element(s): ['O', 'Ti'] AFLOW prototype label: A2B_oC24_35_abdf_de Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.6007', '0.54915652', '0.98312171', '0.14015442', '0.1416429', '0.75108352', '0.14490343', '0.74996982', '0.99996516', '0.74921509', '0.060671503', '0.13491541', '0.74867083', '0.96715562'] model name: Sim_LAMMPS_MEAM_ZhangTrinkle_2016_TiO__SM_513612626462_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Ti', 'Ti'] representative atom coordinates = [[0. 0. 0.14015442] [0. 0.5 0.1416429 ] [0.75108352 0. 0.14490343] [0.13491541 0.74867083 0.96715562] [0.74996982 0. 0.99996516] [0. 0.74921509 0.0606715 ]] spacegroup = 35 cell = [[11.6007, 0, 0], [0, 6.3706, 0], [0, 0, 11.4049]] ========================================= Step Time Energy fmax BFGS: 0 16:42:47 -79.033668 2.1439 BFGS: 1 16:42:47 -79.245205 2.1722 BFGS: 2 16:42:47 -79.550721 2.2098 BFGS: 3 16:42:47 -79.823549 2.2403 BFGS: 4 16:42:47 -80.072313 2.2650 BFGS: 5 16:42:47 -80.302340 2.2872 BFGS: 6 16:42:47 -80.510255 2.3101 BFGS: 7 16:42:47 -80.690641 2.3304 BFGS: 8 16:42:47 -80.847790 2.3472 BFGS: 9 16:42:47 -80.989390 2.3598 BFGS: 10 16:42:47 -81.121678 2.3678 BFGS: 11 16:42:47 -81.248500 2.3712 BFGS: 12 16:42:47 -81.371927 2.3699 BFGS: 13 16:42:47 -81.493004 2.3640 BFGS: 14 16:42:47 -81.612211 2.3537 BFGS: 15 16:42:47 -81.729665 2.3393 BFGS: 16 16:42:47 -81.845449 2.3181 BFGS: 17 16:42:47 -81.959505 2.2888 BFGS: 18 16:42:47 -82.071751 2.2531 BFGS: 19 16:42:47 -82.182248 2.2150 BFGS: 20 16:42:47 -82.289848 2.1746 BFGS: 21 16:42:47 -82.391728 2.1291 BFGS: 22 16:42:47 -82.490097 2.0784 BFGS: 23 16:42:47 -82.585976 2.0242 BFGS: 24 16:42:47 -82.679857 1.9673 BFGS: 25 16:42:47 -82.771994 1.9084 BFGS: 26 16:42:47 -82.862512 1.8478 BFGS: 27 16:42:47 -82.951460 1.7857 BFGS: 28 16:42:47 -83.038827 1.7219 BFGS: 29 16:42:47 -83.124565 1.6562 BFGS: 30 16:42:47 -83.208599 1.5887 BFGS: 31 16:42:47 -83.290848 1.5195 BFGS: 32 16:42:47 -83.371210 1.4485 BFGS: 33 16:42:48 -83.449564 1.3755 BFGS: 34 16:42:48 -83.525774 1.3006 BFGS: 35 16:42:48 -83.599668 1.2241 BFGS: 36 16:42:48 -83.671025 1.1461 BFGS: 37 16:42:48 -83.739567 1.0663 BFGS: 38 16:42:48 -83.804988 0.9846 BFGS: 39 16:42:48 -83.866961 0.9007 BFGS: 40 16:42:48 -83.925158 0.8145 BFGS: 41 16:42:48 -83.979265 0.7255 BFGS: 42 16:42:48 -84.028987 0.6334 BFGS: 43 16:42:48 -84.074071 0.5380 BFGS: 44 16:42:48 -84.114304 0.5123 BFGS: 45 16:42:49 -84.149505 0.4933 BFGS: 46 16:42:49 -84.179591 0.4672 BFGS: 47 16:42:49 -84.204586 0.4328 BFGS: 48 16:42:49 -84.224561 0.3884 BFGS: 49 16:42:50 -84.240274 0.3178 BFGS: 50 16:42:50 -84.253597 0.2135 BFGS: 51 16:42:50 -84.266115 0.1966 BFGS: 52 16:42:50 -84.281452 0.1985 BFGS: 53 16:42:51 -84.299045 0.2819 BFGS: 54 16:42:51 -84.315347 0.3260 BFGS: 55 16:42:51 -84.332862 0.3213 BFGS: 56 16:42:52 -84.354895 0.2695 BFGS: 57 16:42:52 -84.386041 0.2113 BFGS: 58 16:42:53 -84.411410 0.2342 BFGS: 59 16:42:53 -84.443505 0.2651 BFGS: 60 16:42:53 -84.466567 0.3110 BFGS: 61 16:42:53 -84.481899 0.2937 BFGS: 62 16:42:54 -84.496737 0.2516 BFGS: 63 16:42:54 -84.511834 0.2291 BFGS: 64 16:42:54 -84.533314 0.3901 BFGS: 65 16:42:54 -84.586733 0.5405 BFGS: 66 16:42:55 -84.672992 1.0755 BFGS: 67 16:42:55 -84.723659 1.5633 BFGS: 68 16:42:55 -84.989792 0.9511 BFGS: 69 16:42:55 -85.187811 1.0303 BFGS: 70 16:42:56 -85.364243 0.8969 BFGS: 71 16:42:56 -85.503121 0.9262 BFGS: 72 16:42:57 -85.639417 0.9401 BFGS: 73 16:42:57 -85.794184 0.9878 BFGS: 74 16:42:57 -85.956308 1.1682 BFGS: 75 16:42:58 -86.140536 1.3433 BFGS: 76 16:42:58 -86.361240 1.1999 BFGS: 77 16:42:58 -86.611205 1.3301 BFGS: 78 16:42:59 -86.905923 1.2157 BFGS: 79 16:42:59 -87.170054 1.2705 BFGS: 80 16:42:59 -87.423471 1.3063 BFGS: 81 16:43:00 -87.659790 1.3585 BFGS: 82 16:43:00 -87.904028 1.4161 BFGS: 83 16:43:00 -88.103319 1.4445 BFGS: 84 16:43:00 -88.275499 1.4596 BFGS: 85 16:43:01 -88.436811 1.4736 BFGS: 86 16:43:01 -88.593690 1.4980 BFGS: 87 16:43:02 -88.753018 1.5461 BFGS: 88 16:43:02 -88.918478 1.6181 BFGS: 89 16:43:02 -89.123118 1.7730 BFGS: 90 16:43:02 -89.381855 1.9831 BFGS: 91 16:43:03 -89.698204 2.1579 BFGS: 92 16:43:03 -90.019808 2.1050 BFGS: 93 16:43:03 -90.248390 1.9303 BFGS: 94 16:43:03 -90.416531 1.7829 BFGS: 95 16:43:04 -90.556785 1.6769 BFGS: 96 16:43:04 -90.685358 1.5983 BFGS: 97 16:43:04 -90.807478 1.5298 BFGS: 98 16:43:04 -90.923840 1.4699 BFGS: 99 16:43:05 -91.035191 1.4170 BFGS: 100 16:43:05 -91.142569 1.3685 BFGS: 101 16:43:05 -91.246571 1.3225 BFGS: 102 16:43:06 -91.347812 1.2779 BFGS: 103 16:43:06 -91.446955 1.2284 BFGS: 104 16:43:06 -91.542141 1.1636 BFGS: 105 16:43:06 -91.632911 1.0903 BFGS: 106 16:43:06 -91.717332 1.0109 BFGS: 107 16:43:07 -91.795390 0.9305 BFGS: 108 16:43:08 -91.867333 0.8499 BFGS: 109 16:43:09 -91.933347 0.7604 BFGS: 110 16:43:10 -91.993990 0.6705 BFGS: 111 16:43:11 -92.049312 0.5808 BFGS: 112 16:43:11 -92.099417 0.4913 BFGS: 113 16:43:11 -92.144550 0.4217 BFGS: 114 16:43:12 -92.185291 0.4190 BFGS: 115 16:43:12 -92.222123 0.4167 BFGS: 116 16:43:13 -92.255483 0.4148 BFGS: 117 16:43:13 -92.285919 0.4135 BFGS: 118 16:43:13 -92.313655 0.3387 BFGS: 119 16:43:13 -92.333090 0.2141 BFGS: 120 16:43:14 -92.345240 0.2362 BFGS: 121 16:43:14 -92.363319 0.2155 BFGS: 122 16:43:14 -92.378027 0.1936 BFGS: 123 16:43:15 -92.389658 0.1526 BFGS: 124 16:43:15 -92.398649 0.1363 BFGS: 125 16:43:15 -92.405612 0.0983 BFGS: 126 16:43:15 -92.410700 0.0954 BFGS: 127 16:43:16 -92.414156 0.0864 BFGS: 128 16:43:16 -92.417699 0.0669 BFGS: 129 16:43:17 -92.420326 0.0847 BFGS: 130 16:43:17 -92.422895 0.0956 BFGS: 131 16:43:17 -92.424226 0.0957 BFGS: 132 16:43:18 -92.425049 0.0847 BFGS: 133 16:43:18 -92.425572 0.0729 BFGS: 134 16:43:18 -92.426050 0.0617 BFGS: 135 16:43:19 -92.426494 0.0545 BFGS: 136 16:43:19 -92.426835 0.0512 BFGS: 137 16:43:19 -92.427102 0.0407 BFGS: 138 16:43:20 -92.427359 0.0348 BFGS: 139 16:43:20 -92.427578 0.0300 BFGS: 140 16:43:20 -92.427699 0.0266 BFGS: 141 16:43:21 -92.427743 0.0253 BFGS: 142 16:43:21 -92.427763 0.0245 BFGS: 143 16:43:21 -92.427778 0.0237 BFGS: 144 16:43:21 -92.427798 0.0228 BFGS: 145 16:43:22 -92.427841 0.0237 BFGS: 146 16:43:22 -92.427908 0.0215 BFGS: 147 16:43:22 -92.427984 0.0183 BFGS: 148 16:43:22 -92.428037 0.0146 BFGS: 149 16:43:23 -92.428073 0.0143 BFGS: 150 16:43:23 -92.428117 0.0137 BFGS: 151 16:43:24 -92.428193 0.0128 BFGS: 152 16:43:24 -92.428290 0.0153 BFGS: 153 16:43:24 -92.428360 0.0116 BFGS: 154 16:43:25 -92.428385 0.0084 BFGS: 155 16:43:25 -92.428394 0.0069 BFGS: 156 16:43:26 -92.428401 0.0049 BFGS: 157 16:43:26 -92.428408 0.0041 BFGS: 158 16:43:26 -92.428412 0.0033 BFGS: 159 16:43:26 -92.428414 0.0040 BFGS: 160 16:43:26 -92.428416 0.0037 BFGS: 161 16:43:27 -92.428418 0.0024 BFGS: 162 16:43:27 -92.428421 0.0013 BFGS: 163 16:43:27 -92.428421 0.0005 BFGS: 164 16:43:28 -92.428421 0.0001 BFGS: 165 16:43:29 -92.428421 0.0000 BFGS: 166 16:43:29 -92.428421 0.0000 BFGS: 167 16:43:29 -92.428421 0.0000 BFGS: 168 16:43:29 -92.428421 0.0000 BFGS: 169 16:43:30 -92.428421 0.0000 Minimization converged after 169 steps. Maximum force component: 8.629147940500673e-09 eV/Angstrom Maximum stress component: 7.085877667934323e-11 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 = [[0.00000000e+00 0.00000000e+00 1.40013002e-01] [5.00000000e-01 5.00000000e-01 1.40013002e-01] [0.00000000e+00 5.00000000e-01 1.40013002e-01] [5.00000000e-01 0.00000000e+00 1.40013002e-01] [7.50000000e-01 0.00000000e+00 2.42007873e-01] [2.50000000e-01 0.00000000e+00 2.42007873e-01] [2.50000000e-01 5.00000000e-01 2.42007873e-01] [7.50000000e-01 5.00000000e-01 2.42007873e-01] [1.51797396e-01 7.50000000e-01 9.84979950e-01] [8.48202604e-01 2.50000000e-01 9.84979950e-01] [1.51797396e-01 2.50000000e-01 9.84979950e-01] [8.48202604e-01 7.50000000e-01 9.84979950e-01] [6.51797396e-01 2.50000000e-01 9.84979950e-01] [3.48202604e-01 7.50000000e-01 9.84979950e-01] [6.51797396e-01 7.50000000e-01 9.84979950e-01] [3.48202604e-01 2.50000000e-01 9.84979950e-01] [7.50000000e-01 3.04452606e-36 9.26018571e-01] [2.50000000e-01 0.00000000e+00 9.26018571e-01] [2.50000000e-01 5.00000000e-01 9.26018571e-01] [7.50000000e-01 5.00000000e-01 9.26018571e-01] [0.00000000e+00 7.50000000e-01 2.75064656e-03] [3.18669172e-36 2.50000000e-01 2.75064656e-03] [5.00000000e-01 2.50000000e-01 2.75064656e-03] [5.00000000e-01 7.50000000e-01 2.75064656e-03]] cellpar = Cell([10.714749860214173, 5.533279378909023, 11.479283469349188]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.99918658e-09] [ 0.00000000e+00 0.00000000e+00 -1.99918658e-09] [ 0.00000000e+00 0.00000000e+00 3.93495611e-09] [ 0.00000000e+00 0.00000000e+00 3.93495611e-09] [ 1.15879172e-09 0.00000000e+00 9.63657269e-10] [-1.15879172e-09 0.00000000e+00 9.63657269e-10] [ 1.15879172e-09 0.00000000e+00 9.63657269e-10] [-1.15879172e-09 0.00000000e+00 9.63657269e-10] [-3.78730922e-10 -2.39476861e-10 1.95883479e-10] [ 3.78730922e-10 2.39476861e-10 1.95883479e-10] [-3.78730922e-10 2.39476861e-10 1.95883479e-10] [ 3.78730922e-10 -2.39476861e-10 1.95883479e-10] [-3.78730922e-10 -2.39476861e-10 1.95883479e-10] [ 3.78730922e-10 2.39476861e-10 1.95883479e-10] [-3.78730922e-10 2.39476861e-10 1.95883479e-10] [ 3.78730922e-10 -2.39476861e-10 1.95883479e-10] [-3.89929216e-09 0.00000000e+00 -3.86439449e-09] [ 3.89929216e-09 0.00000000e+00 -3.86439449e-09] [-3.89929216e-09 0.00000000e+00 -3.86439449e-09] [ 3.89929216e-09 0.00000000e+00 -3.86439449e-09] [ 0.00000000e+00 8.62914794e-09 1.54108573e-09] [ 0.00000000e+00 -8.62914794e-09 1.54108573e-09] [ 0.00000000e+00 8.62914794e-09 1.54108573e-09] [ 0.00000000e+00 -8.62914794e-09 1.54108573e-09]] stress = [ 7.08587767e-11 3.21013231e-11 -4.40547913e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.8511842244591143 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC24_35_abdf_de, while relaxed is A2B_oP6_25_acf_ad. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.