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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 15:08:08 -93.225725 12.582291 BFGS: 1 15:08:08 -94.341975 6.461242 BFGS: 2 15:08:08 -94.384978 1.436608 BFGS: 3 15:08:08 -94.414433 1.719491 BFGS: 4 15:08:08 -94.201281 9.277151 BFGS: 5 15:08:08 -94.442121 1.598013 BFGS: 6 15:08:08 -94.459919 1.069142 BFGS: 7 15:08:08 -94.457807 1.799662 BFGS: 8 15:08:08 -94.468648 0.211741 BFGS: 9 15:08:08 -94.469630 0.102385 BFGS: 10 15:08:08 -94.471901 0.421817 BFGS: 11 15:08:08 -94.475877 0.857067 BFGS: 12 15:08:08 -94.489166 1.774798 BFGS: 13 15:08:08 -94.503573 2.354803 BFGS: 14 15:08:08 -94.519445 2.756158 BFGS: 15 15:08:08 -94.536315 3.047843 BFGS: 16 15:08:08 -94.553808 3.254668 BFGS: 17 15:08:09 -94.571606 3.383237 BFGS: 18 15:08:09 -94.589401 3.429950 BFGS: 19 15:08:09 -94.606881 3.382077 BFGS: 20 15:08:09 -94.623730 3.214813 BFGS: 21 15:08:09 -94.639622 2.882098 BFGS: 22 15:08:09 -94.654202 2.287614 BFGS: 23 15:08:09 -94.666710 1.133060 BFGS: 24 15:08:09 -94.671169 0.483537 BFGS: 25 15:08:09 -94.672782 0.047718 BFGS: 26 15:08:09 -94.672807 0.001311 BFGS: 27 15:08:09 -94.672807 0.000353 BFGS: 28 15:08:09 -94.672807 0.000087 BFGS: 29 15:08:09 -94.672807 0.000052 BFGS: 30 15:08:09 -94.672807 0.000053 BFGS: 31 15:08:09 -94.672807 0.000149 BFGS: 32 15:08:09 -94.672807 0.000279 BFGS: 33 15:08:09 -94.672807 0.000503 BFGS: 34 15:08:09 -94.672807 0.000850 BFGS: 35 15:08:09 -94.672807 0.001418 BFGS: 36 15:08:09 -94.672807 0.002336 BFGS: 37 15:08:10 -94.672807 0.003847 BFGS: 38 15:08:10 -94.672807 0.006395 BFGS: 39 15:08:10 -94.672808 0.011031 BFGS: 40 15:08:10 -94.672810 0.017783 BFGS: 41 15:08:10 -94.672812 0.023427 BFGS: 42 15:08:10 -94.672814 0.029389 BFGS: 43 15:08:10 -94.671640 0.299533 BFGS: 44 15:08:10 -94.672824 0.000761 BFGS: 45 15:08:10 -94.672824 0.000440 BFGS: 46 15:08:10 -94.672824 0.001292 BFGS: 47 15:08:10 -94.672824 0.002595 BFGS: 48 15:08:10 -94.672824 0.005528 BFGS: 49 15:08:10 -94.672826 0.009920 BFGS: 50 15:08:10 -94.672829 0.017645 BFGS: 51 15:08:10 -94.672832 0.023186 BFGS: 52 15:08:10 -94.672837 0.027810 BFGS: 53 15:08:10 -94.672841 0.032045 BFGS: 54 15:08:10 -94.672846 0.036117 BFGS: 55 15:08:10 -94.672851 0.040131 BFGS: 56 15:08:10 -94.672857 0.044137 BFGS: 57 15:08:10 -94.672863 0.048160 BFGS: 58 15:08:11 -94.672869 0.052206 BFGS: 59 15:08:11 -94.672876 0.056276 BFGS: 60 15:08:11 -94.672883 0.060368 BFGS: 61 15:08:11 -94.672891 0.064479 BFGS: 62 15:08:11 -94.672900 0.068607 BFGS: 63 15:08:11 -94.672909 0.072750 BFGS: 64 15:08:11 -94.672920 0.076911 BFGS: 65 15:08:11 -94.672931 0.081091 BFGS: 66 15:08:11 -94.672943 0.085292 BFGS: 67 15:08:11 -94.672957 0.089519 BFGS: 68 15:08:11 -94.672971 0.093772 BFGS: 69 15:08:11 -94.672987 0.098055 BFGS: 70 15:08:11 -94.673004 0.102369 BFGS: 71 15:08:11 -94.673022 0.106715 BFGS: 72 15:08:11 -94.673041 0.111093 BFGS: 73 15:08:11 -94.673062 0.115505 BFGS: 74 15:08:11 -94.673083 0.119951 BFGS: 75 15:08:11 -94.673106 0.124431 BFGS: 76 15:08:11 -94.673131 0.128946 BFGS: 77 15:08:11 -94.673156 0.133499 BFGS: 78 15:08:11 -94.673183 0.138090 BFGS: 79 15:08:12 -94.673211 0.142722 BFGS: 80 15:08:12 -94.673240 0.147399 BFGS: 81 15:08:12 -94.673270 0.152124 BFGS: 82 15:08:12 -94.673302 0.156901 BFGS: 83 15:08:12 -94.673335 0.161736 BFGS: 84 15:08:12 -94.673369 0.166633 BFGS: 85 15:08:12 -94.673404 0.171599 BFGS: 86 15:08:12 -94.673440 0.176637 BFGS: 87 15:08:12 -94.673477 0.181754 BFGS: 88 15:08:12 -94.673516 0.186955 BFGS: 89 15:08:12 -94.673555 0.192243 BFGS: 90 15:08:12 -94.673595 0.197624 BFGS: 91 15:08:12 -94.673636 0.203098 BFGS: 92 15:08:12 -94.673678 0.208668 BFGS: 93 15:08:12 -94.673721 0.214332 BFGS: 94 15:08:12 -94.673764 0.220088 BFGS: 95 15:08:12 -94.673808 0.225931 BFGS: 96 15:08:12 -94.673853 0.231853 BFGS: 97 15:08:12 -94.673898 0.237843 BFGS: 98 15:08:13 -94.673944 0.243883 BFGS: 99 15:08:13 -94.673990 0.249951 BFGS: 100 15:08:13 -94.674037 0.256016 BFGS: 101 15:08:13 -94.674084 0.262038 BFGS: 102 15:08:13 -94.674133 0.267963 BFGS: 103 15:08:13 -94.674181 0.273722 BFGS: 104 15:08:13 -94.674231 0.279228 BFGS: 105 15:08:13 -94.674282 0.284370 BFGS: 106 15:08:13 -94.674334 0.289008 BFGS: 107 15:08:13 -94.674388 0.292969 BFGS: 108 15:08:13 -94.674444 0.296032 BFGS: 109 15:08:13 -94.674504 0.297924 BFGS: 110 15:08:13 -94.674570 0.298302 BFGS: 111 15:08:13 -94.674643 0.296740 BFGS: 112 15:08:13 -94.674726 0.292717 BFGS: 113 15:08:13 -94.674825 0.285599 BFGS: 114 15:08:13 -94.674946 0.274647 BFGS: 115 15:08:14 -94.675096 0.259037 BFGS: 116 15:08:14 -94.675286 0.237948 BFGS: 117 15:08:14 -94.675530 0.210768 BFGS: 118 15:08:14 -94.675838 0.177446 BFGS: 119 15:08:14 -94.676220 0.159566 BFGS: 120 15:08:14 -94.676681 0.166163 BFGS: 121 15:08:14 -94.677222 0.172830 BFGS: 122 15:08:14 -94.677849 0.179560 BFGS: 123 15:08:14 -94.678572 0.186352 BFGS: 124 15:08:14 -94.679404 0.193201 BFGS: 125 15:08:14 -94.680360 0.200100 BFGS: 126 15:08:14 -94.681455 0.207041 BFGS: 127 15:08:14 -94.682705 0.226809 BFGS: 128 15:08:14 -94.684124 0.278513 BFGS: 129 15:08:14 -94.685730 0.332393 BFGS: 130 15:08:14 -94.687540 0.388683 BFGS: 131 15:08:14 -94.689573 0.447539 BFGS: 132 15:08:15 -94.691851 0.509220 BFGS: 133 15:08:15 -94.694385 0.573460 BFGS: 134 15:08:15 -94.697253 0.642110 BFGS: 135 15:08:15 -94.700186 0.706439 BFGS: 136 15:08:15 -94.705792 0.839219 BFGS: 137 15:08:15 -94.707880 0.873415 BFGS: 138 15:08:15 -94.711991 0.955196 BFGS: 139 15:08:15 -94.716054 1.028561 BFGS: 140 15:08:15 -94.720760 1.108218 BFGS: 141 15:08:15 -94.725927 1.188550 BFGS: 142 15:08:15 -94.731765 1.271439 BFGS: 143 15:08:15 -94.738238 1.353787 BFGS: 144 15:08:15 -94.745578 1.435712 BFGS: 145 15:08:16 -94.753731 1.512393 BFGS: 146 15:08:16 -94.763210 1.582728 BFGS: 147 15:08:16 -94.773512 1.635050 BFGS: 148 15:08:16 -94.787267 1.663161 BFGS: 149 15:08:16 -94.798307 1.649518 BFGS: 150 15:08:16 -94.823498 1.460228 BFGS: 151 15:08:16 -94.832822 1.357646 BFGS: 152 15:08:16 -94.853666 1.039868 BFGS: 153 15:08:16 -94.875735 0.663292 BFGS: 154 15:08:16 -94.899483 0.454619 BFGS: 155 15:08:16 -94.924101 0.408174 BFGS: 156 15:08:16 -94.949319 0.357918 BFGS: 157 15:08:16 -94.975119 0.302579 BFGS: 158 15:08:17 -94.995963 0.261764 BFGS: 159 15:08:17 -95.015000 0.195668 BFGS: 160 15:08:17 -95.032042 0.076128 BFGS: 161 15:08:17 -95.038230 0.034992 BFGS: 162 15:08:17 -95.040658 0.054191 BFGS: 163 15:08:17 -95.040685 0.060230 BFGS: 164 15:08:17 -95.040692 0.061421 BFGS: 165 15:08:17 -95.040710 0.062266 BFGS: 166 15:08:17 -95.040760 0.061166 BFGS: 167 15:08:17 -95.040858 0.053856 BFGS: 168 15:08:17 -95.041009 0.034240 BFGS: 169 15:08:17 -95.041124 0.009658 BFGS: 170 15:08:17 -95.041160 0.002454 BFGS: 171 15:08:17 -95.041164 0.000632 BFGS: 172 15:08:18 -95.041164 0.000058 BFGS: 173 15:08:18 -95.041164 0.000001 BFGS: 174 15:08:18 -95.041164 0.000000 BFGS: 175 15:08:18 -95.041164 0.000000 Minimization converged after 175 steps. Maximum force component: 1.0054547286342684e-09 eV/Angstrom Maximum stress component: 2.314850279610293e-10 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 4.16928369e-01] [0.00000000e+00 1.03900403e-16 5.83071631e-01] [6.66666667e-01 3.33333333e-01 7.50261702e-01] [6.66666667e-01 3.33333333e-01 9.16404964e-01] [3.33333333e-01 6.66666667e-01 8.35950358e-02] [3.33333333e-01 6.66666667e-01 2.49738298e-01] [1.14897458e-17 0.00000000e+00 2.49721559e-01] [1.00000000e+00 0.00000000e+00 7.50278441e-01] [6.66666667e-01 3.33333333e-01 5.83054892e-01] [6.66666667e-01 3.33333333e-01 8.36117747e-02] [3.33333333e-01 6.66666667e-01 9.16388225e-01] [3.33333333e-01 6.66666667e-01 4.16945108e-01]] cellpar = Cell([[2.506935929608545, -1.6249198821962355e-17, 2.468245864864197e-16], [-1.2534679648042726, 2.1710702007009575, 1.8285635288843314e-14], [4.467158698718824e-15, 3.23814886300835e-13, 18.682334710472187]]) forces = [[-2.40413463e-25 -1.74272220e-23 -1.00545473e-09] [ 2.40418297e-25 1.74272212e-23 1.00545473e-09] [-2.40411266e-25 -1.74272212e-23 -1.00545473e-09] [ 2.40415660e-25 1.74272243e-23 1.00545473e-09] [-2.40414287e-25 -1.74272212e-23 -1.00545473e-09] [ 2.40417789e-25 1.74272212e-23 1.00545473e-09] [-1.10129854e-25 -7.98335283e-24 -4.60595250e-10] [ 1.10128728e-25 7.98335283e-24 4.60595250e-10] [-1.10132244e-25 -7.98335130e-24 -4.60595250e-10] [ 1.10127685e-25 7.98335054e-24 4.60595250e-10] [-1.10132244e-25 -7.98334978e-24 -4.60595250e-10] [ 1.10128728e-25 7.98335283e-24 4.60595250e-10]] stress = [-2.31485028e-10 -2.31485028e-10 7.04619428e-11 3.35882933e-24 1.45341601e-25 -3.66730136e-26] energy per atom = -7.822420772277194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0