element(s): ['C', 'O'] AFLOW prototype label: AB2_hR24_167_be_cf Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.452872', '1.238021', '0.090834503', '0.5013467', '0.9033208', '0.33384816', '0.40595566'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'O', 'O'] representative atom coordinates = [[0. 0. 0. ] [0.2513467 0. 0.25 ] [0. 0. 0.0908345 ] [0.35561259 0.14175255 0.54770821]] spacegroup = 167 cell = [[10.4529, 0, 0], [-5.22645, 9.0524769432184, 0], [0, 0, 12.9409]] ========================================= Step Time Energy fmax BFGS: 0 14:16:34 -266.600824 68.512695 BFGS: 1 14:16:34 -414.047266 37.375150 BFGS: 2 14:16:34 -423.562554 15.876517 BFGS: 3 14:16:35 -432.940163 15.686445 BFGS: 4 14:16:36 -425.404280 56.639277 BFGS: 5 14:16:37 -430.094180 23.180347 BFGS: 6 14:16:38 -427.777444 15.867082 BFGS: 7 14:16:38 -435.660008 6.737762 BFGS: 8 14:16:39 -435.009701 13.407298 BFGS: 9 14:16:39 -436.350126 1.170145 BFGS: 10 14:16:40 -436.359691 0.107816 BFGS: 11 14:16:41 -436.360160 0.084047 BFGS: 12 14:16:42 -436.361425 0.197476 BFGS: 13 14:16:43 -436.364786 0.474191 BFGS: 14 14:16:43 -436.372881 0.883000 BFGS: 15 14:16:44 -436.381599 1.121623 BFGS: 16 14:16:44 -436.391168 1.279616 BFGS: 17 14:16:45 -436.401363 1.392380 BFGS: 18 14:16:46 -436.412001 1.476241 BFGS: 19 14:16:46 -436.422958 1.539759 BFGS: 20 14:16:47 -436.434143 1.587959 BFGS: 21 14:16:47 -436.445491 1.624062 BFGS: 22 14:16:48 -436.456948 1.650286 BFGS: 23 14:16:48 -436.468471 1.668251 BFGS: 24 14:16:49 -436.480024 1.679198 BFGS: 25 14:16:50 -436.491572 1.684107 BFGS: 26 14:16:50 -436.503088 1.683772 BFGS: 27 14:16:51 -436.514545 1.678842 BFGS: 28 14:16:51 -436.525921 1.669857 BFGS: 29 14:16:52 -436.537194 1.657262 BFGS: 30 14:16:53 -436.548347 1.641431 BFGS: 31 14:16:53 -436.559362 1.622678 BFGS: 32 14:16:54 -436.570224 1.601265 BFGS: 33 14:16:54 -436.580918 1.577419 BFGS: 34 14:16:55 -436.591433 1.551332 BFGS: 35 14:16:56 -436.601756 1.523175 BFGS: 36 14:16:56 -436.611877 1.493097 BFGS: 37 14:16:57 -436.621785 1.461236 BFGS: 38 14:16:58 -436.631471 1.427717 BFGS: 39 14:16:59 -436.640927 1.392662 BFGS: 40 14:17:00 -436.650143 1.356188 BFGS: 41 14:17:00 -436.659114 1.318408 BFGS: 42 14:17:00 -436.667832 1.279437 BFGS: 43 14:17:01 -436.676291 1.239392 BFGS: 44 14:17:01 -436.684486 1.198391 BFGS: 45 14:17:01 -436.692412 1.156554 BFGS: 46 14:17:01 -436.700065 1.114008 BFGS: 47 14:17:01 -436.707442 1.070879 BFGS: 48 14:17:02 -436.714541 1.027301 BFGS: 49 14:17:02 -436.721361 0.983408 BFGS: 50 14:17:03 -436.727900 0.939340 BFGS: 51 14:17:03 -436.734160 0.895237 BFGS: 52 14:17:04 -436.740141 0.851243 BFGS: 53 14:17:04 -436.745846 0.807504 BFGS: 54 14:17:05 -436.751278 0.764165 BFGS: 55 14:17:05 -436.756441 0.721374 BFGS: 56 14:17:06 -436.761341 0.679274 BFGS: 57 14:17:06 -436.765984 0.638009 BFGS: 58 14:17:06 -436.770377 0.597721 BFGS: 59 14:17:07 -436.774529 0.558547 BFGS: 60 14:17:08 -436.778449 0.520619 BFGS: 61 14:17:08 -436.782148 0.484067 BFGS: 62 14:17:08 -436.785638 0.449010 BFGS: 63 14:17:08 -436.788934 0.415563 BFGS: 64 14:17:09 -436.792049 0.383830 BFGS: 65 14:17:09 -436.795000 0.353934 BFGS: 66 14:17:09 -436.797805 0.325859 BFGS: 67 14:17:10 -436.800485 0.299794 BFGS: 68 14:17:10 -436.803061 0.275731 BFGS: 69 14:17:10 -436.805557 0.253715 BFGS: 70 14:17:11 -436.807999 0.242765 BFGS: 71 14:17:11 -436.810414 0.240173 BFGS: 72 14:17:11 -436.812833 0.239151 BFGS: 73 14:17:12 -436.815284 0.239584 BFGS: 74 14:17:12 -436.817798 0.241342 BFGS: 75 14:17:12 -436.820407 0.244271 BFGS: 76 14:17:12 -436.823141 0.248203 BFGS: 77 14:17:13 -436.826027 0.252948 BFGS: 78 14:17:13 -436.829095 0.258299 BFGS: 79 14:17:13 -436.832368 0.264031 BFGS: 80 14:17:13 -436.835870 0.269898 BFGS: 81 14:17:14 -436.839623 0.275631 BFGS: 82 14:17:14 -436.843644 0.280940 BFGS: 83 14:17:14 -436.847952 0.285508 BFGS: 84 14:17:15 -436.852560 0.288986 BFGS: 85 14:17:15 -436.857482 0.290994 BFGS: 86 14:17:15 -436.862728 0.291116 BFGS: 87 14:17:16 -436.868305 0.288892 BFGS: 88 14:17:16 -436.874219 0.283820 BFGS: 89 14:17:16 -436.880471 0.275350 BFGS: 90 14:17:16 -436.887057 0.262884 BFGS: 91 14:17:16 -436.893964 0.245786 BFGS: 92 14:17:16 -436.901173 0.223391 BFGS: 93 14:17:16 -436.908651 0.195044 BFGS: 94 14:17:17 -436.916353 0.160207 BFGS: 95 14:17:17 -436.924213 0.118818 BFGS: 96 14:17:17 -436.932148 0.137439 BFGS: 97 14:17:17 -436.940051 0.191452 BFGS: 98 14:17:17 -436.947796 0.253047 BFGS: 99 14:17:17 -436.955237 0.322593 BFGS: 100 14:17:17 -436.962216 0.400386 BFGS: 101 14:17:17 -436.968574 0.486657 BFGS: 102 14:17:17 -436.974176 0.581595 BFGS: 103 14:17:17 -436.978977 0.685350 BFGS: 104 14:17:17 -436.983265 0.797799 BFGS: 105 14:17:18 -436.987631 0.863386 BFGS: 106 14:17:18 -436.995938 0.810437 BFGS: 107 14:17:18 -437.004580 0.582736 BFGS: 108 14:17:18 -437.008712 0.360039 BFGS: 109 14:17:19 -437.010980 0.171420 BFGS: 110 14:17:19 -437.012169 0.038889 BFGS: 111 14:17:19 -437.012732 0.043293 BFGS: 112 14:17:19 -437.012939 0.063125 BFGS: 113 14:17:20 -437.013033 0.049242 BFGS: 114 14:17:20 -437.013137 0.015552 BFGS: 115 14:17:20 -437.013166 0.020965 BFGS: 116 14:17:21 -437.013181 0.019227 BFGS: 117 14:17:21 -437.013204 0.023512 BFGS: 118 14:17:21 -437.013263 0.026878 BFGS: 119 14:17:21 -437.013391 0.044081 BFGS: 120 14:17:21 -437.013625 0.074890 BFGS: 121 14:17:22 -437.013885 0.074250 BFGS: 122 14:17:22 -437.014017 0.037703 BFGS: 123 14:17:22 -437.014042 0.008853 BFGS: 124 14:17:23 -437.014044 0.000598 BFGS: 125 14:17:23 -437.014044 0.000522 BFGS: 126 14:17:23 -437.014044 0.000567 BFGS: 127 14:17:23 -437.014044 0.000712 BFGS: 128 14:17:23 -437.014044 0.001424 BFGS: 129 14:17:23 -437.014044 0.002935 BFGS: 130 14:17:23 -437.014045 0.005286 BFGS: 131 14:17:24 -437.014047 0.008779 BFGS: 132 14:17:24 -437.014052 0.013077 BFGS: 133 14:17:24 -437.014060 0.015893 BFGS: 134 14:17:24 -437.014070 0.013016 BFGS: 135 14:17:24 -437.014075 0.005708 BFGS: 136 14:17:24 -437.014075 0.001047 BFGS: 137 14:17:24 -437.014075 0.000050 BFGS: 138 14:17:24 -437.014075 0.000003 BFGS: 139 14:17:24 -437.014075 0.000002 BFGS: 140 14:17:24 -437.014075 0.000001 BFGS: 141 14:17:24 -437.014075 0.000000 BFGS: 142 14:17:25 -437.014075 0.000000 Minimization converged after 142 steps. Maximum force component: 1.3106825677151786e-09 eV/Angstrom Maximum stress component: 2.7354637744859012e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[9.39611694e-33 0.00000000e+00 0.00000000e+00] [1.00000000e+00 1.00000000e+00 5.00000000e-01] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [2.48077526e-01 0.00000000e+00 2.50000000e-01] [1.00000000e+00 2.48077526e-01 2.50000000e-01] [7.51922474e-01 7.51922474e-01 2.50000000e-01] [9.14744193e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.81410859e-01 5.83333333e-01] [4.18589141e-01 8.52558075e-02 5.83333333e-01] [5.81410859e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.14744193e-01 9.16666667e-01] [8.52558075e-02 4.18589141e-01 9.16666667e-01] [7.51922474e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.51922474e-01 7.50000000e-01] [2.48077526e-01 2.48077526e-01 7.50000000e-01] [4.18589141e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.52558075e-02 8.33333333e-02] [9.14744193e-01 5.81410859e-01 8.33333333e-02] [8.52558075e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.18589141e-01 4.16666667e-01] [5.81410859e-01 9.14744193e-01 4.16666667e-01] [0.00000000e+00 0.00000000e+00 1.02175110e-01] [1.00000000e+00 1.00000000e+00 3.97824890e-01] [6.66666667e-01 3.33333333e-01 4.35508444e-01] [6.66666667e-01 3.33333333e-01 7.31158223e-01] [3.33333333e-01 6.66666667e-01 7.68841777e-01] [3.33333333e-01 6.66666667e-01 6.44915564e-02] [1.00000000e+00 1.00000000e+00 8.97824890e-01] [1.07267724e-17 0.00000000e+00 6.02175110e-01] [6.66666667e-01 3.33333333e-01 2.31158223e-01] [6.66666667e-01 3.33333333e-01 9.35508444e-01] [3.33333333e-01 6.66666667e-01 5.64491556e-01] [3.33333333e-01 6.66666667e-01 2.68841777e-01] [3.51455118e-01 1.52451315e-01 5.42479484e-01] [8.47548685e-01 1.99003804e-01 5.42479484e-01] [8.00996196e-01 6.48544882e-01 5.42479484e-01] [1.52451315e-01 3.51455118e-01 9.57520516e-01] [1.99003804e-01 8.47548685e-01 9.57520516e-01] [6.48544882e-01 8.00996196e-01 9.57520516e-01] [1.81217849e-02 4.85784648e-01 8.75812817e-01] [5.14215352e-01 5.32337137e-01 8.75812817e-01] [4.67662863e-01 9.81878215e-01 8.75812817e-01] [8.19117981e-01 6.84788452e-01 2.90853850e-01] [8.65670470e-01 1.80882019e-01 2.90853850e-01] [3.15211548e-01 1.34329530e-01 2.90853850e-01] [6.84788452e-01 8.19117981e-01 2.09146150e-01] [1.80882019e-01 8.65670470e-01 2.09146150e-01] [1.34329530e-01 3.15211548e-01 2.09146150e-01] [4.85784648e-01 1.81217849e-02 6.24187183e-01] [5.32337137e-01 5.14215352e-01 6.24187183e-01] [9.81878215e-01 4.67662863e-01 6.24187183e-01] [6.48544882e-01 8.47548685e-01 4.57520516e-01] [1.52451315e-01 8.00996196e-01 4.57520516e-01] [1.99003804e-01 3.51455118e-01 4.57520516e-01] [8.47548685e-01 6.48544882e-01 4.24794837e-02] [8.00996196e-01 1.52451315e-01 4.24794837e-02] [3.51455118e-01 1.99003804e-01 4.24794837e-02] [3.15211548e-01 1.80882019e-01 7.90853850e-01] [8.19117981e-01 1.34329530e-01 7.90853850e-01] [8.65670470e-01 6.84788452e-01 7.90853850e-01] [5.14215352e-01 9.81878215e-01 3.75812817e-01] [4.67662863e-01 4.85784648e-01 3.75812817e-01] [1.81217849e-02 5.32337137e-01 3.75812817e-01] [9.81878215e-01 5.14215352e-01 1.24187183e-01] [4.85784648e-01 4.67662863e-01 1.24187183e-01] [5.32337137e-01 1.81217849e-02 1.24187183e-01] [1.80882019e-01 3.15211548e-01 7.09146150e-01] [1.34329530e-01 8.19117981e-01 7.09146150e-01] [6.84788452e-01 8.65670470e-01 7.09146150e-01]] cellpar = Cell([[9.83820398148689, 7.828062346971867e-19, -7.315853254098102e-17], [-4.919101990743445, 8.52013457558083, -7.109790199434046e-17], [-9.052026093827353e-17, 1.5180569820000436e-15, 12.220721116341855]]) forces = [[-2.15582625e-31 -3.73400060e-31 6.32212564e-48] [-7.54539187e-31 5.60100089e-31 1.37108610e-28] [ 8.62330500e-31 -3.73400060e-31 2.91355796e-28] [-2.15582625e-31 -1.86700030e-31 2.05662915e-28] [-2.15582625e-31 -3.73400060e-31 6.32212564e-48] [-7.54539187e-31 5.60100089e-31 1.37108610e-28] [ 5.16176275e-11 1.83339140e-28 -3.58129459e-28] [-2.58088138e-11 4.47021767e-11 -2.70194456e-28] [-2.58088138e-11 -4.47021767e-11 7.34368855e-28] [ 5.16176275e-11 1.95287942e-28 -7.74852734e-29] [-2.58088138e-11 4.47021767e-11 -2.68052134e-28] [-2.58088138e-11 -4.47021767e-11 8.48447503e-28] [ 5.16176275e-11 5.19023191e-29 -3.66698747e-28] [-2.58088138e-11 4.47021767e-11 -3.38748761e-28] [-2.58088138e-11 -4.47021767e-11 7.22586084e-28] [-5.16176275e-11 -4.10711149e-30 3.15283018e-28] [ 2.58088138e-11 -4.47021767e-11 5.10134523e-28] [ 2.58088138e-11 4.47021767e-11 -8.93971846e-28] [-5.16176275e-11 4.36880961e-29 2.16736205e-28] [ 2.58088138e-11 -4.47021767e-11 2.35917303e-28] [ 2.58088138e-11 4.47021767e-11 -8.76833270e-28] [-5.16176275e-11 -4.10711149e-30 2.63867290e-28] [ 2.58088138e-11 -4.47021767e-11 4.92995947e-28] [ 2.58088138e-11 4.47021767e-11 -8.93971846e-28] [ 9.35109405e-27 -1.56822609e-25 -1.26246244e-09] [-9.35125574e-27 1.56823075e-25 1.26246244e-09] [ 9.35114795e-27 -1.56822795e-25 -1.26246244e-09] [-9.35125574e-27 1.56823075e-25 1.26246244e-09] [ 9.35114795e-27 -1.56822889e-25 -1.26246244e-09] [-9.35101321e-27 1.56822935e-25 1.26246244e-09] [-9.35141743e-27 1.56822982e-25 1.26246244e-09] [ 9.35109405e-27 -1.56822982e-25 -1.26246244e-09] [-9.35116479e-27 1.56822889e-25 1.26246244e-09] [ 9.35109405e-27 -1.56822982e-25 -1.26246244e-09] [-9.35152522e-27 1.56823309e-25 1.26246244e-09] [ 9.35093237e-27 -1.56822889e-25 -1.26246244e-09] [-1.13657254e-09 6.52763750e-10 -5.76998711e-10] [ 2.97627950e-12 -1.31068257e-09 -5.76998711e-10] [ 1.13359626e-09 6.57918818e-10 -5.76998711e-10] [ 1.13359626e-09 -6.57918818e-10 5.76998711e-10] [-1.13657254e-09 -6.52763750e-10 5.76998711e-10] [ 2.97627950e-12 1.31068257e-09 5.76998711e-10] [-1.13657254e-09 6.52763750e-10 -5.76998711e-10] [ 2.97627950e-12 -1.31068257e-09 -5.76998711e-10] [ 1.13359626e-09 6.57918818e-10 -5.76998711e-10] [ 1.13359626e-09 -6.57918818e-10 5.76998711e-10] [-1.13657254e-09 -6.52763750e-10 5.76998711e-10] [ 2.97627950e-12 1.31068257e-09 5.76998711e-10] [-1.13657254e-09 6.52763750e-10 -5.76998711e-10] [ 2.97627950e-12 -1.31068257e-09 -5.76998711e-10] [ 1.13359626e-09 6.57918818e-10 -5.76998711e-10] [ 1.13359626e-09 -6.57918818e-10 5.76998711e-10] [-1.13657254e-09 -6.52763750e-10 5.76998711e-10] [ 2.97627950e-12 1.31068257e-09 5.76998711e-10] [ 1.13657254e-09 -6.52763750e-10 5.76998711e-10] [-2.97627950e-12 1.31068257e-09 5.76998711e-10] [-1.13359626e-09 -6.57918818e-10 5.76998711e-10] [-1.13359626e-09 6.57918818e-10 -5.76998711e-10] [ 1.13657254e-09 6.52763750e-10 -5.76998711e-10] [-2.97627950e-12 -1.31068257e-09 -5.76998711e-10] [ 1.13657254e-09 -6.52763750e-10 5.76998711e-10] [-2.97627950e-12 1.31068257e-09 5.76998711e-10] [-1.13359626e-09 -6.57918818e-10 5.76998711e-10] [-1.13359626e-09 6.57918818e-10 -5.76998711e-10] [ 1.13657254e-09 6.52763750e-10 -5.76998711e-10] [-2.97627950e-12 -1.31068257e-09 -5.76998711e-10] [ 1.13657254e-09 -6.52763750e-10 5.76998711e-10] [-2.97627950e-12 1.31068257e-09 5.76998711e-10] [-1.13359626e-09 -6.57918818e-10 5.76998711e-10] [-1.13359626e-09 6.57918818e-10 -5.76998711e-10] [ 1.13657254e-09 6.52763750e-10 -5.76998711e-10] [-2.97627950e-12 -1.31068257e-09 -5.76998711e-10]] stress = [-2.73546377e-11 -2.73546377e-11 7.02555468e-12 5.98485858e-27 7.14984257e-28 -2.06348493e-26] energy per atom = -5.962173531164016 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0