element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:08:56 -102.467198 8.356809 BFGS: 1 16:08:57 -103.294791 8.196537 BFGS: 2 16:08:57 -104.110333 8.147019 BFGS: 3 16:08:57 -104.938888 8.472483 BFGS: 4 16:08:57 -105.671570 3.790129 BFGS: 5 16:08:57 -105.547616 5.170454 BFGS: 6 16:08:57 -105.717401 1.199615 BFGS: 7 16:08:57 -105.720565 0.861605 BFGS: 8 16:08:57 -105.723370 0.095329 BFGS: 9 16:08:57 -105.724016 0.095313 BFGS: 10 16:08:57 -105.738353 1.189515 BFGS: 11 16:08:57 -105.751745 1.751362 BFGS: 12 16:08:57 -105.765854 2.082760 BFGS: 13 16:08:57 -105.780475 2.287073 BFGS: 14 16:08:57 -105.795278 2.398414 BFGS: 15 16:08:57 -105.809940 2.424962 BFGS: 16 16:08:57 -105.824136 2.358081 BFGS: 17 16:08:57 -105.837518 2.168940 BFGS: 18 16:08:57 -105.849615 1.788382 BFGS: 19 16:08:57 -105.859328 1.010734 BFGS: 20 16:08:58 -105.862414 0.271908 BFGS: 21 16:08:58 -105.862959 0.012684 BFGS: 22 16:08:58 -105.862992 0.004530 BFGS: 23 16:08:58 -105.862992 0.000509 BFGS: 24 16:08:58 -105.862992 0.000180 BFGS: 25 16:08:58 -105.862992 0.000100 BFGS: 26 16:08:59 -105.862992 0.000097 BFGS: 27 16:08:59 -105.862992 0.000093 BFGS: 28 16:08:59 -105.862992 0.000240 BFGS: 29 16:08:59 -105.862992 0.000495 BFGS: 30 16:08:59 -105.862992 0.000905 BFGS: 31 16:08:59 -105.862992 0.001570 BFGS: 32 16:08:59 -105.862992 0.002651 BFGS: 33 16:08:59 -105.862992 0.004419 BFGS: 34 16:08:59 -105.862993 0.007355 BFGS: 35 16:09:00 -105.862994 0.012419 BFGS: 36 16:09:00 -105.862997 0.021868 BFGS: 37 16:09:00 -105.863000 0.029016 BFGS: 38 16:09:00 -105.863004 0.035169 BFGS: 39 16:09:00 -105.863009 0.040983 BFGS: 40 16:09:01 -105.863014 0.046733 BFGS: 41 16:09:01 -105.863019 0.052551 BFGS: 42 16:09:01 -105.863025 0.058497 BFGS: 43 16:09:01 -105.863030 0.064603 BFGS: 44 16:09:01 -105.863036 0.070880 BFGS: 45 16:09:02 -105.863042 0.077334 BFGS: 46 16:09:02 -105.863048 0.083966 BFGS: 47 16:09:02 -105.863055 0.090776 BFGS: 48 16:09:02 -105.863062 0.097767 BFGS: 49 16:09:02 -105.863070 0.104942 BFGS: 50 16:09:03 -105.863078 0.112305 BFGS: 51 16:09:03 -105.863087 0.119865 BFGS: 52 16:09:03 -105.863097 0.127630 BFGS: 53 16:09:03 -105.863107 0.135609 BFGS: 54 16:09:04 -105.863118 0.143812 BFGS: 55 16:09:04 -105.863130 0.152249 BFGS: 56 16:09:04 -105.863143 0.160929 BFGS: 57 16:09:05 -105.863156 0.169861 BFGS: 58 16:09:05 -105.863170 0.179055 BFGS: 59 16:09:05 -105.863184 0.188518 BFGS: 60 16:09:05 -105.863199 0.198260 BFGS: 61 16:09:05 -105.863215 0.208287 BFGS: 62 16:09:05 -105.863231 0.218609 BFGS: 63 16:09:05 -105.863248 0.229232 BFGS: 64 16:09:05 -105.863265 0.240162 BFGS: 65 16:09:05 -105.863282 0.251405 BFGS: 66 16:09:06 -105.863299 0.262959 BFGS: 67 16:09:06 -105.863317 0.274821 BFGS: 68 16:09:06 -105.863335 0.286973 BFGS: 69 16:09:06 -105.863354 0.299369 BFGS: 70 16:09:06 -105.863372 0.311886 BFGS: 71 16:09:07 -105.863389 0.326190 BFGS: 72 16:09:07 -105.863408 0.341219 BFGS: 73 16:09:07 -105.863427 0.356727 BFGS: 74 16:09:07 -105.863448 0.372732 BFGS: 75 16:09:07 -105.863471 0.389317 BFGS: 76 16:09:07 -105.863497 0.406586 BFGS: 77 16:09:08 -105.863526 0.424630 BFGS: 78 16:09:08 -105.863560 0.443509 BFGS: 79 16:09:08 -105.863600 0.463254 BFGS: 80 16:09:08 -105.863647 0.483872 BFGS: 81 16:09:08 -105.863700 0.505357 BFGS: 82 16:09:09 -105.863763 0.527703 BFGS: 83 16:09:09 -105.863836 0.550899 BFGS: 84 16:09:09 -105.863920 0.574939 BFGS: 85 16:09:09 -105.864016 0.599820 BFGS: 86 16:09:09 -105.864126 0.625540 BFGS: 87 16:09:09 -105.864252 0.652101 BFGS: 88 16:09:09 -105.864394 0.679507 BFGS: 89 16:09:09 -105.864555 0.707764 BFGS: 90 16:09:09 -105.864737 0.736881 BFGS: 91 16:09:09 -105.864940 0.766866 BFGS: 92 16:09:09 -105.865166 0.797731 BFGS: 93 16:09:09 -105.865418 0.829487 BFGS: 94 16:09:09 -105.865698 0.862146 BFGS: 95 16:09:09 -105.866006 0.895721 BFGS: 96 16:09:10 -105.866345 0.930226 BFGS: 97 16:09:10 -105.866717 0.965675 BFGS: 98 16:09:10 -105.867124 1.002082 BFGS: 99 16:09:10 -105.867566 1.039463 BFGS: 100 16:09:10 -105.868047 1.077831 BFGS: 101 16:09:10 -105.868567 1.117202 BFGS: 102 16:09:10 -105.869127 1.157591 BFGS: 103 16:09:10 -105.869730 1.199014 BFGS: 104 16:09:10 -105.870375 1.241486 BFGS: 105 16:09:10 -105.871063 1.285024 BFGS: 106 16:09:10 -105.871795 1.329642 BFGS: 107 16:09:10 -105.872571 1.375358 BFGS: 108 16:09:10 -105.873389 1.422186 BFGS: 109 16:09:10 -105.874249 1.470145 BFGS: 110 16:09:11 -105.875149 1.519250 BFGS: 111 16:09:11 -105.876085 1.569520 BFGS: 112 16:09:11 -105.877055 1.620973 BFGS: 113 16:09:11 -105.878054 1.673629 BFGS: 114 16:09:11 -105.879076 1.727515 BFGS: 115 16:09:11 -105.880114 1.782692 BFGS: 116 16:09:12 -105.881156 1.838661 BFGS: 117 16:09:12 -105.882195 1.896204 BFGS: 118 16:09:12 -105.883223 1.955244 BFGS: 119 16:09:12 -105.884232 2.015792 BFGS: 120 16:09:12 -105.885213 2.077856 BFGS: 121 16:09:12 -105.886155 2.141440 BFGS: 122 16:09:12 -105.887051 2.206536 BFGS: 123 16:09:12 -105.887892 2.273110 BFGS: 124 16:09:12 -105.888675 2.341079 BFGS: 125 16:09:12 -105.889404 2.410264 BFGS: 126 16:09:12 -105.890098 2.480290 BFGS: 127 16:09:13 -105.890807 2.550373 BFGS: 128 16:09:13 -105.891636 2.618915 BFGS: 129 16:09:13 -105.892764 2.683032 BFGS: 130 16:09:13 -105.894457 2.738549 BFGS: 131 16:09:13 -105.897062 2.780623 BFGS: 132 16:09:13 -105.900993 2.804589 BFGS: 133 16:09:13 -105.906728 2.806691 BFGS: 134 16:09:14 -105.914843 2.784061 BFGS: 135 16:09:14 -105.926143 2.733131 BFGS: 136 16:09:14 -105.941977 2.646363 BFGS: 137 16:09:14 -105.964979 2.505999 BFGS: 138 16:09:14 -105.996935 2.298435 BFGS: 139 16:09:15 -106.036204 2.039971 BFGS: 140 16:09:15 -106.083427 1.735622 BFGS: 141 16:09:15 -106.136277 1.394805 BFGS: 142 16:09:15 -106.192167 1.005873 BFGS: 143 16:09:15 -106.245966 0.550580 BFGS: 144 16:09:15 -106.288118 0.211090 BFGS: 145 16:09:16 -106.309264 0.459334 BFGS: 146 16:09:16 -106.311441 0.163105 BFGS: 147 16:09:16 -106.313056 0.158810 BFGS: 148 16:09:16 -106.313838 0.144282 BFGS: 149 16:09:16 -106.314012 0.029575 BFGS: 150 16:09:16 -106.314027 0.001580 BFGS: 151 16:09:17 -106.314027 0.000294 BFGS: 152 16:09:17 -106.314027 0.000002 BFGS: 153 16:09:17 -106.314027 0.000000 BFGS: 154 16:09:17 -106.314027 0.000000 Minimization converged after 154 steps. Maximum force component: 4.7003847023738614e-11 eV/Angstrom Maximum stress component: 6.040244562986994e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.31767855e-29 2.32125330e-29 4.16852127e-01] [0.00000000e+00 1.03900403e-16 5.83147873e-01] [6.66666667e-01 3.33333333e-01 7.50185460e-01] [6.66666667e-01 3.33333333e-01 9.16481206e-01] [3.33333333e-01 6.66666667e-01 8.35187938e-02] [3.33333333e-01 6.66666667e-01 2.49814540e-01] [1.14897458e-17 4.64250660e-29 2.49804367e-01] [1.00000000e+00 4.64250660e-29 7.50195633e-01] [6.66666667e-01 3.33333333e-01 5.83137700e-01] [6.66666667e-01 3.33333333e-01 8.35289664e-02] [3.33333333e-01 6.66666667e-01 9.16471034e-01] [3.33333333e-01 6.66666667e-01 4.16862300e-01]] cellpar = Cell([[2.511465646884632, -8.171383416507103e-18, 1.1017198975433717e-15], [-1.255732823442316, 2.1749930509340185, 2.0610676971229414e-14], [1.1136843588624365e-14, 3.62933535963082e-13, 19.47084713929943]]) forces = [[-2.68819575e-26 -8.76142809e-25 -4.70038470e-11] [ 2.68850394e-26 8.76147385e-25 4.70038470e-11] [-2.68832783e-26 -8.76142809e-25 -4.70038470e-11] [ 2.68868005e-26 8.76147385e-25 4.70038470e-11] [-2.68830582e-26 -8.76141284e-25 -4.70038470e-11] [ 2.68865803e-26 8.76147385e-25 4.70038470e-11] [-2.60160985e-26 -8.48014095e-25 -4.54946604e-11] [ 2.60262246e-26 8.48010282e-25 4.54946604e-11] [-2.60174193e-26 -8.48014857e-25 -4.54946604e-11] [ 2.60306272e-26 8.48011807e-25 4.54946604e-11] [-2.60218219e-26 -8.48013332e-25 -4.54946604e-11] [ 2.60272152e-26 8.48011044e-25 4.54946604e-11]] stress = [ 6.04024456e-11 6.04024456e-11 1.12651091e-12 -1.14656275e-24 -1.82241839e-26 -7.51604638e-27] energy per atom = -8.75661076921442 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0