element(s): ['C', 'O'] AFLOW prototype label: AB2_oP12_60_c_d Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.9642', '1.5180694', '1.1296281', '0.63983304', '0.80979743', '0.63943752', '0.37488691'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'O'] representative atom coordinates = [[0. 0.63983304 0.25 ] [0.80979743 0.63943752 0.37488691]] spacegroup = 60 cell = [[4.9642, 0, 0], [0, 7.536, 0], [0, 0, 5.6077]] ========================================= Step Time Energy fmax BFGS: 0 13:35:10 -43.457837 68.4928 BFGS: 1 13:35:10 -68.604272 34.8317 BFGS: 2 13:35:10 -68.389884 14.3167 BFGS: 3 13:35:10 -70.340808 15.7117 BFGS: 4 13:35:10 -63.446833 60.5718 BFGS: 5 13:35:10 -71.500928 9.5912 BFGS: 6 13:35:10 -71.769832 1.7250 BFGS: 7 13:35:10 -71.776563 0.4154 BFGS: 8 13:35:10 -71.777057 0.0728 BFGS: 9 13:35:10 -71.777217 0.0631 BFGS: 10 13:35:10 -71.779327 0.5958 BFGS: 11 13:35:10 -71.782255 1.0616 BFGS: 12 13:35:10 -71.785895 1.3207 BFGS: 13 13:35:10 -71.789968 1.3690 BFGS: 14 13:35:10 -71.794445 1.2442 BFGS: 15 13:35:10 -71.798853 0.9930 BFGS: 16 13:35:10 -71.802503 0.7139 BFGS: 17 13:35:10 -71.805161 0.4934 BFGS: 18 13:35:10 -71.807037 0.3353 BFGS: 19 13:35:10 -71.808334 0.2072 BFGS: 20 13:35:10 -71.809149 0.0934 BFGS: 21 13:35:10 -71.809549 0.0312 BFGS: 22 13:35:10 -71.809642 0.0717 BFGS: 23 13:35:10 -71.809733 0.0871 BFGS: 24 13:35:10 -71.809969 0.1999 BFGS: 25 13:35:10 -71.810388 0.1558 BFGS: 26 13:35:10 -71.811175 0.3256 BFGS: 27 13:35:10 -71.812312 0.3862 BFGS: 28 13:35:10 -71.814120 0.4515 BFGS: 29 13:35:10 -71.816784 0.4575 BFGS: 30 13:35:10 -71.820407 0.3044 BFGS: 31 13:35:10 -71.823925 0.0936 BFGS: 32 13:35:11 -71.825749 0.4455 BFGS: 33 13:35:11 -71.826768 0.5117 BFGS: 34 13:35:11 -71.827633 0.4452 BFGS: 35 13:35:11 -71.828356 0.3566 BFGS: 36 13:35:11 -71.828942 0.2917 BFGS: 37 13:35:11 -71.829410 0.2460 BFGS: 38 13:35:11 -71.829778 0.2108 BFGS: 39 13:35:11 -71.830076 0.1804 BFGS: 40 13:35:11 -71.830372 0.1493 BFGS: 41 13:35:11 -71.830744 0.1134 BFGS: 42 13:35:11 -71.831612 0.1695 BFGS: 43 13:35:11 -71.832790 0.2322 BFGS: 44 13:35:11 -71.833485 0.2249 BFGS: 45 13:35:11 -71.834175 0.0465 BFGS: 46 13:35:11 -71.834598 0.0597 BFGS: 47 13:35:11 -71.834785 0.1548 BFGS: 48 13:35:11 -71.834914 0.1088 BFGS: 49 13:35:11 -71.835633 0.1202 BFGS: 50 13:35:11 -71.836463 0.0451 BFGS: 51 13:35:11 -71.837569 0.0707 BFGS: 52 13:35:11 -71.838745 0.0417 BFGS: 53 13:35:11 -71.840106 0.0771 BFGS: 54 13:35:11 -71.841438 0.0591 BFGS: 55 13:35:11 -71.842891 0.1027 BFGS: 56 13:35:11 -71.844254 0.0954 BFGS: 57 13:35:11 -71.845670 0.1393 BFGS: 58 13:35:11 -71.846971 0.1386 BFGS: 59 13:35:11 -71.848279 0.1816 BFGS: 60 13:35:11 -71.849459 0.1807 BFGS: 61 13:35:11 -71.850630 0.2275 BFGS: 62 13:35:11 -71.851661 0.2200 BFGS: 63 13:35:11 -71.852686 0.2778 BFGS: 64 13:35:11 -71.853558 0.2594 BFGS: 65 13:35:11 -71.854427 0.3291 BFGS: 66 13:35:11 -71.855148 0.3069 BFGS: 67 13:35:11 -71.855857 0.3755 BFGS: 68 13:35:11 -71.856455 0.3599 BFGS: 69 13:35:11 -71.857056 0.4246 BFGS: 70 13:35:11 -71.857626 0.4150 BFGS: 71 13:35:11 -71.858320 0.4829 BFGS: 72 13:35:11 -71.859218 0.4781 BFGS: 73 13:35:11 -71.860740 0.5335 BFGS: 74 13:35:11 -71.863567 0.4511 BFGS: 75 13:35:11 -71.866780 0.1689 BFGS: 76 13:35:11 -71.868937 0.5529 BFGS: 77 13:35:11 -71.869944 0.4350 BFGS: 78 13:35:11 -71.870990 0.3345 BFGS: 79 13:35:11 -71.871745 0.2376 BFGS: 80 13:35:11 -71.872259 0.2363 BFGS: 81 13:35:11 -71.872504 0.1099 BFGS: 82 13:35:11 -71.872573 0.2936 BFGS: 83 13:35:11 -71.872767 0.0364 BFGS: 84 13:35:11 -71.872827 0.0251 BFGS: 85 13:35:11 -71.872908 0.0181 BFGS: 86 13:35:11 -71.872915 0.0062 BFGS: 87 13:35:11 -71.872929 0.0377 BFGS: 88 13:35:11 -71.872937 0.0479 BFGS: 89 13:35:11 -71.872958 0.0554 BFGS: 90 13:35:11 -71.873005 0.0577 BFGS: 91 13:35:11 -71.873120 0.0490 BFGS: 92 13:35:11 -71.873365 0.0241 BFGS: 93 13:35:11 -71.873762 0.0089 BFGS: 94 13:35:12 -71.874145 0.0345 BFGS: 95 13:35:12 -71.874349 0.0033 BFGS: 96 13:35:12 -71.874373 0.1077 BFGS: 97 13:35:12 -71.874396 0.0341 BFGS: 98 13:35:12 -71.874402 0.0057 BFGS: 99 13:35:12 -71.874402 0.0108 BFGS: 100 13:35:12 -71.874402 0.0083 BFGS: 101 13:35:12 -71.874402 0.0025 BFGS: 102 13:35:12 -71.874402 0.0024 BFGS: 103 13:35:12 -71.874402 0.0067 BFGS: 104 13:35:12 -71.874403 0.0135 BFGS: 105 13:35:12 -71.874404 0.0243 BFGS: 106 13:35:12 -71.874407 0.0411 BFGS: 107 13:35:12 -71.874417 0.0654 BFGS: 108 13:35:12 -71.874442 0.0916 BFGS: 109 13:35:12 -71.874504 0.0142 BFGS: 110 13:35:12 -71.874527 0.0070 BFGS: 111 13:35:12 -71.874527 0.0639 BFGS: 112 13:35:12 -71.874532 0.0222 BFGS: 113 13:35:12 -71.874533 0.0149 BFGS: 114 13:35:12 -71.874534 0.0037 BFGS: 115 13:35:12 -71.874534 0.0023 BFGS: 116 13:35:12 -71.874534 0.0001 BFGS: 117 13:35:12 -71.874534 0.0000 BFGS: 118 13:35:12 -71.874534 0.0000 BFGS: 119 13:35:12 -71.874534 0.0000 BFGS: 120 13:35:12 -71.874534 0.0000 BFGS: 121 13:35:12 -71.874534 0.0000 Minimization converged after 121 steps. Maximum force component: 5.0247217654504e-09 eV/Angstrom Maximum stress component: 1.1448425908353272e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 6.51896464e-01 2.50000000e-01] [5.00000000e-01 8.48103536e-01 7.50000000e-01] [1.71536605e-32 3.48103536e-01 7.50000000e-01] [5.00000000e-01 1.51896464e-01 2.50000000e-01] [7.96263407e-01 6.51785331e-01 3.56749521e-01] [7.03736593e-01 8.48214669e-01 8.56749521e-01] [2.03736593e-01 6.51785331e-01 1.43250479e-01] [2.96263407e-01 8.48214669e-01 6.43250479e-01] [2.03736593e-01 3.48214669e-01 6.43250479e-01] [2.96263407e-01 1.51785331e-01 1.43250479e-01] [7.96263407e-01 3.48214669e-01 8.56749521e-01] [7.03736593e-01 1.51785331e-01 3.56749521e-01]] cellpar = Cell([[5.070670359580982, 4.088123653707777e-35, 0.0], [-2.419496329198028e-34, 6.5340816928287735, 0.0], [0.0, 0.0, 6.570625600892546]]) forces = [[ 1.28001716e-28 -5.02472177e-09 0.00000000e+00] [-1.86059747e-43 5.02472177e-09 0.00000000e+00] [-6.40008578e-29 5.02472177e-09 0.00000000e+00] [ 1.86059747e-43 -5.02472177e-09 -2.07332386e-29] [-3.05218772e-09 2.43703893e-09 1.96401877e-09] [ 3.05218772e-09 -2.43703893e-09 1.96401877e-09] [ 3.05218772e-09 2.43703893e-09 -1.96401877e-09] [-3.05218772e-09 -2.43703893e-09 -1.96401877e-09] [ 3.05218772e-09 -2.43703893e-09 -1.96401877e-09] [-3.05218772e-09 2.43703893e-09 -1.96401877e-09] [-3.05218772e-09 -2.43703893e-09 1.96401877e-09] [ 3.05218772e-09 2.43703893e-09 1.96401877e-09]] stress = [-1.14484259e-10 -7.12526499e-13 -7.83041644e-11 0.00000000e+00 0.00000000e+00 -1.16257383e-35] energy per atom = -5.882078085460512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0