element(s): ['C', 'H', 'O'] AFLOW prototype label: A2BC2_mP20_11_4e_2e_4e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'z9', 'x10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]] spacegroup = 11 cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]] ========================================= Step Time Energy fmax BFGS: 0 15:55:13 -86.312487 36.858965 BFGS: 1 15:55:13 -102.416096 13.799307 BFGS: 2 15:55:13 -107.713014 12.383351 BFGS: 3 15:55:14 -111.479194 8.975593 BFGS: 4 15:55:14 -113.270092 13.794329 BFGS: 5 15:55:14 -113.634808 12.083591 BFGS: 6 15:55:14 -114.092001 11.363295 BFGS: 7 15:55:14 -114.459260 10.074419 BFGS: 8 15:55:14 -115.386449 3.269630 BFGS: 9 15:55:15 -115.232006 4.849556 BFGS: 10 15:55:15 -115.474294 7.422971 BFGS: 11 15:55:15 -114.430745 12.166433 BFGS: 12 15:55:15 -115.450903 3.698106 BFGS: 13 15:55:16 -115.318772 6.543937 BFGS: 14 15:55:16 -115.549293 1.662605 BFGS: 15 15:55:16 -115.533535 2.559053 BFGS: 16 15:55:17 -115.586599 1.744114 BFGS: 17 15:55:17 -115.545565 3.323596 BFGS: 18 15:55:17 -115.605096 0.471181 BFGS: 19 15:55:17 -115.605005 1.041999 BFGS: 20 15:55:18 -115.613776 0.367855 BFGS: 21 15:55:18 -115.620413 0.216931 BFGS: 22 15:55:18 -115.626209 0.274512 BFGS: 23 15:55:19 -115.629447 0.852376 BFGS: 24 15:55:19 -115.633121 0.340059 BFGS: 25 15:55:19 -115.637495 0.360624 BFGS: 26 15:55:19 -115.643646 0.474126 BFGS: 27 15:55:19 -115.645824 0.239940 BFGS: 28 15:55:19 -115.648124 0.148489 BFGS: 29 15:55:19 -115.649919 0.226340 BFGS: 30 15:55:19 -115.652555 0.315428 BFGS: 31 15:55:19 -115.654609 0.254724 BFGS: 32 15:55:19 -115.658957 0.215077 BFGS: 33 15:55:20 -115.663861 0.515518 BFGS: 34 15:55:20 -115.669096 0.738831 BFGS: 35 15:55:20 -115.674737 0.812999 BFGS: 36 15:55:20 -115.680630 0.818509 BFGS: 37 15:55:20 -115.686650 0.792556 BFGS: 38 15:55:20 -115.692707 0.752412 BFGS: 39 15:55:20 -115.698466 0.713062 BFGS: 40 15:55:20 -115.704405 0.658210 BFGS: 41 15:55:20 -115.710277 0.609665 BFGS: 42 15:55:20 -115.716042 0.561685 BFGS: 43 15:55:20 -115.721682 0.514744 BFGS: 44 15:55:20 -115.731430 0.468954 BFGS: 45 15:55:21 -115.736625 0.424265 BFGS: 46 15:55:21 -115.741765 0.380911 BFGS: 47 15:55:21 -115.746760 0.340967 BFGS: 48 15:55:22 -115.751564 0.300614 BFGS: 49 15:55:22 -115.760580 0.257421 BFGS: 50 15:55:22 -115.764954 0.228856 BFGS: 51 15:55:23 -115.769046 0.198377 BFGS: 52 15:55:23 -115.772832 0.190240 BFGS: 53 15:55:23 -115.776297 0.179883 BFGS: 54 15:55:24 -115.779421 0.167198 BFGS: 55 15:55:24 -115.782180 0.151954 BFGS: 56 15:55:24 -115.795181 0.133798 BFGS: 57 15:55:25 -115.797115 0.116094 BFGS: 58 15:55:25 -115.798725 0.115024 BFGS: 59 15:55:25 -115.804922 0.115586 BFGS: 60 15:55:26 -115.811521 0.117583 BFGS: 61 15:55:26 -115.817892 0.108049 BFGS: 62 15:55:26 -115.819210 0.092342 BFGS: 63 15:55:27 -115.821273 0.132483 BFGS: 64 15:55:27 -115.823568 0.158988 BFGS: 65 15:55:27 -115.819583 0.149449 BFGS: 66 15:55:28 -115.821287 0.144940 BFGS: 67 15:55:28 -115.813303 0.194824 BFGS: 68 15:55:29 -115.821613 0.259142 BFGS: 69 15:55:29 -115.823625 0.248229 BFGS: 70 15:55:29 -115.825721 0.220874 BFGS: 71 15:55:30 -115.844275 0.203718 BFGS: 72 15:55:30 -115.831164 0.197016 BFGS: 73 15:55:31 -115.844455 0.197843 BFGS: 74 15:55:31 -115.840171 0.214544 BFGS: 75 15:55:31 -115.841466 0.206910 BFGS: 76 15:55:32 -115.849048 0.123079 BFGS: 77 15:55:32 -115.843467 0.080448 BFGS: 78 15:55:32 -115.843827 0.083887 BFGS: 79 15:55:32 -115.844199 0.166895 BFGS: 80 15:55:32 -115.851010 0.230051 BFGS: 81 15:55:32 -115.846237 0.127875 BFGS: 82 15:55:32 -115.854149 0.271705 BFGS: 83 15:55:32 -115.849689 0.163786 BFGS: 84 15:55:32 -115.850855 0.148784 BFGS: 85 15:55:32 -115.852070 0.129705 BFGS: 86 15:55:32 -115.852749 0.065089 BFGS: 87 15:55:32 -115.853325 0.068365 BFGS: 88 15:55:32 -115.854081 0.104080 BFGS: 89 15:55:32 -115.855316 0.149726 BFGS: 90 15:55:32 -115.856983 0.156492 BFGS: 91 15:55:32 -115.858245 0.129446 BFGS: 92 15:55:32 -115.858622 0.068870 BFGS: 93 15:55:33 -115.858680 0.036714 BFGS: 94 15:55:33 -115.858690 0.028898 BFGS: 95 15:55:33 -115.858707 0.019257 BFGS: 96 15:55:34 -115.858741 0.024095 BFGS: 97 15:55:34 -115.858799 0.035090 BFGS: 98 15:55:35 -115.858864 0.033084 BFGS: 99 15:55:35 -115.858903 0.028873 BFGS: 100 15:55:36 -115.858917 0.020017 BFGS: 101 15:55:36 -115.858926 0.021793 BFGS: 102 15:55:36 -115.858941 0.028619 BFGS: 103 15:55:37 -115.858976 0.037888 BFGS: 104 15:55:37 -115.859049 0.047520 BFGS: 105 15:55:37 -115.859163 0.051500 BFGS: 106 15:55:37 -115.859267 0.035360 BFGS: 107 15:55:38 -115.859307 0.012365 BFGS: 108 15:55:38 -115.859313 0.002072 BFGS: 109 15:55:38 -115.859314 0.000706 BFGS: 110 15:55:38 -115.859314 0.000318 BFGS: 111 15:55:39 -115.859314 0.000271 BFGS: 112 15:55:39 -115.859314 0.000908 BFGS: 113 15:55:39 -115.859314 0.002057 BFGS: 114 15:55:40 -115.859314 0.003668 BFGS: 115 15:55:40 -115.859315 0.005197 BFGS: 116 15:55:40 -115.859315 0.005116 BFGS: 117 15:55:41 -115.859315 0.002753 BFGS: 118 15:55:41 -115.859315 0.000624 BFGS: 119 15:55:41 -115.859315 0.000048 BFGS: 120 15:55:42 -115.859315 0.000025 BFGS: 121 15:55:42 -115.859315 0.000025 BFGS: 122 15:55:43 -115.859315 0.000053 BFGS: 123 15:55:43 -115.859315 0.000113 BFGS: 124 15:55:43 -115.859315 0.000214 BFGS: 125 15:55:43 -115.859315 0.000322 BFGS: 126 15:55:44 -115.859315 0.000358 BFGS: 127 15:55:44 -115.859315 0.000234 BFGS: 128 15:55:44 -115.859315 0.000069 BFGS: 129 15:55:45 -115.859315 0.000007 BFGS: 130 15:55:45 -115.859315 0.000000 BFGS: 131 15:55:45 -115.859315 0.000000 BFGS: 132 15:55:46 -115.859315 0.000000 BFGS: 133 15:55:46 -115.859315 0.000000 BFGS: 134 15:55:46 -115.859315 0.000000 BFGS: 135 15:55:46 -115.859315 0.000000 Minimization converged after 135 steps. Maximum force component: 3.3286180154905896e-09 eV/Angstrom Maximum stress component: 8.58610160049028e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.88539733 0.25 0.18749115] [0.11460267 0.75 0.81250885] [0.67182389 0.25 0.10978568] [0.32817611 0.75 0.89021432] [0.57479331 0.25 0.32856794] [0.42520669 0.75 0.67143206] [0.81849676 0.25 0.41724499] [0.18150324 0.75 0.58275501] [0.20311406 0.25 0.21721417] [0.79688594 0.75 0.78278583] [0.72164724 0.25 0.79335993] [0.27835276 0.75 0.20664007] [0.08751513 0.25 0.08397148] [0.91248487 0.75 0.91602852] [0.58147627 0.25 0.90187615] [0.41852373 0.75 0.09812385] [0.38418369 0.25 0.41343969] [0.61581631 0.75 0.58656031] [0.91119947 0.25 0.60376269] [0.08880053 0.75 0.39623731]] cellpar = Cell([[6.233732343925218, -2.353290027637256e-19, 0.01966125916953278], [-5.191300990770948e-19, 5.012020151194223, 5.534164206645231e-18], [0.009324455275140019, 5.333956665848105e-18, 6.216445017766887]]) forces = [[-1.03109883e-09 1.49317231e-27 1.69147665e-09] [ 1.03109883e-09 -1.49317231e-27 -1.69147665e-09] [-1.94688568e-10 1.79478759e-27 2.08233121e-09] [ 1.94688568e-10 -1.79478759e-27 -2.08233121e-09] [ 2.07454217e-09 1.62524697e-28 2.87282200e-10] [-2.07454217e-09 -1.62524697e-28 -2.87282200e-10] [-3.07661355e-10 5.32576433e-28 6.06104348e-10] [ 3.07661355e-10 -5.32576433e-28 -6.06104348e-10] [-2.39118215e-10 -3.12398148e-28 -3.75313655e-10] [ 2.39118215e-10 3.12382704e-28 3.75313655e-10] [-1.54559421e-10 -1.10002691e-28 -1.35516365e-10] [ 1.54559421e-10 1.10002691e-28 1.35516365e-10] [ 5.19575648e-10 -1.61617594e-28 -1.63846721e-10] [-5.19575648e-10 1.61617594e-28 1.63846721e-10] [ 2.89069182e-10 -5.29227772e-28 -6.03114508e-10] [-2.89069182e-10 5.29227772e-28 6.03114508e-10] [ 1.24512710e-09 -1.80584560e-29 3.75160532e-11] [-1.24512710e-09 1.80584560e-29 -3.75160532e-11] [-1.91201434e-09 -2.77893338e-27 -3.32861802e-09] [ 1.91201434e-09 2.77893338e-27 3.32861802e-09]] stress = [6.78843650e-11 1.35194927e-12 8.58610160e-11 1.17155542e-30 1.09754600e-11 6.94517152e-30] energy per atom = -5.716955944864603 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0