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 13:26:55 -266.600824 68.5127 BFGS: 1 13:26:56 -414.047266 37.3752 BFGS: 2 13:26:56 -423.562554 15.8765 BFGS: 3 13:26:56 -432.940163 15.6864 BFGS: 4 13:26:56 -425.404280 56.6393 BFGS: 5 13:26:56 -430.094180 23.1803 BFGS: 6 13:26:56 -427.777444 15.8671 BFGS: 7 13:26:56 -435.660008 6.7378 BFGS: 8 13:26:57 -435.009701 13.4073 BFGS: 9 13:26:57 -436.350126 1.1701 BFGS: 10 13:26:57 -436.359691 0.1078 BFGS: 11 13:26:58 -436.360160 0.0840 BFGS: 12 13:26:58 -436.361425 0.1975 BFGS: 13 13:26:58 -436.364786 0.4742 BFGS: 14 13:26:58 -436.372881 0.8830 BFGS: 15 13:26:59 -436.381599 1.1216 BFGS: 16 13:26:59 -436.391168 1.2796 BFGS: 17 13:26:59 -436.401363 1.3924 BFGS: 18 13:27:00 -436.412001 1.4762 BFGS: 19 13:27:00 -436.422958 1.5398 BFGS: 20 13:27:00 -436.434143 1.5880 BFGS: 21 13:27:00 -436.445491 1.6241 BFGS: 22 13:27:01 -436.456948 1.6503 BFGS: 23 13:27:01 -436.468471 1.6683 BFGS: 24 13:27:01 -436.480024 1.6792 BFGS: 25 13:27:01 -436.491572 1.6841 BFGS: 26 13:27:01 -436.503088 1.6838 BFGS: 27 13:27:02 -436.514545 1.6788 BFGS: 28 13:27:02 -436.525921 1.6699 BFGS: 29 13:27:02 -436.537194 1.6573 BFGS: 30 13:27:02 -436.548347 1.6414 BFGS: 31 13:27:02 -436.559362 1.6227 BFGS: 32 13:27:03 -436.570224 1.6013 BFGS: 33 13:27:03 -436.580918 1.5774 BFGS: 34 13:27:03 -436.591433 1.5513 BFGS: 35 13:27:03 -436.601756 1.5232 BFGS: 36 13:27:03 -436.611877 1.4931 BFGS: 37 13:27:04 -436.621785 1.4612 BFGS: 38 13:27:04 -436.631471 1.4277 BFGS: 39 13:27:04 -436.640927 1.3927 BFGS: 40 13:27:04 -436.650143 1.3562 BFGS: 41 13:27:04 -436.659114 1.3184 BFGS: 42 13:27:04 -436.667832 1.2794 BFGS: 43 13:27:05 -436.676291 1.2394 BFGS: 44 13:27:05 -436.684486 1.1984 BFGS: 45 13:27:05 -436.692412 1.1566 BFGS: 46 13:27:05 -436.700065 1.1140 BFGS: 47 13:27:05 -436.707442 1.0709 BFGS: 48 13:27:06 -436.714541 1.0273 BFGS: 49 13:27:06 -436.721361 0.9834 BFGS: 50 13:27:06 -436.727900 0.9393 BFGS: 51 13:27:06 -436.734160 0.8952 BFGS: 52 13:27:07 -436.740141 0.8512 BFGS: 53 13:27:07 -436.745846 0.8075 BFGS: 54 13:27:07 -436.751278 0.7642 BFGS: 55 13:27:07 -436.756441 0.7214 BFGS: 56 13:27:07 -436.761341 0.6793 BFGS: 57 13:27:08 -436.765984 0.6380 BFGS: 58 13:27:08 -436.770377 0.5977 BFGS: 59 13:27:08 -436.774529 0.5585 BFGS: 60 13:27:08 -436.778449 0.5206 BFGS: 61 13:27:09 -436.782148 0.4841 BFGS: 62 13:27:09 -436.785638 0.4490 BFGS: 63 13:27:09 -436.788934 0.4156 BFGS: 64 13:27:09 -436.792049 0.3838 BFGS: 65 13:27:10 -436.795000 0.3539 BFGS: 66 13:27:10 -436.797805 0.3259 BFGS: 67 13:27:10 -436.800485 0.2998 BFGS: 68 13:27:10 -436.803061 0.2757 BFGS: 69 13:27:11 -436.805557 0.2537 BFGS: 70 13:27:11 -436.807999 0.2428 BFGS: 71 13:27:11 -436.810414 0.2402 BFGS: 72 13:27:11 -436.812833 0.2392 BFGS: 73 13:27:11 -436.815284 0.2396 BFGS: 74 13:27:11 -436.817798 0.2413 BFGS: 75 13:27:12 -436.820407 0.2443 BFGS: 76 13:27:12 -436.823141 0.2482 BFGS: 77 13:27:12 -436.826027 0.2529 BFGS: 78 13:27:12 -436.829095 0.2583 BFGS: 79 13:27:12 -436.832368 0.2640 BFGS: 80 13:27:13 -436.835870 0.2699 BFGS: 81 13:27:13 -436.839623 0.2756 BFGS: 82 13:27:13 -436.843644 0.2809 BFGS: 83 13:27:13 -436.847952 0.2855 BFGS: 84 13:27:13 -436.852560 0.2890 BFGS: 85 13:27:14 -436.857482 0.2910 BFGS: 86 13:27:14 -436.862728 0.2911 BFGS: 87 13:27:14 -436.868305 0.2889 BFGS: 88 13:27:15 -436.874219 0.2838 BFGS: 89 13:27:15 -436.880471 0.2753 BFGS: 90 13:27:15 -436.887057 0.2629 BFGS: 91 13:27:16 -436.893964 0.2458 BFGS: 92 13:27:16 -436.901173 0.2234 BFGS: 93 13:27:16 -436.908651 0.1950 BFGS: 94 13:27:17 -436.916353 0.1602 BFGS: 95 13:27:17 -436.924213 0.1188 BFGS: 96 13:27:17 -436.932148 0.1374 BFGS: 97 13:27:18 -436.940051 0.1915 BFGS: 98 13:27:18 -436.947796 0.2530 BFGS: 99 13:27:18 -436.955237 0.3226 BFGS: 100 13:27:19 -436.962216 0.4004 BFGS: 101 13:27:19 -436.968574 0.4867 BFGS: 102 13:27:19 -436.974176 0.5816 BFGS: 103 13:27:19 -436.978977 0.6853 BFGS: 104 13:27:19 -436.983265 0.7978 BFGS: 105 13:27:20 -436.987631 0.8634 BFGS: 106 13:27:20 -436.995938 0.8104 BFGS: 107 13:27:20 -437.004580 0.5827 BFGS: 108 13:27:20 -437.008712 0.3600 BFGS: 109 13:27:20 -437.010980 0.1714 BFGS: 110 13:27:20 -437.012169 0.0389 BFGS: 111 13:27:20 -437.012732 0.0433 BFGS: 112 13:27:20 -437.012939 0.0631 BFGS: 113 13:27:21 -437.013033 0.0492 BFGS: 114 13:27:21 -437.013137 0.0156 BFGS: 115 13:27:21 -437.013166 0.0210 BFGS: 116 13:27:21 -437.013181 0.0192 BFGS: 117 13:27:21 -437.013204 0.0235 BFGS: 118 13:27:21 -437.013263 0.0269 BFGS: 119 13:27:21 -437.013391 0.0441 BFGS: 120 13:27:21 -437.013625 0.0749 BFGS: 121 13:27:21 -437.013885 0.0742 BFGS: 122 13:27:22 -437.014017 0.0377 BFGS: 123 13:27:22 -437.014042 0.0089 BFGS: 124 13:27:22 -437.014044 0.0006 BFGS: 125 13:27:22 -437.014044 0.0005 BFGS: 126 13:27:22 -437.014044 0.0006 BFGS: 127 13:27:22 -437.014044 0.0007 BFGS: 128 13:27:22 -437.014044 0.0014 BFGS: 129 13:27:23 -437.014044 0.0029 BFGS: 130 13:27:23 -437.014045 0.0053 BFGS: 131 13:27:23 -437.014047 0.0088 BFGS: 132 13:27:23 -437.014052 0.0131 BFGS: 133 13:27:23 -437.014060 0.0159 BFGS: 134 13:27:23 -437.014070 0.0130 BFGS: 135 13:27:23 -437.014075 0.0057 BFGS: 136 13:27:24 -437.014075 0.0010 BFGS: 137 13:27:24 -437.014075 0.0001 BFGS: 138 13:27:24 -437.014075 0.0000 BFGS: 139 13:27:24 -437.014075 0.0000 BFGS: 140 13:27:24 -437.014075 0.0000 BFGS: 141 13:27:24 -437.014075 0.0000 BFGS: 142 13:27:24 -437.014075 0.0000 Minimization converged after 142 steps. Maximum force component: 1.3118504968428546e-09 eV/Angstrom Maximum stress component: 2.7377340496769407e-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 = [[1.85834268e-32 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, 7.252707341895276e-18, -7.315853254096703e-17], [-4.919101990743445, 8.520134575580823, -7.109790199429916e-17], [-9.052026093822161e-17, 1.51805698200017e-15, 12.220721116341839]]) forces = [[-8.08434844e-32 -1.70316799e-44 -1.37108610e-28] [ 8.08434844e-32 -9.33500149e-32 6.85543049e-29] [-8.08434844e-32 -9.33500149e-32 1.19970034e-28] [-2.02108711e-31 9.33500149e-32 -6.85543049e-29] [-1.07791312e-31 -1.70316998e-44 -1.37108610e-28] [ 5.38956562e-32 -9.33500149e-32 6.85543049e-29] [ 5.16107232e-11 3.80473379e-29 -3.49508829e-28] [-2.58053616e-11 4.46961974e-11 -3.72976017e-28] [-2.58053616e-11 -4.46961974e-11 6.71069118e-28] [ 5.16107232e-11 8.58425455e-29 -3.75216694e-28] [-2.58053616e-11 4.46961974e-11 -3.64406729e-28] [-2.58053616e-11 -4.46961974e-11 7.92645893e-28] [ 5.16107232e-11 4.99961398e-29 -3.54864634e-28] [-2.58053616e-11 4.46961974e-11 -3.72976017e-28] [-2.58053616e-11 -4.46961974e-11 6.96776982e-28] [-5.16107232e-11 5.75430774e-29 3.62362761e-28] [ 2.58053616e-11 -4.46961974e-11 3.02279391e-28] [ 2.58053616e-11 4.46961974e-11 -7.22484847e-28] [-5.16107232e-11 -3.80473379e-29 3.28085609e-28] [ 2.58053616e-11 -4.46961974e-11 3.38698865e-28] [ 2.58053616e-11 4.46961974e-11 -8.42454880e-28] [-5.16107232e-11 5.75430774e-29 3.81643660e-28] [ 2.58053616e-11 -4.46961974e-11 2.95852424e-28] [ 2.58053616e-11 4.46961974e-11 -8.08177728e-28] [ 9.34997291e-27 -1.56804990e-25 -1.26231836e-09] [-9.34994596e-27 1.56804944e-25 1.26231836e-09] [ 9.34998638e-27 -1.56804990e-25 -1.26231836e-09] [-9.34993922e-27 1.56804932e-25 1.26231836e-09] [ 9.34999985e-27 -1.56805037e-25 -1.26231836e-09] [-9.35002091e-27 1.56804989e-25 1.26231836e-09] [-9.34997291e-27 1.56805084e-25 1.26231836e-09] [ 9.35002006e-27 -1.56804932e-25 -1.26231836e-09] [-9.34998638e-27 1.56805084e-25 1.26231836e-09] [ 9.34997291e-27 -1.56804990e-25 -1.26231836e-09] [-9.35001333e-27 1.56805060e-25 1.26231836e-09] [ 9.34994596e-27 -1.56804990e-25 -1.26231836e-09] [-1.13758680e-09 6.53342862e-10 -5.77502429e-10] [ 2.98188311e-12 -1.31185050e-09 -5.77502429e-10] [ 1.13460491e-09 6.58507635e-10 -5.77502429e-10] [ 1.13460491e-09 -6.58507635e-10 5.77502429e-10] [-1.13758680e-09 -6.53342862e-10 5.77502429e-10] [ 2.98188311e-12 1.31185050e-09 5.77502429e-10] [-1.13758680e-09 6.53342862e-10 -5.77502429e-10] [ 2.98188311e-12 -1.31185050e-09 -5.77502429e-10] [ 1.13460491e-09 6.58507635e-10 -5.77502429e-10] [ 1.13460491e-09 -6.58507635e-10 5.77502429e-10] [-1.13758680e-09 -6.53342862e-10 5.77502429e-10] [ 2.98188311e-12 1.31185050e-09 5.77502429e-10] [-1.13758680e-09 6.53342862e-10 -5.77502429e-10] [ 2.98188311e-12 -1.31185050e-09 -5.77502429e-10] [ 1.13460491e-09 6.58507635e-10 -5.77502429e-10] [ 1.13460491e-09 -6.58507635e-10 5.77502429e-10] [-1.13758680e-09 -6.53342862e-10 5.77502429e-10] [ 2.98188311e-12 1.31185050e-09 5.77502429e-10] [ 1.13758680e-09 -6.53342862e-10 5.77502429e-10] [-2.98188311e-12 1.31185050e-09 5.77502429e-10] [-1.13460491e-09 -6.58507635e-10 5.77502429e-10] [-1.13460491e-09 6.58507635e-10 -5.77502429e-10] [ 1.13758680e-09 6.53342862e-10 -5.77502429e-10] [-2.98188311e-12 -1.31185050e-09 -5.77502429e-10] [ 1.13758680e-09 -6.53342862e-10 5.77502429e-10] [-2.98188311e-12 1.31185050e-09 5.77502429e-10] [-1.13460491e-09 -6.58507635e-10 5.77502429e-10] [-1.13460491e-09 6.58507635e-10 -5.77502429e-10] [ 1.13758680e-09 6.53342862e-10 -5.77502429e-10] [-2.98188311e-12 -1.31185050e-09 -5.77502429e-10] [ 1.13758680e-09 -6.53342862e-10 5.77502429e-10] [-2.98188311e-12 1.31185050e-09 5.77502429e-10] [-1.13460491e-09 -6.58507635e-10 5.77502429e-10] [-1.13460491e-09 6.58507635e-10 -5.77502429e-10] [ 1.13758680e-09 6.53342862e-10 -5.77502429e-10] [-2.98188311e-12 -1.31185050e-09 -5.77502429e-10]] stress = [-2.73773405e-11 -2.73773405e-11 7.01571916e-12 5.98405720e-27 7.13531485e-28 3.26813865e-27] 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