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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== 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 14:16:35 -261.641135 68.498826 BFGS: 1 14:16:36 -409.069633 37.362576 BFGS: 2 14:16:36 -418.517316 15.883979 BFGS: 3 14:16:37 -427.921855 15.702216 BFGS: 4 14:16:38 -420.492963 56.390274 BFGS: 5 14:16:39 -424.974026 23.370930 BFGS: 6 14:16:39 -422.660423 15.881508 BFGS: 7 14:16:41 -430.644738 6.948224 BFGS: 8 14:16:41 -429.888501 14.153624 BFGS: 9 14:16:42 -431.357243 1.245476 BFGS: 10 14:16:42 -431.367481 0.080431 BFGS: 11 14:16:43 -431.367613 0.018198 BFGS: 12 14:16:43 -431.367671 0.024563 BFGS: 13 14:16:44 -431.368166 0.162894 BFGS: 14 14:16:44 -431.369034 0.307745 BFGS: 15 14:16:45 -431.371130 0.483111 BFGS: 16 14:16:45 -431.373861 0.484281 BFGS: 17 14:16:46 -431.374686 0.174553 BFGS: 18 14:16:47 -431.374893 0.070697 BFGS: 19 14:16:47 -431.375037 0.039437 BFGS: 20 14:16:48 -431.375083 0.035508 BFGS: 21 14:16:48 -431.375214 0.059516 BFGS: 22 14:16:49 -431.375510 0.119873 BFGS: 23 14:16:49 -431.376209 0.211623 BFGS: 24 14:16:49 -431.377586 0.306602 BFGS: 25 14:16:50 -431.379184 0.303286 BFGS: 26 14:16:50 -431.380618 0.202377 BFGS: 27 14:16:51 -431.381350 0.039594 BFGS: 28 14:16:51 -431.381426 0.014003 BFGS: 29 14:16:52 -431.381480 0.015065 BFGS: 30 14:16:52 -431.381536 0.028121 BFGS: 31 14:16:52 -431.381696 0.055895 BFGS: 32 14:16:53 -431.382045 0.092424 BFGS: 33 14:16:54 -431.382854 0.140528 BFGS: 34 14:16:54 -431.383726 0.170902 BFGS: 35 14:16:54 -431.384652 0.189693 BFGS: 36 14:16:55 -431.385642 0.201530 BFGS: 37 14:16:55 -431.386693 0.207752 BFGS: 38 14:16:56 -431.387793 0.209085 BFGS: 39 14:16:56 -431.388928 0.205234 BFGS: 40 14:16:57 -431.390076 0.195764 BFGS: 41 14:16:57 -431.391205 0.179687 BFGS: 42 14:16:58 -431.392264 0.156256 BFGS: 43 14:16:58 -431.393187 0.125409 BFGS: 44 14:16:58 -431.393907 0.089155 BFGS: 45 14:16:59 -431.394385 0.052141 BFGS: 46 14:17:00 -431.394641 0.020326 BFGS: 47 14:17:00 -431.394731 0.008252 BFGS: 48 14:17:01 -431.394735 0.004309 BFGS: 49 14:17:01 -431.394736 0.002101 BFGS: 50 14:17:02 -431.394738 0.001420 BFGS: 51 14:17:02 -431.394738 0.001555 BFGS: 52 14:17:02 -431.394740 0.001951 BFGS: 53 14:17:03 -431.394741 0.002954 BFGS: 54 14:17:03 -431.394745 0.005801 BFGS: 55 14:17:03 -431.394753 0.010225 BFGS: 56 14:17:04 -431.394770 0.017325 BFGS: 57 14:17:05 -431.394806 0.027745 BFGS: 58 14:17:05 -431.394880 0.040653 BFGS: 59 14:17:05 -431.394959 0.045211 BFGS: 60 14:17:06 -431.395037 0.042830 BFGS: 61 14:17:06 -431.395108 0.036077 BFGS: 62 14:17:06 -431.395163 0.026519 BFGS: 63 14:17:06 -431.395192 0.012301 BFGS: 64 14:17:06 -431.395193 0.001322 BFGS: 65 14:17:06 -431.395193 0.000514 BFGS: 66 14:17:06 -431.395193 0.000213 BFGS: 67 14:17:06 -431.395193 0.000052 BFGS: 68 14:17:07 -431.395193 0.000002 BFGS: 69 14:17:07 -431.395193 0.000001 BFGS: 70 14:17:07 -431.395193 0.000000 BFGS: 71 14:17:07 -431.395193 0.000000 BFGS: 72 14:17:08 -431.395193 0.000000 Minimization converged after 72 steps. Maximum force component: 2.309806137693434e-09 eV/Angstrom Maximum stress component: 2.644980319148962e-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 = [[6.12998576e-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] [2.47893361e-01 0.00000000e+00 2.50000000e-01] [0.00000000e+00 2.47893361e-01 2.50000000e-01] [7.52106639e-01 7.52106639e-01 2.50000000e-01] [9.14560028e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.81226695e-01 5.83333333e-01] [4.18773305e-01 8.54399721e-02 5.83333333e-01] [5.81226695e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.14560028e-01 9.16666667e-01] [8.54399721e-02 4.18773305e-01 9.16666667e-01] [7.52106639e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 7.52106639e-01 7.50000000e-01] [2.47893361e-01 2.47893361e-01 7.50000000e-01] [4.18773305e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 8.54399721e-02 8.33333333e-02] [9.14560028e-01 5.81226695e-01 8.33333333e-02] [8.54399721e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.18773305e-01 4.16666667e-01] [5.81226695e-01 9.14560028e-01 4.16666667e-01] [0.00000000e+00 0.00000000e+00 9.45857995e-02] [1.00000000e+00 1.00000000e+00 4.05414201e-01] [6.66666667e-01 3.33333333e-01 4.27919133e-01] [6.66666667e-01 3.33333333e-01 7.38747534e-01] [3.33333333e-01 6.66666667e-01 7.61252466e-01] [3.33333333e-01 6.66666667e-01 7.20808672e-02] [1.00000000e+00 1.00000000e+00 9.05414201e-01] [1.07267724e-17 0.00000000e+00 5.94585799e-01] [6.66666667e-01 3.33333333e-01 2.38747534e-01] [6.66666667e-01 3.33333333e-01 9.27919133e-01] [3.33333333e-01 6.66666667e-01 5.72080867e-01] [3.33333333e-01 6.66666667e-01 2.61252466e-01] [3.56135253e-01 1.48104405e-01 5.45637092e-01] [8.51895595e-01 2.08030848e-01 5.45637092e-01] [7.91969152e-01 6.43864747e-01 5.45637092e-01] [1.48104405e-01 3.56135253e-01 9.54362908e-01] [2.08030848e-01 8.51895595e-01 9.54362908e-01] [6.43864747e-01 7.91969152e-01 9.54362908e-01] [2.28019198e-02 4.81437739e-01 8.78970426e-01] [5.18562261e-01 5.41364181e-01 8.78970426e-01] [4.58635819e-01 9.77198080e-01 8.78970426e-01] [8.14771072e-01 6.89468586e-01 2.87696241e-01] [8.74697514e-01 1.85228928e-01 2.87696241e-01] [3.10531414e-01 1.25302486e-01 2.87696241e-01] [6.89468586e-01 8.14771072e-01 2.12303759e-01] [1.85228928e-01 8.74697514e-01 2.12303759e-01] [1.25302486e-01 3.10531414e-01 2.12303759e-01] [4.81437739e-01 2.28019198e-02 6.21029574e-01] [5.41364181e-01 5.18562261e-01 6.21029574e-01] [9.77198080e-01 4.58635819e-01 6.21029574e-01] [6.43864747e-01 8.51895595e-01 4.54362908e-01] [1.48104405e-01 7.91969152e-01 4.54362908e-01] [2.08030848e-01 3.56135253e-01 4.54362908e-01] [8.51895595e-01 6.43864747e-01 4.56370924e-02] [7.91969152e-01 1.48104405e-01 4.56370924e-02] [3.56135253e-01 2.08030848e-01 4.56370924e-02] [3.10531414e-01 1.85228928e-01 7.87696241e-01] [8.14771072e-01 1.25302486e-01 7.87696241e-01] [8.74697514e-01 6.89468586e-01 7.87696241e-01] [5.18562261e-01 9.77198080e-01 3.78970426e-01] [4.58635819e-01 4.81437739e-01 3.78970426e-01] [2.28019198e-02 5.41364181e-01 3.78970426e-01] [9.77198080e-01 5.18562261e-01 1.21029574e-01] [4.81437739e-01 4.58635819e-01 1.21029574e-01] [5.41364181e-01 2.28019198e-02 1.21029574e-01] [1.85228928e-01 3.10531414e-01 7.12303759e-01] [1.25302486e-01 8.14771072e-01 7.12303759e-01] [6.89468586e-01 8.74697514e-01 7.12303759e-01]] cellpar = Cell([[10.553764796633574, -7.238450838152708e-18, 2.5642759949585235e-17], [-5.276882398316787, 9.139828419450586, 3.934954400594723e-17], [3.159190693622249e-17, 1.867807277234376e-15, 13.201660291243403]]) forces = [[ 6.32358585e-32 -2.50349074e-32 -1.11085586e-28] [-2.89078210e-32 7.51047221e-32 2.22171172e-28] [ 1.01177374e-31 2.22652483e-44 1.57371247e-28] [-1.44539105e-32 -5.00698147e-32 -2.59199701e-28] [ 7.22695525e-32 -2.50349074e-32 -1.11085586e-28] [-1.44539105e-32 7.51047221e-32 2.22171172e-28] [-1.57389994e-11 1.13337799e-28 1.73013322e-29] [ 7.86949969e-12 -1.36303733e-11 -5.86826086e-29] [ 7.86949969e-12 1.36303733e-11 -1.41615166e-29] [-1.57389994e-11 2.41516525e-28 -5.67557251e-29] [ 7.86949969e-12 -1.36303733e-11 -1.40839657e-28] [ 7.86949969e-12 1.36303733e-11 1.24695466e-28] [-1.57389994e-11 1.64609289e-28 3.58155965e-29] [ 7.86949969e-12 -1.36303733e-11 -5.86826086e-29] [ 7.86949969e-12 1.36303733e-11 -5.11900453e-29] [ 1.57389994e-11 4.04766720e-29 1.26184216e-28] [-7.86949969e-12 1.36303733e-11 7.71968729e-29] [-7.86949969e-12 -1.36303733e-11 -1.15438334e-28] [ 1.57389994e-11 -1.64609289e-28 1.72469877e-28] [-7.86949969e-12 1.36303733e-11 3.13981556e-30] [-7.86949969e-12 -1.36303733e-11 -2.28670120e-29] [ 1.57389994e-11 4.04766720e-29 9.37842538e-29] [-7.86949969e-12 1.36303733e-11 1.14225402e-28] [-7.86949969e-12 -1.36303733e-11 -1.50152579e-28] [ 5.52742450e-27 3.26797712e-25 2.30980614e-09] [-5.52739559e-27 -3.26797737e-25 -2.30980614e-09] [ 5.52742089e-27 3.26797737e-25 2.30980614e-09] [-5.52742450e-27 -3.26797787e-25 -2.30980614e-09] [ 5.52748232e-27 3.26797687e-25 2.30980614e-09] [-5.52742450e-27 -3.26797787e-25 -2.30980614e-09] [-5.52747148e-27 -3.26797675e-25 -2.30980614e-09] [ 5.52754013e-27 3.26797687e-25 2.30980614e-09] [-5.52754013e-27 -3.26797612e-25 -2.30980614e-09] [ 5.52756204e-27 3.26797737e-25 2.30980614e-09] [-5.52755459e-27 -3.26797637e-25 -2.30980614e-09] [ 5.52755459e-27 3.26797737e-25 2.30980614e-09] [ 1.48004569e-10 -1.08731409e-10 9.04592883e-11] [ 2.01618784e-11 1.82541421e-10 9.04592883e-11] [-1.68166447e-10 -7.38100116e-11 9.04592883e-11] [-1.68166447e-10 7.38100116e-11 -9.04592883e-11] [ 1.48004569e-10 1.08731409e-10 -9.04592883e-11] [ 2.01618784e-11 -1.82541421e-10 -9.04592883e-11] [ 1.48004569e-10 -1.08731409e-10 9.04592883e-11] [ 2.01618784e-11 1.82541421e-10 9.04592883e-11] [-1.68166447e-10 -7.38100116e-11 9.04592883e-11] [-1.68166447e-10 7.38100116e-11 -9.04592883e-11] [ 1.48004569e-10 1.08731409e-10 -9.04592883e-11] [ 2.01618784e-11 -1.82541421e-10 -9.04592883e-11] [ 1.48004569e-10 -1.08731409e-10 9.04592883e-11] [ 2.01618784e-11 1.82541421e-10 9.04592883e-11] [-1.68166447e-10 -7.38100116e-11 9.04592883e-11] [-1.68166447e-10 7.38100116e-11 -9.04592883e-11] [ 1.48004569e-10 1.08731409e-10 -9.04592883e-11] [ 2.01618784e-11 -1.82541421e-10 -9.04592883e-11] [-1.48004569e-10 1.08731409e-10 -9.04592883e-11] [-2.01618784e-11 -1.82541421e-10 -9.04592883e-11] [ 1.68166447e-10 7.38100116e-11 -9.04592883e-11] [ 1.68166447e-10 -7.38100116e-11 9.04592883e-11] [-1.48004569e-10 -1.08731409e-10 9.04592883e-11] [-2.01618784e-11 1.82541421e-10 9.04592883e-11] [-1.48004569e-10 1.08731409e-10 -9.04592883e-11] [-2.01618784e-11 -1.82541421e-10 -9.04592883e-11] [ 1.68166447e-10 7.38100116e-11 -9.04592883e-11] [ 1.68166447e-10 -7.38100116e-11 9.04592883e-11] [-1.48004569e-10 -1.08731409e-10 9.04592883e-11] [-2.01618784e-11 1.82541421e-10 9.04592883e-11] [-1.48004569e-10 1.08731409e-10 -9.04592883e-11] [-2.01618784e-11 -1.82541421e-10 -9.04592883e-11] [ 1.68166447e-10 7.38100116e-11 -9.04592883e-11] [ 1.68166447e-10 -7.38100116e-11 9.04592883e-11] [-1.48004569e-10 -1.08731409e-10 9.04592883e-11] [-2.01618784e-11 1.82541421e-10 9.04592883e-11]] stress = [ 1.98973536e-12 1.98973536e-12 -2.64498032e-11 -9.67465185e-27 -3.24667459e-27 -2.77090793e-28] energy per atom = -5.884133505938293 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0