element(s): ['O', 'Ti'] AFLOW prototype label: A11B6_aP34_2_11i_6i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.7094', '1.73682', '1.2747399', '89.2224', '108.59', '100.0086', '0.4241085', '0.93304981', '0.70226959', '0.19735013', '0.53107328', '0.44105015', '0.45425289', '0.56471631', '0.16327253', '0.99107266', '0.61233877', '0.085792189', '0.18046651', '0.65208459', '0.80001631', '0.67011304', '0.72062568', '0.74491502', '0.93397481', '0.75151145', '0.41889351', '0.44060724', '0.79535338', '0.35056967', '0.63042058', '0.84728778', '0.074769992', '0.1206794', '0.8963194', '0.020134531', '0.90605718', '0.97196777', '0.64043135', '0.75914151', '0.91701917', '0.85167086', '0.77394915', '0.90763428', '0.36102263', '0.30820007', '0.74354035', '0.074465868', '0.30065573', '0.74041063', '0.56697535', '0.8187919', '0.56514961', '0.80194026', '0.81191384', '0.56045675', '0.29718483'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] representative atom coordinates = [[0.4241085 0.93304981 0.70226959] [0.19735013 0.53107328 0.44105015] [0.45425289 0.56471631 0.16327253] [0.99107266 0.61233877 0.08579219] [0.18046651 0.65208459 0.80001631] [0.67011304 0.72062568 0.74491502] [0.93397481 0.75151145 0.41889351] [0.44060724 0.79535338 0.35056967] [0.63042058 0.84728778 0.07476999] [0.1206794 0.8963194 0.02013453] [0.90605718 0.97196777 0.64043135] [0.75914151 0.91701917 0.85167086] [0.77394915 0.90763428 0.36102263] [0.30820007 0.74354035 0.07446587] [0.30065573 0.74041063 0.56697535] [0.8187919 0.56514961 0.80194026] [0.81191384 0.56045675 0.29718483]] spacegroup = 2 cell = [[5.7094, 0, 0], [-1.7233958326809, 9.7652920716125, 0], [-2.3201819143012, -0.30917173979777, 6.8913317087382]] ========================================= Step Time Energy fmax BFGS: 0 15:33:14 -197.345794 3.459395 BFGS: 1 15:33:14 -199.245771 3.071392 BFGS: 2 15:33:14 -200.834473 2.704338 BFGS: 3 15:33:14 -202.156727 2.358888 BFGS: 4 15:33:14 -203.244693 2.025420 BFGS: 5 15:33:14 -204.132708 1.978229 BFGS: 6 15:33:14 -204.819854 1.921336 BFGS: 7 15:33:14 -205.318570 1.858508 BFGS: 8 15:33:14 -205.701195 1.795993 BFGS: 9 15:33:14 -206.011133 1.742398 BFGS: 10 15:33:14 -206.278593 1.695346 BFGS: 11 15:33:14 -206.515330 1.655371 BFGS: 12 15:33:14 -206.730662 1.595563 BFGS: 13 15:33:14 -206.929035 1.536750 BFGS: 14 15:33:14 -207.115460 1.473669 BFGS: 15 15:33:14 -207.292228 1.409542 BFGS: 16 15:33:14 -207.460496 1.339273 BFGS: 17 15:33:14 -207.621850 1.269708 BFGS: 18 15:33:14 -207.777418 1.204304 BFGS: 19 15:33:14 -207.926836 1.146941 BFGS: 20 15:33:14 -208.073276 1.081900 BFGS: 21 15:33:14 -208.214929 1.014208 BFGS: 22 15:33:14 -208.351869 0.945789 BFGS: 23 15:33:14 -208.483741 0.881363 BFGS: 24 15:33:14 -208.611204 0.819741 BFGS: 25 15:33:14 -208.735180 0.762849 BFGS: 26 15:33:14 -208.856827 0.787011 BFGS: 27 15:33:14 -208.978024 0.913344 BFGS: 28 15:33:14 -209.100355 1.053863 BFGS: 29 15:33:14 -209.223249 1.180905 BFGS: 30 15:33:14 -209.343487 1.196418 BFGS: 31 15:33:15 -209.459119 1.157112 BFGS: 32 15:33:15 -209.568448 1.093103 BFGS: 33 15:33:15 -209.670564 0.982605 BFGS: 34 15:33:15 -209.764849 0.832679 BFGS: 35 15:33:15 -209.852090 0.677150 BFGS: 36 15:33:15 -209.931599 0.633014 BFGS: 37 15:33:15 -210.010910 0.563620 BFGS: 38 15:33:15 -210.098320 0.519849 BFGS: 39 15:33:15 -210.199753 0.492925 BFGS: 40 15:33:15 -210.322625 0.610711 BFGS: 41 15:33:15 -210.406671 0.663754 BFGS: 42 15:33:15 -210.494018 0.744899 BFGS: 43 15:33:15 -210.656606 1.059317 BFGS: 44 15:33:15 -210.808327 1.117597 BFGS: 45 15:33:15 -210.901359 0.656653 BFGS: 46 15:33:15 -210.973242 0.494853 BFGS: 47 15:33:15 -211.022615 0.555449 BFGS: 48 15:33:15 -211.114593 0.498836 BFGS: 49 15:33:15 -211.177198 0.408100 BFGS: 50 15:33:15 -211.221948 0.441415 BFGS: 51 15:33:15 -211.272848 0.469322 BFGS: 52 15:33:15 -211.323263 0.397045 BFGS: 53 15:33:15 -211.379490 0.457852 BFGS: 54 15:33:15 -211.431933 0.469344 BFGS: 55 15:33:15 -211.476674 0.384891 BFGS: 56 15:33:15 -211.503279 0.291776 BFGS: 57 15:33:15 -211.532323 0.279603 BFGS: 58 15:33:15 -211.562003 0.427206 BFGS: 59 15:33:15 -211.590339 0.391663 BFGS: 60 15:33:15 -211.613185 0.285236 BFGS: 61 15:33:15 -211.636182 0.290180 BFGS: 62 15:33:15 -211.657444 0.295489 BFGS: 63 15:33:15 -211.681142 0.253518 BFGS: 64 15:33:15 -211.699939 0.247115 BFGS: 65 15:33:15 -211.715571 0.221588 BFGS: 66 15:33:15 -211.726410 0.155550 BFGS: 67 15:33:15 -211.732640 0.146954 BFGS: 68 15:33:15 -211.740743 0.142684 BFGS: 69 15:33:15 -211.746793 0.119618 BFGS: 70 15:33:16 -211.749949 0.141658 BFGS: 71 15:33:16 -211.753664 0.136646 BFGS: 72 15:33:16 -211.756498 0.092364 BFGS: 73 15:33:16 -211.758429 0.059772 BFGS: 74 15:33:16 -211.759463 0.056483 BFGS: 75 15:33:16 -211.760273 0.051523 BFGS: 76 15:33:16 -211.761017 0.042471 BFGS: 77 15:33:16 -211.761609 0.034372 BFGS: 78 15:33:16 -211.762015 0.033133 BFGS: 79 15:33:16 -211.762416 0.036925 BFGS: 80 15:33:16 -211.762823 0.030184 BFGS: 81 15:33:16 -211.763118 0.028331 BFGS: 82 15:33:16 -211.763362 0.016584 BFGS: 83 15:33:16 -211.763461 0.017534 BFGS: 84 15:33:16 -211.763606 0.022651 BFGS: 85 15:33:16 -211.763720 0.020652 BFGS: 86 15:33:16 -211.763827 0.023896 BFGS: 87 15:33:16 -211.763912 0.021803 BFGS: 88 15:33:16 -211.764008 0.015015 BFGS: 89 15:33:16 -211.764112 0.017908 BFGS: 90 15:33:17 -211.764222 0.019349 BFGS: 91 15:33:17 -211.764332 0.023374 BFGS: 92 15:33:17 -211.764453 0.020831 BFGS: 93 15:33:17 -211.764594 0.018675 BFGS: 94 15:33:17 -211.764750 0.022652 BFGS: 95 15:33:17 -211.764910 0.024103 BFGS: 96 15:33:17 -211.765068 0.025842 BFGS: 97 15:33:17 -211.765222 0.023419 BFGS: 98 15:33:18 -211.765365 0.021054 BFGS: 99 15:33:18 -211.765501 0.023256 BFGS: 100 15:33:18 -211.765644 0.023142 BFGS: 101 15:33:18 -211.765798 0.025582 BFGS: 102 15:33:18 -211.765955 0.019703 BFGS: 103 15:33:18 -211.766097 0.020971 BFGS: 104 15:33:18 -211.766217 0.019324 BFGS: 105 15:33:19 -211.766338 0.017078 BFGS: 106 15:33:19 -211.766467 0.018545 BFGS: 107 15:33:19 -211.766566 0.016024 BFGS: 108 15:33:19 -211.766633 0.017034 BFGS: 109 15:33:19 -211.766696 0.015330 BFGS: 110 15:33:19 -211.766761 0.016238 BFGS: 111 15:33:19 -211.766820 0.012703 BFGS: 112 15:33:20 -211.766863 0.010076 BFGS: 113 15:33:20 -211.766895 0.010392 BFGS: 114 15:33:20 -211.766922 0.007419 BFGS: 115 15:33:20 -211.766939 0.006017 BFGS: 116 15:33:20 -211.766950 0.006185 BFGS: 117 15:33:20 -211.766958 0.005274 BFGS: 118 15:33:20 -211.766967 0.005518 BFGS: 119 15:33:21 -211.766974 0.004274 BFGS: 120 15:33:21 -211.766977 0.003591 BFGS: 121 15:33:21 -211.766980 0.003442 BFGS: 122 15:33:21 -211.766982 0.003317 BFGS: 123 15:33:21 -211.766984 0.003252 BFGS: 124 15:33:21 -211.766986 0.003215 BFGS: 125 15:33:22 -211.766987 0.003157 BFGS: 126 15:33:22 -211.766988 0.002993 BFGS: 127 15:33:22 -211.766990 0.002905 BFGS: 128 15:33:22 -211.766992 0.002246 BFGS: 129 15:33:22 -211.766993 0.001918 BFGS: 130 15:33:22 -211.766995 0.001949 BFGS: 131 15:33:22 -211.766996 0.002816 BFGS: 132 15:33:23 -211.766997 0.002623 BFGS: 133 15:33:23 -211.766998 0.001261 BFGS: 134 15:33:23 -211.766999 0.001187 BFGS: 135 15:33:23 -211.766999 0.001177 BFGS: 136 15:33:23 -211.767000 0.001490 BFGS: 137 15:33:23 -211.767000 0.000948 BFGS: 138 15:33:24 -211.767000 0.000447 BFGS: 139 15:33:24 -211.767000 0.000370 BFGS: 140 15:33:24 -211.767000 0.000522 BFGS: 141 15:33:24 -211.767000 0.000487 BFGS: 142 15:33:25 -211.767000 0.000286 BFGS: 143 15:33:25 -211.767000 0.000272 BFGS: 144 15:33:25 -211.767000 0.000259 BFGS: 145 15:33:25 -211.767000 0.000376 BFGS: 146 15:33:25 -211.767000 0.000318 BFGS: 147 15:33:26 -211.767000 0.000223 BFGS: 148 15:33:26 -211.767000 0.000223 BFGS: 149 15:33:26 -211.767000 0.000257 BFGS: 150 15:33:26 -211.767000 0.000324 BFGS: 151 15:33:26 -211.767000 0.000225 BFGS: 152 15:33:27 -211.767000 0.000117 BFGS: 153 15:33:27 -211.767000 0.000108 BFGS: 154 15:33:27 -211.767000 0.000123 BFGS: 155 15:33:27 -211.767000 0.000091 BFGS: 156 15:33:27 -211.767000 0.000053 BFGS: 157 15:33:28 -211.767000 0.000039 BFGS: 158 15:33:28 -211.767000 0.000042 BFGS: 159 15:33:28 -211.767000 0.000030 BFGS: 160 15:33:28 -211.767000 0.000020 BFGS: 161 15:33:28 -211.767000 0.000016 BFGS: 162 15:33:29 -211.767000 0.000018 BFGS: 163 15:33:29 -211.767000 0.000013 BFGS: 164 15:33:29 -211.767000 0.000011 BFGS: 165 15:33:29 -211.767000 0.000010 BFGS: 166 15:33:29 -211.767000 0.000015 BFGS: 167 15:33:29 -211.767000 0.000014 BFGS: 168 15:33:29 -211.767000 0.000007 BFGS: 169 15:33:30 -211.767000 0.000005 BFGS: 170 15:33:30 -211.767000 0.000007 BFGS: 171 15:33:30 -211.767000 0.000008 BFGS: 172 15:33:30 -211.767000 0.000007 BFGS: 173 15:33:31 -211.767000 0.000003 BFGS: 174 15:33:31 -211.767000 0.000002 BFGS: 175 15:33:31 -211.767000 0.000003 BFGS: 176 15:33:31 -211.767000 0.000002 BFGS: 177 15:33:31 -211.767000 0.000001 BFGS: 178 15:33:32 -211.767000 0.000001 BFGS: 179 15:33:32 -211.767000 0.000001 BFGS: 180 15:33:32 -211.767000 0.000001 BFGS: 181 15:33:33 -211.767000 0.000001 BFGS: 182 15:33:33 -211.767000 0.000000 BFGS: 183 15:33:33 -211.767000 0.000000 BFGS: 184 15:33:33 -211.767000 0.000000 BFGS: 185 15:33:33 -211.767000 0.000000 BFGS: 186 15:33:34 -211.767000 0.000000 BFGS: 187 15:33:34 -211.767000 0.000000 BFGS: 188 15:33:34 -211.767000 0.000000 BFGS: 189 15:33:34 -211.767000 0.000000 BFGS: 190 15:33:34 -211.767000 0.000000 BFGS: 191 15:33:35 -211.767000 0.000000 BFGS: 192 15:33:35 -211.767000 0.000000 BFGS: 193 15:33:35 -211.767000 0.000000 BFGS: 194 15:33:35 -211.767000 0.000000 BFGS: 195 15:33:36 -211.767000 0.000000 BFGS: 196 15:33:36 -211.767000 0.000000 BFGS: 197 15:33:36 -211.767000 0.000000 BFGS: 198 15:33:37 -211.767000 0.000000 BFGS: 199 15:33:37 -211.767000 0.000000 BFGS: 200 15:33:37 -211.767000 0.000000 BFGS: 201 15:33:37 -211.767000 0.000000 BFGS: 202 15:33:37 -211.767000 0.000000 BFGS: 203 15:33:38 -211.767000 0.000000 BFGS: 204 15:33:38 -211.767000 0.000000 BFGS: 205 15:33:38 -211.767000 0.000000 BFGS: 206 15:33:38 -211.767000 0.000000 BFGS: 207 15:33:38 -211.767000 0.000000 BFGS: 208 15:33:39 -211.767000 0.000000 BFGS: 209 15:33:39 -211.767000 0.000000 BFGS: 210 15:33:39 -211.767000 0.000000 BFGS: 211 15:33:39 -211.767000 0.000000 BFGS: 212 15:33:39 -211.767000 0.000000 BFGS: 213 15:33:40 -211.767000 0.000000 BFGS: 214 15:33:40 -211.767000 0.000000 BFGS: 215 15:33:40 -211.767000 0.000000 BFGS: 216 15:33:40 -211.767000 0.000000 BFGS: 217 15:33:41 -211.767000 0.000000 BFGS: 218 15:33:41 -211.767000 0.000000 BFGS: 219 15:33:41 -211.767000 0.000000 BFGS: 220 15:33:41 -211.767000 0.000000 BFGS: 221 15:33:41 -211.767000 0.000000 BFGS: 222 15:33:42 -211.767000 0.000000 BFGS: 223 15:33:42 -211.767000 0.000000 BFGS: 224 15:33:42 -211.767000 0.000000 BFGS: 225 15:33:42 -211.767000 0.000000 BFGS: 226 15:33:42 -211.767000 0.000000 BFGS: 227 15:33:42 -211.767000 0.000000 BFGS: 228 15:33:42 -211.767000 0.000000 BFGS: 229 15:33:43 -211.767000 0.000000 BFGS: 230 15:33:43 -211.767000 0.000000 BFGS: 231 15:33:43 -211.767000 0.000000 BFGS: 232 15:33:43 -211.767000 0.000000 Minimization converged after 232 steps. Maximum force component: 9.711029400269521e-09 eV/Angstrom Maximum stress component: 3.566688945855934e-10 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', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.47247615 0.88662431 0.67447119] [0.52752385 0.11337569 0.32552881] [0.25411032 0.52597905 0.45809051] [0.74588968 0.47402095 0.54190949] [0.48713959 0.55415018 0.17712883] [0.51286041 0.44584982 0.82287117] [0.95766259 0.61644321 0.09376308] [0.04233741 0.38355679 0.90623692] [0.18158729 0.64826734 0.81641038] [0.81841271 0.35173266 0.18358962] [0.66189072 0.71326409 0.73696076] [0.33810928 0.28673591 0.26303924] [0.99795661 0.72888053 0.43078832] [0.00204339 0.27111947 0.56921168] [0.51564445 0.77947724 0.30691248] [0.48435555 0.22052276 0.69308752] [0.63622565 0.84950956 0.09085857] [0.36377435 0.15049044 0.90914143] [0.10615745 0.90948307 0.01887427] [0.89384255 0.09051693 0.98112573] [0.92997279 0.96632506 0.61301581] [0.07002721 0.03367494 0.38698419] [0.77894867 0.89993317 0.84731466] [0.22105133 0.10006683 0.15268534] [0.77461627 0.89716975 0.34510232] [0.22538373 0.10283025 0.65489768] [0.2910735 0.73105985 0.08853094] [0.7089265 0.26894015 0.91146906] [0.29190534 0.71585058 0.60913091] [0.70809466 0.28414942 0.39086909] [0.86985048 0.54432332 0.82217035] [0.13014952 0.45567668 0.17782965] [0.88026207 0.52883312 0.33046617] [0.11973793 0.47116688 0.66953383]] cellpar = Cell([[5.355518642574947, 0.07801424259273632, -0.10045584921599199], [-1.4771939439413364, 9.195347190215289, -0.3667134542079426], [-2.3007247383293534, -0.5999993653026987, 6.77467166244596]]) forces = [[ 9.29018109e-10 1.05878349e-09 1.88974268e-10] [-9.29018109e-10 -1.05878349e-09 -1.88974268e-10] [ 2.49626229e-09 1.16752133e-09 -9.64361329e-09] [-2.49626229e-09 -1.16752133e-09 9.64361329e-09] [ 8.56781917e-09 1.70278439e-10 -8.66864702e-10] [-8.56781917e-09 -1.70278439e-10 8.66864702e-10] [ 9.71102940e-09 -1.15682776e-09 -6.89069829e-10] [-9.71102940e-09 1.15682776e-09 6.89069829e-10] [ 8.43873497e-10 -2.34734658e-09 -2.43136899e-09] [-8.43873497e-10 2.34734658e-09 2.43136899e-09] [-2.91730742e-09 -1.81959243e-11 4.26557485e-09] [ 2.91730742e-09 1.81959243e-11 -4.26557485e-09] [-5.27722892e-09 -1.11025410e-09 1.10144834e-09] [ 5.27722892e-09 1.11025410e-09 -1.10144834e-09] [ 1.39372251e-09 -3.18988911e-09 2.29798811e-09] [-1.39372251e-09 3.18988911e-09 -2.29798811e-09] [ 3.92741829e-09 -2.31909437e-09 -2.23883368e-09] [-3.92741829e-09 2.31909437e-09 2.23883368e-09] [-2.73778522e-09 -1.59268617e-09 2.25116457e-09] [ 2.73778522e-09 1.59268617e-09 -2.25116457e-09] [-5.22307561e-09 -4.07083943e-11 -3.36269609e-09] [ 5.22307561e-09 4.07083943e-11 3.36269609e-09] [-3.94383156e-09 2.92277219e-09 -2.01058635e-09] [ 3.94383156e-09 -2.92277219e-09 2.01058635e-09] [-3.29636576e-10 2.53743052e-09 -8.73090548e-10] [ 3.29636576e-10 -2.53743052e-09 8.73090548e-10] [ 4.20716535e-09 -5.43068240e-10 1.70635231e-10] [-4.20716535e-09 5.43068240e-10 -1.70635231e-10] [-2.62225682e-11 -1.05161009e-09 -5.93466707e-10] [ 2.62225682e-11 1.05161009e-09 5.93466707e-10] [-3.98620222e-09 -1.36695733e-09 -4.88443888e-09] [ 3.98620222e-09 1.36695733e-09 4.88443888e-09] [ 1.15109870e-09 2.96253483e-09 2.29403928e-09] [-1.15109870e-09 -2.96253483e-09 -2.29403928e-09]] stress = [ 3.56668895e-10 1.23736403e-10 1.36603364e-10 -1.38564769e-10 -1.77004089e-11 -2.30765440e-11] energy per atom = -6.228441185199055 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0