element(s): ['O', 'Ti'] AFLOW prototype label: A17B9_aP52_2_17i_ac8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6591', '1.2843385', '2.6567122', '96.2847', '90.0197', '108.5738', '0.3615821', '0.68002346', '0.40132321', '0.29533194', '0.045116968', '0.48060096', '0.066221815', '0.33004407', '0.45662691', '0.54209059', '0.39841224', '0.42747168', '0.64583124', '0.83171631', '0.0091079226', '0.8909419', '0.73477809', '0.35589214', '0.62130838', '0.054279426', '0.33407384', '0.12917941', '0.11872109', '0.30420624', '0.95708949', '0.38963679', '0.27089723', '0.1275087', '0.78614444', '0.034545846', '0.29025753', '0.51228433', '0.078185529', '0.77097439', '0.46664047', '0.10576376', '0.063649981', '0.13334298', '0.12407539', '0.54238557', '0.086758429', '0.15108719', '0.70833236', '0.81226684', '0.19232793', '0.18379744', '0.75821672', '0.21588686', '0.480777', '0.43776553', '0.24132981', '0.41318275', '0.29746164', '0.11471864', '0.41448817', '0.79962376', '0.11477432', '0.83237356', '0.097448401', '0.231047', '0.83908187', '0.60279637', '0.22657376', '0.26210513', '0.90785207', '0.34342242', '0.25062011', '0.39938984', '0.34095316', '0.70051341', '0.69106171', '0.45806461', '0.69548655', '0.1918108', '0.45975711'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.3615821 0.68002346 0.40132321] [0.29533194 0.04511697 0.48060096] [0.06622182 0.33004407 0.45662691] [0.54209059 0.39841224 0.42747168] [0.64583124 0.83171631 0.00910792] [0.8909419 0.73477809 0.35589214] [0.62130838 0.05427943 0.33407384] [0.12917941 0.11872109 0.30420624] [0.95708949 0.38963679 0.27089723] [0.1275087 0.78614444 0.03454585] [0.29025753 0.51228433 0.07818553] [0.77097439 0.46664047 0.10576376] [0.06364998 0.13334298 0.12407539] [0.54238557 0.08675843 0.15108719] [0.70833236 0.81226684 0.19232793] [0.18379744 0.75821672 0.21588686] [0.480777 0.43776553 0.24132981] [0. 0. 0. ] [0. 0.5 0. ] [0.41318275 0.29746164 0.11471864] [0.41448817 0.79962376 0.11477432] [0.83237356 0.0974484 0.231047 ] [0.83908187 0.60279637 0.22657376] [0.26210513 0.90785207 0.34342242] [0.25062011 0.39938984 0.34095316] [0.70051341 0.69106171 0.45806461] [0.69548655 0.1918108 0.45975711]] spacegroup = 2 cell = [[5.6591, 0, 0], [-2.3151098298565, 6.8896297226848, 0], [-0.0051693443510395, -1.7379922398035, 14.933805724338]] ========================================= Step Time Energy fmax BFGS: 0 16:00:37 -169.200457 2.925761 BFGS: 1 16:00:37 -171.715111 2.371077 BFGS: 2 16:00:37 -174.557927 2.131597 BFGS: 3 16:00:38 -176.786317 1.733582 BFGS: 4 16:00:38 -178.732675 1.751088 BFGS: 5 16:00:38 -180.586087 1.786135 BFGS: 6 16:00:38 -182.306418 1.849219 BFGS: 7 16:00:38 -184.025974 1.956876 BFGS: 8 16:00:39 -185.573180 2.229832 BFGS: 9 16:00:39 -187.236548 2.739497 BFGS: 10 16:00:39 -188.894684 3.227114 BFGS: 11 16:00:39 -190.547082 3.646562 BFGS: 12 16:00:39 -192.198201 3.977574 BFGS: 13 16:00:40 -193.871049 4.212410 BFGS: 14 16:00:40 -195.601650 4.417232 BFGS: 15 16:00:40 -197.430343 4.550459 BFGS: 16 16:00:40 -199.387724 4.587071 BFGS: 17 16:00:40 -201.538304 4.517755 BFGS: 18 16:00:41 -203.833209 4.361576 BFGS: 19 16:00:41 -206.081568 4.453245 BFGS: 20 16:00:41 -208.324075 4.451927 BFGS: 21 16:00:41 -210.652072 4.335438 BFGS: 22 16:00:42 -213.216744 4.126524 BFGS: 23 16:00:42 -215.679672 3.993849 BFGS: 24 16:00:42 -217.925455 4.022532 BFGS: 25 16:00:42 -220.596754 3.962905 BFGS: 26 16:00:43 -223.282537 3.779187 BFGS: 27 16:00:43 -226.039525 3.777786 BFGS: 28 16:00:43 -228.870041 4.027707 BFGS: 29 16:00:43 -231.722682 4.118343 BFGS: 30 16:00:44 -233.937467 4.097241 BFGS: 31 16:00:44 -236.194852 3.975559 BFGS: 32 16:00:44 -237.905526 3.818107 BFGS: 33 16:00:44 -239.251362 4.376095 BFGS: 34 16:00:45 -240.668694 6.391518 BFGS: 35 16:00:45 -241.974964 6.375289 BFGS: 36 16:00:45 -243.093871 5.007387 BFGS: 37 16:00:45 -244.145060 11.521621 BFGS: 38 16:00:46 -245.069900 5.389620 BFGS: 39 16:00:46 -245.781828 5.282782 BFGS: 40 16:00:46 -246.478871 6.362669 BFGS: 41 16:00:46 -247.165450 4.904676 BFGS: 42 16:00:47 -247.888660 4.775354 BFGS: 43 16:00:47 -248.591501 4.839932 BFGS: 44 16:00:47 -249.232274 4.939801 BFGS: 45 16:00:47 -249.832754 5.149339 BFGS: 46 16:00:48 -250.448340 4.941878 BFGS: 47 16:00:48 -251.058929 4.855769 BFGS: 48 16:00:48 -251.674535 4.708194 BFGS: 49 16:00:48 -252.296412 4.560970 BFGS: 50 16:00:49 -252.922751 4.376236 BFGS: 51 16:00:49 -253.549125 4.082194 BFGS: 52 16:00:49 -254.170025 3.577033 BFGS: 53 16:00:49 -254.779586 3.007338 BFGS: 54 16:00:50 -255.375572 2.994833 BFGS: 55 16:00:50 -255.955849 2.975120 BFGS: 56 16:00:50 -256.548893 2.953316 BFGS: 57 16:00:51 -257.146195 2.929119 BFGS: 58 16:00:51 -257.732933 3.128126 BFGS: 59 16:00:51 -258.306571 3.276389 BFGS: 60 16:00:51 -258.868159 3.391909 BFGS: 61 16:00:52 -259.419853 3.500807 BFGS: 62 16:00:52 -259.964663 3.562350 BFGS: 63 16:00:52 -260.497657 3.523384 BFGS: 64 16:00:52 -261.024279 6.699317 BFGS: 65 16:00:52 -261.416831 345.218922 BFGS: 66 16:00:53 -261.931840 26.819037 BFGS: 67 16:00:53 -262.279479 18.679686 BFGS: 68 16:00:53 -262.384963 63.167052 BFGS: 69 16:00:53 -263.214879 5.736310 BFGS: 70 16:00:54 -264.140569 7.846168 BFGS: 71 16:00:54 -264.924591 6.978506 BFGS: 72 16:00:54 -265.634789 6.573392 BFGS: 73 16:00:54 -266.342862 7.300577 BFGS: 74 16:00:55 -267.107254 7.992029 BFGS: 75 16:00:55 -267.696914 7.522982 BFGS: 76 16:00:55 -268.305193 8.142927 BFGS: 77 16:00:55 -268.918784 7.685723 BFGS: 78 16:00:56 -269.525988 7.635944 BFGS: 79 16:00:56 -270.139144 7.239709 BFGS: 80 16:00:56 -270.753920 6.917272 BFGS: 81 16:00:56 -271.384955 6.616136 BFGS: 82 16:00:57 -272.033623 6.520656 BFGS: 83 16:00:57 -272.728714 6.908251 BFGS: 84 16:00:57 -273.485476 7.153204 BFGS: 85 16:00:57 -274.336396 6.640259 BFGS: 86 16:00:58 -275.095469 6.246463 BFGS: 87 16:00:58 -275.982350 5.866222 BFGS: 88 16:00:58 -277.149963 5.989423 BFGS: 89 16:00:58 -278.011093 5.986081 BFGS: 90 16:00:59 -278.821803 6.166012 BFGS: 91 16:00:59 -279.476534 8.942824 BFGS: 92 16:00:59 -280.233271 10.614131 BFGS: 93 16:00:59 -280.986564 21.595030 BFGS: 94 16:01:00 -281.741409 68.019377 BFGS: 95 16:01:00 -282.426365 30.810204 BFGS: 96 16:01:00 -283.128794 19.533212 BFGS: 97 16:01:00 -283.873989 28.999087 BFGS: 98 16:01:01 -284.518163 18.704234 BFGS: 99 16:01:01 -285.251776 12.187838 BFGS: 100 16:01:01 -284.886601 25.219026 BFGS: 101 16:01:01 -285.604193 16.063211 BFGS: 102 16:01:02 -285.925407 9.316761 BFGS: 103 16:01:02 -286.905729 20.483351 BFGS: 104 16:01:02 -287.398700 73.434386 BFGS: 105 16:01:02 -288.176615 5.439616 BFGS: 106 16:01:03 -288.847209 17.928930 BFGS: 107 16:01:03 -289.336000 19.916545 BFGS: 108 16:01:03 -289.853445 24.068072 BFGS: 109 16:01:03 -290.408681 25.849379 BFGS: 110 16:01:04 -290.821605 26.341622 BFGS: 111 16:01:04 -291.253485 24.973927 BFGS: 112 16:01:04 -291.633175 19.925116 BFGS: 113 16:01:04 -292.023655 15.664100 BFGS: 114 16:01:05 -292.456285 13.608367 BFGS: 115 16:01:05 -292.875352 17.360608 BFGS: 116 16:01:05 -293.345818 14.176275 BFGS: 117 16:01:06 -293.544748 98.292003 BFGS: 118 16:01:06 -293.743670 59.477448 BFGS: 119 16:01:06 -294.229073 70.310358 BFGS: 120 16:01:06 -294.617608 29.498657 BFGS: 121 16:01:07 -294.990699 28.059076 BFGS: 122 16:01:07 -295.339789 19.089997 BFGS: 123 16:01:07 -295.687012 36.746356 BFGS: 124 16:01:07 -296.038534 46.255945 BFGS: 125 16:01:08 -296.391803 55.134561 BFGS: 126 16:01:08 -296.382718 1001.930790 BFGS: 127 16:01:08 -296.773596 1239.383537 BFGS: 128 16:01:09 -297.164910 983.169131 BFGS: 129 16:01:09 -297.665740 922.796704 BFGS: 130 16:01:09 -297.366784 3970.917505 BFGS: 131 16:01:09 -297.543256 760.439169 BFGS: 132 16:01:10 -297.892762 709.001860 BFGS: 133 16:01:10 -298.323041 773.165037 BFGS: 134 16:01:10 -298.954383 865.292533 BFGS: 135 16:01:10 -299.555644 748.356664 BFGS: 136 16:01:11 -300.432989 653.589394 BFGS: 137 16:01:11 -301.406629 683.520921 BFGS: 138 16:01:11 -302.482076 733.736448 BFGS: 139 16:01:11 -303.405435 757.338082 BFGS: 140 16:01:12 -304.366345 802.763946 BFGS: 141 16:01:12 -305.365844 807.327315 BFGS: 142 16:01:12 -306.302615 743.027380 BFGS: 143 16:01:13 -307.112408 691.479115 BFGS: 144 16:01:13 -307.893262 674.098202 BFGS: 145 16:01:13 -307.404356 647.959521 BFGS: 146 16:01:13 -309.684439 620.622711 BFGS: 147 16:01:14 -311.681103 591.708772 BFGS: 148 16:01:14 -313.206731 584.365798 BFGS: 149 16:01:14 -314.793379 575.322498 BFGS: 150 16:01:14 -316.238603 578.523695 BFGS: 151 16:01:15 -317.702735 523.135320 BFGS: 152 16:01:15 -319.430214 470.297245 BFGS: 153 16:01:15 -321.514521 383.489295 BFGS: 154 16:01:15 -323.518881 287.976180 BFGS: 155 16:01:16 -325.433733 273.253391 BFGS: 156 16:01:16 -327.587863 263.876080 BFGS: 157 16:01:16 -329.082209 263.548821 BFGS: 158 16:01:16 -330.548782 266.156038 BFGS: 159 16:01:17 -331.964057 268.421490 BFGS: 160 16:01:17 -333.367577 270.106677 BFGS: 161 16:01:17 -334.731436 272.315266 BFGS: 162 16:01:17 -336.077347 275.688360 BFGS: 163 16:01:18 -337.395146 279.678736 BFGS: 164 16:01:18 -338.681635 285.515720 BFGS: 165 16:01:18 -339.905077 291.811502 BFGS: 166 16:01:19 -340.907318 297.767831 BFGS: 167 16:01:19 -342.009317 303.288981 BFGS: 168 16:01:19 -343.064879 305.582190 BFGS: 169 16:01:19 -344.050273 323.400974 BFGS: 170 16:01:20 -345.144318 303.206622 BFGS: 171 16:01:20 -346.290125 302.831324 BFGS: 172 16:01:20 -347.201770 301.262609 BFGS: 173 16:01:20 -348.225318 299.966953 BFGS: 174 16:01:21 -349.020543 341.772331 BFGS: 175 16:01:21 -348.284422 288.402808 BFGS: 176 16:01:21 -348.934251 738.339328 BFGS: 177 16:01:21 -349.824624 645.639931 BFGS: 178 16:01:22 -350.429386 298.673249 BFGS: 179 16:01:22 -351.865126 294.488917 BFGS: 180 16:01:22 -352.488875 288.334544 BFGS: 181 16:01:22 -352.966953 290.049654 BFGS: 182 16:01:23 -353.980615 278.427223 BFGS: 183 16:01:23 -354.619549 274.192817 BFGS: 184 16:01:23 -355.106678 273.416516 BFGS: 185 16:01:24 -355.573286 271.427336 BFGS: 186 16:01:24 -355.899990 266.255498 BFGS: 187 16:01:24 -356.147590 257.395961 BFGS: 188 16:01:25 -356.285186 245.928624 BFGS: 189 16:01:25 -356.755713 233.275901 BFGS: 190 16:01:25 -357.607728 217.314841 BFGS: 191 16:01:25 -357.935380 184.173806 BFGS: 192 16:01:26 -358.656179 180.906258 BFGS: 193 16:01:26 -359.429788 203.937951 BFGS: 194 16:01:26 -359.971659 219.821385 BFGS: 195 16:01:26 -360.568263 234.075087 BFGS: 196 16:01:27 -360.969697 240.508933 BFGS: 197 16:01:27 -361.323534 246.554161 BFGS: 198 16:01:27 -361.641527 255.008631 BFGS: 199 16:01:27 -361.957451 258.420466 BFGS: 200 16:01:28 -362.252482 262.967418 BFGS: 201 16:01:28 -362.542951 266.879309 BFGS: 202 16:01:28 -362.808259 267.573190 BFGS: 203 16:01:28 -362.958503 274.131775 BFGS: 204 16:01:29 -362.976670 281.150480 BFGS: 205 16:01:29 -363.092936 291.439600 BFGS: 206 16:01:29 -363.280266 318.410196 BFGS: 207 16:01:29 -363.374626 371.016162 BFGS: 208 16:01:30 -363.225714 475.231929 BFGS: 209 16:01:30 -363.371586 711.376818 BFGS: 210 16:01:30 -360.939240 508.569211 BFGS: 211 16:01:30 -362.281092 460.333667 BFGS: 212 16:01:31 -362.094507 447.071997 BFGS: 213 16:01:31 -363.364887 282.114119 BFGS: 214 16:01:31 -364.286968 305.155870 BFGS: 215 16:01:31 -364.377931 264.337985 BFGS: 216 16:01:31 -365.195047 242.060666 BFGS: 217 16:01:32 -365.488206 254.213125 BFGS: 218 16:01:32 -365.798812 251.536893 BFGS: 219 16:01:32 -366.043330 250.163110 BFGS: 220 16:01:32 -366.232533 248.104031 BFGS: 221 16:01:33 -366.444130 244.880362 BFGS: 222 16:01:33 -366.653995 239.191252 BFGS: 223 16:01:33 -366.830261 231.733965 BFGS: 224 16:01:33 -366.998603 223.826578 BFGS: 225 16:01:34 -367.146537 216.798707 BFGS: 226 16:01:34 -367.291829 210.580595 BFGS: 227 16:01:34 -367.416586 208.274251 BFGS: 228 16:01:34 -367.537285 207.229072 BFGS: 229 16:01:35 -367.645876 206.345872 BFGS: 230 16:01:35 -367.751289 206.046684 BFGS: 231 16:01:35 -367.843327 205.919468 BFGS: 232 16:01:35 -367.941425 206.200263 BFGS: 233 16:01:36 -368.031136 236.621487 BFGS: 234 16:01:36 -368.109765 206.459535 BFGS: 235 16:01:36 -368.000107 2043.706211 BFGS: 236 16:01:36 -367.809760 2882.445538 BFGS: 237 16:01:37 -368.032831 2617.739741 BFGS: 238 16:01:37 -368.143199 669.659727 BFGS: 239 16:01:37 -368.293006 621.999129 BFGS: 240 16:01:38 -368.438025 443.120533 BFGS: 241 16:01:38 -368.597026 347.219794 BFGS: 242 16:01:38 -368.697805 311.295162 BFGS: 243 16:01:38 -368.709563 603.545981 BFGS: 244 16:01:38 -368.802237 244.992676 BFGS: 245 16:01:39 -368.861480 342.872347 BFGS: 246 16:01:39 -368.950946 274.777019 BFGS: 247 16:01:39 -369.036654 310.828718 BFGS: 248 16:01:39 -369.085116 304.817896 BFGS: 249 16:01:40 -369.154828 336.324101 BFGS: 250 16:01:40 -369.226845 381.452621 BFGS: 251 16:01:40 -369.299260 444.064055 BFGS: 252 16:01:41 -369.373674 518.352662 BFGS: 253 16:01:41 -369.448833 573.039475 BFGS: 254 16:01:41 -369.518195 644.782915 BFGS: 255 16:01:41 -369.588182 621.133904 BFGS: 256 16:01:41 -369.802918 614.279517 BFGS: 257 16:01:42 -369.990998 601.401701 BFGS: 258 16:01:42 -369.849885 955.766406 BFGS: 259 16:01:42 -369.992028 868.209720 BFGS: 260 16:01:43 -370.279912 388.841321 BFGS: 261 16:01:43 -370.654379 417.572732 BFGS: 262 16:01:43 -370.832561 427.588481 BFGS: 263 16:01:43 -371.042567 461.352550 BFGS: 264 16:01:44 -371.321521 487.907970 BFGS: 265 16:01:44 -371.520494 509.285955 BFGS: 266 16:01:44 -365.980917 768.893171 BFGS: 267 16:01:44 -368.077550 527.150288 BFGS: 268 16:01:45 -371.165525 587.597992 BFGS: 269 16:01:45 -369.653795 1388.964915 BFGS: 270 16:01:45 -370.363318 600.561134 BFGS: 271 16:01:46 -372.101764 467.370615 BFGS: 272 16:01:46 -371.051873 488.299464 BFGS: 273 16:01:46 -372.735874 443.175393 BFGS: 274 16:01:46 -372.531160 514.539372 BFGS: 275 16:01:47 -373.140552 455.649415 BFGS: 276 16:01:47 -373.240478 463.257198 BFGS: 277 16:01:47 -373.473746 489.537989 BFGS: 278 16:01:47 -373.614084 504.955779 BFGS: 279 16:01:48 -373.790748 517.965063 BFGS: 280 16:01:48 -373.937402 528.129071 BFGS: 281 16:01:48 -374.052729 529.954658 BFGS: 282 16:01:48 -374.162862 528.531099 BFGS: 283 16:01:49 -374.269269 528.050209 BFGS: 284 16:01:49 -374.378241 527.358597 BFGS: 285 16:01:49 -374.486146 527.480896 BFGS: 286 16:01:49 -374.595056 526.588262 BFGS: 287 16:01:50 -374.706018 523.597750 BFGS: 288 16:01:50 -374.835301 517.641825 BFGS: 289 16:01:50 -374.968871 513.625518 BFGS: 290 16:01:50 -375.109108 511.290117 BFGS: 291 16:01:51 -375.241483 512.438572 BFGS: 292 16:01:51 -375.378413 514.864125 BFGS: 293 16:01:51 -375.508302 520.158042 BFGS: 294 16:01:51 -375.641732 527.773034 BFGS: 295 16:01:52 -375.773892 539.307056 BFGS: 296 16:01:52 -375.922490 552.765308 BFGS: 297 16:01:52 -376.086184 573.552793 BFGS: 298 16:01:52 -376.259305 595.877376 BFGS: 299 16:01:52 -376.439748 621.528279 BFGS: 300 16:01:53 -376.612156 649.332033 BFGS: 301 16:01:53 -376.817351 684.661117 BFGS: 302 16:01:53 -377.094230 729.125072 BFGS: 303 16:01:53 -377.365867 777.248955 BFGS: 304 16:01:54 -377.694123 828.827870 BFGS: 305 16:01:54 -378.008693 882.540393 BFGS: 306 16:01:54 -378.307825 922.152596 BFGS: 307 16:01:55 -378.682466 944.520368 BFGS: 308 16:01:55 -379.123437 969.185766 BFGS: 309 16:01:55 -379.507591 989.459217 BFGS: 310 16:01:55 -379.887887 988.236588 BFGS: 311 16:01:56 -380.226865 993.055923 BFGS: 312 16:01:56 -380.482861 1003.350602 BFGS: 313 16:01:56 -380.728095 999.256653 BFGS: 314 16:01:56 -380.946400 989.923284 BFGS: 315 16:01:57 -381.137400 975.738786 BFGS: 316 16:01:57 -381.299583 957.882713 BFGS: 317 16:01:57 -381.444862 943.898852 BFGS: 318 16:01:57 -381.575717 929.274138 BFGS: 319 16:01:58 -381.682680 912.039629 BFGS: 320 16:01:58 -381.804902 895.999549 BFGS: 321 16:01:58 -381.895646 874.598982 BFGS: 322 16:01:59 -381.961706 862.569928 BFGS: 323 16:01:59 -382.083009 846.793634 BFGS: 324 16:01:59 -382.184025 831.397233 BFGS: 325 16:01:59 -382.346214 835.681072 BFGS: 326 16:02:00 -382.481889 842.789120 BFGS: 327 16:02:00 -382.690019 836.415806 BFGS: 328 16:02:00 -382.823610 821.113485 BFGS: 329 16:02:00 -382.959178 812.952433 BFGS: 330 16:02:01 -383.083296 803.561637 BFGS: 331 16:02:01 -383.204377 795.391542 BFGS: 332 16:02:01 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16:03:37 -955.292887 230.591513 BFGS: 664 16:03:38 -956.633551 235.474936 BFGS: 665 16:03:38 -957.993343 239.892035 BFGS: 666 16:03:38 -959.423900 243.908206 BFGS: 667 16:03:39 -960.989443 247.325355 BFGS: 668 16:03:39 -962.676931 249.992194 BFGS: 669 16:03:39 -964.507411 251.898593 BFGS: 670 16:03:40 -966.356950 252.935691 BFGS: 671 16:03:40 -968.219952 253.161748 BFGS: 672 16:03:40 -970.031710 252.987745 BFGS: 673 16:03:41 -971.652929 252.797317 BFGS: 674 16:03:41 -973.148986 252.926258 BFGS: 675 16:03:41 -974.515210 253.269685 BFGS: 676 16:03:42 -975.783449 253.366264 BFGS: 677 16:03:42 -978.067761 255.848259 BFGS: 678 16:03:42 -979.795541 257.173103 BFGS: 679 16:03:43 -981.481225 258.386544 BFGS: 680 16:03:43 -983.090139 259.772490 BFGS: 681 16:03:43 -984.697801 261.427163 BFGS: 682 16:03:44 -986.262963 263.433419 BFGS: 683 16:03:44 -987.839603 265.614863 BFGS: 684 16:03:44 -989.436323 267.918560 BFGS: 685 16:03:44 -991.110379 270.078777 BFGS: 686 16:03:45 -992.887837 271.996437 BFGS: 687 16:03:45 -994.773350 273.127486 BFGS: 688 16:03:45 -996.734058 273.925558 BFGS: 689 16:03:46 -998.669317 274.013410 BFGS: 690 16:03:46 -1000.530092 274.244784 BFGS: 691 16:03:46 -1002.219238 273.907243 BFGS: 692 16:03:47 -1003.964174 274.399281 BFGS: 693 16:03:47 -1005.698649 274.803589 BFGS: 694 16:03:47 -1007.559659 275.489376 BFGS: 695 16:03:48 -1009.445197 276.250986 BFGS: 696 16:03:48 -1011.627119 277.734834 BFGS: 697 16:03:48 -1013.941751 279.743820 BFGS: 698 16:03:49 -1016.826323 283.125374 BFGS: 699 16:03:49 -1020.007881 287.409838 BFGS: 700 16:03:49 -1023.029425 291.401706 BFGS: 701 16:03:50 -1025.813143 295.372646 BFGS: 702 16:03:50 -1028.154830 298.694925 BFGS: 703 16:03:50 -1030.386813 302.136086 BFGS: 704 16:03:51 -1031.700764 886.119705 BFGS: 705 16:03:51 -1033.662829 762.767165 BFGS: 706 16:03:51 -1035.784312 311.572021 BFGS: 707 16:03:52 -1037.653916 314.669268 BFGS: 708 16:03:52 -1039.900873 317.036750 BFGS: 709 16:03:52 -1042.021819 318.793640 BFGS: 710 16:03:53 -1044.094915 320.244425 BFGS: 711 16:03:53 -1046.115304 321.218321 BFGS: 712 16:03:54 -1048.133677 321.871164 BFGS: 713 16:03:54 -1050.034649 322.256579 BFGS: 714 16:03:54 -1051.919207 322.554825 BFGS: 715 16:03:54 -1053.812243 322.747660 BFGS: 716 16:03:55 -1056.002831 322.678878 BFGS: 717 16:03:55 -1059.385346 366.704997 BFGS: 718 16:03:55 -1062.657396 607.703548 BFGS: 719 16:03:56 -1066.468783 766.565802 BFGS: 720 16:03:56 -1071.365058 362.950824 BFGS: 721 16:03:56 -1073.489140 752.685388 BFGS: 722 16:03:57 -1077.336387 807.212633 BFGS: 723 16:03:57 -1080.995703 801.582995 BFGS: 724 16:03:57 -1084.865612 778.903415 BFGS: 725 16:03:57 -1088.814557 747.440331 BFGS: 726 16:03:58 -1093.118317 683.592647 BFGS: 727 16:03:58 -1097.255053 635.351354 BFGS: 728 16:03:58 -1101.689164 556.352411 BFGS: 729 16:03:59 -1105.778069 504.221636 BFGS: 730 16:03:59 -1109.959030 452.674485 BFGS: 731 16:04:00 -1113.988485 415.889113 BFGS: 732 16:04:00 -1118.029454 383.286864 BFGS: 733 16:04:00 -1121.834554 356.757515 BFGS: 734 16:04:00 -1125.879340 321.453228 BFGS: 735 16:04:01 -1130.427051 277.584911 BFGS: 736 16:04:01 -1135.527395 253.807435 BFGS: 737 16:04:01 -1140.590371 254.171700 BFGS: 738 16:04:02 -1145.792939 255.721325 BFGS: 739 16:04:02 -1151.237042 258.586098 BFGS: 740 16:04:02 -1156.799372 262.529168 BFGS: 741 16:04:03 -1162.523501 267.387187 BFGS: 742 16:04:03 -1168.535966 272.960907 BFGS: 743 16:04:03 -1174.762339 278.206296 BFGS: 744 16:04:04 -1181.079384 283.521481 BFGS: 745 16:04:04 -1187.315771 289.146469 BFGS: 746 16:04:04 -1193.456874 294.718682 BFGS: 747 16:04:05 -1199.480784 299.607714 BFGS: 748 16:04:05 -1206.105563 301.465877 BFGS: 749 16:04:05 -1211.369608 302.531387 BFGS: 750 16:04:06 -1216.288274 303.278567 BFGS: 751 16:04:06 -1221.176515 303.767433 BFGS: 752 16:04:06 -1225.718275 304.097621 BFGS: 753 16:04:07 -1230.042425 304.031655 BFGS: 754 16:04:07 -1237.453669 304.230500 BFGS: 755 16:04:07 -1243.480592 303.800156 BFGS: 756 16:04:08 -1247.433799 304.834964 BFGS: 757 16:04:08 -1250.808704 305.307996 BFGS: 758 16:04:08 -1254.099727 305.898959 BFGS: 759 16:04:09 -1257.366342 306.306601 BFGS: 760 16:04:09 -1260.548372 306.899009 BFGS: 761 16:04:09 -1263.790263 307.255692 BFGS: 762 16:04:10 -1266.703536 307.943287 BFGS: 763 16:04:10 -1269.904988 307.844050 BFGS: 764 16:04:10 -1272.570614 308.452985 BFGS: 765 16:04:10 -1275.542392 308.380517 BFGS: 766 16:04:11 -1278.423157 308.421132 BFGS: 767 16:04:11 -1281.088376 308.521376 BFGS: 768 16:04:12 -1284.022121 308.245556 BFGS: 769 16:04:12 -1286.803227 308.034751 BFGS: 770 16:04:12 -1289.684075 307.638467 BFGS: 771 16:04:13 -1292.559181 306.915287 BFGS: 772 16:04:13 -1295.523625 305.811643 BFGS: 773 16:04:13 -1298.480364 304.339418 BFGS: 774 16:04:14 -1301.468850 302.514879 BFGS: 775 16:04:14 -1304.450499 300.319205 BFGS: 776 16:04:14 -1307.502919 297.558702 BFGS: 777 16:04:15 -1310.594169 293.995942 BFGS: 778 16:04:15 -1313.465159 289.725438 BFGS: 779 16:04:16 -1316.106850 286.698447 BFGS: 780 16:04:16 -1318.321356 283.785618 BFGS: 781 16:04:16 -1320.265299 281.068743 BFGS: 782 16:04:17 -1322.094156 277.668016 BFGS: 783 16:04:17 -1323.860702 273.803047 BFGS: 784 16:04:17 -1325.602241 270.078054 BFGS: 785 16:04:18 -1327.223623 266.304787 BFGS: 786 16:04:18 -1328.833307 262.025167 BFGS: 787 16:04:19 -1330.367455 257.503611 BFGS: 788 16:04:19 -1331.973687 252.077202 BFGS: 789 16:04:19 -1333.979638 245.269202 BFGS: 790 16:04:20 -1336.003984 276.649098 BFGS: 791 16:04:20 -1339.265147 345.008037 BFGS: 792 16:04:21 -1340.574982 300.943515 BFGS: 793 16:04:21 -1343.954277 300.721952 BFGS: 794 16:04:21 -1344.567577 319.422201 BFGS: 795 16:04:21 -1349.110745 256.182023 BFGS: 796 16:04:22 -1351.568011 552.975393 BFGS: 797 16:04:22 -1342.470639 352.542233 BFGS: 798 16:04:23 -1348.178505 311.718012 BFGS: 799 16:04:23 -1353.402839 359.129488 BFGS: 800 16:04:23 -1357.302237 458.109999 BFGS: 801 16:04:24 -1360.732021 547.574521 BFGS: 802 16:04:24 -1363.220714 316.500571 BFGS: 803 16:04:24 -1365.362262 301.805726 BFGS: 804 16:04:25 -1367.731135 640.442991 BFGS: 805 16:04:25 -1367.577560 1177.617714 BFGS: 806 16:04:25 -1368.265217 478.929428 BFGS: 807 16:04:26 -1371.119187 515.839618 BFGS: 808 16:04:26 -1373.371819 578.062496 BFGS: 809 16:04:26 -1375.783549 510.396272 BFGS: 810 16:04:27 -1378.201641 461.231885 BFGS: 811 16:04:27 -1380.858008 396.529653 BFGS: 812 16:04:27 -1383.408963 331.459170 BFGS: 813 16:04:28 -1386.171190 304.843251 BFGS: 814 16:04:28 -1388.849199 475.395378 BFGS: 815 16:04:28 -1384.971818 1930.819622 BFGS: 816 16:04:29 -1381.441247 630.392902 BFGS: 817 16:04:29 -1386.256328 1271.722753 BFGS: 818 16:04:29 -1385.874151 627.054887 BFGS: 819 16:04:30 -1386.101918 384.656372 BFGS: 820 16:04:30 -1389.882354 436.335811 BFGS: 821 16:04:31 -1389.966028 570.102233 BFGS: 822 16:04:31 -1393.019511 341.949506 BFGS: 823 16:04:31 -1393.658495 782.151642 BFGS: 824 16:04:32 -1394.215960 604.377833 BFGS: 825 16:04:32 -1393.152216 833.152734 BFGS: 826 16:04:32 -1396.463232 507.535098 BFGS: 827 16:04:33 -1391.598504 626.974261 BFGS: 828 16:04:33 -1395.578920 465.356299 BFGS: 829 16:04:33 -1396.310584 587.592092 BFGS: 830 16:04:33 -1399.259511 2097.992659 BFGS: 831 16:04:34 -1388.240700 588.082519 BFGS: 832 16:04:34 -1394.545336 326.678811 BFGS: 833 16:04:35 -1393.917636 833.458286 BFGS: 834 16:04:35 -1399.076611 635.149427 BFGS: 835 16:04:35 -1398.955635 764.570339 BFGS: 836 16:04:36 -1395.990106 942.397595 BFGS: 837 16:04:36 -1401.117563 798.362272 BFGS: 838 16:04:36 -1398.064913 384.504807 BFGS: 839 16:04:36 -1400.566797 517.312919 BFGS: 840 16:04:37 -1396.279036 1957.745872 BFGS: 841 16:04:37 -1401.563265 1073.555863 BFGS: 842 16:04:37 -1388.081958 405.545052 BFGS: 843 16:04:38 -1391.731646 714.050548 BFGS: 844 16:04:38 -1397.620890 441.294713 BFGS: 845 16:04:38 -1392.507818 1390.671285 BFGS: 846 16:04:39 -1400.243275 721.689548 BFGS: 847 16:04:39 -1385.613883 339.700115 BFGS: 848 16:04:39 -1394.706695 348.253599 BFGS: 849 16:04:40 -1398.718246 910.067536 BFGS: 850 16:04:40 -1401.605166 528.169496 BFGS: 851 16:04:40 -1404.637544 1632.770454 BFGS: 852 16:04:41 -1403.291533 555.642507 BFGS: 853 16:04:41 -1404.481623 422.385643 BFGS: 854 16:04:41 -1405.789105 797.488780 BFGS: 855 16:04:42 -1406.527392 1981.734270 BFGS: 856 16:04:42 -1407.644298 1139.934605 BFGS: 857 16:04:42 -1408.648696 1449.397027 BFGS: 858 16:04:42 -1406.604017 1283.463670 BFGS: 859 16:04:43 -1410.857624 1570.465857 BFGS: 860 16:04:43 -1398.106488 602.895348 BFGS: 861 16:04:43 -1403.530973 588.148507 BFGS: 862 16:04:44 -1406.051445 1121.148283 BFGS: 863 16:04:44 -1401.532061 1067.555269 BFGS: 864 16:04:44 -1406.167734 551.937843 BFGS: 865 16:04:45 -1405.892587 849.770642 BFGS: 866 16:04:45 -1410.856466 1753.688432 BFGS: 867 16:04:45 -1407.601958 1447.396269 BFGS: 868 16:04:46 -1411.369666 1077.740386 BFGS: 869 16:04:46 -1413.380427 1823.889463 BFGS: 870 16:04:46 -1415.585575 1326.686212 BFGS: 871 16:04:46 -1416.367907 2302.987463 BFGS: 872 16:04:47 -1418.057698 1982.663141 BFGS: 873 16:04:47 -1418.309785 2120.996164 BFGS: 874 16:04:47 -1420.331995 2237.896105 BFGS: 875 16:04:48 -1419.884905 4765.550033 BFGS: 876 16:04:48 -1419.549839 2750.108779 BFGS: 877 16:04:48 -1416.618923 3194.986637 BFGS: 878 16:04:49 -1416.354889 2766.901015 BFGS: 879 16:04:49 -1420.740708 2335.030621 BFGS: 880 16:04:49 -1421.574245 3419.033815 BFGS: 881 16:04:50 -1423.786514 1608.746213 BFGS: 882 16:04:50 -1424.461204 3610.860394 BFGS: 883 16:04:50 -1425.728184 3265.214533 BFGS: 884 16:04:50 -1425.793819 9384.313532 BFGS: 885 16:04:51 -1420.949780 8855.239232 BFGS: 886 16:04:51 -1422.131119 3775.420381 BFGS: 887 16:04:52 -1416.597101 3126.359772 BFGS: 888 16:04:52 -1417.781620 1628.590485 BFGS: 889 16:04:52 -1420.755039 2131.324135 BFGS: 890 16:04:53 -1422.432826 2237.559524 BFGS: 891 16:04:53 -1424.757187 2714.254298 BFGS: 892 16:04:53 -1422.287159 4123.331709 BFGS: 893 16:04:53 -1425.151452 3850.473757 BFGS: 894 16:04:54 -1422.410963 2221.358417 BFGS: 895 16:04:54 -1425.308847 1601.962848 BFGS: 896 16:04:54 -1427.618246 1415.213050 BFGS: 897 16:04:55 -1427.938889 2597.748929 BFGS: 898 16:04:55 -1427.833857 2686.771928 BFGS: 899 16:04:55 -1428.162676 3733.756162 BFGS: 900 16:04:56 -1428.834019 2435.693841 BFGS: 901 16:04:56 -1429.620686 2732.842695 BFGS: 902 16:04:56 -1430.280342 1516.266787 BFGS: 903 16:04:57 -1431.176380 1972.565655 BFGS: 904 16:04:57 -1431.879894 1334.373691 BFGS: 905 16:04:57 -1432.449168 1435.860187 BFGS: 906 16:04:58 -1432.981881 1509.720071 BFGS: 907 16:04:58 -1433.512105 1582.015810 BFGS: 908 16:04:58 -1433.980692 1786.659493 BFGS: 909 16:04:59 -1434.328525 98934.707818 BFGS: 910 16:04:59 -1434.763264 6619.680333 BFGS: 911 16:04:59 -1435.318502 2804.581154 BFGS: 912 16:04:59 -1435.858627 2182.894543 BFGS: 913 16:05:00 -1436.419699 2443.564199 BFGS: 914 16:05:00 -1436.984626 1881.732540 BFGS: 915 16:05:00 -1437.560287 1859.004529 BFGS: 916 16:05:01 -1438.130709 1827.519353 BFGS: 917 16:05:01 -1438.689600 2587.879330 BFGS: 918 16:05:01 -1439.238852 4105.429176 BFGS: 919 16:05:02 -1439.797184 5379.878325 BFGS: 920 16:05:02 -1440.329394 7885.054513 BFGS: 921 16:05:02 -1440.804444 47547.693624 Minimization stalled after 922 steps. Maximum force component: 44402.56505848286 eV/Angstrom Maximum stress component: 2.5841214047565226 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[5.03801763e-01 1.29507926e-03 5.02375036e-01] [4.96198237e-01 9.98704921e-01 4.97624964e-01] [4.95417654e-01 9.98723836e-01 4.98118031e-01] [5.04582346e-01 1.27616419e-03 5.01881969e-01] [8.65394795e-01 6.82275315e-02 2.33919427e-01] [1.34605205e-01 9.31772469e-01 7.66080573e-01] [4.92094656e-01 4.92045464e-01 4.89238604e-01] [5.07905344e-01 5.07954536e-01 5.10761396e-01] [5.00954854e-01 5.00437096e-01 9.99785340e-01] [4.99045146e-01 4.99562904e-01 2.14660258e-04] [8.54166491e-01 7.86078344e-02 2.28218739e-01] [1.45833509e-01 9.21392166e-01 7.71781261e-01] [8.68442347e-01 6.81522223e-02 2.32381672e-01] [1.31557653e-01 9.31847778e-01 7.67618328e-01] [8.68841258e-01 6.48867562e-02 2.34416755e-01] [1.31158742e-01 9.35113244e-01 7.65583245e-01] [8.68629230e-01 6.80060447e-02 2.32434843e-01] [1.31370770e-01 9.31993955e-01 7.67565157e-01] [4.96322714e-01 4.92620236e-01 9.99317220e-01] [5.03677286e-01 5.07379764e-01 6.82779830e-04] [4.98283327e-01 4.99186138e-01 3.86900692e-04] [5.01716673e-01 5.00813862e-01 9.99613099e-01] [5.00954002e-01 5.00437498e-01 9.99785101e-01] [4.99045998e-01 4.99562502e-01 2.14898544e-04] [4.99044886e-01 4.99561788e-01 2.15249579e-04] [5.00955114e-01 5.00438212e-01 9.99784750e-01] [8.59152563e-01 8.63149941e-02 2.30879741e-01] [1.40847437e-01 9.13685006e-01 7.69120259e-01] [8.59623828e-01 8.51979486e-02 2.31667134e-01] [1.40376172e-01 9.14802051e-01 7.68332866e-01] [8.51875701e-01 8.10146035e-02 2.27973660e-01] [1.48124299e-01 9.18985396e-01 7.72026340e-01] [5.01284409e-01 5.00305061e-01 9.99878668e-01] [4.98715591e-01 4.99694939e-01 1.21331817e-04] [1.00000000e+00 1.00000000e+00 2.22555065e-32] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [2.35922806e-01 3.99792719e-01 1.47191489e-01] [7.64077194e-01 6.00207281e-01 8.52808511e-01] [1.92514619e-01 8.76606649e-01 2.16813948e-01] [8.07485381e-01 1.23393351e-01 7.83186052e-01] [6.68637059e-01 8.47286491e-01 9.44144201e-02] [3.31362941e-01 1.52713509e-01 9.05585580e-01] [1.19773766e-01 1.79729666e-01 8.74356925e-02] [8.80226234e-01 8.20270334e-01 9.12564308e-01] [9.18740309e-01 7.23937993e-01 3.25440183e-01] [8.12596907e-02 2.76062007e-01 6.74559817e-01] [2.15036889e-01 4.61968576e-01 2.89731280e-01] [7.84963111e-01 5.38031424e-01 7.10268720e-01] [1.05161136e-01 6.31846192e-01 4.54891717e-01] [8.94838864e-01 3.68153808e-01 5.45108283e-01] [7.52403896e-01 3.98688821e-01 1.46576893e-01] [2.47596104e-01 6.01311179e-01 8.53423107e-01]] cellpar = Cell([[5.2176800337466425, -0.10010999203142841, 0.15346299080335876], [-2.347316731615817, 5.571497372082748, 0.36681956820095224], [-1.9610577068448363, 0.3284016271679895, 13.81121117202721]]) forces = [[ 4.16268174e+00 -3.10407420e+01 -1.22765495e+01] [-4.16268174e+00 3.10407420e+01 1.22765495e+01] [-6.50060854e+00 -8.43162512e+01 1.42783386e+01] [ 6.50060854e+00 8.43162512e+01 -1.42783386e+01] [ 1.76780672e+00 -5.89432427e+01 -7.61638756e+01] [-1.76780672e+00 5.89432427e+01 7.61638756e+01] [ 1.92681196e+00 -1.41981552e+00 9.34163021e-01] [-1.92681196e+00 1.41981552e+00 -9.34163021e-01] [-9.33961071e+03 -4.44025651e+04 -2.65415743e+04] [ 9.33961071e+03 4.44025651e+04 2.65415743e+04] [-5.16726384e+01 5.43423791e+01 1.16758481e+02] [ 5.16726384e+01 -5.43423791e+01 -1.16758481e+02] [-1.62115979e+02 4.21186317e+02 7.86117419e+02] [ 1.62115979e+02 -4.21186317e+02 -7.86117419e+02] [-3.25224331e+01 -1.04954669e+01 -1.40802478e+01] [ 3.25224331e+01 1.04954669e+01 1.40802478e+01] [ 2.06645095e+02 -3.06910654e+02 -7.33985929e+02] [-2.06645095e+02 3.06910654e+02 7.33985929e+02] [-3.41753597e-01 1.35718751e+01 -2.43823682e+01] [ 3.41753597e-01 -1.35718751e+01 2.43823682e+01] [-3.19957062e+02 5.06814299e+02 -3.04283196e+02] [ 3.19957062e+02 -5.06814299e+02 3.04283196e+02] [ 1.21170199e+04 9.30290039e+03 1.07006761e+04] [-1.21170199e+04 -9.30290039e+03 -1.07006761e+04] [ 3.68920449e+03 -3.51966654e+04 -1.66094262e+04] [-3.68920449e+03 3.51966654e+04 1.66094262e+04] [ 2.08184108e+01 4.25235802e+01 3.79335128e+01] [-2.08184108e+01 -4.25235802e+01 -3.79335128e+01] [-2.10834102e+01 -1.10626320e+02 -8.75655609e+01] [ 2.10834102e+01 1.10626320e+02 8.75655609e+01] [ 3.21885068e+01 -4.63537948e+01 -1.58362141e+01] [-3.21885068e+01 4.63537948e+01 1.58362141e+01] [ 3.14326212e+02 2.89222508e+02 -1.42345799e+03] [-3.14326212e+02 -2.89222508e+02 1.42345799e+03] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.88080936e+00 7.00776419e+00 -2.05043813e+00] [-3.88080936e+00 -7.00776419e+00 2.05043813e+00] [ 7.00275379e+00 -4.87457055e+00 -7.36092893e-01] [-7.00275379e+00 4.87457055e+00 7.36092893e-01] [-1.38905840e+00 1.96330067e+00 -1.18954785e+01] [ 1.38905840e+00 -1.96330067e+00 1.18954785e+01] [ 5.61079366e+00 7.29906235e+00 -1.81963302e+00] [-5.61079366e+00 -7.29906235e+00 1.81963302e+00] [ 4.97839083e+00 7.90649662e+00 -2.05228704e+00] [-4.97839083e+00 -7.90649662e+00 2.05228704e+00] [-3.20672080e+00 -1.50048974e+01 -3.69193536e+00] [ 3.20672080e+00 1.50048974e+01 3.69193536e+00] [ 7.03612554e+00 2.16649618e+00 5.37552945e+00] [-7.03612554e+00 -2.16649618e+00 -5.37552945e+00] [-5.55590131e+00 -1.91132487e+00 -1.31829023e+01] [ 5.55590131e+00 1.91132487e+00 1.31829023e+01]] stress = [ 2.5841214 -0.48610942 0.38120778 0.49553709 -0.06803387 0.25803696] energy per atom = -27.707777762769815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Skipping parameter set 0 because of error while adding or validating property: ERROR: unexpected error from aflow command aflow --np=1 --proto=A17B9_aP52_2_17i_ac8i --params=5.2209,1.1601256,2.6726426,82.1801,96.4198,113.7761,0.49541765,0.99872384,0.49811803,0.50128441,0.50030506,0.99987867,0.8518757,0.081014604,0.22797366,0.85962383,0.085197949,0.23166713,0.85915256,0.086314994,0.23087974,0.49904489,0.49956179,0.00021524958,0.500954,0.5004375,0.9997851,0.49828333,0.49918614,0.00038690069,0.86862923,0.068006045,0.23243484,0.50380176,0.0012950793,0.50237504,0.8653948,0.068227531,0.23391943,0.49209466,0.49204546,0.4892386,0.50095485,0.5004371,0.99978534,0.85416649,0.078607834,0.22821874,0.86844235,0.068152222,0.23238167,0.86884126,0.064886756,0.23441675,0.49632271,0.49262024,0.99931722,0.23592281,0.39979272,0.14719149,0.19251462,0.87660665,0.21681395,0.66863706,0.84728649,0.09441442,0.11977377,0.17972967,0.087435692,0.91874031,0.72393799,0.32544018,0.21503689,0.46196858,0.28973128,0.10516114,0.63184619,0.45489172,0.7524039,0.39868882,0.14657689 , error code = 14 stderr: EEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): ERROR 14 in anrl::containsDuplicateWyckoffCoordinate():: Input Error (illegal parameter) - [dir=/work2/08773/bwaters/stampede2/bwaters/job-facbda00-9ca8-4c62-862a-387a4a431df2-007-5ae77892-dcb9-4e06-9325-616fb66db63d/TE_130215975087_000-and-MO_612732924171_001-1680546349/staged_job_files/repository/te/EquilibriumCrystalStructure_A17B9_aP52_2_17i_ac8i_OTi__TE_130215975087_000/] - [user=bwaters] - [host=c408-022.stampede2.tacc.utexas.edu] - [PID=238827] - [date=Mon Apr 3 16:06:28 2023] - [aflow_anrl.cpp] EEEEE ERROR anrl::containsDuplicateWyckoffCoordinate(): Contains duplicate Wyckoff letters with the same degrees of freedom: 0.5009540000000000104,0.50043749999999997957,0.99978509999999998215 - [dir=/work2/08773/bwaters/stampede2/bwaters/job-facbda00-9ca8-4c62-862a-387a4a431df2-007-5ae77892-dcb9-4e06-9325-616fb66db63d/TE_130215975087_000-and-MO_612732924171_001-1680546349/staged_job_files/repository/te/EquilibriumCrystalStructure_A17B9_aP52_2_17i_ac8i_OTi__TE_130215975087_000/] - [user=bwaters] - [host=c408-022.stampede2.tacc.utexas.edu] - [PID=238827] - [date=Mon Apr 3 16:06:28 2023] - [aflow_anrl.cpp] EEEEE ----------------------------------------------------------------------------------------------------------------------------  No parameter sets in this group successfully added a property instance. Skipping this group.