901 16:59:21 -446.989887 2.571098 BFGS: 902 16:59:21 -447.036211 2.393737 BFGS: 903 16:59:21 -447.086221 2.200024 BFGS: 904 16:59:21 -447.140020 2.395620 BFGS: 905 16:59:21 -447.203443 2.600601 BFGS: 906 16:59:22 -447.280862 2.870027 BFGS: 907 16:59:22 -447.345354 2.909135 BFGS: 908 16:59:22 -447.394195 2.939513 BFGS: 909 16:59:22 -447.436343 2.879630 BFGS: 910 16:59:22 -447.470520 2.821109 BFGS: 911 16:59:22 -447.501482 2.751948 BFGS: 912 16:59:22 -447.527864 2.682990 BFGS: 913 16:59:22 -447.551622 2.618172 BFGS: 914 16:59:22 -447.572686 2.554964 BFGS: 915 16:59:22 -447.592049 2.498643 BFGS: 916 16:59:22 -447.610207 2.445855 BFGS: 917 16:59:22 -447.627635 2.399084 BFGS: 918 16:59:22 -447.644832 2.356068 BFGS: 919 16:59:22 -447.662121 2.344178 BFGS: 920 16:59:23 -447.679827 2.462930 BFGS: 921 16:59:23 -447.698135 2.578321 BFGS: 922 16:59:23 -447.717166 2.686003 BFGS: 923 16:59:23 -447.737156 2.794053 BFGS: 924 16:59:23 -447.758288 2.895652 BFGS: 925 16:59:23 -447.780548 2.996740 BFGS: 926 16:59:23 -447.804120 3.092237 BFGS: 927 16:59:23 -447.828304 3.186899 BFGS: 928 16:59:23 -447.853634 3.295969 BFGS: 929 16:59:23 -447.879851 3.394296 BFGS: 930 16:59:23 -447.907115 3.499848 BFGS: 931 16:59:23 -447.935051 3.584450 BFGS: 932 16:59:23 -447.963732 3.662870 BFGS: 933 16:59:23 -447.993363 3.697461 BFGS: 934 16:59:23 -448.024005 3.683263 BFGS: 935 16:59:23 -448.057414 3.573048 BFGS: 936 16:59:23 -448.099847 3.285102 BFGS: 937 16:59:23 -448.167816 2.638883 BFGS: 938 16:59:24 -448.251378 1.869704 BFGS: 939 16:59:24 -448.321533 1.715343 BFGS: 940 16:59:24 -448.382360 1.913073 BFGS: 941 16:59:24 -448.447268 2.245816 BFGS: 942 16:59:24 -448.515802 2.564859 BFGS: 943 16:59:24 -448.592811 2.996303 BFGS: 944 16:59:24 -448.672275 3.448756 BFGS: 945 16:59:24 -448.753521 3.913567 BFGS: 946 16:59:24 -448.832649 4.352136 BFGS: 947 16:59:24 -448.910116 4.780021 BFGS: 948 16:59:24 -448.983228 5.135102 BFGS: 949 16:59:24 -449.054551 5.467426 BFGS: 950 16:59:24 -449.122089 5.848211 BFGS: 951 16:59:24 -449.197720 6.581293 BFGS: 952 16:59:24 -449.267989 7.277587 BFGS: 953 16:59:24 -449.375348 8.013135 BFGS: 954 16:59:24 -449.531213 8.595475 BFGS: 955 16:59:24 -449.876792 8.758679 BFGS: 956 16:59:24 -450.223965 8.148985 BFGS: 957 16:59:24 -450.424409 7.951802 BFGS: 958 16:59:25 -450.596683 7.774225 BFGS: 959 16:59:25 -450.760688 7.569714 BFGS: 960 16:59:25 -450.914460 7.533883 BFGS: 961 16:59:25 -451.058443 7.450335 BFGS: 962 16:59:25 -451.200849 7.344898 BFGS: 963 16:59:25 -451.333093 7.219805 BFGS: 964 16:59:25 -451.463221 7.036993 BFGS: 965 16:59:25 -451.585349 6.856101 BFGS: 966 16:59:25 -451.703648 6.628815 BFGS: 967 16:59:25 -451.815228 6.390879 BFGS: 968 16:59:25 -451.923585 6.138827 BFGS: 969 16:59:25 -452.025564 5.859967 BFGS: 970 16:59:25 -452.123326 5.581824 BFGS: 971 16:59:25 -452.215556 5.269108 BFGS: 972 16:59:25 -452.303048 4.973912 BFGS: 973 16:59:25 -452.385611 4.629043 BFGS: 974 16:59:25 -452.462789 4.323054 BFGS: 975 16:59:25 -452.535577 3.961303 BFGS: 976 16:59:25 -452.602854 3.650230 BFGS: 977 16:59:25 -452.665482 3.278198 BFGS: 978 16:59:26 -452.723112 2.968729 BFGS: 979 16:59:26 -452.777180 2.577525 BFGS: 980 16:59:26 -452.825507 2.291795 BFGS: 981 16:59:26 -452.870872 1.972393 BFGS: 982 16:59:26 -452.911263 1.727095 BFGS: 983 16:59:26 -452.948511 1.430226 BFGS: 984 16:59:26 -452.981734 1.184360 BFGS: 985 16:59:26 -453.011649 0.975545 BFGS: 986 16:59:26 -453.038535 0.902736 BFGS: 987 16:59:26 -453.062516 0.885772 BFGS: 988 16:59:26 -453.084372 0.928437 BFGS: 989 16:59:26 -453.104180 0.944078 BFGS: 990 16:59:26 -453.123070 0.969853 BFGS: 991 16:59:26 -453.140718 1.107379 BFGS: 992 16:59:26 -453.158505 1.384956 BFGS: 993 16:59:26 -453.175688 1.565087 BFGS: 994 16:59:26 -453.193707 1.795198 BFGS: 995 16:59:26 -453.212015 1.973691 BFGS: 996 16:59:26 -453.231601 2.173966 BFGS: 997 16:59:26 -453.250895 2.382501 BFGS: 998 16:59:26 -453.270039 2.599365 BFGS: 999 16:59:26 -453.289148 2.789632 BFGS: 1000 16:59:27 -453.309779 2.929329 BFGS: 1001 16:59:27 -453.331462 3.031019 BFGS: 1002 16:59:27 -453.377819 2.834321 BFGS: 1003 16:59:27 -453.421504 2.883106 BFGS: 1004 16:59:27 -453.461485 2.947281 BFGS: 1005 16:59:27 -453.566250 3.102388 BFGS: 1006 16:59:27 -453.668426 3.296497 BFGS: 1007 16:59:27 -453.809336 3.409543 BFGS: 1008 16:59:27 -454.028645 3.533891 BFGS: 1009 16:59:27 -454.328401 3.809755 BFGS: 1010 16:59:27 -454.554288 10.294237 BFGS: 1011 16:59:27 -455.175025 7.096926 BFGS: 1012 16:59:27 -455.790581 5.371247 BFGS: 1013 16:59:27 -456.347216 6.243341 BFGS: 1014 16:59:27 -456.805680 7.012232 BFGS: 1015 16:59:27 -457.147923 9.888871 BFGS: 1016 16:59:27 -457.405697 13.604695 BFGS: 1017 16:59:27 -457.619263 17.277523 BFGS: 1018 16:59:27 -457.799960 19.431132 BFGS: 1019 16:59:27 -457.960788 22.171771 BFGS: 1020 16:59:27 -458.096029 23.542282 BFGS: 1021 16:59:27 -458.210906 25.094369 BFGS: 1022 16:59:27 -458.314076 25.692404 BFGS: 1023 16:59:28 -458.403556 26.828605 BFGS: 1024 16:59:28 -458.492395 27.074385 BFGS: 1025 16:59:28 -458.577666 27.613538 BFGS: 1026 16:59:28 -458.664176 27.813188 BFGS: 1027 16:59:28 -458.751133 28.058616 BFGS: 1028 16:59:28 -458.839313 28.135755 BFGS: 1029 16:59:28 -458.927972 28.201336 BFGS: 1030 16:59:28 -459.017289 28.177503 BFGS: 1031 16:59:28 -459.106454 28.093350 BFGS: 1032 16:59:28 -459.195120 27.925702 BFGS: 1033 16:59:28 -459.281674 27.676231 BFGS: 1034 16:59:28 -459.365680 27.329507 BFGS: 1035 16:59:28 -459.445616 26.862465 BFGS: 1036 16:59:28 -459.519436 26.308490 BFGS: 1037 16:59:28 -459.584831 25.537184 BFGS: 1038 16:59:28 -459.633007 24.821599 BFGS: 1039 16:59:28 -459.661677 24.195077 BFGS: 1040 16:59:28 -459.687147 24.336898 BFGS: 1041 16:59:28 -459.709874 24.134197 BFGS: 1042 16:59:28 -459.724993 24.849751 BFGS: 1043 16:59:28 -459.735053 24.869080 BFGS: 1044 16:59:28 -459.742166 25.153316 BFGS: 1045 16:59:28 -459.749126 25.100523 BFGS: 1046 16:59:28 -459.756965 24.872087 BFGS: 1047 16:59:29 -459.763129 24.615945 BFGS: 1048 16:59:29 -459.768935 24.425066 BFGS: 1049 16:59:29 -459.774941 24.299354 BFGS: 1050 16:59:29 -459.782614 24.303805 BFGS: 1051 16:59:29 -459.790084 24.274481 BFGS: 1052 16:59:29 -459.796881 24.217780 BFGS: 1053 16:59:29 -459.802525 24.104030 BFGS: 1054 16:59:29 -459.805634 23.902577 BFGS: 1055 16:59:29 -459.807683 23.874761 BFGS: 1056 16:59:29 -459.809555 23.727205 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-462.440389 2.052335 BFGS: 1105 16:59:31 -462.466254 1.509015 BFGS: 1106 16:59:31 -462.475922 1.466549 BFGS: 1107 16:59:31 -462.477280 1.468669 BFGS: 1108 16:59:31 -462.483853 1.484490 BFGS: 1109 16:59:31 -462.490252 1.523933 BFGS: 1110 16:59:31 -462.505523 1.624968 BFGS: 1111 16:59:31 -462.530732 1.736621 BFGS: 1112 16:59:31 -462.558727 1.820648 BFGS: 1113 16:59:31 -462.588393 1.855319 BFGS: 1114 16:59:31 -462.618776 1.871201 BFGS: 1115 16:59:31 -462.649928 1.869749 BFGS: 1116 16:59:31 -462.681298 1.857926 BFGS: 1117 16:59:31 -462.712685 1.836234 BFGS: 1118 16:59:32 -462.743919 1.808020 BFGS: 1119 16:59:32 -462.774464 1.773107 BFGS: 1120 16:59:32 -462.804278 1.735171 BFGS: 1121 16:59:32 -462.833500 1.693716 BFGS: 1122 16:59:32 -462.861305 1.649787 BFGS: 1123 16:59:32 -462.888401 1.609343 BFGS: 1124 16:59:32 -462.914185 1.569544 BFGS: 1125 16:59:32 -462.938792 1.532076 BFGS: 1126 16:59:32 -462.962919 1.494835 BFGS: 1127 16:59:32 -462.986433 1.457099 BFGS: 1128 16:59:32 -463.009053 1.422170 BFGS: 1129 16:59:32 -463.031433 1.383723 BFGS: 1130 16:59:32 -463.053094 1.348532 BFGS: 1131 16:59:32 -463.074579 1.310136 BFGS: 1132 16:59:32 -463.095871 1.272125 BFGS: 1133 16:59:32 -463.117601 1.223501 BFGS: 1134 16:59:32 -463.139191 1.181053 BFGS: 1135 16:59:32 -463.160832 1.138723 BFGS: 1136 16:59:32 -463.182909 1.091599 BFGS: 1137 16:59:32 -463.204908 1.046437 BFGS: 1138 16:59:32 -463.227475 0.993952 BFGS: 1139 16:59:32 -463.250631 0.935032 BFGS: 1140 16:59:32 -463.274200 0.865638 BFGS: 1141 16:59:32 -463.297563 0.794709 BFGS: 1142 16:59:32 -463.321810 0.716013 BFGS: 1143 16:59:33 -463.344815 0.670458 BFGS: 1144 16:59:33 -463.367627 0.592218 BFGS: 1145 16:59:33 -463.387306 0.543093 BFGS: 1146 16:59:33 -463.404660 0.581108 BFGS: 1147 16:59:33 -463.418608 0.676861 BFGS: 1148 16:59:33 -463.431146 0.792520 BFGS: 1149 16:59:33 -463.441928 0.931505 BFGS: 1150 16:59:33 -463.453082 1.062066 BFGS: 1151 16:59:33 -463.463383 1.202408 BFGS: 1152 16:59:33 -463.474906 1.331262 BFGS: 1153 16:59:33 -463.486615 1.457919 BFGS: 1154 16:59:33 -463.499977 1.571452 BFGS: 1155 16:59:33 -463.514612 1.677883 BFGS: 1156 16:59:33 -463.531105 1.766023 BFGS: 1157 16:59:33 -463.550266 1.838603 BFGS: 1158 16:59:33 -463.571955 1.884624 BFGS: 1159 16:59:33 -463.598565 1.895495 BFGS: 1160 16:59:33 -463.631025 1.866485 BFGS: 1161 16:59:33 -463.668292 1.837494 BFGS: 1162 16:59:33 -463.710306 1.733960 BFGS: 1163 16:59:33 -463.759539 1.509918 BFGS: 1164 16:59:33 -463.818480 1.274975 BFGS: 1165 16:59:33 -463.886678 0.850077 BFGS: 1166 16:59:33 -463.941719 0.959416 BFGS: 1167 16:59:34 -463.970968 0.747370 BFGS: 1168 16:59:34 -463.993747 0.828820 BFGS: 1169 16:59:34 -464.012676 0.787732 BFGS: 1170 16:59:34 -464.029697 0.875829 BFGS: 1171 16:59:34 -464.041109 0.952930 BFGS: 1172 16:59:34 -464.048199 1.004298 BFGS: 1173 16:59:34 -464.053653 1.112214 BFGS: 1174 16:59:34 -464.057772 1.282032 BFGS: 1175 16:59:34 -464.062424 1.439710 BFGS: 1176 16:59:34 -464.064663 1.459953 BFGS: 1177 16:59:34 -464.066673 1.466362 BFGS: 1178 16:59:34 -464.067775 1.475846 BFGS: 1179 16:59:34 -464.068949 1.570733 BFGS: 1180 16:59:34 -464.069426 1.625748 BFGS: 1181 16:59:34 -464.069776 1.716843 BFGS: 1182 16:59:34 -464.069943 1.741033 BFGS: 1183 16:59:34 -464.070098 1.774581 BFGS: 1184 16:59:34 -464.070171 1.771434 BFGS: 1185 16:59:34 -464.070231 1.760476 BFGS: 1186 16:59:34 -464.070255 1.750868 BFGS: 1187 16:59:34 -464.070268 1.741098 BFGS: 1188 16:59:34 -464.070271 1.739688 BFGS: 1189 16:59:35 -464.070275 1.738961 BFGS: 1190 16:59:35 -464.070277 1.739695 BFGS: 1191 16:59:35 -464.070281 1.741739 BFGS: 1192 16:59:35 -464.070288 1.743973 BFGS: 1193 16:59:35 -464.070305 1.747894 BFGS: 1194 16:59:35 -464.070347 1.753322 BFGS: 1195 16:59:35 -464.070454 1.762238 BFGS: 1196 16:59:35 -464.070725 1.776382 BFGS: 1197 16:59:35 -464.071428 1.800513 BFGS: 1198 16:59:35 -464.073241 1.841988 BFGS: 1199 16:59:35 -464.077968 1.916305 BFGS: 1200 16:59:35 -464.090378 2.055154 BFGS: 1201 16:59:35 -464.116060 2.244866 BFGS: 1202 16:59:35 -464.139591 2.518682 BFGS: 1203 16:59:35 -464.163444 2.756960 BFGS: 1204 16:59:35 -464.187238 2.979631 BFGS: 1205 16:59:35 -464.217506 3.078757 BFGS: 1206 16:59:35 -464.255323 2.863994 BFGS: 1207 16:59:35 -464.303156 2.965710 BFGS: 1208 16:59:35 -464.353495 2.968362 BFGS: 1209 16:59:35 -464.407248 2.950091 BFGS: 1210 16:59:35 -464.463927 2.903580 BFGS: 1211 16:59:35 -464.523438 2.847574 BFGS: 1212 16:59:36 -464.585644 2.770831 BFGS: 1213 16:59:36 -464.650668 2.701628 BFGS: 1214 16:59:36 -464.718133 2.620042 BFGS: 1215 16:59:36 -464.787826 2.537547 BFGS: 1216 16:59:36 -464.859783 2.449852 BFGS: 1217 16:59:36 -464.933937 2.363935 BFGS: 1218 16:59:36 -465.010394 2.277882 BFGS: 1219 16:59:36 -465.088860 2.193382 BFGS: 1220 16:59:36 -465.169473 2.111240 BFGS: 1221 16:59:36 -465.252154 2.031021 BFGS: 1222 16:59:36 -465.337053 1.954084 BFGS: 1223 16:59:36 -465.424420 1.879152 BFGS: 1224 16:59:36 -465.513632 1.809769 BFGS: 1225 16:59:36 -465.605179 1.742168 BFGS: 1226 16:59:36 -465.698906 1.680897 BFGS: 1227 16:59:36 -465.795279 1.621224 BFGS: 1228 16:59:36 -465.893341 1.564282 BFGS: 1229 16:59:36 -465.993261 1.513225 BFGS: 1230 16:59:36 -466.095123 1.480474 BFGS: 1231 16:59:36 -466.198705 1.481517 BFGS: 1232 16:59:37 -466.304145 1.480976 BFGS: 1233 16:59:37 -466.411032 1.484174 BFGS: 1234 16:59:37 -466.519490 1.486871 BFGS: 1235 16:59:37 -466.629175 1.489545 BFGS: 1236 16:59:37 -466.740339 1.491887 BFGS: 1237 16:59:37 -466.852120 1.493364 BFGS: 1238 16:59:37 -466.965772 1.490251 BFGS: 1239 16:59:37 -467.078106 1.495351 BFGS: 1240 16:59:37 -467.161769 1.759855 BFGS: 1241 16:59:37 -467.275057 1.687244 BFGS: 1242 16:59:37 -467.390027 1.660775 BFGS: 1243 16:59:37 -467.504402 1.630359 BFGS: 1244 16:59:37 -467.618944 1.620419 BFGS: 1245 16:59:37 -467.732688 1.595057 BFGS: 1246 16:59:37 -467.846184 1.594023 BFGS: 1247 16:59:37 -467.958566 1.561740 BFGS: 1248 16:59:37 -468.069814 1.567307 BFGS: 1249 16:59:37 -468.179664 1.532642 BFGS: 1250 16:59:38 -468.287964 1.540124 BFGS: 1251 16:59:38 -468.393996 1.497354 BFGS: 1252 16:59:38 -468.497988 1.513463 BFGS: 1253 16:59:38 -468.599158 1.453704 BFGS: 1254 16:59:38 -468.697694 1.479727 BFGS: 1255 16:59:38 -468.793124 1.397546 BFGS: 1256 16:59:38 -468.885539 1.432181 BFGS: 1257 16:59:38 -468.974579 1.346271 BFGS: 1258 16:59:38 -469.060127 1.383701 BFGS: 1259 16:59:38 -469.141637 1.295124 BFGS: 1260 16:59:38 -469.218922 1.316835 BFGS: 1261 16:59:38 -469.292258 1.241379 BFGS: 1262 16:59:38 -469.360734 1.231600 BFGS: 1263 16:59:38 -469.425047 1.181691 BFGS: 1264 16:59:38 -469.484266 1.140470 BFGS: 1265 16:59:38 -469.539060 1.110918 BFGS: 1266 16:59:38 -469.588433 1.040487 BFGS: 1267 16:59:38 -469.633152 1.027140 BFGS: 1268 16:59:38 -469.672529 0.936964 BFGS: 1269 16:59:39 -469.707049 0.924860 BFGS: 1270 16:59:39 -469.736254 0.833500 BFGS: 1271 16:59:39 -469.760392 0.795719 BFGS: 1272 16:59:39 -469.779749 0.735656 BFGS: 1273 16:59:39 -469.793865 0.627585 BFGS: 1274 16:59:39 -469.803274 0.662911 BFGS: 1275 16:59:39 -469.807592 0.425981 BFGS: 1276 16:59:39 -469.808992 0.597530 BFGS: 1277 16:59:39 -469.810432 0.451541 BFGS: 1278 16:59:39 -469.814640 0.267057 BFGS: 1279 16:59:39 -469.815472 0.158766 BFGS: 1280 16:59:39 -469.815915 0.140832 BFGS: 1281 16:59:39 -469.816186 0.119984 BFGS: 1282 16:59:39 -469.816401 0.090298 BFGS: 1283 16:59:39 -469.816590 0.058276 BFGS: 1284 16:59:39 -469.816793 0.054463 BFGS: 1285 16:59:39 -469.817047 0.053850 BFGS: 1286 16:59:39 -469.817197 0.062977 BFGS: 1287 16:59:39 -469.817283 0.040237 BFGS: 1288 16:59:40 -469.817323 0.029472 BFGS: 1289 16:59:40 -469.817339 0.023865 BFGS: 1290 16:59:40 -469.817346 0.011301 BFGS: 1291 16:59:40 -469.817348 0.005537 BFGS: 1292 16:59:40 -469.817349 0.002649 BFGS: 1293 16:59:40 -469.817349 0.001748 BFGS: 1294 16:59:40 -469.817350 0.000779 BFGS: 1295 16:59:40 -469.817350 0.000676 BFGS: 1296 16:59:40 -469.817350 0.000191 BFGS: 1297 16:59:40 -469.817350 0.000143 BFGS: 1298 16:59:40 -469.817350 0.000056 BFGS: 1299 16:59:40 -469.817350 0.000018 BFGS: 1300 16:59:40 -469.817350 0.000012 BFGS: 1301 16:59:40 -469.817350 0.000006 BFGS: 1302 16:59:40 -469.817350 0.000002 BFGS: 1303 16:59:40 -469.817350 0.000002 BFGS: 1304 16:59:40 -469.817350 0.000001 BFGS: 1305 16:59:40 -469.817350 0.000000 BFGS: 1306 16:59:40 -469.817350 0.000000 BFGS: 1307 16:59:41 -469.817350 0.000000 BFGS: 1308 16:59:41 -469.817350 0.000000 BFGS: 1309 16:59:41 -469.817350 0.000000 BFGS: 1310 16:59:41 -469.817350 0.000000 BFGS: 1311 16:59:41 -469.817350 0.000000 BFGS: 1312 16:59:41 -469.817350 0.000000 BFGS: 1313 16:59:41 -469.817350 0.000000 BFGS: 1314 16:59:41 -469.817350 0.000000 BFGS: 1315 16:59:41 -469.817350 0.000000 BFGS: 1316 16:59:41 -469.817350 0.000000 BFGS: 1317 16:59:41 -469.817350 0.000000 BFGS: 1318 16:59:41 -469.817350 0.000000 Minimization converged after 1318 steps. Maximum force component: 6.052710920087436e-09 eV/Angstrom Maximum stress component: 6.490999370874199e-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 = [[0.91832064 0.72257092 0.97257092] [0.08167936 0.27742908 0.02742908] [0.75554357 0.768905 0.018905 ] [0.24445643 0.231095 0.981095 ] [0.62415712 0.54135912 0.04261763] [0.37584288 0.45864088 0.95738237] [0.12366252 0.23023632 0.13793271] [0.87633748 0.76976368 0.86206729] [0.43905529 0.5456291 0.13793271] [0.56094471 0.4543709 0.86206729] [0.45839207 0.40755412 0.15755412] [0.54160793 0.59244588 0.84244588] [0.87332586 0.95612386 0.95738237] [0.12667414 0.04387614 0.04261763] [0.08076524 0.07290094 0.32290094] [0.91923476 0.92709906 0.67709906] [0.54373137 0.89811464 0.14811464] [0.45626863 0.10188536 0.85188536] [0.36285888 0.67983939 0.42983939] [0.63714112 0.32016061 0.57016061] [0.83466832 0.5125636 0.2625636 ] [0.16533168 0.4874364 0.7374364 ]] cellpar = Cell([[6.128614896600843, -2.6503621394015338, -0.995869411769329], [-4.601333214470109, 6.4844802015569325, 0.19086418551015985], [1.9392104980889056, -3.926458144372622, 6.941943311228019]]) forces = [[ 3.08477329e-09 4.18509432e-11 8.90711650e-10] [-3.08477329e-09 -4.18509432e-11 -8.90711650e-10] [-3.95034136e-09 -4.90673192e-10 -4.82928555e-09] [ 3.95034136e-09 4.90673192e-10 4.82928555e-09] [ 8.76855599e-10 -4.08624640e-11 2.40290661e-09] [-8.76855599e-10 4.08624640e-11 -2.40290661e-09] [ 8.98247075e-11 -1.33054768e-09 2.77935666e-10] [-8.98247075e-11 1.33054768e-09 -2.77935666e-10] [ 1.12315343e-09 6.23483051e-10 1.73780483e-09] [-1.12315343e-09 -6.23483051e-10 -1.73780483e-09] [-2.85995854e-09 1.08926492e-10 -6.05271092e-09] [ 2.85995854e-09 -1.08926492e-10 6.05271092e-09] [-3.17424175e-09 3.87440802e-09 -4.90233892e-09] [ 3.17424175e-09 -3.87440802e-09 4.90233892e-09] [-9.61700785e-10 -2.25849496e-09 3.79684300e-10] [ 9.61700785e-10 2.25849496e-09 -3.79684300e-10] [ 4.39209906e-10 1.59688984e-09 -2.62515206e-10] [-4.39209906e-10 -1.59688984e-09 2.62515206e-10] [ 7.09917308e-10 1.40898177e-09 -7.15061248e-10] [-7.09917308e-10 -1.40898177e-09 7.15061248e-10] [ 1.42800875e-09 2.88670681e-09 1.76012485e-10] [-1.42800875e-09 -2.88670681e-09 -1.76012485e-10]] stress = [-6.49099937e-11 2.64745925e-11 5.72802707e-11 -3.32466912e-11 -1.46443457e-11 7.64498042e-12] energy per atom = -21.35533406906753 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A7B4_aP22_2_7i_4i, while relaxed is A7B4_mP22_11_3e2f_4e. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1