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 14:05:27 -79.033668 2.143913 BFGS: 1 14:05:27 -79.245205 2.172165 BFGS: 2 14:05:27 -79.550721 2.209761 BFGS: 3 14:05:27 -79.823549 2.240263 BFGS: 4 14:05:27 -80.072313 2.264954 BFGS: 5 14:05:27 -80.302340 2.287169 BFGS: 6 14:05:27 -80.510255 2.310067 BFGS: 7 14:05:27 -80.690641 2.330427 BFGS: 8 14:05:27 -80.847790 2.347187 BFGS: 9 14:05:27 -80.989390 2.359750 BFGS: 10 14:05:27 -81.121678 2.367789 BFGS: 11 14:05:27 -81.248500 2.371170 BFGS: 12 14:05:27 -81.371927 2.369896 BFGS: 13 14:05:27 -81.493004 2.364037 BFGS: 14 14:05:27 -81.612211 2.353743 BFGS: 15 14:05:27 -81.729665 2.339276 BFGS: 16 14:05:27 -81.845449 2.318116 BFGS: 17 14:05:27 -81.959505 2.288773 BFGS: 18 14:05:27 -82.071751 2.253099 BFGS: 19 14:05:27 -82.182248 2.214980 BFGS: 20 14:05:27 -82.289848 2.174649 BFGS: 21 14:05:27 -82.391728 2.129149 BFGS: 22 14:05:27 -82.490097 2.078449 BFGS: 23 14:05:27 -82.585976 2.024198 BFGS: 24 14:05:27 -82.679857 1.967328 BFGS: 25 14:05:27 -82.771994 1.908401 BFGS: 26 14:05:28 -82.862512 1.847805 BFGS: 27 14:05:28 -82.951460 1.785734 BFGS: 28 14:05:28 -83.038827 1.721862 BFGS: 29 14:05:28 -83.124565 1.656186 BFGS: 30 14:05:28 -83.208599 1.588676 BFGS: 31 14:05:28 -83.290848 1.519546 BFGS: 32 14:05:28 -83.371210 1.448509 BFGS: 33 14:05:28 -83.449564 1.375462 BFGS: 34 14:05:28 -83.525774 1.300631 BFGS: 35 14:05:28 -83.599668 1.224125 BFGS: 36 14:05:28 -83.671025 1.146058 BFGS: 37 14:05:28 -83.739567 1.066271 BFGS: 38 14:05:28 -83.804988 0.984584 BFGS: 39 14:05:28 -83.866961 0.900746 BFGS: 40 14:05:28 -83.925158 0.814511 BFGS: 41 14:05:28 -83.979265 0.725537 BFGS: 42 14:05:28 -84.028987 0.633414 BFGS: 43 14:05:28 -84.074071 0.538043 BFGS: 44 14:05:28 -84.114304 0.512266 BFGS: 45 14:05:28 -84.149505 0.493294 BFGS: 46 14:05:28 -84.179591 0.467165 BFGS: 47 14:05:28 -84.204586 0.432764 BFGS: 48 14:05:28 -84.224561 0.388362 BFGS: 49 14:05:28 -84.240274 0.317754 BFGS: 50 14:05:28 -84.253597 0.213492 BFGS: 51 14:05:28 -84.266115 0.196610 BFGS: 52 14:05:28 -84.281452 0.198483 BFGS: 53 14:05:28 -84.299045 0.281906 BFGS: 54 14:05:28 -84.315347 0.325969 BFGS: 55 14:05:28 -84.332862 0.321329 BFGS: 56 14:05:28 -84.354895 0.269456 BFGS: 57 14:05:28 -84.386041 0.211274 BFGS: 58 14:05:28 -84.411410 0.234244 BFGS: 59 14:05:28 -84.443505 0.265067 BFGS: 60 14:05:28 -84.466567 0.311021 BFGS: 61 14:05:28 -84.481899 0.293701 BFGS: 62 14:05:29 -84.496737 0.251568 BFGS: 63 14:05:29 -84.511834 0.229140 BFGS: 64 14:05:29 -84.533314 0.390084 BFGS: 65 14:05:29 -84.586733 0.540529 BFGS: 66 14:05:29 -84.672992 1.075503 BFGS: 67 14:05:29 -84.723659 1.563313 BFGS: 68 14:05:29 -84.989792 0.951117 BFGS: 69 14:05:29 -85.187811 1.030306 BFGS: 70 14:05:29 -85.364243 0.896855 BFGS: 71 14:05:29 -85.503121 0.926185 BFGS: 72 14:05:29 -85.639417 0.940087 BFGS: 73 14:05:29 -85.794184 0.987797 BFGS: 74 14:05:29 -85.956308 1.168216 BFGS: 75 14:05:29 -86.140536 1.343254 BFGS: 76 14:05:29 -86.361240 1.199910 BFGS: 77 14:05:29 -86.611205 1.330073 BFGS: 78 14:05:29 -86.905923 1.215712 BFGS: 79 14:05:29 -87.170054 1.270493 BFGS: 80 14:05:29 -87.423471 1.306334 BFGS: 81 14:05:29 -87.659790 1.358505 BFGS: 82 14:05:29 -87.904028 1.416068 BFGS: 83 14:05:29 -88.103319 1.444489 BFGS: 84 14:05:29 -88.275499 1.459626 BFGS: 85 14:05:29 -88.436811 1.473574 BFGS: 86 14:05:29 -88.593690 1.497967 BFGS: 87 14:05:29 -88.753018 1.546071 BFGS: 88 14:05:29 -88.918478 1.618094 BFGS: 89 14:05:29 -89.123118 1.772959 BFGS: 90 14:05:29 -89.381855 1.983144 BFGS: 91 14:05:29 -89.698204 2.157883 BFGS: 92 14:05:29 -90.019808 2.104989 BFGS: 93 14:05:29 -90.248390 1.930324 BFGS: 94 14:05:29 -90.416531 1.782868 BFGS: 95 14:05:29 -90.556785 1.676871 BFGS: 96 14:05:29 -90.685358 1.598273 BFGS: 97 14:05:29 -90.807478 1.529766 BFGS: 98 14:05:29 -90.923840 1.469879 BFGS: 99 14:05:29 -91.035191 1.416955 BFGS: 100 14:05:29 -91.142569 1.368499 BFGS: 101 14:05:29 -91.246571 1.322522 BFGS: 102 14:05:29 -91.347812 1.277905 BFGS: 103 14:05:29 -91.446955 1.228380 BFGS: 104 14:05:29 -91.542141 1.163623 BFGS: 105 14:05:29 -91.632911 1.090256 BFGS: 106 14:05:30 -91.717332 1.010933 BFGS: 107 14:05:30 -91.795390 0.930502 BFGS: 108 14:05:30 -91.867333 0.849929 BFGS: 109 14:05:30 -91.933347 0.760370 BFGS: 110 14:05:30 -91.993990 0.670510 BFGS: 111 14:05:30 -92.049312 0.580773 BFGS: 112 14:05:30 -92.099417 0.491314 BFGS: 113 14:05:30 -92.144550 0.421696 BFGS: 114 14:05:30 -92.185291 0.419003 BFGS: 115 14:05:30 -92.222123 0.416650 BFGS: 116 14:05:30 -92.255483 0.414781 BFGS: 117 14:05:30 -92.285919 0.413547 BFGS: 118 14:05:30 -92.313655 0.338668 BFGS: 119 14:05:30 -92.333090 0.214053 BFGS: 120 14:05:30 -92.345240 0.236219 BFGS: 121 14:05:30 -92.363319 0.215454 BFGS: 122 14:05:30 -92.378027 0.193642 BFGS: 123 14:05:30 -92.389658 0.152621 BFGS: 124 14:05:30 -92.398649 0.136320 BFGS: 125 14:05:30 -92.405612 0.098290 BFGS: 126 14:05:30 -92.410700 0.095400 BFGS: 127 14:05:30 -92.414156 0.086403 BFGS: 128 14:05:30 -92.417699 0.066892 BFGS: 129 14:05:30 -92.420326 0.084695 BFGS: 130 14:05:30 -92.422895 0.095647 BFGS: 131 14:05:30 -92.424226 0.095729 BFGS: 132 14:05:30 -92.425049 0.084656 BFGS: 133 14:05:30 -92.425572 0.072943 BFGS: 134 14:05:30 -92.426050 0.061656 BFGS: 135 14:05:30 -92.426494 0.054487 BFGS: 136 14:05:30 -92.426835 0.051167 BFGS: 137 14:05:30 -92.427102 0.040654 BFGS: 138 14:05:30 -92.427359 0.034784 BFGS: 139 14:05:30 -92.427578 0.030043 BFGS: 140 14:05:30 -92.427699 0.026621 BFGS: 141 14:05:30 -92.427743 0.025264 BFGS: 142 14:05:30 -92.427763 0.024472 BFGS: 143 14:05:30 -92.427778 0.023702 BFGS: 144 14:05:30 -92.427798 0.022831 BFGS: 145 14:05:30 -92.427841 0.023683 BFGS: 146 14:05:30 -92.427908 0.021545 BFGS: 147 14:05:30 -92.427984 0.018283 BFGS: 148 14:05:31 -92.428037 0.014646 BFGS: 149 14:05:31 -92.428073 0.014265 BFGS: 150 14:05:31 -92.428117 0.013720 BFGS: 151 14:05:31 -92.428193 0.012793 BFGS: 152 14:05:31 -92.428290 0.015258 BFGS: 153 14:05:31 -92.428360 0.011620 BFGS: 154 14:05:31 -92.428385 0.008439 BFGS: 155 14:05:31 -92.428394 0.006940 BFGS: 156 14:05:31 -92.428401 0.004875 BFGS: 157 14:05:31 -92.428408 0.004130 BFGS: 158 14:05:31 -92.428412 0.003332 BFGS: 159 14:05:31 -92.428414 0.004010 BFGS: 160 14:05:31 -92.428416 0.003687 BFGS: 161 14:05:31 -92.428418 0.002407 BFGS: 162 14:05:31 -92.428421 0.001327 BFGS: 163 14:05:31 -92.428421 0.000458 BFGS: 164 14:05:31 -92.428421 0.000068 BFGS: 165 14:05:31 -92.428421 0.000010 BFGS: 166 14:05:31 -92.428421 0.000001 BFGS: 167 14:05:31 -92.428421 0.000000 BFGS: 168 14:05:31 -92.428421 0.000000 BFGS: 169 14:05:31 -92.428421 0.000000 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.