element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:21:05 -10.550628 3.4656 BFGS: 1 16:21:05 -10.346665 5.1437 BFGS: 2 16:21:05 -10.691126 0.1915 BFGS: 3 16:21:05 -10.691650 0.0324 BFGS: 4 16:21:05 -10.691694 0.0323 BFGS: 5 16:21:05 -10.695083 0.0897 BFGS: 6 16:21:05 -10.697146 0.1249 BFGS: 7 16:21:05 -10.698268 0.0932 BFGS: 8 16:21:05 -10.698521 0.0279 BFGS: 9 16:21:06 -10.698537 0.0050 BFGS: 10 16:21:06 -10.698538 0.0051 BFGS: 11 16:21:06 -10.698540 0.0066 BFGS: 12 16:21:06 -10.698546 0.0147 BFGS: 13 16:21:06 -10.698561 0.0278 BFGS: 14 16:21:06 -10.698597 0.0473 BFGS: 15 16:21:06 -10.698673 0.0730 BFGS: 16 16:21:06 -10.698792 0.0943 BFGS: 17 16:21:06 -10.698955 0.0877 BFGS: 18 16:21:06 -10.699115 0.0267 BFGS: 19 16:21:06 -10.699129 0.0021 BFGS: 20 16:21:06 -10.699129 0.0025 BFGS: 21 16:21:06 -10.699130 0.0023 BFGS: 22 16:21:06 -10.699131 0.0019 BFGS: 23 16:21:06 -10.699132 0.0033 BFGS: 24 16:21:06 -10.699137 0.0060 BFGS: 25 16:21:06 -10.699148 0.0094 BFGS: 26 16:21:06 -10.699168 0.0132 BFGS: 27 16:21:06 -10.699192 0.0153 BFGS: 28 16:21:06 -10.699210 0.0099 BFGS: 29 16:21:06 -10.699215 0.0008 BFGS: 30 16:21:06 -10.699216 0.0006 BFGS: 31 16:21:06 -10.699216 0.0006 BFGS: 32 16:21:06 -10.699216 0.0006 BFGS: 33 16:21:06 -10.699216 0.0007 BFGS: 34 16:21:06 -10.699216 0.0007 BFGS: 35 16:21:06 -10.699217 0.0011 BFGS: 36 16:21:06 -10.699218 0.0017 BFGS: 37 16:21:06 -10.699220 0.0018 BFGS: 38 16:21:06 -10.699224 0.0008 BFGS: 39 16:21:06 -10.699228 0.0010 BFGS: 40 16:21:06 -10.699229 0.0018 BFGS: 41 16:21:06 -10.699229 0.0004 BFGS: 42 16:21:06 -10.699229 0.0005 BFGS: 43 16:21:06 -10.699229 0.0003 BFGS: 44 16:21:06 -10.699229 0.0007 BFGS: 45 16:21:06 -10.699229 0.0015 BFGS: 46 16:21:06 -10.699230 0.0027 BFGS: 47 16:21:06 -10.699230 0.0044 BFGS: 48 16:21:06 -10.699231 0.0062 BFGS: 49 16:21:06 -10.699232 0.0067 BFGS: 50 16:21:06 -10.699233 0.0046 BFGS: 51 16:21:06 -10.699234 0.0019 BFGS: 52 16:21:06 -10.699234 0.0004 BFGS: 53 16:21:06 -10.699234 0.0000 BFGS: 54 16:21:06 -10.699234 0.0000 BFGS: 55 16:21:06 -10.699234 0.0000 BFGS: 56 16:21:06 -10.699234 0.0000 BFGS: 57 16:21:06 -10.699234 0.0000 Minimization converged after 57 steps. Maximum force component: 2.9308280456984665e-09 eV/Angstrom Maximum stress component: 1.6784543909852153e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.83105390e-02 1.12612970e-33 1.47465807e-01] [9.01689461e-01 4.50451878e-33 8.52534193e-01] [5.98310539e-01 5.00000000e-01 1.47465807e-01] [4.01689461e-01 5.00000000e-01 8.52534193e-01]] cellpar = Cell([[6.515200084469585, -6.3520794374834715e-18, -0.14506182561853706], [-3.9982318932129514e-18, 3.762484814111642, 1.2852625581117036e-17], [-4.253480554932215, 1.6772977079634623e-17, 4.138284406076906]]) forces = [[-1.11873714e-09 1.01643968e-26 2.93082805e-09] [ 1.11873714e-09 -1.01643968e-26 -2.93082805e-09] [-1.11873714e-09 1.01643968e-26 2.93082805e-09] [ 1.11873714e-09 -1.01643968e-26 -2.93082805e-09]] stress = [-1.67845439e-10 2.85536555e-11 -7.48863560e-11 -7.67474184e-29 -8.09036656e-11 -1.71735887e-28] energy per atom = -2.5876753832284813 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:07 -9.711792 3.8221 BFGS: 1 16:21:07 -9.593351 4.7509 BFGS: 2 16:21:07 -9.898350 0.6886 BFGS: 3 16:21:07 -9.915856 0.6218 BFGS: 4 16:21:07 -9.993032 0.8540 BFGS: 5 16:21:07 -10.063890 1.1875 BFGS: 6 16:21:07 -10.131727 1.3240 BFGS: 7 16:21:07 -10.196802 1.3307 BFGS: 8 16:21:07 -10.256972 1.2504 BFGS: 9 16:21:08 -10.311680 1.1161 BFGS: 10 16:21:08 -10.360583 0.9534 BFGS: 11 16:21:08 -10.403712 0.7798 BFGS: 12 16:21:08 -10.441370 0.6068 BFGS: 13 16:21:08 -10.474016 0.4416 BFGS: 14 16:21:08 -10.502175 0.2891 BFGS: 15 16:21:08 -10.526380 0.1669 BFGS: 16 16:21:08 -10.547136 0.1458 BFGS: 17 16:21:08 -10.564907 0.1556 BFGS: 18 16:21:08 -10.580105 0.1705 BFGS: 19 16:21:08 -10.593087 0.2148 BFGS: 20 16:21:08 -10.604158 0.2605 BFGS: 21 16:21:08 -10.613573 0.2890 BFGS: 22 16:21:08 -10.621544 0.3017 BFGS: 23 16:21:08 -10.628248 0.3003 BFGS: 24 16:21:08 -10.633828 0.2869 BFGS: 25 16:21:08 -10.638407 0.2638 BFGS: 26 16:21:08 -10.642093 0.2334 BFGS: 27 16:21:08 -10.644981 0.1982 BFGS: 28 16:21:08 -10.647159 0.1601 BFGS: 29 16:21:08 -10.648711 0.1210 BFGS: 30 16:21:08 -10.649715 0.0817 BFGS: 31 16:21:08 -10.650245 0.0422 BFGS: 32 16:21:08 -10.650370 0.0116 BFGS: 33 16:21:08 -10.650377 0.0112 BFGS: 34 16:21:08 -10.650381 0.0113 BFGS: 35 16:21:08 -10.650397 0.0182 BFGS: 36 16:21:08 -10.650433 0.0379 BFGS: 37 16:21:08 -10.650527 0.0682 BFGS: 38 16:21:08 -10.650742 0.1048 BFGS: 39 16:21:08 -10.651155 0.1321 BFGS: 40 16:21:08 -10.651503 0.1275 BFGS: 41 16:21:08 -10.651769 0.1046 BFGS: 42 16:21:08 -10.651960 0.0561 BFGS: 43 16:21:08 -10.652022 0.0157 BFGS: 44 16:21:08 -10.652039 0.0110 BFGS: 45 16:21:08 -10.652048 0.0115 BFGS: 46 16:21:08 -10.652097 0.0113 BFGS: 47 16:21:08 -10.652201 0.0079 BFGS: 48 16:21:08 -10.652512 0.0572 BFGS: 49 16:21:08 -10.652797 0.2934 BFGS: 50 16:21:08 -10.653678 0.1479 BFGS: 51 16:21:08 -10.654363 0.1241 BFGS: 52 16:21:08 -10.655086 0.1360 BFGS: 53 16:21:08 -10.655849 0.1653 BFGS: 54 16:21:08 -10.656647 0.1939 BFGS: 55 16:21:08 -10.657457 0.2135 BFGS: 56 16:21:08 -10.658266 0.2251 BFGS: 57 16:21:08 -10.659067 0.2326 BFGS: 58 16:21:08 -10.659866 0.2359 BFGS: 59 16:21:08 -10.660660 0.2391 BFGS: 60 16:21:08 -10.661468 0.2328 BFGS: 61 16:21:08 -10.662239 0.2540 BFGS: 62 16:21:08 -10.663103 0.1736 BFGS: 63 16:21:08 -10.663822 0.2302 BFGS: 64 16:21:08 -10.664595 0.2371 BFGS: 65 16:21:08 -10.665394 0.2427 BFGS: 66 16:21:08 -10.666224 0.2445 BFGS: 67 16:21:08 -10.667090 0.2440 BFGS: 68 16:21:08 -10.667995 0.2415 BFGS: 69 16:21:08 -10.668943 0.2374 BFGS: 70 16:21:08 -10.669934 0.2318 BFGS: 71 16:21:08 -10.670969 0.2252 BFGS: 72 16:21:08 -10.672049 0.2171 BFGS: 73 16:21:08 -10.673173 0.2087 BFGS: 74 16:21:08 -10.674332 0.1970 BFGS: 75 16:21:08 -10.675545 0.1912 BFGS: 76 16:21:08 -10.676718 0.1593 BFGS: 77 16:21:08 -10.678126 0.2245 BFGS: 78 16:21:08 -10.679180 0.1582 BFGS: 79 16:21:08 -10.680370 0.1420 BFGS: 80 16:21:08 -10.681521 0.1170 BFGS: 81 16:21:08 -10.682684 0.1060 BFGS: 82 16:21:08 -10.683704 0.0817 BFGS: 83 16:21:08 -10.684680 0.1367 BFGS: 84 16:21:08 -10.685010 0.0224 BFGS: 85 16:21:08 -10.685354 0.1593 BFGS: 86 16:21:08 -10.685588 0.0729 BFGS: 87 16:21:09 -10.686065 0.0544 BFGS: 88 16:21:09 -10.686467 0.1630 BFGS: 89 16:21:09 -10.687054 0.2440 BFGS: 90 16:21:09 -10.687866 0.2380 BFGS: 91 16:21:09 -10.688724 0.1480 BFGS: 92 16:21:09 -10.689309 0.0950 BFGS: 93 16:21:09 -10.689813 0.0895 BFGS: 94 16:21:09 -10.690273 0.0945 BFGS: 95 16:21:09 -10.690685 0.0810 BFGS: 96 16:21:09 -10.691034 0.0898 BFGS: 97 16:21:09 -10.691324 0.0482 BFGS: 98 16:21:09 -10.691546 0.0764 BFGS: 99 16:21:09 -10.691701 0.0487 BFGS: 100 16:21:09 -10.691778 0.0507 BFGS: 101 16:21:09 -10.691795 0.0244 BFGS: 102 16:21:09 -10.691806 0.0366 BFGS: 103 16:21:09 -10.691837 0.0441 BFGS: 104 16:21:09 -10.691967 0.0455 BFGS: 105 16:21:09 -10.692130 0.0201 BFGS: 106 16:21:09 -10.692266 0.0628 BFGS: 107 16:21:09 -10.692411 0.0086 BFGS: 108 16:21:09 -10.692465 0.0436 BFGS: 109 16:21:09 -10.692482 0.0185 BFGS: 110 16:21:09 -10.692489 0.0160 BFGS: 111 16:21:09 -10.692531 0.0109 BFGS: 112 16:21:09 -10.692555 0.0077 BFGS: 113 16:21:09 -10.692576 0.0213 BFGS: 114 16:21:09 -10.692599 0.0219 BFGS: 115 16:21:09 -10.692650 0.0499 BFGS: 116 16:21:09 -10.692694 0.0264 BFGS: 117 16:21:09 -10.692889 0.0625 BFGS: 118 16:21:09 -10.693168 0.0965 BFGS: 119 16:21:09 -10.693394 0.0621 BFGS: 120 16:21:09 -10.693646 0.0520 BFGS: 121 16:21:09 -10.693924 0.0948 BFGS: 122 16:21:09 -10.694078 0.0732 BFGS: 123 16:21:09 -10.694178 0.1645 BFGS: 124 16:21:09 -10.694280 0.0859 BFGS: 125 16:21:09 -10.694397 0.0634 BFGS: 126 16:21:09 -10.694712 0.0359 BFGS: 127 16:21:09 -10.694932 0.0682 BFGS: 128 16:21:09 -10.695189 0.0109 BFGS: 129 16:21:09 -10.695305 0.0783 BFGS: 130 16:21:09 -10.695364 0.0014 BFGS: 131 16:21:09 -10.695382 0.0081 BFGS: 132 16:21:09 -10.695387 0.0122 BFGS: 133 16:21:09 -10.695391 0.0119 BFGS: 134 16:21:09 -10.695395 0.0062 BFGS: 135 16:21:09 -10.695396 0.0012 BFGS: 136 16:21:09 -10.695396 0.0007 BFGS: 137 16:21:09 -10.695396 0.0006 BFGS: 138 16:21:09 -10.695396 0.0006 BFGS: 139 16:21:09 -10.695396 0.0006 BFGS: 140 16:21:09 -10.695396 0.0007 BFGS: 141 16:21:09 -10.695397 0.0012 BFGS: 142 16:21:09 -10.695399 0.0024 BFGS: 143 16:21:09 -10.695403 0.0040 BFGS: 144 16:21:09 -10.695415 0.0020 BFGS: 145 16:21:09 -10.695428 0.0308 BFGS: 146 16:21:09 -10.695446 0.0062 BFGS: 147 16:21:09 -10.695466 0.0179 BFGS: 148 16:21:09 -10.695481 0.0197 BFGS: 149 16:21:09 -10.695486 0.0053 BFGS: 150 16:21:09 -10.695495 0.0294 BFGS: 151 16:21:09 -10.695505 0.0075 BFGS: 152 16:21:09 -10.695516 0.0078 BFGS: 153 16:21:09 -10.695518 0.0334 BFGS: 154 16:21:10 -10.695527 0.0019 BFGS: 155 16:21:10 -10.695531 0.0041 BFGS: 156 16:21:10 -10.695494 0.0695 BFGS: 157 16:21:10 -10.695535 0.0025 BFGS: 158 16:21:10 -10.695537 0.0015 BFGS: 159 16:21:10 -10.695500 0.0665 BFGS: 160 16:21:10 -10.695539 0.0022 BFGS: 161 16:21:10 -10.695541 0.0014 BFGS: 162 16:21:10 -10.695500 0.0668 BFGS: 163 16:21:10 -10.695542 0.0016 BFGS: 164 16:21:10 -10.695543 0.0009 BFGS: 165 16:21:10 -10.695500 0.0674 BFGS: 166 16:21:10 -10.695544 0.0010 BFGS: 167 16:21:10 -10.695545 0.0005 BFGS: 168 16:21:10 -10.695500 0.0670 BFGS: 169 16:21:10 -10.695546 0.0006 BFGS: 170 16:21:10 -10.695546 0.0003 BFGS: 171 16:21:10 -10.695521 0.0515 BFGS: 172 16:21:10 -10.695547 0.0002 BFGS: 173 16:21:10 -10.695548 0.0003 BFGS: 174 16:21:10 -10.695540 0.0305 BFGS: 175 16:21:10 -10.695548 0.0008 BFGS: 176 16:21:10 -10.695549 0.0017 BFGS: 177 16:21:10 -10.695549 0.0125 BFGS: 178 16:21:10 -10.695549 0.0033 BFGS: 179 16:21:10 -10.695550 0.0039 BFGS: 180 16:21:10 -10.695550 0.0059 BFGS: 181 16:21:10 -10.695550 0.0045 BFGS: 182 16:21:10 -10.695550 0.0009 BFGS: 183 16:21:10 -10.695551 0.0009 BFGS: 184 16:21:10 -10.695551 0.0002 BFGS: 185 16:21:10 -10.695551 0.0001 BFGS: 186 16:21:10 -10.695551 0.0000 BFGS: 187 16:21:10 -10.695551 0.0000 BFGS: 188 16:21:10 -10.695551 0.0000 BFGS: 189 16:21:10 -10.695551 0.0000 Minimization converged after 189 steps. Maximum force component: 3.16878620275419e-10 eV/Angstrom Maximum stress component: 6.986779677797127e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[1.00000000e+00 8.80248968e-34 8.73271994e-01] [3.48370222e-11 0.00000000e+00 1.26728006e-01] [5.00000000e-01 5.00000000e-01 8.73271994e-01] [5.00000000e-01 5.00000000e-01 1.26728006e-01]] cellpar = Cell([[5.962728397025378, -2.5761215320748972e-18, 0.7927812998090276], [-5.03125856686547e-18, 5.68863814230925, 2.285445775545473e-17], [-4.032797737850658, 9.845613800621432e-18, 2.421435736972084]]) forces = [[-3.16878620e-10 7.85412960e-28 1.94568505e-10] [ 3.16878620e-10 -7.85412960e-28 -1.94568505e-10] [-3.16878620e-10 7.85412960e-28 1.94568505e-10] [ 3.16878620e-10 -7.85412960e-28 -1.94568505e-10]] stress = [ 6.98677968e-12 2.39427722e-13 2.59558545e-12 -3.71326330e-30 -4.08213530e-12 6.01007876e-30] energy per atom = -2.586754598978329 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.