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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 ==== 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 15:08:07 -102.467198 8.356809 BFGS: 1 15:08:07 -103.294791 8.196537 BFGS: 2 15:08:07 -104.110333 8.147019 BFGS: 3 15:08:07 -104.938888 8.472483 BFGS: 4 15:08:07 -105.671570 3.790129 BFGS: 5 15:08:07 -105.547616 5.170454 BFGS: 6 15:08:07 -105.717401 1.199615 BFGS: 7 15:08:07 -105.720565 0.861605 BFGS: 8 15:08:07 -105.723370 0.095329 BFGS: 9 15:08:07 -105.724016 0.095313 BFGS: 10 15:08:07 -105.738353 1.189515 BFGS: 11 15:08:07 -105.751745 1.751362 BFGS: 12 15:08:07 -105.765854 2.082760 BFGS: 13 15:08:07 -105.780475 2.287073 BFGS: 14 15:08:07 -105.795278 2.398414 BFGS: 15 15:08:07 -105.809940 2.424962 BFGS: 16 15:08:07 -105.824136 2.358081 BFGS: 17 15:08:07 -105.837518 2.168940 BFGS: 18 15:08:07 -105.849615 1.788382 BFGS: 19 15:08:07 -105.859328 1.010734 BFGS: 20 15:08:08 -105.862414 0.271908 BFGS: 21 15:08:08 -105.862959 0.012684 BFGS: 22 15:08:08 -105.862992 0.004530 BFGS: 23 15:08:08 -105.862992 0.000509 BFGS: 24 15:08:08 -105.862992 0.000180 BFGS: 25 15:08:08 -105.862992 0.000100 BFGS: 26 15:08:08 -105.862992 0.000097 BFGS: 27 15:08:08 -105.862992 0.000093 BFGS: 28 15:08:08 -105.862992 0.000240 BFGS: 29 15:08:08 -105.862992 0.000495 BFGS: 30 15:08:08 -105.862992 0.000905 BFGS: 31 15:08:08 -105.862992 0.001570 BFGS: 32 15:08:08 -105.862992 0.002651 BFGS: 33 15:08:08 -105.862992 0.004419 BFGS: 34 15:08:08 -105.862993 0.007355 BFGS: 35 15:08:08 -105.862994 0.012419 BFGS: 36 15:08:08 -105.862997 0.021868 BFGS: 37 15:08:08 -105.863000 0.029016 BFGS: 38 15:08:08 -105.863004 0.035169 BFGS: 39 15:08:08 -105.863009 0.040983 BFGS: 40 15:08:08 -105.863014 0.046733 BFGS: 41 15:08:08 -105.863019 0.052551 BFGS: 42 15:08:09 -105.863025 0.058497 BFGS: 43 15:08:09 -105.863030 0.064603 BFGS: 44 15:08:09 -105.863036 0.070880 BFGS: 45 15:08:09 -105.863042 0.077334 BFGS: 46 15:08:09 -105.863048 0.083966 BFGS: 47 15:08:09 -105.863055 0.090776 BFGS: 48 15:08:09 -105.863062 0.097767 BFGS: 49 15:08:09 -105.863070 0.104942 BFGS: 50 15:08:09 -105.863078 0.112305 BFGS: 51 15:08:09 -105.863087 0.119865 BFGS: 52 15:08:09 -105.863097 0.127630 BFGS: 53 15:08:09 -105.863107 0.135609 BFGS: 54 15:08:09 -105.863118 0.143812 BFGS: 55 15:08:09 -105.863130 0.152249 BFGS: 56 15:08:09 -105.863143 0.160929 BFGS: 57 15:08:09 -105.863156 0.169861 BFGS: 58 15:08:09 -105.863170 0.179055 BFGS: 59 15:08:09 -105.863184 0.188518 BFGS: 60 15:08:09 -105.863199 0.198260 BFGS: 61 15:08:09 -105.863215 0.208287 BFGS: 62 15:08:09 -105.863231 0.218609 BFGS: 63 15:08:09 -105.863248 0.229232 BFGS: 64 15:08:09 -105.863265 0.240162 BFGS: 65 15:08:09 -105.863282 0.251405 BFGS: 66 15:08:10 -105.863299 0.262959 BFGS: 67 15:08:10 -105.863317 0.274821 BFGS: 68 15:08:10 -105.863335 0.286973 BFGS: 69 15:08:10 -105.863354 0.299369 BFGS: 70 15:08:10 -105.863372 0.311886 BFGS: 71 15:08:10 -105.863389 0.326190 BFGS: 72 15:08:10 -105.863408 0.341219 BFGS: 73 15:08:10 -105.863427 0.356727 BFGS: 74 15:08:10 -105.863448 0.372732 BFGS: 75 15:08:10 -105.863471 0.389317 BFGS: 76 15:08:10 -105.863497 0.406586 BFGS: 77 15:08:10 -105.863526 0.424630 BFGS: 78 15:08:10 -105.863560 0.443509 BFGS: 79 15:08:10 -105.863600 0.463254 BFGS: 80 15:08:10 -105.863647 0.483872 BFGS: 81 15:08:10 -105.863700 0.505357 BFGS: 82 15:08:10 -105.863763 0.527703 BFGS: 83 15:08:10 -105.863836 0.550899 BFGS: 84 15:08:10 -105.863920 0.574939 BFGS: 85 15:08:10 -105.864016 0.599820 BFGS: 86 15:08:10 -105.864126 0.625540 BFGS: 87 15:08:10 -105.864252 0.652101 BFGS: 88 15:08:11 -105.864394 0.679507 BFGS: 89 15:08:11 -105.864555 0.707764 BFGS: 90 15:08:11 -105.864737 0.736881 BFGS: 91 15:08:11 -105.864940 0.766866 BFGS: 92 15:08:11 -105.865166 0.797731 BFGS: 93 15:08:11 -105.865418 0.829487 BFGS: 94 15:08:11 -105.865698 0.862146 BFGS: 95 15:08:11 -105.866006 0.895721 BFGS: 96 15:08:11 -105.866345 0.930226 BFGS: 97 15:08:11 -105.866717 0.965675 BFGS: 98 15:08:11 -105.867124 1.002082 BFGS: 99 15:08:11 -105.867566 1.039463 BFGS: 100 15:08:11 -105.868047 1.077831 BFGS: 101 15:08:11 -105.868567 1.117202 BFGS: 102 15:08:11 -105.869127 1.157591 BFGS: 103 15:08:11 -105.869730 1.199014 BFGS: 104 15:08:11 -105.870375 1.241486 BFGS: 105 15:08:11 -105.871063 1.285024 BFGS: 106 15:08:11 -105.871795 1.329642 BFGS: 107 15:08:12 -105.872571 1.375358 BFGS: 108 15:08:12 -105.873389 1.422186 BFGS: 109 15:08:12 -105.874249 1.470145 BFGS: 110 15:08:12 -105.875149 1.519250 BFGS: 111 15:08:12 -105.876085 1.569520 BFGS: 112 15:08:12 -105.877055 1.620973 BFGS: 113 15:08:12 -105.878054 1.673629 BFGS: 114 15:08:12 -105.879076 1.727515 BFGS: 115 15:08:12 -105.880114 1.782692 BFGS: 116 15:08:12 -105.881156 1.838661 BFGS: 117 15:08:12 -105.882195 1.896204 BFGS: 118 15:08:12 -105.883223 1.955244 BFGS: 119 15:08:12 -105.884232 2.015792 BFGS: 120 15:08:12 -105.885213 2.077856 BFGS: 121 15:08:12 -105.886155 2.141440 BFGS: 122 15:08:12 -105.887051 2.206536 BFGS: 123 15:08:12 -105.887892 2.273110 BFGS: 124 15:08:12 -105.888675 2.341079 BFGS: 125 15:08:12 -105.889404 2.410264 BFGS: 126 15:08:13 -105.890098 2.480290 BFGS: 127 15:08:13 -105.890807 2.550373 BFGS: 128 15:08:13 -105.891636 2.618915 BFGS: 129 15:08:13 -105.892764 2.683032 BFGS: 130 15:08:13 -105.894457 2.738549 BFGS: 131 15:08:13 -105.897062 2.780623 BFGS: 132 15:08:13 -105.900993 2.804589 BFGS: 133 15:08:13 -105.906728 2.806691 BFGS: 134 15:08:13 -105.914843 2.784061 BFGS: 135 15:08:13 -105.926143 2.733131 BFGS: 136 15:08:13 -105.941977 2.646363 BFGS: 137 15:08:13 -105.964979 2.506000 BFGS: 138 15:08:13 -105.996935 2.298436 BFGS: 139 15:08:13 -106.036204 2.039971 BFGS: 140 15:08:13 -106.083427 1.735622 BFGS: 141 15:08:14 -106.136277 1.394805 BFGS: 142 15:08:14 -106.192167 1.005873 BFGS: 143 15:08:14 -106.245966 0.550580 BFGS: 144 15:08:14 -106.288118 0.211090 BFGS: 145 15:08:14 -106.309264 0.459334 BFGS: 146 15:08:14 -106.311441 0.163105 BFGS: 147 15:08:14 -106.313056 0.158809 BFGS: 148 15:08:14 -106.313838 0.144282 BFGS: 149 15:08:14 -106.314012 0.029575 BFGS: 150 15:08:14 -106.314027 0.001580 BFGS: 151 15:08:14 -106.314027 0.000294 BFGS: 152 15:08:14 -106.314027 0.000002 BFGS: 153 15:08:14 -106.314027 0.000000 BFGS: 154 15:08:14 -106.314027 0.000000 Minimization converged after 154 steps. Maximum force component: 4.699681737310842e-11 eV/Angstrom Maximum stress component: 6.039146671084569e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 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 5.80313325e-30 2.49804367e-01] [1.00000000e+00 0.00000000e+00 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([[2.51146564688463, -8.303782833742841e-18, 2.4587837154667443e-16], [-1.255732823442315, 2.17499305093402, 1.9855166698832602e-14], [4.3472561924435095e-15, 3.2703326843433143e-13, 19.47084713929943]]) forces = [[-1.04856053e-26 -7.89363053e-25 -4.69968174e-11] [ 1.04898979e-26 7.89363053e-25 4.69968174e-11] [-1.04850550e-26 -7.89365340e-25 -4.69968174e-11] [ 1.04916590e-26 7.89361527e-25 4.69968174e-11] [-1.04881369e-26 -7.89363815e-25 -4.69968174e-11] [ 1.04920992e-26 7.89361527e-25 4.69968174e-11] [-1.01530675e-26 -7.64023374e-25 -4.54881936e-11] [ 1.01579104e-26 7.64018036e-25 4.54881936e-11] [-1.01565896e-26 -7.64021086e-25 -4.54881936e-11] [ 1.01618728e-26 7.64020323e-25 4.54881936e-11] [-1.01535077e-26 -7.64023374e-25 -4.54881936e-11] [ 1.01584607e-26 7.64017273e-25 4.54881936e-11]] stress = [ 6.03914667e-11 6.03914667e-11 1.12653668e-12 -1.02561393e-24 -1.19859360e-26 1.27454672e-26] energy per atom = -8.756610769214426 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0