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 15:05:33 -79.033668 2.143913 BFGS: 1 15:05:33 -79.245205 2.172165 BFGS: 2 15:05:33 -79.550721 2.209761 BFGS: 3 15:05:33 -79.823549 2.240263 BFGS: 4 15:05:33 -80.072313 2.264954 BFGS: 5 15:05:33 -80.302340 2.287169 BFGS: 6 15:05:33 -80.510255 2.310067 BFGS: 7 15:05:33 -80.690641 2.330427 BFGS: 8 15:05:33 -80.847790 2.347187 BFGS: 9 15:05:33 -80.989390 2.359750 BFGS: 10 15:05:33 -81.121678 2.367789 BFGS: 11 15:05:33 -81.248500 2.371170 BFGS: 12 15:05:33 -81.371927 2.369896 BFGS: 13 15:05:33 -81.493004 2.364037 BFGS: 14 15:05:33 -81.612211 2.353743 BFGS: 15 15:05:33 -81.729665 2.339276 BFGS: 16 15:05:33 -81.845449 2.318116 BFGS: 17 15:05:33 -81.959505 2.288773 BFGS: 18 15:05:33 -82.071751 2.253099 BFGS: 19 15:05:34 -82.182248 2.214980 BFGS: 20 15:05:34 -82.289848 2.174649 BFGS: 21 15:05:34 -82.391728 2.129149 BFGS: 22 15:05:34 -82.490097 2.078449 BFGS: 23 15:05:34 -82.585976 2.024198 BFGS: 24 15:05:34 -82.679857 1.967328 BFGS: 25 15:05:34 -82.771994 1.908401 BFGS: 26 15:05:34 -82.862512 1.847805 BFGS: 27 15:05:34 -82.951460 1.785734 BFGS: 28 15:05:34 -83.038827 1.721862 BFGS: 29 15:05:34 -83.124565 1.656186 BFGS: 30 15:05:34 -83.208599 1.588676 BFGS: 31 15:05:35 -83.290848 1.519546 BFGS: 32 15:05:35 -83.371210 1.448509 BFGS: 33 15:05:35 -83.449564 1.375462 BFGS: 34 15:05:35 -83.525774 1.300631 BFGS: 35 15:05:35 -83.599668 1.224125 BFGS: 36 15:05:35 -83.671025 1.146058 BFGS: 37 15:05:35 -83.739567 1.066271 BFGS: 38 15:05:35 -83.804988 0.984584 BFGS: 39 15:05:35 -83.866961 0.900746 BFGS: 40 15:05:35 -83.925158 0.814511 BFGS: 41 15:05:35 -83.979265 0.725537 BFGS: 42 15:05:35 -84.028987 0.633414 BFGS: 43 15:05:35 -84.074071 0.538043 BFGS: 44 15:05:35 -84.114304 0.512266 BFGS: 45 15:05:35 -84.149505 0.493294 BFGS: 46 15:05:35 -84.179591 0.467165 BFGS: 47 15:05:35 -84.204586 0.432764 BFGS: 48 15:05:35 -84.224561 0.388362 BFGS: 49 15:05:35 -84.240274 0.317754 BFGS: 50 15:05:35 -84.253597 0.213492 BFGS: 51 15:05:35 -84.266115 0.196610 BFGS: 52 15:05:35 -84.281452 0.198483 BFGS: 53 15:05:35 -84.299045 0.281906 BFGS: 54 15:05:35 -84.315347 0.325969 BFGS: 55 15:05:35 -84.332862 0.321329 BFGS: 56 15:05:35 -84.354895 0.269456 BFGS: 57 15:05:35 -84.386041 0.211274 BFGS: 58 15:05:35 -84.411410 0.234244 BFGS: 59 15:05:35 -84.443505 0.265067 BFGS: 60 15:05:36 -84.466567 0.311021 BFGS: 61 15:05:36 -84.481899 0.293701 BFGS: 62 15:05:36 -84.496737 0.251568 BFGS: 63 15:05:36 -84.511834 0.229140 BFGS: 64 15:05:36 -84.533314 0.390084 BFGS: 65 15:05:36 -84.586733 0.540529 BFGS: 66 15:05:36 -84.672992 1.075503 BFGS: 67 15:05:36 -84.723659 1.563313 BFGS: 68 15:05:36 -84.989792 0.951117 BFGS: 69 15:05:36 -85.187811 1.030306 BFGS: 70 15:05:36 -85.364243 0.896855 BFGS: 71 15:05:36 -85.503121 0.926185 BFGS: 72 15:05:36 -85.639417 0.940087 BFGS: 73 15:05:36 -85.794184 0.987797 BFGS: 74 15:05:36 -85.956308 1.168216 BFGS: 75 15:05:36 -86.140536 1.343254 BFGS: 76 15:05:36 -86.361240 1.199910 BFGS: 77 15:05:36 -86.611205 1.330073 BFGS: 78 15:05:36 -86.905923 1.215712 BFGS: 79 15:05:36 -87.170054 1.270493 BFGS: 80 15:05:36 -87.423471 1.306334 BFGS: 81 15:05:36 -87.659790 1.358505 BFGS: 82 15:05:36 -87.904028 1.416068 BFGS: 83 15:05:36 -88.103319 1.444489 BFGS: 84 15:05:36 -88.275499 1.459626 BFGS: 85 15:05:36 -88.436811 1.473574 BFGS: 86 15:05:36 -88.593690 1.497967 BFGS: 87 15:05:36 -88.753018 1.546071 BFGS: 88 15:05:36 -88.918478 1.618094 BFGS: 89 15:05:36 -89.123118 1.772959 BFGS: 90 15:05:36 -89.381855 1.983144 BFGS: 91 15:05:36 -89.698204 2.157883 BFGS: 92 15:05:36 -90.019808 2.104989 BFGS: 93 15:05:36 -90.248390 1.930324 BFGS: 94 15:05:36 -90.416531 1.782868 BFGS: 95 15:05:36 -90.556785 1.676871 BFGS: 96 15:05:36 -90.685358 1.598273 BFGS: 97 15:05:36 -90.807478 1.529766 BFGS: 98 15:05:36 -90.923840 1.469879 BFGS: 99 15:05:36 -91.035191 1.416955 BFGS: 100 15:05:36 -91.142569 1.368499 BFGS: 101 15:05:36 -91.246571 1.322522 BFGS: 102 15:05:36 -91.347812 1.277905 BFGS: 103 15:05:36 -91.446955 1.228380 BFGS: 104 15:05:36 -91.542141 1.163623 BFGS: 105 15:05:36 -91.632911 1.090256 BFGS: 106 15:05:36 -91.717332 1.010933 BFGS: 107 15:05:36 -91.795390 0.930502 BFGS: 108 15:05:36 -91.867333 0.849929 BFGS: 109 15:05:36 -91.933347 0.760370 BFGS: 110 15:05:36 -91.993990 0.670510 BFGS: 111 15:05:36 -92.049312 0.580773 BFGS: 112 15:05:36 -92.099416 0.491314 BFGS: 113 15:05:36 -92.144550 0.421696 BFGS: 114 15:05:36 -92.185291 0.419003 BFGS: 115 15:05:36 -92.222123 0.416650 BFGS: 116 15:05:36 -92.255483 0.414781 BFGS: 117 15:05:36 -92.285919 0.413547 BFGS: 118 15:05:36 -92.313655 0.338668 BFGS: 119 15:05:36 -92.333090 0.214053 BFGS: 120 15:05:36 -92.345240 0.236219 BFGS: 121 15:05:37 -92.363319 0.215454 BFGS: 122 15:05:37 -92.378027 0.193642 BFGS: 123 15:05:37 -92.389658 0.152621 BFGS: 124 15:05:37 -92.398649 0.136320 BFGS: 125 15:05:37 -92.405612 0.098290 BFGS: 126 15:05:37 -92.410700 0.095400 BFGS: 127 15:05:37 -92.414156 0.086403 BFGS: 128 15:05:37 -92.417699 0.066892 BFGS: 129 15:05:37 -92.420326 0.084695 BFGS: 130 15:05:37 -92.422895 0.095647 BFGS: 131 15:05:37 -92.424226 0.095729 BFGS: 132 15:05:37 -92.425049 0.084656 BFGS: 133 15:05:37 -92.425572 0.072943 BFGS: 134 15:05:37 -92.426050 0.061656 BFGS: 135 15:05:37 -92.426494 0.054487 BFGS: 136 15:05:37 -92.426835 0.051167 BFGS: 137 15:05:37 -92.427102 0.040654 BFGS: 138 15:05:37 -92.427359 0.034784 BFGS: 139 15:05:37 -92.427578 0.030043 BFGS: 140 15:05:37 -92.427699 0.026621 BFGS: 141 15:05:37 -92.427743 0.025264 BFGS: 142 15:05:37 -92.427763 0.024472 BFGS: 143 15:05:37 -92.427778 0.023702 BFGS: 144 15:05:37 -92.427798 0.022831 BFGS: 145 15:05:37 -92.427841 0.023683 BFGS: 146 15:05:37 -92.427908 0.021545 BFGS: 147 15:05:37 -92.427984 0.018283 BFGS: 148 15:05:37 -92.428037 0.014646 BFGS: 149 15:05:37 -92.428073 0.014265 BFGS: 150 15:05:37 -92.428117 0.013720 BFGS: 151 15:05:37 -92.428193 0.012793 BFGS: 152 15:05:37 -92.428290 0.015258 BFGS: 153 15:05:37 -92.428360 0.011620 BFGS: 154 15:05:37 -92.428385 0.008439 BFGS: 155 15:05:37 -92.428394 0.006940 BFGS: 156 15:05:37 -92.428401 0.004875 BFGS: 157 15:05:37 -92.428408 0.004130 BFGS: 158 15:05:37 -92.428412 0.003332 BFGS: 159 15:05:37 -92.428414 0.004010 BFGS: 160 15:05:37 -92.428416 0.003687 BFGS: 161 15:05:37 -92.428418 0.002407 BFGS: 162 15:05:37 -92.428421 0.001327 BFGS: 163 15:05:37 -92.428421 0.000458 BFGS: 164 15:05:37 -92.428421 0.000068 BFGS: 165 15:05:37 -92.428421 0.000010 BFGS: 166 15:05:37 -92.428421 0.000001 BFGS: 167 15:05:37 -92.428421 0.000000 BFGS: 168 15:05:37 -92.428421 0.000000 BFGS: 169 15:05:37 -92.428421 0.000000 Minimization converged after 169 steps. Maximum force component: 8.629152096087511e-09 eV/Angstrom Maximum stress component: 7.086048412844246e-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 2.08100418e-36 2.42007873e-01] [2.50000000e-01 5.05462571e-36 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 0.00000000e+00 9.26018571e-01] [2.50000000e-01 4.32288079e-36 9.26018571e-01] [2.50000000e-01 5.00000000e-01 9.26018571e-01] [7.50000000e-01 5.00000000e-01 9.26018571e-01] [9.55822409e-37 7.50000000e-01 2.75064656e-03] [0.00000000e+00 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([10.714749860214177, 5.5332793789090235, 11.479283469383027]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.99919748e-09] [ 0.00000000e+00 0.00000000e+00 -1.99919748e-09] [ 0.00000000e+00 0.00000000e+00 3.93494648e-09] [ 0.00000000e+00 0.00000000e+00 3.93494648e-09] [ 1.15879069e-09 0.00000000e+00 9.63643910e-10] [-1.15879069e-09 0.00000000e+00 9.63643910e-10] [ 1.15879069e-09 0.00000000e+00 9.63643910e-10] [-1.15879069e-09 0.00000000e+00 9.63643910e-10] [-3.78742610e-10 -2.39478411e-10 1.95891889e-10] [ 3.78742610e-10 2.39478411e-10 1.95891889e-10] [-3.78742610e-10 2.39478411e-10 1.95891889e-10] [ 3.78742610e-10 -2.39478411e-10 1.95891889e-10] [-3.78742610e-10 -2.39478411e-10 1.95891889e-10] [ 3.78742610e-10 2.39478411e-10 1.95891889e-10] [-3.78742610e-10 2.39478411e-10 1.95891889e-10] [ 3.78742610e-10 -2.39478411e-10 1.95891889e-10] [-3.89929611e-09 0.00000000e+00 -3.86431535e-09] [ 3.89929611e-09 0.00000000e+00 -3.86431535e-09] [-3.89929611e-09 0.00000000e+00 -3.86431535e-09] [ 3.89929611e-09 0.00000000e+00 -3.86431535e-09] [ 0.00000000e+00 8.62915210e-09 1.54101298e-09] [ 0.00000000e+00 -8.62915210e-09 1.54101298e-09] [ 0.00000000e+00 8.62915210e-09 1.54101298e-09] [ 0.00000000e+00 -8.62915210e-09 1.54101298e-09]] stress = [ 7.08604841e-11 3.21014350e-11 -4.40540942e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.851184224459111 =============================================== 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.