element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A2B10C2D5_oP38_18_c_5c_c_a2c Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0174', '1.2858034', '0.4833113', '0.19409424', '0.90702808', '0.47598852', '0.070202081', '0.9020535', '0.019411385', '0.044083369', '0.52277478', '0.23093938', '0.26783714', '0.56673788', '0.35172311', '0.56389021', '0.71324147', '0.30099841', '0.27417955', '0.65155603', '0.20036088', '0.6041027', '0.61332131', '0.27174555', '0.42924508', '0.79499855', '0.55888524', '0.13969828', '0.88128151', '0.35691894', '0.0039016867'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.90702808 0.47598852 0.07020208] [0.9020535 0.01941138 0.04408337] [0.52277478 0.23093938 0.26783714] [0.56673788 0.35172311 0.56389021] [0.71324147 0.30099841 0.27417955] [0.65155603 0.20036088 0.6041027 ] [0.61332131 0.27174555 0.42924508] [0. 0. 0.19409424] [0.79499855 0.55888524 0.13969828] [0.88128151 0.35691894 0.00390169]] spacegroup = 18 cell = [[8.0174, 0, 0], [0, 10.3088, 0], [0, 0, 3.8749]] ========================================= Step Time Energy fmax BFGS: 0 16:37:25 -155.458362 12.490261 BFGS: 1 16:37:26 -157.328779 7.808434 BFGS: 2 16:37:26 -158.789734 8.326252 BFGS: 3 16:37:27 -160.674189 2.495436 BFGS: 4 16:37:28 -159.381654 23.445863 BFGS: 5 16:37:29 -160.751401 8.926114 BFGS: 6 16:37:29 -161.784191 11.174390 BFGS: 7 16:37:30 -163.089259 2.934036 BFGS: 8 16:37:31 -163.837341 5.820109 BFGS: 9 16:37:32 -164.367442 6.298698 BFGS: 10 16:37:33 -164.367948 4.903073 BFGS: 11 16:37:34 -164.773037 1.881914 BFGS: 12 16:37:34 -164.907359 2.025264 BFGS: 13 16:37:35 -165.068312 0.990525 BFGS: 14 16:37:36 -165.232844 1.084316 BFGS: 15 16:37:36 -165.368264 0.958988 BFGS: 16 16:37:37 -165.477343 0.705171 BFGS: 17 16:37:38 -165.573087 0.465999 BFGS: 18 16:37:39 -165.642161 0.406095 BFGS: 19 16:37:39 -165.709858 0.457117 BFGS: 20 16:37:40 -165.762830 0.578047 BFGS: 21 16:37:40 -165.847918 0.838060 BFGS: 22 16:37:41 -165.888113 0.595999 BFGS: 23 16:37:41 -165.931706 0.572971 BFGS: 24 16:37:42 -165.962494 0.397402 BFGS: 25 16:37:43 -165.999834 0.463327 BFGS: 26 16:37:43 -165.946276 0.287018 BFGS: 27 16:37:44 -165.974649 0.288139 BFGS: 28 16:37:45 -166.011019 0.310738 BFGS: 29 16:37:45 -166.038806 0.309358 BFGS: 30 16:37:46 -166.072050 0.379594 BFGS: 31 16:37:47 -166.098621 0.311738 BFGS: 32 16:37:48 -166.133640 0.299137 BFGS: 33 16:37:48 -166.163041 0.323957 BFGS: 34 16:37:49 -166.206034 0.415722 BFGS: 35 16:37:50 -166.253689 0.407083 BFGS: 36 16:37:50 -166.294980 0.396580 BFGS: 37 16:37:50 -166.331659 0.398769 BFGS: 38 16:37:51 -166.355732 0.442844 BFGS: 39 16:37:52 -166.385579 0.424882 BFGS: 40 16:37:52 -166.402445 0.474907 BFGS: 41 16:37:53 -166.420338 0.367244 BFGS: 42 16:37:53 -166.433381 0.442336 BFGS: 43 16:37:54 -166.450045 0.296614 BFGS: 44 16:37:55 -166.470207 0.328963 BFGS: 45 16:37:56 -166.489386 0.374704 BFGS: 46 16:37:56 -166.513448 0.391242 BFGS: 47 16:37:57 -166.543948 0.424010 BFGS: 48 16:37:58 -166.562296 0.440738 BFGS: 49 16:37:59 -166.587103 0.427600 BFGS: 50 16:37:59 -166.607300 0.414915 BFGS: 51 16:37:59 -166.631747 0.363400 BFGS: 52 16:38:00 -166.635377 0.368807 BFGS: 53 16:38:01 -166.656065 0.499693 BFGS: 54 16:38:01 -166.679093 0.488968 BFGS: 55 16:38:02 -166.705716 0.627983 BFGS: 56 16:38:02 -166.731890 0.467264 BFGS: 57 16:38:03 -166.767921 0.490164 BFGS: 58 16:38:04 -166.801806 0.653286 BFGS: 59 16:38:04 -166.849021 0.700001 BFGS: 60 16:38:05 -166.880202 0.680837 BFGS: 61 16:38:06 -166.902261 0.280906 BFGS: 62 16:38:07 -166.916323 0.221928 BFGS: 63 16:38:08 -166.936323 0.311595 BFGS: 64 16:38:09 -166.949134 0.258609 BFGS: 65 16:38:09 -166.987160 0.237594 BFGS: 66 16:38:10 -167.008222 0.269034 BFGS: 67 16:38:11 -167.033338 0.365324 BFGS: 68 16:38:12 -167.043529 0.425179 BFGS: 69 16:38:13 -167.071053 0.435081 BFGS: 70 16:38:14 -167.088764 0.493264 BFGS: 71 16:38:14 -167.127035 0.376121 BFGS: 72 16:38:15 -167.140606 0.356415 BFGS: 73 16:38:16 -167.157348 0.127589 BFGS: 74 16:38:16 -167.154790 0.123969 BFGS: 75 16:38:17 -167.165440 0.229841 BFGS: 76 16:38:18 -167.171556 0.314899 BFGS: 77 16:38:19 -167.176560 0.318847 BFGS: 78 16:38:19 -167.187958 0.214598 BFGS: 79 16:38:20 -167.214277 0.199467 BFGS: 80 16:38:21 -167.229430 0.265101 BFGS: 81 16:38:21 -167.244290 0.363307 BFGS: 82 16:38:22 -167.272063 0.301380 BFGS: 83 16:38:22 -167.287896 0.185289 BFGS: 84 16:38:23 -167.291094 0.353359 BFGS: 85 16:38:24 -167.299702 0.411181 BFGS: 86 16:38:24 -167.393576 0.432012 BFGS: 87 16:38:25 -167.403634 0.590636 BFGS: 88 16:38:25 -167.410650 1.185881 BFGS: 89 16:38:26 -167.437042 0.385842 BFGS: 90 16:38:27 -167.469000 0.333165 BFGS: 91 16:38:28 -167.492633 0.583843 BFGS: 92 16:38:28 -167.512632 0.675811 BFGS: 93 16:38:29 -167.539397 0.592176 BFGS: 94 16:38:30 -167.558437 0.451372 BFGS: 95 16:38:30 -167.572254 0.466996 BFGS: 96 16:38:31 -167.595050 0.416638 BFGS: 97 16:38:31 -167.630444 0.537159 BFGS: 98 16:38:32 -167.714855 0.788678 BFGS: 99 16:38:33 -167.666550 1.860566 BFGS: 100 16:38:34 -167.738470 0.454725 BFGS: 101 16:38:34 -167.777268 0.492255 BFGS: 102 16:38:35 -167.804607 0.450275 BFGS: 103 16:38:35 -167.824842 0.363027 BFGS: 104 16:38:36 -167.838243 0.300554 BFGS: 105 16:38:36 -167.846035 0.303340 BFGS: 106 16:38:37 -167.859241 0.472222 BFGS: 107 16:38:37 -167.868908 0.389596 BFGS: 108 16:38:38 -167.877783 0.282341 BFGS: 109 16:38:38 -167.888064 0.207608 BFGS: 110 16:38:39 -167.898561 0.314036 BFGS: 111 16:38:40 -167.905964 0.385501 BFGS: 112 16:38:40 -167.914528 0.198497 BFGS: 113 16:38:41 -167.920963 0.197778 BFGS: 114 16:38:41 -167.925199 0.182374 BFGS: 115 16:38:42 -167.928195 0.174644 BFGS: 116 16:38:42 -167.931235 0.182443 BFGS: 117 16:38:43 -167.935659 0.124386 BFGS: 118 16:38:44 -167.941539 0.113093 BFGS: 119 16:38:44 -167.947328 0.135264 BFGS: 120 16:38:45 -167.951679 0.174595 BFGS: 121 16:38:45 -167.955294 0.164792 BFGS: 122 16:38:46 -167.959103 0.115613 BFGS: 123 16:38:46 -167.967332 0.066881 BFGS: 124 16:38:47 -167.969007 0.070119 BFGS: 125 16:38:48 -167.970406 0.075460 BFGS: 126 16:38:48 -167.971345 0.061417 BFGS: 127 16:38:49 -167.972584 0.059311 BFGS: 128 16:38:49 -167.973770 0.081393 BFGS: 129 16:38:50 -167.975098 0.131007 BFGS: 130 16:38:51 -167.973833 0.123071 BFGS: 131 16:38:51 -167.974556 0.076527 BFGS: 132 16:38:52 -167.975090 0.052113 BFGS: 133 16:38:53 -167.975531 0.059391 BFGS: 134 16:38:53 -167.976028 0.053966 BFGS: 135 16:38:54 -167.976500 0.059781 BFGS: 136 16:38:54 -167.976852 0.047768 BFGS: 137 16:38:55 -167.977128 0.029542 BFGS: 138 16:38:56 -167.977287 0.021306 BFGS: 139 16:38:57 -167.977452 0.023388 BFGS: 140 16:38:58 -167.977649 0.031249 BFGS: 141 16:38:59 -167.977976 0.040196 BFGS: 142 16:38:59 -167.978366 0.054849 BFGS: 143 16:39:00 -167.978699 0.060622 BFGS: 144 16:39:01 -167.978840 0.050114 BFGS: 145 16:39:01 -167.978875 0.031353 BFGS: 146 16:39:02 -167.978888 0.019596 BFGS: 147 16:39:03 -167.978901 0.013875 BFGS: 148 16:39:03 -167.978918 0.014542 BFGS: 149 16:39:03 -167.978937 0.014663 BFGS: 150 16:39:04 -167.978960 0.014715 BFGS: 151 16:39:05 -167.978985 0.014587 BFGS: 152 16:39:05 -167.979013 0.014905 BFGS: 153 16:39:06 -167.979050 0.025164 BFGS: 154 16:39:06 -167.979108 0.033686 BFGS: 155 16:39:07 -167.979188 0.035391 BFGS: 156 16:39:08 -167.979267 0.024361 BFGS: 157 16:39:08 -167.979312 0.013126 BFGS: 158 16:39:09 -167.979333 0.013646 BFGS: 159 16:39:09 -167.979353 0.014029 BFGS: 160 16:39:10 -167.979393 0.014456 BFGS: 161 16:39:10 -167.979467 0.015752 BFGS: 162 16:39:11 -167.979574 0.023134 BFGS: 163 16:39:11 -167.979671 0.021608 BFGS: 164 16:39:11 -167.979725 0.012298 BFGS: 165 16:39:12 -167.979745 0.010843 BFGS: 166 16:39:12 -167.979757 0.010261 BFGS: 167 16:39:13 -167.979770 0.011102 BFGS: 168 16:39:14 -167.979791 0.016397 BFGS: 169 16:39:14 -167.979833 0.022489 BFGS: 170 16:39:15 -167.979932 0.030736 BFGS: 171 16:39:15 -167.980159 0.041440 BFGS: 172 16:39:16 -167.979894 0.049178 BFGS: 173 16:39:16 -167.980279 0.050633 BFGS: 174 16:39:17 -167.980675 0.048264 BFGS: 175 16:39:18 -167.981056 0.041236 BFGS: 176 16:39:18 -167.981382 0.030478 BFGS: 177 16:39:19 -167.981596 0.013836 BFGS: 178 16:39:19 -167.981627 0.007072 BFGS: 179 16:39:20 -167.981633 0.007675 BFGS: 180 16:39:21 -167.981643 0.009889 BFGS: 181 16:39:21 -167.981664 0.016620 BFGS: 182 16:39:22 -167.981735 0.028572 BFGS: 183 16:39:22 -167.981873 0.042426 BFGS: 184 16:39:23 -167.982128 0.041839 BFGS: 185 16:39:23 -167.989131 0.027318 BFGS: 186 16:39:24 -167.989305 0.016377 BFGS: 187 16:39:25 -167.989409 0.008312 BFGS: 188 16:39:25 -167.990572 0.002494 BFGS: 189 16:39:26 -167.990574 0.002138 BFGS: 190 16:39:27 -167.990572 0.000786 BFGS: 191 16:39:27 -167.990571 0.000698 BFGS: 192 16:39:28 -167.990571 0.000722 BFGS: 193 16:39:28 -167.990571 0.000719 BFGS: 194 16:39:29 -167.990571 0.000708 BFGS: 195 16:39:29 -167.990571 0.000706 BFGS: 196 16:39:30 -167.990572 0.000696 BFGS: 197 16:39:30 -167.990572 0.000696 BFGS: 198 16:39:31 -167.990572 0.000694 BFGS: 199 16:39:32 -167.990572 0.000696 BFGS: 200 16:39:32 -167.990572 0.000745 BFGS: 201 16:39:33 -167.990572 0.000850 BFGS: 202 16:39:33 -167.990573 0.000997 BFGS: 203 16:39:34 -167.990574 0.001205 BFGS: 204 16:39:35 -167.990576 0.001651 BFGS: 205 16:39:35 -167.990579 0.002258 BFGS: 206 16:39:36 -167.990585 0.002764 BFGS: 207 16:39:36 -167.990594 0.002580 BFGS: 208 16:39:37 -167.990599 0.001395 BFGS: 209 16:39:38 -167.990599 0.000350 BFGS: 210 16:39:39 -167.990598 0.000080 BFGS: 211 16:39:39 -167.990598 0.000025 BFGS: 212 16:39:40 -167.990598 0.000010 BFGS: 213 16:39:40 -167.990598 0.000002 BFGS: 214 16:39:41 -167.990598 0.000000 BFGS: 215 16:39:42 -167.990598 0.000000 BFGS: 216 16:39:43 -167.990598 0.000000 BFGS: 217 16:39:43 -167.990598 0.000000 BFGS: 218 16:39:44 -167.990598 0.000000 BFGS: 219 16:39:45 -167.990598 0.000000 BFGS: 220 16:39:45 -167.990598 0.000000 BFGS: 221 16:39:46 -167.990598 0.000000 BFGS: 222 16:39:47 -167.990598 0.000000 BFGS: 223 16:39:48 -167.990598 0.000000 BFGS: 224 16:39:48 -167.990598 0.000000 BFGS: 225 16:39:49 -167.990598 0.000000 BFGS: 226 16:39:50 -167.990598 0.000000 BFGS: 227 16:39:50 -167.990598 0.000000 BFGS: 228 16:39:51 -167.990598 0.000000 Minimization converged after 228 steps. Maximum force component: 5.5763881846789874e-09 eV/Angstrom Maximum stress component: 3.41410978161854e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.90493761 0.49077201 0.28930003] [0.09506239 0.50922799 0.28930003] [0.59506239 0.99077201 0.71069997] [0.40493761 0.00922799 0.71069997] [0.90100928 0.01419636 0.09981916] [0.09899072 0.98580364 0.09981916] [0.59899072 0.51419636 0.90018084] [0.40100928 0.48580364 0.90018084] [0.48154872 0.25021225 0.99384692] [0.51845128 0.74978775 0.99384692] [0.01845128 0.75021225 0.00615308] [0.98154872 0.24978775 0.00615308] [0.40466713 0.35654233 0.38225266] [0.59533287 0.64345767 0.38225266] [0.09533287 0.85654233 0.61774734] [0.90466713 0.14345767 0.61774734] [0.65660705 0.37204933 0.2515235 ] [0.34339295 0.62795067 0.2515235 ] [0.84339295 0.87204933 0.7484765 ] [0.15660705 0.12795067 0.7484765 ] [0.57966862 0.21291947 0.4905416 ] [0.42033138 0.78708053 0.4905416 ] [0.92033138 0.71291947 0.5094584 ] [0.07966862 0.28708053 0.5094584 ] [0.51070371 0.3028494 0.25624982] [0.48929629 0.6971506 0.25624982] [0.98929629 0.8028494 0.74375018] [0.01070371 0.1971506 0.74375018] [0. 0. 0.27249896] [0.5 0.5 0.72750104] [0.8074428 0.5987454 0.38320753] [0.1925572 0.4012546 0.38320753] [0.6925572 0.0987454 0.61679247] [0.3074428 0.9012546 0.61679247] [0.84901953 0.36621714 0.19072673] [0.15098047 0.63378286 0.19072673] [0.65098047 0.86621714 0.80927327] [0.34901953 0.13378286 0.80927327]] cellpar = Cell([7.693878979078698, 9.806168289555654, 3.54087576411299]) forces = [[-2.16830619e-09 3.43314569e-09 7.77060139e-10] [ 2.16830619e-09 -3.43314569e-09 7.77060139e-10] [ 2.16830619e-09 3.43314569e-09 -7.77060139e-10] [-2.16830619e-09 -3.43314569e-09 -7.77060139e-10] [-1.60336882e-09 -1.34174823e-11 -5.36046312e-10] [ 1.60336882e-09 1.34174823e-11 -5.36046312e-10] [ 1.60336882e-09 -1.34174823e-11 5.36046312e-10] [-1.60336882e-09 1.34174823e-11 5.36046312e-10] [-7.70829426e-10 -1.67848452e-10 9.50072618e-10] [ 7.70829426e-10 1.67848452e-10 9.50072618e-10] [ 7.70829426e-10 -1.67848452e-10 -9.50072618e-10] [-7.70829426e-10 1.67848452e-10 -9.50072618e-10] [-2.00489950e-09 5.15656084e-10 -4.31126342e-11] [ 2.00489950e-09 -5.15656084e-10 -4.31126342e-11] [ 2.00489950e-09 5.15656084e-10 4.31126342e-11] [-2.00489950e-09 -5.15656084e-10 4.31126342e-11] [-3.65679295e-10 1.03075551e-09 3.88885638e-10] [ 3.65679295e-10 -1.03075551e-09 3.88885638e-10] [ 3.65679295e-10 1.03075551e-09 -3.88885638e-10] [-3.65679295e-10 -1.03075551e-09 -3.88885638e-10] [ 1.41864396e-09 -1.29312835e-09 -9.15538500e-10] [-1.41864396e-09 1.29312835e-09 -9.15538500e-10] [-1.41864396e-09 -1.29312835e-09 9.15538500e-10] [ 1.41864396e-09 1.29312835e-09 9.15538500e-10] [-1.24365917e-09 -5.57638818e-09 1.14163817e-09] [ 1.24365917e-09 5.57638818e-09 1.14163817e-09] [ 1.24365917e-09 -5.57638818e-09 -1.14163817e-09] [-1.24365917e-09 5.57638818e-09 -1.14163817e-09] [ 0.00000000e+00 0.00000000e+00 1.24451207e-09] [ 0.00000000e+00 0.00000000e+00 -1.24451207e-09] [ 2.03187851e-09 2.11888632e-09 1.04147428e-09] [-2.03187851e-09 -2.11888632e-09 1.04147428e-09] [-2.03187851e-09 2.11888632e-09 -1.04147428e-09] [ 2.03187851e-09 -2.11888632e-09 -1.04147428e-09] [ 3.85224327e-09 -2.21315295e-09 -1.73172031e-09] [-3.85224327e-09 2.21315295e-09 -1.73172031e-09] [-3.85224327e-09 -2.21315295e-09 1.73172031e-09] [ 3.85224327e-09 2.21315295e-09 1.73172031e-09]] stress = [-3.41410978e-11 -4.23528521e-12 4.36415814e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.376037109147364 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0