element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oP24_61_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.2641', '1.7780817', '1.0531145', '0.18018898', '0.011807378', '0.14963044', '0.53489262', '0.23087599', '0.11289796', '0.86470933', '0.12913298', '0.10377478'] Parameter values for parameter set 1: ['4.8825', '1.9598566', '1.0316436', '0.13401724', '0.78894143', '0.37468927', '0.49687022', '0.97602177', '0.73751235', '0.25680283', '0.88464842', '0.040936245'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.18018898 0.01180738 0.14963044] [0.53489262 0.23087599 0.11289796] [0.86470933 0.12913298 0.10377478]] spacegroup = 61 cell = [[5.2641, 0, 0], [0, 9.36, 0], [0, 0, 5.5437]] ========================================= Step Time Energy fmax BFGS: 0 17:02:37 -80.555264 2.618984 BFGS: 1 17:02:37 -81.890759 2.385133 BFGS: 2 17:02:37 -83.379123 2.046172 BFGS: 3 17:02:37 -84.548438 1.780223 BFGS: 4 17:02:38 -85.443188 1.576334 BFGS: 5 17:02:38 -86.140890 1.324731 BFGS: 6 17:02:38 -86.676114 1.111098 BFGS: 7 17:02:38 -87.082395 0.859421 BFGS: 8 17:02:38 -87.378147 0.701724 BFGS: 9 17:02:38 -87.606820 0.756566 BFGS: 10 17:02:39 -87.799853 0.808894 BFGS: 11 17:02:39 -87.970479 0.829753 BFGS: 12 17:02:39 -88.124365 0.822464 BFGS: 13 17:02:39 -88.265036 0.807418 BFGS: 14 17:02:40 -88.451628 0.817584 BFGS: 15 17:02:40 -88.706890 0.833370 BFGS: 16 17:02:40 -89.003287 0.894528 BFGS: 17 17:02:40 -89.314456 0.933620 BFGS: 18 17:02:40 -89.612954 0.991976 BFGS: 19 17:02:40 -89.871816 0.975584 BFGS: 20 17:02:40 -90.071075 0.946194 BFGS: 21 17:02:40 -90.216434 0.943382 BFGS: 22 17:02:40 -90.325560 0.977900 BFGS: 23 17:02:40 -90.486642 1.005641 BFGS: 24 17:02:40 -90.621948 1.100081 BFGS: 25 17:02:41 -90.738508 1.287450 BFGS: 26 17:02:41 -90.878274 1.430358 BFGS: 27 17:02:41 -91.025950 1.570524 BFGS: 28 17:02:41 -91.181611 1.705508 BFGS: 29 17:02:41 -91.343204 1.828138 BFGS: 30 17:02:41 -91.511771 1.930285 BFGS: 31 17:02:41 -91.695260 1.985675 BFGS: 32 17:02:41 -91.901677 1.960922 BFGS: 33 17:02:41 -92.168890 1.826809 BFGS: 34 17:02:41 -92.490910 1.975322 BFGS: 35 17:02:41 -92.848018 2.102956 BFGS: 36 17:02:42 -93.210310 2.140016 BFGS: 37 17:02:42 -93.716551 2.091484 BFGS: 38 17:02:42 -94.345694 2.032870 BFGS: 39 17:02:42 -95.000891 1.940403 BFGS: 40 17:02:42 -95.617664 2.113464 BFGS: 41 17:02:42 -96.115362 2.366620 BFGS: 42 17:02:42 -96.551706 2.611020 BFGS: 43 17:02:42 -96.968209 2.726522 BFGS: 44 17:02:42 -97.298353 2.815547 BFGS: 45 17:02:43 -97.569645 2.824438 BFGS: 46 17:02:43 -97.740775 2.773674 BFGS: 47 17:02:43 -97.919845 2.777798 BFGS: 48 17:02:43 -98.110495 2.781803 BFGS: 49 17:02:44 -98.297200 2.783531 BFGS: 50 17:02:44 -98.489562 2.748023 BFGS: 51 17:02:44 -98.690722 2.718424 BFGS: 52 17:02:44 -98.894970 2.698385 BFGS: 53 17:02:44 -99.102760 2.683132 BFGS: 54 17:02:44 -99.312223 2.671263 BFGS: 55 17:02:45 -99.522728 2.661441 BFGS: 56 17:02:45 -99.734248 2.651238 BFGS: 57 17:02:45 -99.947119 2.633932 BFGS: 58 17:02:46 -100.164696 2.614729 BFGS: 59 17:02:46 -100.383425 2.593665 BFGS: 60 17:02:46 -100.604897 2.569933 BFGS: 61 17:02:46 -100.826343 2.547330 BFGS: 62 17:02:46 -101.050511 2.521465 BFGS: 63 17:02:46 -101.264665 2.462641 BFGS: 64 17:02:47 -101.475763 2.407061 BFGS: 65 17:02:47 -101.674747 2.395029 BFGS: 66 17:02:47 -101.879874 2.427592 BFGS: 67 17:02:48 -102.062690 2.450433 BFGS: 68 17:02:48 -102.243704 2.468644 BFGS: 69 17:02:48 -102.409538 2.475408 BFGS: 70 17:02:48 -102.573666 2.480078 BFGS: 71 17:02:49 -102.720664 2.470868 BFGS: 72 17:02:49 -102.873378 2.464934 BFGS: 73 17:02:49 -103.003692 2.441444 BFGS: 74 17:02:49 -103.138152 2.419431 BFGS: 75 17:02:50 -103.260506 2.389486 BFGS: 76 17:02:50 -103.376121 2.350166 BFGS: 77 17:02:50 -103.490398 2.310179 BFGS: 78 17:02:50 -103.595463 2.259651 BFGS: 79 17:02:51 -103.701621 2.207258 BFGS: 80 17:02:51 -103.799546 2.143269 BFGS: 81 17:02:51 -103.899455 2.079521 BFGS: 82 17:02:51 -103.993803 2.005040 BFGS: 83 17:02:51 -104.085596 1.926385 BFGS: 84 17:02:52 -104.178898 1.844310 BFGS: 85 17:02:52 -104.268004 1.753560 BFGS: 86 17:02:52 -104.358762 1.665853 BFGS: 87 17:02:52 -104.450576 2.240226 BFGS: 88 17:02:52 -104.528621 13.685909 BFGS: 89 17:02:52 -104.617595 14.029242 BFGS: 90 17:02:52 -104.702763 3.865938 BFGS: 91 17:02:53 -104.786195 19.031643 BFGS: 92 17:02:53 -104.875162 8.785765 BFGS: 93 17:02:53 -104.919325 98.035370 BFGS: 94 17:02:53 -105.011167 52.673290 BFGS: 95 17:02:53 -105.101159 47.377864 BFGS: 96 17:02:53 -104.856664 1903.049491 BFGS: 97 17:02:53 -104.551065 1721.323016 BFGS: 98 17:02:54 -105.368913 822.866828 BFGS: 99 17:02:54 -105.593558 154.458542 BFGS: 100 17:02:54 -105.721119 129.839878 BFGS: 101 17:02:54 -105.843351 114.527422 BFGS: 102 17:02:54 -105.963112 102.727940 BFGS: 103 17:02:54 -106.092266 90.591952 BFGS: 104 17:02:54 -106.231544 78.212413 BFGS: 105 17:02:54 -106.359927 67.300095 BFGS: 106 17:02:54 -106.483508 57.321815 BFGS: 107 17:02:54 -106.606027 48.149351 BFGS: 108 17:02:54 -106.727692 39.966509 BFGS: 109 17:02:54 -106.852744 33.923657 BFGS: 110 17:02:54 -106.975177 29.260629 BFGS: 111 17:02:55 -107.095003 26.087241 BFGS: 112 17:02:55 -107.211078 24.296130 BFGS: 113 17:02:55 -107.318614 23.551038 BFGS: 114 17:02:55 -107.419928 24.420537 BFGS: 115 17:02:55 -107.510730 25.740624 BFGS: 116 17:02:55 -107.591290 27.393917 BFGS: 117 17:02:55 -107.662457 29.163441 BFGS: 118 17:02:56 -107.724357 30.879244 BFGS: 119 17:02:56 -107.783468 34.602540 BFGS: 120 17:02:56 -107.833706 36.133206 BFGS: 121 17:02:56 -107.882667 37.511170 BFGS: 122 17:02:56 -107.927649 36.330026 BFGS: 123 17:02:56 -107.965905 34.316170 BFGS: 124 17:02:57 -108.005603 29.681762 BFGS: 125 17:02:57 -108.041115 23.913329 BFGS: 126 17:02:57 -108.074650 14.510325 BFGS: 127 17:02:57 -108.091223 9.276480 BFGS: 128 17:02:57 -108.098583 7.267677 BFGS: 129 17:02:57 -108.105115 4.766552 BFGS: 130 17:02:57 -108.110969 1.977405 BFGS: 131 17:02:57 -108.120122 3.132708 BFGS: 132 17:02:57 -108.129577 8.534129 BFGS: 133 17:02:57 -108.136894 13.727833 BFGS: 134 17:02:57 -108.141774 17.675380 BFGS: 135 17:02:57 -108.145503 19.536407 BFGS: 136 17:02:57 -108.147987 18.556832 BFGS: 137 17:02:58 -108.149371 15.428764 BFGS: 138 17:02:58 -108.150506 10.875237 BFGS: 139 17:02:58 -108.152044 3.373658 BFGS: 140 17:02:58 -108.153874 6.982387 BFGS: 141 17:02:58 -108.155136 13.823475 BFGS: 142 17:02:58 -108.155559 14.255294 BFGS: 143 17:02:58 -108.155695 12.110858 BFGS: 144 17:02:58 -108.155766 9.495642 BFGS: 145 17:02:58 -108.155830 6.244111 BFGS: 146 17:02:59 -108.155933 1.014050 BFGS: 147 17:02:59 -108.155999 2.208102 BFGS: 148 17:02:59 -108.156051 2.320498 BFGS: 149 17:03:00 -108.156075 2.187671 BFGS: 150 17:03:00 -108.156096 3.345601 BFGS: 151 17:03:00 -108.156108 2.255310 BFGS: 152 17:03:00 -108.156151 1.749931 BFGS: 153 17:03:00 -108.156199 2.865407 BFGS: 154 17:03:00 -108.156284 4.901039 BFGS: 155 17:03:01 -108.156428 7.974639 BFGS: 156 17:03:01 -108.156658 11.710168 BFGS: 157 17:03:01 -108.157053 15.613193 BFGS: 158 17:03:01 -108.157832 19.121505 BFGS: 159 17:03:01 -108.159507 18.960645 BFGS: 160 17:03:01 -108.154085 516.478736 BFGS: 161 17:03:02 -108.160544 55.896967 BFGS: 162 17:03:02 -108.160599 16.379401 BFGS: 163 17:03:02 -108.161726 17.099086 BFGS: 164 17:03:02 -108.159450 191.398745 BFGS: 165 17:03:02 -108.162830 38.940526 BFGS: 166 17:03:03 -108.163325 12.475315 BFGS: 167 17:03:03 -108.164442 36.658585 BFGS: 168 17:03:03 -108.163466 152.590995 BFGS: 169 17:03:03 -108.142965 10.886673 BFGS: 170 17:03:03 -108.161948 28.831246 BFGS: 171 17:03:03 -108.163576 113.709658 BFGS: 172 17:03:03 -108.165045 35.030434 BFGS: 173 17:03:03 -108.165433 35.740066 BFGS: 174 17:03:04 -108.166004 36.088459 BFGS: 175 17:03:04 -108.166170 34.970557 BFGS: 176 17:03:04 -108.167226 20.813284 BFGS: 177 17:03:04 -108.167640 8.150104 BFGS: 178 17:03:04 -108.168020 3.090616 BFGS: 179 17:03:04 -108.168135 4.083074 BFGS: 180 17:03:05 -108.168149 3.331338 BFGS: 181 17:03:05 -108.168209 3.625323 BFGS: 182 17:03:05 -108.168218 2.892462 BFGS: 183 17:03:05 -108.168219 1.534061 BFGS: 184 17:03:06 -108.168220 1.569618 BFGS: 185 17:03:06 -108.168220 1.867333 BFGS: 186 17:03:06 -108.168220 2.059652 BFGS: 187 17:03:06 -108.168220 2.539565 BFGS: 188 17:03:06 -108.168220 2.522247 BFGS: 189 17:03:07 -108.168220 2.453013 BFGS: 190 17:03:07 -108.168220 2.402516 BFGS: 191 17:03:07 -108.168220 2.296399 BFGS: 192 17:03:07 -108.168220 2.143861 BFGS: 193 17:03:07 -108.168221 1.891638 BFGS: 194 17:03:08 -108.168223 1.506187 BFGS: 195 17:03:08 -108.168229 0.978496 BFGS: 196 17:03:08 -108.168243 1.033182 BFGS: 197 17:03:08 -108.168280 2.831009 BFGS: 198 17:03:08 -108.168375 6.855261 BFGS: 199 17:03:09 -108.168610 18.172739 BFGS: 200 17:03:09 -108.165618 5856.800420 BFGS: 201 17:03:09 -108.168368 21.391654 BFGS: 202 17:03:09 -108.164218 253.207974 BFGS: 203 17:03:09 -108.168369 41.648000 BFGS: 204 17:03:09 -108.167787 34.619915 BFGS: 205 17:03:09 -108.169179 21.159269 BFGS: 206 17:03:09 -108.169275 11.405187 BFGS: 207 17:03:09 -108.169384 43.736692 BFGS: 208 17:03:09 -108.169405 14.832543 BFGS: 209 17:03:09 -108.169411 20.994356 BFGS: 210 17:03:09 -108.169417 27.798565 BFGS: 211 17:03:09 -108.169429 36.050971 BFGS: 212 17:03:09 -108.169466 54.070012 BFGS: 213 17:03:09 -108.169547 83.555536 Minimization stalled after 214 steps. Maximum force component: 68.62755515176407 eV/Angstrom Maximum stress component: 0.00038755352639534567 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[9.99999958e-01 6.10607414e-08 9.99999878e-01] [5.00000042e-01 9.99999939e-01 4.99999878e-01] [4.21376218e-08 5.00000061e-01 5.00000122e-01] [4.99999958e-01 4.99999939e-01 1.21834294e-07] [4.21376218e-08 9.99999939e-01 1.21834294e-07] [4.99999958e-01 6.10607414e-08 5.00000122e-01] [9.99999958e-01 4.99999939e-01 4.99999878e-01] [5.00000042e-01 5.00000061e-01 9.99999878e-01] [6.15413573e-01 2.50259393e-01 2.49982490e-01] [8.84586427e-01 7.49740607e-01 7.49982490e-01] [3.84586427e-01 7.50259393e-01 2.50017510e-01] [1.15413573e-01 2.49740607e-01 7.50017510e-01] [3.84586427e-01 7.49740607e-01 7.50017510e-01] [1.15413573e-01 2.50259393e-01 2.50017510e-01] [6.15413573e-01 2.49740607e-01 7.49982490e-01] [8.84586427e-01 7.50259393e-01 2.49982490e-01] [8.81294545e-01 1.47381979e-01 5.01250660e-04] [6.18705455e-01 8.52618021e-01 5.00501251e-01] [1.18705455e-01 6.47381979e-01 4.99498749e-01] [3.81294545e-01 3.52618021e-01 9.99498749e-01] [1.18705455e-01 8.52618021e-01 9.99498749e-01] [3.81294545e-01 1.47381979e-01 4.99498749e-01] [8.81294545e-01 3.52618021e-01 5.00501251e-01] [6.18705455e-01 6.47381979e-01 5.01250660e-04]] cellpar = Cell([[4.900427519734104, 2.101396963897396e-35, 0.0], [-2.793239789602813e-34, 9.55121985681657, 0.0], [0.0, 0.0, 5.606781474756459]]) forces = [[ 2.30383046e+01 6.86275552e+01 3.97391076e+01] [-2.30383046e+01 -6.86275552e+01 3.97391076e+01] [-2.30383046e+01 6.86275552e+01 -3.97391076e+01] [ 2.30383046e+01 -6.86275552e+01 -3.97391076e+01] [-2.30383046e+01 -6.86275552e+01 -3.97391076e+01] [ 2.30383046e+01 6.86275552e+01 -3.97391076e+01] [ 2.30383046e+01 -6.86275552e+01 3.97391076e+01] [-2.30383046e+01 6.86275552e+01 3.97391076e+01] [-1.75535325e-03 -1.39178897e-03 -1.94242697e-03] [ 1.75535325e-03 1.39178897e-03 -1.94242697e-03] [ 1.75535325e-03 -1.39178897e-03 1.94242697e-03] [-1.75535325e-03 1.39178897e-03 1.94242697e-03] [ 1.75535325e-03 1.39178897e-03 1.94242697e-03] [-1.75535325e-03 -1.39178897e-03 1.94242697e-03] [-1.75535325e-03 1.39178897e-03 -1.94242697e-03] [ 1.75535325e-03 -1.39178897e-03 -1.94242697e-03] [ 2.26482432e-03 -1.50579469e-03 -7.57499331e-03] [-2.26482432e-03 1.50579469e-03 -7.57499331e-03] [-2.26482432e-03 -1.50579469e-03 7.57499331e-03] [ 2.26482432e-03 1.50579469e-03 7.57499331e-03] [-2.26482432e-03 1.50579469e-03 7.57499331e-03] [ 2.26482432e-03 -1.50579469e-03 7.57499331e-03] [ 2.26482432e-03 1.50579469e-03 -7.57499331e-03] [-2.26482432e-03 -1.50579469e-03 -7.57499331e-03]] stress = [-1.41882832e-05 -3.87553526e-04 1.36720834e-04 0.00000000e+00 0.00000000e+00 -8.62933999e-30] energy per atom = -4.507064438645739 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Ti'] representative atom coordinates = [[0.13401724 0.78894143 0.37468927] [0.49687022 0.97602177 0.73751235] [0.25680283 0.88464842 0.04093625]] spacegroup = 61 cell = [[4.8825, 0, 0], [0, 9.569, 0], [0, 0, 5.037]] ========================================= Step Time Energy fmax BFGS: 0 17:03:13 -74.381803 2.933124 BFGS: 1 17:03:13 -76.025112 2.345568 BFGS: 2 17:03:13 -77.660416 2.311318 BFGS: 3 17:03:13 -78.862725 2.384609 BFGS: 4 17:03:13 -79.773624 2.505120 BFGS: 5 17:03:13 -80.542021 2.625343 BFGS: 6 17:03:14 -81.230535 2.699458 BFGS: 7 17:03:14 -81.871999 2.721848 BFGS: 8 17:03:14 -82.473275 2.701437 BFGS: 9 17:03:14 -83.042077 2.655977 BFGS: 10 17:03:14 -83.577773 2.578064 BFGS: 11 17:03:14 -84.077115 2.474987 BFGS: 12 17:03:14 -84.543332 2.346241 BFGS: 13 17:03:15 -84.980590 2.190519 BFGS: 14 17:03:15 -85.394856 2.006502 BFGS: 15 17:03:15 -85.791834 1.759113 BFGS: 16 17:03:15 -86.176139 1.472313 BFGS: 17 17:03:15 -86.560888 1.209631 BFGS: 18 17:03:15 -86.956928 1.166702 BFGS: 19 17:03:15 -87.345810 1.194915 BFGS: 20 17:03:16 -87.722639 1.206385 BFGS: 21 17:03:16 -88.087828 1.195959 BFGS: 22 17:03:16 -88.437827 1.162416 BFGS: 23 17:03:16 -88.770670 1.117849 BFGS: 24 17:03:16 -89.110557 1.126428 BFGS: 25 17:03:16 -89.469266 1.282157 BFGS: 26 17:03:17 -89.830387 1.513627 BFGS: 27 17:03:17 -90.183885 1.771517 BFGS: 28 17:03:17 -90.526978 1.897474 BFGS: 29 17:03:17 -90.919173 1.791131 BFGS: 30 17:03:17 -91.442766 1.624916 BFGS: 31 17:03:17 -92.095208 1.735286 BFGS: 32 17:03:18 -92.826044 1.852114 BFGS: 33 17:03:18 -93.562282 1.954691 BFGS: 34 17:03:18 -94.354676 2.031580 BFGS: 35 17:03:18 -95.235997 2.019230 BFGS: 36 17:03:18 -96.131798 1.988446 BFGS: 37 17:03:18 -97.051283 1.963018 BFGS: 38 17:03:18 -97.994286 1.928000 BFGS: 39 17:03:19 -98.979249 1.854436 BFGS: 40 17:03:19 -99.955576 1.859171 BFGS: 41 17:03:19 -100.878408 2.013957 BFGS: 42 17:03:19 -101.732995 2.126733 BFGS: 43 17:03:19 -102.506903 2.191875 BFGS: 44 17:03:19 -103.208785 2.223408 BFGS: 45 17:03:20 -103.854555 2.225615 BFGS: 46 17:03:20 -104.444224 2.239196 BFGS: 47 17:03:20 -104.975712 2.238914 BFGS: 48 17:03:20 -105.463839 2.231784 BFGS: 49 17:03:20 -105.913408 2.216953 BFGS: 50 17:03:20 -106.324356 2.189846 BFGS: 51 17:03:21 -106.695852 2.151766 BFGS: 52 17:03:21 -107.030581 2.102715 BFGS: 53 17:03:21 -107.335325 2.043101 BFGS: 54 17:03:21 -107.617761 1.956824 BFGS: 55 17:03:21 -107.881324 1.840719 BFGS: 56 17:03:21 -108.133468 1.723360 BFGS: 57 17:03:21 -108.380639 1.689864 BFGS: 58 17:03:22 -108.630371 1.771725 BFGS: 59 17:03:22 -108.885618 1.876978 BFGS: 60 17:03:22 -109.147730 2.005589 BFGS: 61 17:03:22 -109.414646 2.120851 BFGS: 62 17:03:22 -109.687536 2.243668 BFGS: 63 17:03:22 -109.964257 2.367635 BFGS: 64 17:03:23 -110.241216 2.511232 BFGS: 65 17:03:23 -110.509599 2.640483 BFGS: 66 17:03:23 -110.768002 2.750684 BFGS: 67 17:03:23 -111.048955 2.866744 BFGS: 68 17:03:23 -111.366592 3.004923 BFGS: 69 17:03:23 -111.820126 3.167360 BFGS: 70 17:03:24 -112.180274 3.314717 BFGS: 71 17:03:24 -112.531736 3.450519 BFGS: 72 17:03:24 -112.922784 3.613703 BFGS: 73 17:03:24 -113.306589 3.751413 BFGS: 74 17:03:25 -113.814014 3.866669 BFGS: 75 17:03:25 -114.236792 3.943249 BFGS: 76 17:03:25 -114.495322 3.974454 BFGS: 77 17:03:25 -114.885885 3.983763 BFGS: 78 17:03:26 -115.102247 3.946332 BFGS: 79 17:03:26 -115.380319 3.919328 BFGS: 80 17:03:26 -115.581762 3.920290 BFGS: 81 17:03:27 -115.798592 3.977464 BFGS: 82 17:03:27 -116.018900 4.034073 BFGS: 83 17:03:27 -116.247166 4.086546 BFGS: 84 17:03:27 -116.466031 4.128048 BFGS: 85 17:03:28 -116.874797 4.189514 BFGS: 86 17:03:28 -117.602653 4.308899 BFGS: 87 17:03:28 -118.373149 4.440306 BFGS: 88 17:03:28 -119.071165 4.594952 BFGS: 89 17:03:29 -119.947393 4.768489 BFGS: 90 17:03:29 -120.789185 4.941110 BFGS: 91 17:03:29 -121.532148 5.087556 BFGS: 92 17:03:29 -122.239719 5.205174 BFGS: 93 17:03:29 -122.950278 5.307398 BFGS: 94 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-194.908052 14.633770 BFGS: 8749 17:06:21 -192.765801 7.362364 BFGS: 8750 17:06:21 -194.372685 11.050123 BFGS: 8751 17:06:21 -193.445408 6.302493 BFGS: 8752 17:06:21 -194.908120 14.638202 BFGS: 8753 17:06:21 -192.765517 7.363755 BFGS: 8754 17:06:21 -194.372468 11.053008 BFGS: 8755 17:06:21 -193.445503 6.303804 BFGS: 8756 17:06:21 -194.908188 14.642631 BFGS: 8757 17:06:21 -192.765233 7.365147 BFGS: 8758 17:06:21 -194.372252 11.055891 BFGS: 8759 17:06:21 -193.445597 6.305116 BFGS: 8760 17:06:21 -194.908255 14.647058 BFGS: 8761 17:06:21 -192.764949 7.366538 BFGS: 8762 17:06:21 -194.372035 11.058772 BFGS: 8763 17:06:21 -193.445692 6.306428 BFGS: 8764 17:06:21 -194.908323 14.651482 BFGS: 8765 17:06:21 -192.764666 7.367929 BFGS: 8766 17:06:21 -194.371818 11.061651 BFGS: 8767 17:06:21 -193.445786 6.307741 BFGS: 8768 17:06:21 -194.908391 14.655903 BFGS: 8769 17:06:21 -192.764382 7.369319 BFGS: 8770 17:06:21 -194.371601 11.064527 BFGS: 8771 17:06:21 -193.445880 6.309055 BFGS: 8772 17:06:21 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-194.925319 15.788754 BFGS: 9877 17:06:42 -192.688836 7.737505 BFGS: 9878 17:06:42 -194.310957 11.777678 BFGS: 9879 17:06:42 -193.464190 6.694997 BFGS: 9880 17:06:42 -194.925373 15.792532 BFGS: 9881 17:06:42 -192.688577 7.738760 BFGS: 9882 17:06:42 -194.310738 11.779956 BFGS: 9883 17:06:42 -193.464228 6.696455 BFGS: 9884 17:06:43 -194.925428 15.796309 BFGS: 9885 17:06:43 -192.688318 7.740015 BFGS: 9886 17:06:43 -194.310519 11.782232 BFGS: 9887 17:06:43 -193.464267 6.697913 BFGS: 9888 17:06:43 -194.925482 15.800083 BFGS: 9889 17:06:43 -192.688060 7.741269 BFGS: 9890 17:06:43 -194.310301 11.784505 BFGS: 9891 17:06:43 -193.464305 6.699372 BFGS: 9892 17:06:43 -194.925536 15.803855 BFGS: 9893 17:06:43 -192.687801 7.742523 BFGS: 9894 17:06:43 -194.310082 11.786777 BFGS: 9895 17:06:43 -193.464344 6.700831 BFGS: 9896 17:06:43 -194.925590 15.807625 BFGS: 9897 17:06:43 -192.687543 7.743776 BFGS: 9898 17:06:43 -194.309863 11.789047 BFGS: 9899 17:06:43 -193.464382 6.702290 BFGS: 9900 17:06:43 -194.925644 15.811393 BFGS: 9901 17:06:43 -192.687285 7.745029 BFGS: 9902 17:06:43 -194.309644 11.791314 BFGS: 9903 17:06:43 -193.464420 6.703749 BFGS: 9904 17:06:43 -194.925698 15.815159 BFGS: 9905 17:06:43 -192.687027 7.746280 BFGS: 9906 17:06:43 -194.309426 11.793580 BFGS: 9907 17:06:43 -193.464458 6.705209 BFGS: 9908 17:06:43 -194.925752 15.818923 BFGS: 9909 17:06:43 -192.686769 7.747532 BFGS: 9910 17:06:43 -194.309207 11.795843 BFGS: 9911 17:06:43 -193.464495 6.706669 BFGS: 9912 17:06:43 -194.925806 15.822684 BFGS: 9913 17:06:43 -192.686511 7.748782 BFGS: 9914 17:06:43 -194.308988 11.798105 BFGS: 9915 17:06:43 -193.464532 6.708130 BFGS: 9916 17:06:43 -194.925859 15.826444 BFGS: 9917 17:06:43 -192.686254 7.750032 BFGS: 9918 17:06:43 -194.308769 11.800364 BFGS: 9919 17:06:43 -193.464570 6.709591 BFGS: 9920 17:06:43 -194.925913 15.830201 BFGS: 9921 17:06:43 -192.685996 7.751282 BFGS: 9922 17:06:43 -194.308551 11.802621 BFGS: 9923 17:06:43 -193.464607 6.711052 BFGS: 9924 17:06:43 -194.925967 15.833956 BFGS: 9925 17:06:43 -192.685739 7.752531 BFGS: 9926 17:06:43 -194.308332 11.804876 BFGS: 9927 17:06:43 -193.464643 6.712514 BFGS: 9928 17:06:43 -194.926021 15.837709 BFGS: 9929 17:06:43 -192.685481 7.753779 BFGS: 9930 17:06:43 -194.308113 11.807129 BFGS: 9931 17:06:43 -193.464680 6.713976 BFGS: 9932 17:06:43 -194.926074 15.841459 BFGS: 9933 17:06:43 -192.685224 7.755026 BFGS: 9934 17:06:43 -194.307895 11.809381 BFGS: 9935 17:06:43 -193.464716 6.715438 BFGS: 9936 17:06:43 -194.926128 15.845208 BFGS: 9937 17:06:43 -192.684967 7.756273 BFGS: 9938 17:06:43 -194.307676 11.811630 BFGS: 9939 17:06:43 -193.464753 6.716900 BFGS: 9940 17:06:43 -194.926181 15.848955 BFGS: 9941 17:06:43 -192.684710 7.757520 BFGS: 9942 17:06:43 -194.307457 11.813876 BFGS: 9943 17:06:43 -193.464789 6.718363 BFGS: 9944 17:06:43 -194.926235 15.852699 BFGS: 9945 17:06:43 -192.684453 7.758765 BFGS: 9946 17:06:43 -194.307239 11.816121 BFGS: 9947 17:06:43 -193.464825 6.719827 BFGS: 9948 17:06:43 -194.926288 15.856441 BFGS: 9949 17:06:43 -192.684197 7.760011 BFGS: 9950 17:06:43 -194.307020 11.818364 BFGS: 9951 17:06:43 -193.464860 6.721290 BFGS: 9952 17:06:43 -194.926341 15.860181 BFGS: 9953 17:06:43 -192.683940 7.761255 BFGS: 9954 17:06:43 -194.306802 11.820605 BFGS: 9955 17:06:43 -193.464896 6.722754 BFGS: 9956 17:06:43 -194.926395 15.863919 BFGS: 9957 17:06:43 -192.683684 7.762499 BFGS: 9958 17:06:43 -194.306583 11.822844 BFGS: 9959 17:06:43 -193.464931 6.724218 BFGS: 9960 17:06:43 -194.926448 15.867655 BFGS: 9961 17:06:43 -192.683427 7.763742 BFGS: 9962 17:06:43 -194.306365 11.825080 BFGS: 9963 17:06:43 -193.464966 6.725683 BFGS: 9964 17:06:43 -194.926501 15.871388 BFGS: 9965 17:06:43 -192.683171 7.764985 BFGS: 9966 17:06:43 -194.306146 11.827315 BFGS: 9967 17:06:43 -193.465001 6.727148 BFGS: 9968 17:06:43 -194.926554 15.875120 BFGS: 9969 17:06:43 -192.682915 7.766227 BFGS: 9970 17:06:43 -194.305927 11.829548 BFGS: 9971 17:06:43 -193.465036 6.728613 BFGS: 9972 17:06:43 -194.926608 15.878849 BFGS: 9973 17:06:43 -192.682659 7.767469 BFGS: 9974 17:06:44 -194.305709 11.831778 BFGS: 9975 17:06:44 -193.465070 6.730078 BFGS: 9976 17:06:44 -194.926661 15.882577 BFGS: 9977 17:06:44 -192.682403 7.768710 BFGS: 9978 17:06:44 -194.305491 11.834006 BFGS: 9979 17:06:44 -193.465105 6.731544 BFGS: 9980 17:06:44 -194.926714 15.886302 BFGS: 9981 17:06:44 -192.682148 7.769950 BFGS: 9982 17:06:44 -194.305272 11.836233 BFGS: 9983 17:06:44 -193.465139 6.733011 BFGS: 9984 17:06:44 -194.926767 15.890025 BFGS: 9985 17:06:44 -192.681892 7.771189 BFGS: 9986 17:06:44 -194.305054 11.838457 BFGS: 9987 17:06:44 -193.465173 6.734477 BFGS: 9988 17:06:44 -194.926819 15.893745 BFGS: 9989 17:06:44 -192.681637 7.772428 BFGS: 9990 17:06:44 -194.304835 11.840680 BFGS: 9991 17:06:44 -193.465207 6.735944 BFGS: 9992 17:06:44 -194.926872 15.897464 BFGS: 9993 17:06:44 -192.681381 7.773667 BFGS: 9994 17:06:44 -194.304617 11.842900 BFGS: 9995 17:06:44 -193.465241 6.737411 BFGS: 9996 17:06:44 -194.926925 15.901181 BFGS: 9997 17:06:44 -192.681126 7.774905 BFGS: 9998 17:06:44 -194.304398 11.845118 BFGS: 9999 17:06:44 -193.465274 6.738879 BFGS: 10000 17:06:44 -194.926978 15.904895 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 12.591611652531363 eV/Angstrom Maximum stress component: 0.3465322528838732 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.74055317 0.87467311 0.25081035] [0.75944683 0.12532689 0.75081035] [0.25944683 0.37467311 0.24918965] [0.24055317 0.62532689 0.74918965] [0.25944683 0.12532689 0.74918965] [0.24055317 0.87467311 0.24918965] [0.74055317 0.62532689 0.75081035] [0.75944683 0.37467311 0.25081035] [0.76008054 0.12507153 0.75027372] [0.73991946 0.87492847 0.25027372] [0.23991946 0.62507153 0.74972628] [0.26008054 0.37492847 0.24972628] [0.23991946 0.87492847 0.24972628] [0.26008054 0.12507153 0.74972628] [0.76008054 0.37492847 0.25027372] [0.73991946 0.62507153 0.75027372] [0.99488493 0.87556965 0.25148976] [0.50511507 0.12443035 0.75148976] [0.00511507 0.37556965 0.24851024] [0.49488493 0.62443035 0.74851024] [0.00511507 0.12443035 0.74851024] [0.49488493 0.87556965 0.24851024] [0.99488493 0.62443035 0.75148976] [0.50511507 0.37556965 0.25148976]] cellpar = Cell([[3.667051891281534, 1.356488990029336e-35, 0.0], [-2.1882680011790218e-34, 7.439368049964924, 0.0], [0.0, 0.0, 6.305850033579217]]) forces = [[ 12.59161165 2.65752078 -10.08052367] [-12.59161165 -2.65752078 -10.08052367] [-12.59161165 2.65752078 10.08052367] [ 12.59161165 -2.65752078 10.08052367] [-12.59161165 -2.65752078 10.08052367] [ 12.59161165 2.65752078 10.08052367] [ 12.59161165 -2.65752078 -10.08052367] [-12.59161165 2.65752078 -10.08052367] [ 11.05395661 2.16396641 9.51080311] [-11.05395661 -2.16396641 9.51080311] [-11.05395661 2.16396641 -9.51080311] [ 11.05395661 -2.16396641 -9.51080311] [-11.05395661 -2.16396641 -9.51080311] [ 11.05395661 2.16396641 -9.51080311] [ 11.05395661 -2.16396641 9.51080311] [-11.05395661 2.16396641 9.51080311] [ 0.45599118 -0.45377404 -0.88353716] [ -0.45599118 0.45377404 -0.88353716] [ -0.45599118 -0.45377404 0.88353716] [ 0.45599118 0.45377404 0.88353716] [ -0.45599118 0.45377404 0.88353716] [ 0.45599118 -0.45377404 0.88353716] [ 0.45599118 0.45377404 -0.88353716] [ -0.45599118 -0.45377404 -0.88353716]] stress = [ 3.46532253e-01 1.07046999e-01 -1.87873130e-01 0.00000000e+00 0.00000000e+00 1.48053000e-29] energy per atom = -8.121957412519428 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1