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 10:35:42 -93.225725 12.582291 BFGS: 1 10:35:43 -94.341975 6.461242 BFGS: 2 10:35:43 -94.384978 1.436608 BFGS: 3 10:35:43 -94.414433 1.719491 BFGS: 4 10:35:44 -94.201281 9.277151 BFGS: 5 10:35:44 -94.442121 1.598013 BFGS: 6 10:35:44 -94.459919 1.069142 BFGS: 7 10:35:45 -94.457807 1.799662 BFGS: 8 10:35:45 -94.468648 0.211741 BFGS: 9 10:35:46 -94.469630 0.102385 BFGS: 10 10:35:46 -94.471901 0.421817 BFGS: 11 10:35:46 -94.475877 0.857067 BFGS: 12 10:35:47 -94.489166 1.774798 BFGS: 13 10:35:47 -94.503573 2.354803 BFGS: 14 10:35:48 -94.519445 2.756158 BFGS: 15 10:35:48 -94.536315 3.047843 BFGS: 16 10:35:48 -94.553808 3.254668 BFGS: 17 10:35:49 -94.571606 3.383237 BFGS: 18 10:35:49 -94.589401 3.429950 BFGS: 19 10:35:50 -94.606881 3.382077 BFGS: 20 10:35:50 -94.623730 3.214813 BFGS: 21 10:35:50 -94.639622 2.882098 BFGS: 22 10:35:51 -94.654202 2.287614 BFGS: 23 10:35:51 -94.666710 1.133060 BFGS: 24 10:35:51 -94.671169 0.483537 BFGS: 25 10:35:52 -94.672782 0.047718 BFGS: 26 10:35:52 -94.672807 0.001311 BFGS: 27 10:35:53 -94.672807 0.000353 BFGS: 28 10:35:53 -94.672807 0.000087 BFGS: 29 10:35:54 -94.672807 0.000052 BFGS: 30 10:35:54 -94.672807 0.000053 BFGS: 31 10:35:55 -94.672807 0.000149 BFGS: 32 10:35:55 -94.672807 0.000279 BFGS: 33 10:35:56 -94.672807 0.000503 BFGS: 34 10:35:56 -94.672807 0.000850 BFGS: 35 10:35:56 -94.672807 0.001418 BFGS: 36 10:35:57 -94.672807 0.002336 BFGS: 37 10:35:57 -94.672807 0.003847 BFGS: 38 10:35:58 -94.672807 0.006395 BFGS: 39 10:35:58 -94.672808 0.011031 BFGS: 40 10:35:59 -94.672810 0.017783 BFGS: 41 10:35:59 -94.672812 0.023427 BFGS: 42 10:35:59 -94.672814 0.029389 BFGS: 43 10:36:00 -94.671640 0.299533 BFGS: 44 10:36:00 -94.672824 0.000761 BFGS: 45 10:36:00 -94.672824 0.000440 BFGS: 46 10:36:01 -94.672824 0.001292 BFGS: 47 10:36:01 -94.672824 0.002595 BFGS: 48 10:36:01 -94.672824 0.005528 BFGS: 49 10:36:02 -94.672826 0.009920 BFGS: 50 10:36:02 -94.672829 0.017645 BFGS: 51 10:36:03 -94.672832 0.023186 BFGS: 52 10:36:03 -94.672837 0.027810 BFGS: 53 10:36:03 -94.672841 0.032045 BFGS: 54 10:36:04 -94.672846 0.036117 BFGS: 55 10:36:04 -94.672851 0.040131 BFGS: 56 10:36:04 -94.672857 0.044137 BFGS: 57 10:36:05 -94.672863 0.048160 BFGS: 58 10:36:05 -94.672869 0.052206 BFGS: 59 10:36:06 -94.672876 0.056276 BFGS: 60 10:36:06 -94.672883 0.060368 BFGS: 61 10:36:06 -94.672891 0.064479 BFGS: 62 10:36:07 -94.672900 0.068607 BFGS: 63 10:36:07 -94.672909 0.072750 BFGS: 64 10:36:07 -94.672920 0.076911 BFGS: 65 10:36:08 -94.672931 0.081091 BFGS: 66 10:36:08 -94.672943 0.085292 BFGS: 67 10:36:09 -94.672957 0.089519 BFGS: 68 10:36:09 -94.672971 0.093772 BFGS: 69 10:36:09 -94.672987 0.098055 BFGS: 70 10:36:10 -94.673004 0.102369 BFGS: 71 10:36:10 -94.673022 0.106715 BFGS: 72 10:36:10 -94.673041 0.111093 BFGS: 73 10:36:11 -94.673062 0.115505 BFGS: 74 10:36:11 -94.673083 0.119951 BFGS: 75 10:36:12 -94.673106 0.124431 BFGS: 76 10:36:12 -94.673131 0.128946 BFGS: 77 10:36:12 -94.673156 0.133499 BFGS: 78 10:36:13 -94.673183 0.138090 BFGS: 79 10:36:13 -94.673211 0.142722 BFGS: 80 10:36:14 -94.673240 0.147399 BFGS: 81 10:36:14 -94.673270 0.152124 BFGS: 82 10:36:14 -94.673302 0.156901 BFGS: 83 10:36:15 -94.673335 0.161736 BFGS: 84 10:36:15 -94.673369 0.166633 BFGS: 85 10:36:16 -94.673404 0.171599 BFGS: 86 10:36:16 -94.673440 0.176637 BFGS: 87 10:36:16 -94.673477 0.181754 BFGS: 88 10:36:17 -94.673516 0.186955 BFGS: 89 10:36:18 -94.673555 0.192243 BFGS: 90 10:36:18 -94.673595 0.197624 BFGS: 91 10:36:18 -94.673636 0.203098 BFGS: 92 10:36:19 -94.673678 0.208668 BFGS: 93 10:36:19 -94.673721 0.214332 BFGS: 94 10:36:20 -94.673764 0.220088 BFGS: 95 10:36:20 -94.673808 0.225931 BFGS: 96 10:36:20 -94.673853 0.231853 BFGS: 97 10:36:21 -94.673898 0.237843 BFGS: 98 10:36:21 -94.673944 0.243883 BFGS: 99 10:36:22 -94.673990 0.249951 BFGS: 100 10:36:22 -94.674037 0.256016 BFGS: 101 10:36:23 -94.674084 0.262038 BFGS: 102 10:36:23 -94.674133 0.267963 BFGS: 103 10:36:24 -94.674181 0.273722 BFGS: 104 10:36:25 -94.674231 0.279228 BFGS: 105 10:36:25 -94.674282 0.284370 BFGS: 106 10:36:26 -94.674334 0.289008 BFGS: 107 10:36:27 -94.674388 0.292969 BFGS: 108 10:36:27 -94.674444 0.296032 BFGS: 109 10:36:28 -94.674504 0.297924 BFGS: 110 10:36:29 -94.674570 0.298302 BFGS: 111 10:36:30 -94.674643 0.296740 BFGS: 112 10:36:30 -94.674726 0.292717 BFGS: 113 10:36:31 -94.674825 0.285599 BFGS: 114 10:36:32 -94.674946 0.274647 BFGS: 115 10:36:33 -94.675096 0.259037 BFGS: 116 10:36:33 -94.675286 0.237949 BFGS: 117 10:36:34 -94.675530 0.210768 BFGS: 118 10:36:35 -94.675838 0.177446 BFGS: 119 10:36:36 -94.676220 0.159566 BFGS: 120 10:36:37 -94.676681 0.166163 BFGS: 121 10:36:37 -94.677222 0.172830 BFGS: 122 10:36:38 -94.677849 0.179560 BFGS: 123 10:36:39 -94.678572 0.186352 BFGS: 124 10:36:40 -94.679404 0.193201 BFGS: 125 10:36:40 -94.680360 0.200100 BFGS: 126 10:36:41 -94.681455 0.207041 BFGS: 127 10:36:42 -94.682705 0.226809 BFGS: 128 10:36:43 -94.684124 0.278513 BFGS: 129 10:36:43 -94.685730 0.332393 BFGS: 130 10:36:44 -94.687540 0.388683 BFGS: 131 10:36:45 -94.689573 0.447539 BFGS: 132 10:36:46 -94.691851 0.509220 BFGS: 133 10:36:47 -94.694385 0.573460 BFGS: 134 10:36:48 -94.697253 0.642111 BFGS: 135 10:36:48 -94.700186 0.706439 BFGS: 136 10:36:49 -94.705792 0.839219 BFGS: 137 10:36:50 -94.707880 0.873414 BFGS: 138 10:36:51 -94.711991 0.955195 BFGS: 139 10:36:52 -94.716054 1.028561 BFGS: 140 10:36:53 -94.720760 1.108217 BFGS: 141 10:36:54 -94.725927 1.188550 BFGS: 142 10:36:55 -94.731765 1.271438 BFGS: 143 10:36:55 -94.738238 1.353787 BFGS: 144 10:36:56 -94.745578 1.435712 BFGS: 145 10:36:57 -94.753731 1.512393 BFGS: 146 10:36:58 -94.763210 1.582729 BFGS: 147 10:36:59 -94.773512 1.635050 BFGS: 148 10:37:00 -94.787267 1.663161 BFGS: 149 10:37:00 -94.798307 1.649518 BFGS: 150 10:37:01 -94.823498 1.460228 BFGS: 151 10:37:02 -94.832822 1.357645 BFGS: 152 10:37:03 -94.853666 1.039867 BFGS: 153 10:37:04 -94.875735 0.663291 BFGS: 154 10:37:05 -94.899483 0.454619 BFGS: 155 10:37:06 -94.924101 0.408174 BFGS: 156 10:37:06 -94.949319 0.357918 BFGS: 157 10:37:07 -94.975119 0.302579 BFGS: 158 10:37:08 -94.995963 0.261764 BFGS: 159 10:37:09 -95.015000 0.195668 BFGS: 160 10:37:10 -95.032042 0.076127 BFGS: 161 10:37:11 -95.038230 0.034992 BFGS: 162 10:37:12 -95.040658 0.054191 BFGS: 163 10:37:13 -95.040685 0.060230 BFGS: 164 10:37:14 -95.040692 0.061420 BFGS: 165 10:37:15 -95.040710 0.062266 BFGS: 166 10:37:15 -95.040760 0.061166 BFGS: 167 10:37:16 -95.040858 0.053856 BFGS: 168 10:37:17 -95.041009 0.034240 BFGS: 169 10:37:18 -95.041124 0.009658 BFGS: 170 10:37:18 -95.041160 0.002454 BFGS: 171 10:37:19 -95.041164 0.000632 BFGS: 172 10:37:20 -95.041164 0.000058 BFGS: 173 10:37:21 -95.041164 0.000001 BFGS: 174 10:37:21 -95.041164 0.000000 BFGS: 175 10:37:22 -95.041164 0.000000 Minimization converged after 175 steps. Maximum force component: 1.00536430899891e-09 eV/Angstrom Maximum stress component: 2.31474131428608e-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 7.55770441e-29 2.49721559e-01] [1.00000000e+00 1.62781326e-28 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([[2.5069359296085447, 1.752484256305584e-18, 2.186940087830174e-16], [-1.2534679648042724, 2.1710702007009592, 1.7989389048913475e-14], [4.253381603107393e-15, 3.2351022352438747e-13, 18.682334710471768]]) forces = [[-2.28894752e-25 -1.74092598e-23 -1.00536431e-09] [ 2.28892994e-25 1.74092613e-23 1.00536431e-09] [-2.28891236e-25 -1.74092613e-23 -1.00536431e-09] [ 2.28894313e-25 1.74092605e-23 1.00536431e-09] [-2.28894093e-25 -1.74092590e-23 -1.00536431e-09] [ 2.28892829e-25 1.74092598e-23 1.00536431e-09] [-1.04839408e-25 -7.97437382e-24 -4.60510529e-10] [ 1.04838968e-25 7.97437306e-24 4.60510529e-10] [-1.04843363e-25 -7.97437154e-24 -4.60510529e-10] [ 1.04839408e-25 7.97437078e-24 4.60510529e-10] [-1.04844681e-25 -7.97437230e-24 -4.60510529e-10] [ 1.04841166e-25 7.97437230e-24 4.60510529e-10]] stress = [-2.31474131e-10 -2.31474131e-10 7.04552158e-11 3.38064605e-24 1.16369502e-25 -6.82139455e-26] energy per atom = -7.822420772277186 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0