element(s): ['O', 'Ti'] AFLOW prototype label: A2B_mC24_12_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.4506', '0.30788878', '0.98488426', '148.8118', '0.62834524', '0.99694221', '0.8881536', '0.65162254', '0.81486007', '0.37381444', '0.43297478', '0.29269311', '0.40975345', '0.71451804', '0.10562912', '0.70743564'] model name: MEAM_LAMMPS_ZhangTrinkle_2016_TiO__MO_612732924171_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0.62834524 0. 0.99694221] [0.8881536 0. 0.65162254] [0.81486007 0. 0.37381444] [0.43297478 0. 0.29269311] [0.40975345 0. 0.71451804] [0.10562912 0. 0.70743564]] spacegroup = 12 cell = [[12.4506, 0, 0], [0, 3.8334, 0], [-10.490126720841, 0, 6.350094104869]] ========================================= Step Time Energy fmax BFGS: 0 15:45:53 -76.321192 2.166321 BFGS: 1 15:45:54 -77.035506 1.889678 BFGS: 2 15:45:54 -78.074614 1.900254 BFGS: 3 15:45:55 -78.931403 1.850960 BFGS: 4 15:45:55 -79.646310 1.640786 BFGS: 5 15:45:56 -80.138014 1.362385 BFGS: 6 15:45:57 -80.533629 1.250262 BFGS: 7 15:45:57 -80.882999 1.162466 BFGS: 8 15:45:57 -81.210530 1.030448 BFGS: 9 15:45:58 -81.522530 1.071344 BFGS: 10 15:45:58 -81.846010 1.149663 BFGS: 11 15:45:58 -82.177112 1.264640 BFGS: 12 15:45:58 -82.515565 1.397292 BFGS: 13 15:45:59 -82.847431 1.538793 BFGS: 14 15:45:59 -83.182524 1.615651 BFGS: 15 15:46:00 -83.498881 1.767581 BFGS: 16 15:46:00 -83.785197 1.992192 BFGS: 17 15:46:00 -84.046414 2.189884 BFGS: 18 15:46:01 -84.299361 2.330828 BFGS: 19 15:46:01 -84.553813 2.454639 BFGS: 20 15:46:02 -84.807244 2.614244 BFGS: 21 15:46:02 -85.061479 2.786205 BFGS: 22 15:46:02 -85.340060 2.957368 BFGS: 23 15:46:02 -85.659970 3.124840 BFGS: 24 15:46:02 -86.043288 3.306184 BFGS: 25 15:46:03 -86.501108 3.502747 BFGS: 26 15:46:03 -87.035043 3.679794 BFGS: 27 15:46:03 -87.645849 3.830949 BFGS: 28 15:46:04 -88.331644 3.951019 BFGS: 29 15:46:04 -89.071946 4.033706 BFGS: 30 15:46:05 -89.853243 4.075896 BFGS: 31 15:46:05 -90.667155 4.085164 BFGS: 32 15:46:05 -91.507364 4.065713 BFGS: 33 15:46:05 -92.361389 4.026708 BFGS: 34 15:46:06 -93.225293 3.982527 BFGS: 35 15:46:06 -94.100213 3.954340 BFGS: 36 15:46:06 -94.991717 3.909462 BFGS: 37 15:46:07 -95.899745 3.847200 BFGS: 38 15:46:07 -96.829561 3.836748 BFGS: 39 15:46:07 -97.776206 3.904217 BFGS: 40 15:46:07 -98.711578 3.991829 BFGS: 41 15:46:08 -99.638367 4.049726 BFGS: 42 15:46:08 -100.547196 4.089410 BFGS: 43 15:46:09 -101.406612 4.128764 BFGS: 44 15:46:09 -102.252811 4.151056 BFGS: 45 15:46:10 -103.083323 4.157730 BFGS: 46 15:46:10 -103.896494 4.156743 BFGS: 47 15:46:10 -104.689827 4.161073 BFGS: 48 15:46:11 -105.479805 4.174543 BFGS: 49 15:46:11 -106.275257 4.186839 BFGS: 50 15:46:11 -107.074264 4.194674 BFGS: 51 15:46:11 -107.873410 4.193251 BFGS: 52 15:46:12 -108.672289 4.235998 BFGS: 53 15:46:12 -109.472100 4.284585 BFGS: 54 15:46:13 -110.259135 4.320444 BFGS: 55 15:46:13 -111.047867 4.309361 BFGS: 56 15:46:13 -111.835866 4.253805 BFGS: 57 15:46:14 -112.582488 4.191133 BFGS: 58 15:46:14 -113.288628 4.215039 BFGS: 59 15:46:14 -113.985238 4.274132 BFGS: 60 15:46:15 -114.707160 4.329596 BFGS: 61 15:46:15 -115.422765 4.372172 BFGS: 62 15:46:16 -116.134980 4.534188 BFGS: 63 15:46:16 -116.841486 4.688215 BFGS: 64 15:46:16 -117.551542 4.897000 BFGS: 65 15:46:17 -118.305379 5.110101 BFGS: 66 15:46:17 -119.157022 5.336320 BFGS: 67 15:46:17 -120.187846 5.538669 BFGS: 68 15:46:17 -121.431010 5.594750 BFGS: 69 15:46:18 -122.784047 5.524882 BFGS: 70 15:46:18 -124.132897 5.470272 BFGS: 71 15:46:18 -125.508599 5.237501 BFGS: 72 15:46:19 -126.807018 5.582008 BFGS: 73 15:46:19 -128.139284 4.915915 BFGS: 74 15:46:20 -128.979378 4.815090 BFGS: 75 15:46:20 -129.725872 4.955210 BFGS: 76 15:46:20 -130.467921 5.049498 BFGS: 77 15:46:21 -131.231156 5.109845 BFGS: 78 15:46:21 -131.992288 5.251478 BFGS: 79 15:46:22 -132.736493 5.441810 BFGS: 80 15:46:22 -133.447424 5.648222 BFGS: 81 15:46:23 -134.129476 5.889991 BFGS: 82 15:46:23 -134.806957 6.144981 BFGS: 83 15:46:24 -135.503228 6.428673 BFGS: 84 15:46:24 -136.232171 6.702709 BFGS: 85 15:46:24 -136.999836 6.991382 BFGS: 86 15:46:25 -137.828978 7.271673 BFGS: 87 15:46:25 -138.725730 7.507913 BFGS: 88 15:46:26 -139.695465 7.716388 BFGS: 89 15:46:26 -140.743378 7.908222 BFGS: 90 15:46:26 -141.870350 8.068150 BFGS: 91 15:46:27 -143.069343 8.208731 BFGS: 92 15:46:27 -144.342729 8.321743 BFGS: 93 15:46:28 -145.690387 8.416452 BFGS: 94 15:46:28 -147.118007 8.495039 BFGS: 95 15:46:28 -148.629971 8.551814 BFGS: 96 15:46:29 -150.226474 8.580204 BFGS: 97 15:46:29 -151.905070 8.577557 BFGS: 98 15:46:30 -153.661827 8.523623 BFGS: 99 15:46:30 -155.500553 8.418671 BFGS: 100 15:46:31 -157.477837 8.272554 BFGS: 101 15:46:31 -159.436689 8.108268 BFGS: 102 15:46:32 -161.267063 7.969878 BFGS: 103 15:46:32 -162.873988 7.986514 BFGS: 104 15:46:33 -164.586763 8.042135 BFGS: 105 15:46:33 -166.212262 8.095137 BFGS: 106 15:46:33 -167.848852 8.165938 BFGS: 107 15:46:34 -169.445274 8.203278 BFGS: 108 15:46:34 -171.020005 8.232636 BFGS: 109 15:46:34 -172.628254 8.277134 BFGS: 110 15:46:35 -174.285398 8.315461 BFGS: 111 15:46:35 -175.968257 8.335461 BFGS: 112 15:46:36 -177.695816 8.355470 BFGS: 113 15:46:36 -179.467186 8.357073 BFGS: 114 15:46:36 -181.278396 8.341190 BFGS: 115 15:46:37 -183.157252 8.305118 BFGS: 116 15:46:37 -185.010136 8.226036 BFGS: 117 15:46:38 -186.507050 8.113843 BFGS: 118 15:46:38 -187.802462 8.023129 BFGS: 119 15:46:38 -189.170104 7.931972 BFGS: 120 15:46:39 -190.495823 7.787538 BFGS: 121 15:46:39 -191.839421 7.614023 BFGS: 122 15:46:40 -193.190514 7.414304 BFGS: 123 15:46:40 -194.530276 7.188782 BFGS: 124 15:46:40 -195.840597 6.926025 BFGS: 125 15:46:40 -196.894942 6.566700 BFGS: 126 15:46:41 -198.167344 6.254830 BFGS: 127 15:46:41 -199.272857 5.959453 BFGS: 128 15:46:41 -200.398562 5.642025 BFGS: 129 15:46:41 -201.437406 5.424969 BFGS: 130 15:46:42 -202.529401 5.222966 BFGS: 131 15:46:42 -203.426897 5.439326 BFGS: 132 15:46:42 -204.320963 5.683675 BFGS: 133 15:46:42 -205.225275 5.909423 BFGS: 134 15:46:42 -206.143499 6.110529 BFGS: 135 15:46:42 -207.090066 6.193310 BFGS: 136 15:46:42 -208.288968 11.698534 BFGS: 137 15:46:43 -209.093333 12.650740 BFGS: 138 15:46:43 -210.694383 10.462359 BFGS: 139 15:46:43 -212.294664 11.083149 BFGS: 140 15:46:43 -213.686161 7.376348 BFGS: 141 15:46:43 -214.757896 9.558995 BFGS: 142 15:46:43 -215.563461 10.234640 BFGS: 143 15:46:43 -216.639134 10.395716 BFGS: 144 15:46:44 -217.817263 10.437345 BFGS: 145 15:46:44 -219.015254 10.414840 BFGS: 146 15:46:44 -220.085668 10.406952 BFGS: 147 15:46:44 -221.026605 10.450690 BFGS: 148 15:46:44 -222.276179 10.361286 BFGS: 149 15:46:44 -223.288757 10.278435 BFGS: 150 15:46:44 -224.292421 10.131793 BFGS: 151 15:46:44 -225.262808 9.944420 BFGS: 152 15:46:44 -226.636133 35.906533 BFGS: 153 15:46:44 -227.742546 18.591876 BFGS: 154 15:46:44 -228.565069 19.585553 BFGS: 155 15:46:44 -229.386874 17.401568 BFGS: 156 15:46:44 -230.178236 11.923115 BFGS: 157 15:46:44 -230.873223 10.857717 BFGS: 158 15:46:45 -231.519596 10.950623 BFGS: 159 15:46:45 -232.147255 11.032858 BFGS: 160 15:46:45 -232.759867 11.112334 BFGS: 161 15:46:45 -233.358312 11.180428 BFGS: 162 15:46:45 -233.941295 11.254077 BFGS: 163 15:46:45 -234.509572 11.316886 BFGS: 164 15:46:45 -235.060643 11.384204 BFGS: 165 15:46:45 -235.594679 11.446181 BFGS: 166 15:46:45 -236.113336 11.490810 BFGS: 167 15:46:45 -236.620249 11.448379 BFGS: 168 15:46:46 -237.114631 11.390758 BFGS: 169 15:46:46 -237.600773 11.330670 BFGS: 170 15:46:46 -238.081461 11.274175 BFGS: 171 15:46:46 -238.558051 11.217863 BFGS: 172 15:46:46 -239.034697 11.166452 BFGS: 173 15:46:46 -239.519998 11.117131 BFGS: 174 15:46:46 -240.009643 11.073680 BFGS: 175 15:46:47 -240.051991 48.470983 BFGS: 176 15:46:47 -240.657971 57.953514 BFGS: 177 15:46:47 -241.490717 27.750171 BFGS: 178 15:46:48 -242.059293 22.194598 BFGS: 179 15:46:48 -242.588851 20.886476 BFGS: 180 15:46:48 -243.104533 20.509500 BFGS: 181 15:46:49 -243.611843 20.174517 BFGS: 182 15:46:49 -244.113072 19.913742 BFGS: 183 15:46:50 -244.615221 19.938583 BFGS: 184 15:46:50 -245.123742 19.275801 BFGS: 185 15:46:50 -245.634630 19.355544 BFGS: 186 15:46:50 -246.149680 19.063976 BFGS: 187 15:46:51 -246.666048 19.208231 BFGS: 188 15:46:51 -247.183042 19.211795 BFGS: 189 15:46:52 -247.697626 19.474331 BFGS: 190 15:46:52 -248.208409 19.454134 BFGS: 191 15:46:52 -248.712673 19.377152 BFGS: 192 15:46:52 -249.208248 19.113643 BFGS: 193 15:46:53 -249.692544 18.634105 BFGS: 194 15:46:53 -250.163365 17.926959 BFGS: 195 15:46:53 -250.618995 17.006879 BFGS: 196 15:46:54 -251.058583 15.854855 BFGS: 197 15:46:54 -251.484566 14.691065 BFGS: 198 15:46:54 -251.898268 13.556383 BFGS: 199 15:46:54 -252.301175 12.424292 BFGS: 200 15:46:55 -252.694196 11.384080 BFGS: 201 15:46:55 -253.081338 10.361627 BFGS: 202 15:46:55 -253.462446 10.102319 BFGS: 203 15:46:56 -253.839796 9.543313 BFGS: 204 15:46:56 -254.214826 9.672443 BFGS: 205 15:46:56 -254.588598 9.780765 BFGS: 206 15:46:56 -254.957598 9.829617 BFGS: 207 15:46:57 -255.323491 9.877191 BFGS: 208 15:46:58 -255.692793 9.922642 BFGS: 209 15:46:58 -256.050052 9.986668 BFGS: 210 15:46:59 -256.405060 10.051489 BFGS: 211 15:46:59 -256.758720 10.092817 BFGS: 212 15:46:59 -257.100847 64.154815 BFGS: 213 15:47:00 -257.444327 158.345564 BFGS: 214 15:47:00 -257.773191 552.965143 BFGS: 215 15:47:00 -258.105362 592.416580 BFGS: 216 15:47:01 -258.427479 508.783911 BFGS: 217 15:47:01 -258.736658 645.202258 BFGS: 218 15:47:01 -259.053055 711.163256 BFGS: 219 15:47:01 -259.399633 1344.682142 BFGS: 220 15:47:02 -259.728798 835.230009 BFGS: 221 15:47:02 -260.050253 737.801877 BFGS: 222 15:47:03 -260.374691 655.034076 BFGS: 223 15:47:03 -260.691198 149.548795 BFGS: 224 15:47:03 -261.007771 1096.360482 BFGS: 225 15:47:03 -261.327235 1355.466822 BFGS: 226 15:47:03 -261.645628 170.902339 BFGS: 227 15:47:03 -261.956667 7962.210031 BFGS: 228 15:47:03 -262.281801 14534.495759 Minimization stalled after 229 steps. Maximum force component: 20911.663016541515 eV/Angstrom Maximum stress component: 0.8955371317429577 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 = [[5.00000693e-01 9.64837943e-33 5.59459049e-07] [4.99999307e-01 0.00000000e+00 9.99999441e-01] [6.93117393e-07 5.00000000e-01 5.59459048e-07] [9.99999307e-01 5.00000000e-01 9.99999441e-01] [3.89040389e-01 0.00000000e+00 1.21294741e-02] [6.10959611e-01 1.15122709e-33 9.87870526e-01] [8.89040389e-01 5.00000000e-01 1.21294741e-02] [1.10959611e-01 5.00000000e-01 9.87870526e-01] [4.98210373e-01 0.00000000e+00 9.98473992e-01] [5.01789627e-01 0.00000000e+00 1.52600812e-03] [9.98210373e-01 5.00000000e-01 9.98473992e-01] [1.78962709e-03 5.00000000e-01 1.52600812e-03] [3.80228068e-01 0.00000000e+00 9.57340184e-01] [6.19771932e-01 0.00000000e+00 4.26598155e-02] [8.80228068e-01 5.00000000e-01 9.57340184e-01] [1.19771932e-01 5.00000000e-01 4.26598155e-02] [3.32404484e-01 0.00000000e+00 7.29203683e-01] [6.67595516e-01 0.00000000e+00 2.70796317e-01] [8.32404484e-01 5.00000000e-01 7.29203683e-01] [1.67595516e-01 5.00000000e-01 2.70796317e-01] [9.84654967e-01 0.00000000e+00 6.05247813e-01] [1.53450333e-02 0.00000000e+00 3.94752187e-01] [4.84654967e-01 5.00000000e-01 6.05247813e-01] [5.15345033e-01 5.00000000e-01 3.94752187e-01]] cellpar = Cell([[7.006935332332194, 1.6241213566002245e-18, -0.0267250007696285], [1.612044977886089e-17, 3.5131668762295623, -1.4241705608810762e-17], [-6.2971988614840075, -2.3868627856238165e-17, 5.238764575420786]]) forces = [[-2.09116630e+04 -4.21297669e-14 8.75572416e+03] [ 2.09116630e+04 4.21297669e-14 -8.75572416e+03] [-2.09116630e+04 -4.21297669e-14 8.75572416e+03] [ 2.09116630e+04 4.21297669e-14 -8.75572416e+03] [ 1.33915539e+01 1.88757375e-18 2.31994498e-01] [-1.33915539e+01 -1.88757375e-18 -2.31994498e-01] [ 1.33915539e+01 1.88757375e-18 2.31994498e-01] [-1.33915539e+01 -1.88757375e-18 -2.31994498e-01] [ 1.05271445e+01 1.05366983e-17 -1.92429950e+00] [-1.05271445e+01 -1.05366983e-17 1.92429950e+00] [ 1.05271445e+01 1.05366983e-17 -1.92429950e+00] [-1.05271445e+01 -1.05366983e-17 1.92429950e+00] [ 1.04070289e+01 -2.65787970e-17 6.70673516e+00] [-1.04070289e+01 2.65787970e-17 -6.70673516e+00] [ 1.04070289e+01 -2.65787970e-17 6.70673516e+00] [-1.04070289e+01 2.65787970e-17 -6.70673516e+00] [ 6.72313504e+00 -2.47729743e-17 6.10185267e+00] [-6.72313504e+00 2.47729743e-17 -6.10185267e+00] [ 6.72313504e+00 -2.47729743e-17 6.10185267e+00] [-6.72313504e+00 2.47729743e-17 -6.10185267e+00] [-1.11271218e+00 1.85080278e-17 -4.36273184e+00] [ 1.11271218e+00 -1.85080278e-17 4.36273184e+00] [-1.11271218e+00 1.85080278e-17 -4.36273184e+00] [ 1.11271218e+00 -1.85080278e-17 4.36273184e+00]] stress = [ 7.23862023e-01 -3.01081980e-01 -5.00051759e-01 1.26017395e-16 -8.95537132e-01 2.15063817e-16] energy per atom = -10.928408388894445 ===============================================