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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 14:24:33 -43.457837 68.492764 BFGS: 1 14:24:34 -68.604272 34.831728 BFGS: 2 14:24:34 -68.389884 14.316700 BFGS: 3 14:24:34 -70.340808 15.711689 BFGS: 4 14:24:34 -63.446833 60.571808 BFGS: 5 14:24:34 -71.500928 9.591203 BFGS: 6 14:24:34 -71.769832 1.724988 BFGS: 7 14:24:34 -71.776563 0.415397 BFGS: 8 14:24:34 -71.777057 0.072822 BFGS: 9 14:24:34 -71.777217 0.063103 BFGS: 10 14:24:35 -71.779327 0.595798 BFGS: 11 14:24:35 -71.782255 1.061635 BFGS: 12 14:24:35 -71.785895 1.320731 BFGS: 13 14:24:35 -71.789968 1.369002 BFGS: 14 14:24:35 -71.794445 1.244192 BFGS: 15 14:24:35 -71.798853 0.993008 BFGS: 16 14:24:35 -71.802503 0.713912 BFGS: 17 14:24:35 -71.805161 0.493350 BFGS: 18 14:24:36 -71.807037 0.335315 BFGS: 19 14:24:36 -71.808334 0.207241 BFGS: 20 14:24:36 -71.809149 0.093443 BFGS: 21 14:24:36 -71.809549 0.031151 BFGS: 22 14:24:36 -71.809642 0.071704 BFGS: 23 14:24:36 -71.809733 0.087097 BFGS: 24 14:24:36 -71.809969 0.199946 BFGS: 25 14:24:37 -71.810388 0.155835 BFGS: 26 14:24:37 -71.811175 0.325558 BFGS: 27 14:24:37 -71.812312 0.386235 BFGS: 28 14:24:37 -71.814120 0.451477 BFGS: 29 14:24:37 -71.816784 0.457532 BFGS: 30 14:24:37 -71.820407 0.304379 BFGS: 31 14:24:37 -71.823925 0.093558 BFGS: 32 14:24:37 -71.825749 0.445517 BFGS: 33 14:24:37 -71.826768 0.511667 BFGS: 34 14:24:38 -71.827633 0.445229 BFGS: 35 14:24:38 -71.828356 0.356598 BFGS: 36 14:24:38 -71.828942 0.291706 BFGS: 37 14:24:38 -71.829410 0.246002 BFGS: 38 14:24:38 -71.829778 0.210796 BFGS: 39 14:24:38 -71.830076 0.180351 BFGS: 40 14:24:38 -71.830372 0.149286 BFGS: 41 14:24:38 -71.830744 0.113356 BFGS: 42 14:24:38 -71.831612 0.169532 BFGS: 43 14:24:38 -71.832790 0.232228 BFGS: 44 14:24:38 -71.833485 0.224940 BFGS: 45 14:24:38 -71.834175 0.046516 BFGS: 46 14:24:38 -71.834598 0.059664 BFGS: 47 14:24:39 -71.834785 0.154775 BFGS: 48 14:24:39 -71.834914 0.108844 BFGS: 49 14:24:39 -71.835633 0.120197 BFGS: 50 14:24:39 -71.836463 0.045063 BFGS: 51 14:24:39 -71.837569 0.070683 BFGS: 52 14:24:39 -71.838745 0.041695 BFGS: 53 14:24:39 -71.840106 0.077091 BFGS: 54 14:24:39 -71.841438 0.059060 BFGS: 55 14:24:39 -71.842891 0.102734 BFGS: 56 14:24:39 -71.844254 0.095423 BFGS: 57 14:24:39 -71.845670 0.139285 BFGS: 58 14:24:39 -71.846971 0.138615 BFGS: 59 14:24:39 -71.848279 0.181635 BFGS: 60 14:24:39 -71.849459 0.180740 BFGS: 61 14:24:39 -71.850630 0.227524 BFGS: 62 14:24:39 -71.851661 0.220016 BFGS: 63 14:24:39 -71.852686 0.277773 BFGS: 64 14:24:39 -71.853558 0.259402 BFGS: 65 14:24:39 -71.854427 0.329149 BFGS: 66 14:24:39 -71.855148 0.306880 BFGS: 67 14:24:40 -71.855857 0.375539 BFGS: 68 14:24:40 -71.856455 0.359908 BFGS: 69 14:24:40 -71.857056 0.424617 BFGS: 70 14:24:40 -71.857626 0.414977 BFGS: 71 14:24:40 -71.858320 0.482936 BFGS: 72 14:24:40 -71.859218 0.478090 BFGS: 73 14:24:40 -71.860740 0.533458 BFGS: 74 14:24:40 -71.863567 0.451064 BFGS: 75 14:24:40 -71.866780 0.168912 BFGS: 76 14:24:40 -71.868937 0.552904 BFGS: 77 14:24:40 -71.869944 0.434977 BFGS: 78 14:24:40 -71.870990 0.334468 BFGS: 79 14:24:40 -71.871745 0.237648 BFGS: 80 14:24:40 -71.872259 0.236309 BFGS: 81 14:24:40 -71.872504 0.109872 BFGS: 82 14:24:40 -71.872573 0.293580 BFGS: 83 14:24:40 -71.872767 0.036412 BFGS: 84 14:24:40 -71.872827 0.025146 BFGS: 85 14:24:40 -71.872908 0.018089 BFGS: 86 14:24:40 -71.872915 0.006211 BFGS: 87 14:24:40 -71.872929 0.037696 BFGS: 88 14:24:40 -71.872937 0.047948 BFGS: 89 14:24:40 -71.872958 0.055424 BFGS: 90 14:24:40 -71.873005 0.057654 BFGS: 91 14:24:40 -71.873120 0.049025 BFGS: 92 14:24:40 -71.873365 0.024127 BFGS: 93 14:24:40 -71.873762 0.008868 BFGS: 94 14:24:40 -71.874145 0.034532 BFGS: 95 14:24:40 -71.874349 0.003263 BFGS: 96 14:24:40 -71.874373 0.107709 BFGS: 97 14:24:40 -71.874396 0.034058 BFGS: 98 14:24:41 -71.874402 0.005725 BFGS: 99 14:24:41 -71.874402 0.010813 BFGS: 100 14:24:41 -71.874402 0.008278 BFGS: 101 14:24:41 -71.874402 0.002466 BFGS: 102 14:24:41 -71.874402 0.002413 BFGS: 103 14:24:41 -71.874402 0.006734 BFGS: 104 14:24:41 -71.874403 0.013517 BFGS: 105 14:24:41 -71.874404 0.024292 BFGS: 106 14:24:41 -71.874407 0.041071 BFGS: 107 14:24:41 -71.874417 0.065409 BFGS: 108 14:24:41 -71.874442 0.091614 BFGS: 109 14:24:41 -71.874504 0.014214 BFGS: 110 14:24:41 -71.874527 0.006981 BFGS: 111 14:24:41 -71.874527 0.063890 BFGS: 112 14:24:41 -71.874532 0.022167 BFGS: 113 14:24:41 -71.874533 0.014933 BFGS: 114 14:24:41 -71.874534 0.003733 BFGS: 115 14:24:41 -71.874534 0.002339 BFGS: 116 14:24:41 -71.874534 0.000062 BFGS: 117 14:24:41 -71.874534 0.000019 BFGS: 118 14:24:41 -71.874534 0.000000 BFGS: 119 14:24:41 -71.874534 0.000000 BFGS: 120 14:24:41 -71.874534 0.000000 BFGS: 121 14:24:41 -71.874534 0.000000 Minimization converged after 121 steps. Maximum force component: 5.02400611529147e-09 eV/Angstrom Maximum stress component: 1.1445174325134796e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.05689963e-32 6.51896464e-01 2.50000000e-01] [5.00000000e-01 8.48103536e-01 7.50000000e-01] [0.00000000e+00 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([[5.070670359580742, -3.205559873086002e-35, 0.0], [4.851414614257546e-35, 6.534081692828825, 0.0], [0.0, 0.0, 6.570625600892858]]) forces = [[ 6.40008578e-29 -5.02400612e-09 -4.14664773e-29] [ 8.00010722e-29 5.02400612e-09 1.55499290e-29] [-4.12505529e-29 5.02400612e-09 -1.29582741e-30] [-3.73021609e-44 -5.02400612e-09 0.00000000e+00] [-3.05132054e-09 2.43668259e-09 1.96342501e-09] [ 3.05132054e-09 -2.43668259e-09 1.96342501e-09] [ 3.05132054e-09 2.43668259e-09 -1.96342501e-09] [-3.05132054e-09 -2.43668259e-09 -1.96342501e-09] [ 3.05132054e-09 -2.43668259e-09 -1.96342501e-09] [-3.05132054e-09 2.43668259e-09 -1.96342501e-09] [-3.05132054e-09 -2.43668259e-09 1.96342501e-09] [ 3.05132054e-09 2.43668259e-09 1.96342501e-09]] stress = [-1.14451743e-10 -7.12457329e-13 -7.82881673e-11 0.00000000e+00 0.00000000e+00 8.41001453e-46] energy per atom = -5.882078085460509 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0