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 16:22:17 -266.600824 68.512695 BFGS: 1 16:22:18 -414.047266 37.375150 BFGS: 2 16:22:18 -423.562554 15.876517 BFGS: 3 16:22:19 -432.940163 15.686445 BFGS: 4 16:22:19 -425.404280 56.639277 BFGS: 5 16:22:20 -430.094180 23.180347 BFGS: 6 16:22:20 -427.777444 15.867082 BFGS: 7 16:22:21 -435.660008 6.737762 BFGS: 8 16:22:21 -435.009701 13.407298 BFGS: 9 16:22:22 -436.350126 1.170145 BFGS: 10 16:22:22 -436.359691 0.107816 BFGS: 11 16:22:23 -436.360160 0.084047 BFGS: 12 16:22:23 -436.361425 0.197476 BFGS: 13 16:22:23 -436.364786 0.474191 BFGS: 14 16:22:24 -436.372881 0.883000 BFGS: 15 16:22:24 -436.381599 1.121623 BFGS: 16 16:22:25 -436.391168 1.279616 BFGS: 17 16:22:25 -436.401363 1.392380 BFGS: 18 16:22:26 -436.412001 1.476241 BFGS: 19 16:22:26 -436.422958 1.539759 BFGS: 20 16:22:27 -436.434143 1.587959 BFGS: 21 16:22:27 -436.445491 1.624062 BFGS: 22 16:22:27 -436.456948 1.650286 BFGS: 23 16:22:28 -436.468471 1.668251 BFGS: 24 16:22:28 -436.480024 1.679198 BFGS: 25 16:22:29 -436.491572 1.684107 BFGS: 26 16:22:29 -436.503088 1.683772 BFGS: 27 16:22:30 -436.514545 1.678842 BFGS: 28 16:22:30 -436.525921 1.669857 BFGS: 29 16:22:31 -436.537194 1.657262 BFGS: 30 16:22:31 -436.548347 1.641431 BFGS: 31 16:22:32 -436.559362 1.622678 BFGS: 32 16:22:32 -436.570224 1.601265 BFGS: 33 16:22:33 -436.580918 1.577419 BFGS: 34 16:22:33 -436.591433 1.551332 BFGS: 35 16:22:34 -436.601756 1.523175 BFGS: 36 16:22:34 -436.611877 1.493097 BFGS: 37 16:22:35 -436.621785 1.461236 BFGS: 38 16:22:35 -436.631471 1.427717 BFGS: 39 16:22:35 -436.640927 1.392662 BFGS: 40 16:22:36 -436.650143 1.356188 BFGS: 41 16:22:36 -436.659114 1.318408 BFGS: 42 16:22:37 -436.667832 1.279437 BFGS: 43 16:22:37 -436.676291 1.239392 BFGS: 44 16:22:38 -436.684486 1.198391 BFGS: 45 16:22:38 -436.692412 1.156554 BFGS: 46 16:22:38 -436.700065 1.114008 BFGS: 47 16:22:39 -436.707442 1.070879 BFGS: 48 16:22:39 -436.714541 1.027301 BFGS: 49 16:22:40 -436.721361 0.983408 BFGS: 50 16:22:40 -436.727900 0.939340 BFGS: 51 16:22:41 -436.734160 0.895237 BFGS: 52 16:22:41 -436.740141 0.851243 BFGS: 53 16:22:42 -436.745846 0.807504 BFGS: 54 16:22:42 -436.751278 0.764165 BFGS: 55 16:22:42 -436.756441 0.721374 BFGS: 56 16:22:43 -436.761341 0.679274 BFGS: 57 16:22:43 -436.765984 0.638009 BFGS: 58 16:22:44 -436.770377 0.597721 BFGS: 59 16:22:44 -436.774529 0.558547 BFGS: 60 16:22:45 -436.778449 0.520619 BFGS: 61 16:22:45 -436.782148 0.484067 BFGS: 62 16:22:46 -436.785638 0.449010 BFGS: 63 16:22:46 -436.788934 0.415563 BFGS: 64 16:22:47 -436.792049 0.383830 BFGS: 65 16:22:47 -436.795000 0.353934 BFGS: 66 16:22:48 -436.797805 0.325859 BFGS: 67 16:22:48 -436.800485 0.299794 BFGS: 68 16:22:49 -436.803061 0.275731 BFGS: 69 16:22:49 -436.805557 0.253715 BFGS: 70 16:22:49 -436.807999 0.242765 BFGS: 71 16:22:50 -436.810414 0.240173 BFGS: 72 16:22:50 -436.812833 0.239151 BFGS: 73 16:22:51 -436.815284 0.239584 BFGS: 74 16:22:51 -436.817798 0.241342 BFGS: 75 16:22:52 -436.820407 0.244271 BFGS: 76 16:22:52 -436.823141 0.248203 BFGS: 77 16:22:53 -436.826027 0.252948 BFGS: 78 16:22:53 -436.829095 0.258299 BFGS: 79 16:22:53 -436.832368 0.264031 BFGS: 80 16:22:54 -436.835870 0.269898 BFGS: 81 16:22:54 -436.839623 0.275631 BFGS: 82 16:22:55 -436.843644 0.280940 BFGS: 83 16:22:55 -436.847952 0.285508 BFGS: 84 16:22:56 -436.852560 0.288986 BFGS: 85 16:22:56 -436.857482 0.290994 BFGS: 86 16:22:57 -436.862728 0.291116 BFGS: 87 16:22:57 -436.868305 0.288892 BFGS: 88 16:22:58 -436.874219 0.283820 BFGS: 89 16:22:58 -436.880471 0.275350 BFGS: 90 16:22:59 -436.887057 0.262884 BFGS: 91 16:22:59 -436.893964 0.245786 BFGS: 92 16:23:00 -436.901173 0.223391 BFGS: 93 16:23:00 -436.908651 0.195044 BFGS: 94 16:23:01 -436.916353 0.160207 BFGS: 95 16:23:01 -436.924213 0.118818 BFGS: 96 16:23:02 -436.932148 0.137439 BFGS: 97 16:23:02 -436.940051 0.191452 BFGS: 98 16:23:03 -436.947796 0.253047 BFGS: 99 16:23:03 -436.955237 0.322593 BFGS: 100 16:23:04 -436.962216 0.400386 BFGS: 101 16:23:05 -436.968574 0.486657 BFGS: 102 16:23:05 -436.974176 0.581595 BFGS: 103 16:23:05 -436.978977 0.685350 BFGS: 104 16:23:06 -436.983265 0.797799 BFGS: 105 16:23:07 -436.987631 0.863386 BFGS: 106 16:23:07 -436.995938 0.810437 BFGS: 107 16:23:08 -437.004580 0.582736 BFGS: 108 16:23:08 -437.008712 0.360039 BFGS: 109 16:23:09 -437.010980 0.171420 BFGS: 110 16:23:09 -437.012169 0.038889 BFGS: 111 16:23:10 -437.012732 0.043293 BFGS: 112 16:23:10 -437.012939 0.063125 BFGS: 113 16:23:11 -437.013033 0.049242 BFGS: 114 16:23:11 -437.013137 0.015552 BFGS: 115 16:23:12 -437.013166 0.020965 BFGS: 116 16:23:12 -437.013181 0.019227 BFGS: 117 16:23:13 -437.013204 0.023512 BFGS: 118 16:23:13 -437.013263 0.026878 BFGS: 119 16:23:14 -437.013391 0.044081 BFGS: 120 16:23:14 -437.013625 0.074890 BFGS: 121 16:23:15 -437.013885 0.074250 BFGS: 122 16:23:15 -437.014017 0.037703 BFGS: 123 16:23:16 -437.014042 0.008853 BFGS: 124 16:23:16 -437.014044 0.000598 BFGS: 125 16:23:16 -437.014044 0.000522 BFGS: 126 16:23:17 -437.014044 0.000567 BFGS: 127 16:23:17 -437.014044 0.000712 BFGS: 128 16:23:18 -437.014044 0.001424 BFGS: 129 16:23:18 -437.014044 0.002935 BFGS: 130 16:23:19 -437.014045 0.005286 BFGS: 131 16:23:19 -437.014047 0.008779 BFGS: 132 16:23:20 -437.014052 0.013077 BFGS: 133 16:23:20 -437.014060 0.015893 BFGS: 134 16:23:21 -437.014070 0.013016 BFGS: 135 16:23:21 -437.014075 0.005708 BFGS: 136 16:23:22 -437.014075 0.001047 BFGS: 137 16:23:22 -437.014075 0.000050 BFGS: 138 16:23:23 -437.014075 0.000003 BFGS: 139 16:23:23 -437.014075 0.000002 BFGS: 140 16:23:24 -437.014075 0.000001 BFGS: 141 16:23:24 -437.014075 0.000000 BFGS: 142 16:23:25 -437.014075 0.000000 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