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_AIREBO_Morse_OConnorAndzelmRobbins_2015_CH__SM_460187474631_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 16:00:38 -88.824679 1.2653 BFGS: 1 16:00:38 -88.868970 1.1778 BFGS: 2 16:00:38 -88.974735 0.9278 BFGS: 3 16:00:38 -89.054939 0.6657 BFGS: 4 16:00:38 -89.108361 0.3910 BFGS: 5 16:00:38 -89.133758 0.1031 BFGS: 6 16:00:38 -89.135899 0.0487 BFGS: 7 16:00:38 -89.136046 0.0487 BFGS: 8 16:00:39 -89.146266 0.0497 BFGS: 9 16:00:39 -89.155838 0.0703 BFGS: 10 16:00:39 -89.166892 0.0491 BFGS: 11 16:00:39 -89.177134 0.0477 BFGS: 12 16:00:39 -89.186741 0.0497 BFGS: 13 16:00:39 -89.195367 0.0494 BFGS: 14 16:00:39 -89.202500 0.0463 BFGS: 15 16:00:39 -89.207487 0.0393 BFGS: 16 16:00:39 -89.209533 0.0259 BFGS: 17 16:00:39 -89.209672 0.0209 BFGS: 18 16:00:39 -89.209907 0.0024 BFGS: 19 16:00:39 -89.209908 0.0009 BFGS: 20 16:00:39 -89.209908 0.0001 BFGS: 21 16:00:39 -89.209908 0.0001 BFGS: 22 16:00:39 -89.209908 0.0001 BFGS: 23 16:00:39 -89.209908 0.0001 BFGS: 24 16:00:39 -89.209908 0.0001 BFGS: 25 16:00:39 -89.209908 0.0001 BFGS: 26 16:00:39 -89.209908 0.0001 BFGS: 27 16:00:39 -89.209908 0.0002 BFGS: 28 16:00:39 -89.209908 0.0004 BFGS: 29 16:00:40 -89.209909 0.0006 BFGS: 30 16:00:40 -89.209909 0.0011 BFGS: 31 16:00:40 -89.209911 0.0018 BFGS: 32 16:00:40 -89.209914 0.0025 BFGS: 33 16:00:40 -89.209917 0.0031 BFGS: 34 16:00:40 -89.209921 0.0036 BFGS: 35 16:00:40 -89.209925 0.0040 BFGS: 36 16:00:40 -89.209929 0.0045 BFGS: 37 16:00:40 -89.209934 0.0049 BFGS: 38 16:00:40 -89.209939 0.0053 BFGS: 39 16:00:40 -89.209944 0.0057 BFGS: 40 16:00:40 -89.209950 0.0061 BFGS: 41 16:00:40 -89.209956 0.0066 BFGS: 42 16:00:40 -89.209962 0.0070 BFGS: 43 16:00:40 -89.209969 0.0074 BFGS: 44 16:00:40 -89.209977 0.0078 BFGS: 45 16:00:40 -89.209986 0.0082 BFGS: 46 16:00:40 -89.209995 0.0086 BFGS: 47 16:00:40 -89.210005 0.0090 BFGS: 48 16:00:40 -89.210017 0.0093 BFGS: 49 16:00:41 -89.210029 0.0097 BFGS: 50 16:00:41 -89.210043 0.0101 BFGS: 51 16:00:41 -89.210058 0.0104 BFGS: 52 16:00:41 -89.210075 0.0108 BFGS: 53 16:00:41 -89.210093 0.0112 BFGS: 54 16:00:41 -89.210113 0.0116 BFGS: 55 16:00:41 -89.210135 0.0120 BFGS: 56 16:00:41 -89.210159 0.0124 BFGS: 57 16:00:41 -89.210184 0.0128 BFGS: 58 16:00:41 -89.210211 0.0132 BFGS: 59 16:00:41 -89.210240 0.0136 BFGS: 60 16:00:41 -89.210271 0.0140 BFGS: 61 16:00:41 -89.210304 0.0144 BFGS: 62 16:00:41 -89.210339 0.0149 BFGS: 63 16:00:41 -89.210376 0.0153 BFGS: 64 16:00:41 -89.210414 0.0158 BFGS: 65 16:00:41 -89.210454 0.0163 BFGS: 66 16:00:41 -89.210497 0.0167 BFGS: 67 16:00:41 -89.210541 0.0172 BFGS: 68 16:00:41 -89.210587 0.0178 BFGS: 69 16:00:42 -89.210635 0.0183 BFGS: 70 16:00:42 -89.210685 0.0188 BFGS: 71 16:00:42 -89.210737 0.0193 BFGS: 72 16:00:42 -89.210793 0.0198 BFGS: 73 16:00:42 -89.210850 0.0204 BFGS: 74 16:00:42 -89.210910 0.0211 BFGS: 75 16:00:42 -89.210973 0.0222 BFGS: 76 16:00:42 -89.211039 0.0235 BFGS: 77 16:00:42 -89.211108 0.0247 BFGS: 78 16:00:42 -89.211181 0.0261 BFGS: 79 16:00:42 -89.211256 0.0275 BFGS: 80 16:00:42 -89.211336 0.0290 BFGS: 81 16:00:42 -89.211418 0.0305 BFGS: 82 16:00:42 -89.211505 0.0322 BFGS: 83 16:00:42 -89.211595 0.0339 BFGS: 84 16:00:42 -89.211690 0.0356 BFGS: 85 16:00:42 -89.211789 0.0375 BFGS: 86 16:00:42 -89.211892 0.0395 BFGS: 87 16:00:42 -89.212001 0.0415 BFGS: 88 16:00:43 -89.212114 0.0437 BFGS: 89 16:00:43 -89.212232 0.0459 BFGS: 90 16:00:43 -89.212356 0.0482 BFGS: 91 16:00:43 -89.212486 0.0507 BFGS: 92 16:00:43 -89.212622 0.0533 BFGS: 93 16:00:43 -89.212764 0.0559 BFGS: 94 16:00:43 -89.212914 0.0587 BFGS: 95 16:00:43 -89.213070 0.0617 BFGS: 96 16:00:43 -89.213234 0.0647 BFGS: 97 16:00:43 -89.213407 0.0680 BFGS: 98 16:00:43 -89.213589 0.0713 BFGS: 99 16:00:43 -89.213782 0.0748 BFGS: 100 16:00:43 -89.213985 0.0785 BFGS: 101 16:00:43 -89.214201 0.0823 BFGS: 102 16:00:43 -89.214431 0.0863 BFGS: 103 16:00:43 -89.214676 0.0904 BFGS: 104 16:00:43 -89.214938 0.0947 BFGS: 105 16:00:43 -89.215220 0.0992 BFGS: 106 16:00:44 -89.215524 0.1039 BFGS: 107 16:00:44 -89.215854 0.1088 BFGS: 108 16:00:44 -89.216212 0.1138 BFGS: 109 16:00:44 -89.216603 0.1190 BFGS: 110 16:00:44 -89.217033 0.1244 BFGS: 111 16:00:44 -89.217505 0.1299 BFGS: 112 16:00:44 -89.218027 0.1356 BFGS: 113 16:00:44 -89.218607 0.1414 BFGS: 114 16:00:44 -89.219252 0.1473 BFGS: 115 16:00:44 -89.219972 0.1533 BFGS: 116 16:00:44 -89.220779 0.1593 BFGS: 117 16:00:44 -89.221684 0.1654 BFGS: 118 16:00:44 -89.222704 0.1715 BFGS: 119 16:00:44 -89.223857 0.1774 BFGS: 120 16:00:44 -89.225153 0.1833 BFGS: 121 16:00:44 -89.226643 0.1889 BFGS: 122 16:00:44 -89.228305 0.1944 BFGS: 123 16:00:45 -89.230316 0.1989 BFGS: 124 16:00:45 -89.232315 0.2045 BFGS: 125 16:00:45 -89.236020 0.2017 BFGS: 126 16:00:45 -89.237651 0.2111 BFGS: 127 16:00:45 -89.241421 0.2098 BFGS: 128 16:00:45 -89.244664 0.2136 BFGS: 129 16:00:45 -89.249617 0.2115 BFGS: 130 16:00:45 -89.255277 0.2112 BFGS: 131 16:00:45 -89.264380 0.2197 BFGS: 132 16:00:45 -89.275130 0.2238 BFGS: 133 16:00:45 -89.293551 0.2311 BFGS: 134 16:00:45 -89.307321 0.2212 BFGS: 135 16:00:45 -89.325184 0.2112 BFGS: 136 16:00:45 -89.348904 0.1759 BFGS: 137 16:00:45 -89.371227 0.1341 BFGS: 138 16:00:45 -89.392816 0.0696 BFGS: 139 16:00:46 -89.400775 0.0232 BFGS: 140 16:00:46 -89.401482 0.0101 BFGS: 141 16:00:46 -89.401784 0.0064 BFGS: 142 16:00:46 -89.401911 0.0018 BFGS: 143 16:00:46 -89.401917 0.0004 BFGS: 144 16:00:46 -89.401918 0.0000 BFGS: 145 16:00:46 -89.401918 0.0000 BFGS: 146 16:00:46 -89.401918 0.0000 BFGS: 147 16:00:46 -89.401918 0.0000 BFGS: 148 16:00:46 -89.401918 0.0000 Minimization converged after 148 steps. Maximum force component: 3.315947523796957e-10 eV/Angstrom Maximum stress component: 9.923498641162695e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[7.49402452e-30 1.20524404e-29 4.16952876e-01] [0.00000000e+00 1.03900403e-16 5.83047124e-01] [6.66666667e-01 3.33333333e-01 7.50286209e-01] [6.66666667e-01 3.33333333e-01 9.16380458e-01] [3.33333333e-01 6.66666667e-01 8.36195424e-02] [3.33333333e-01 6.66666667e-01 2.49713791e-01] [1.14897458e-17 3.01311010e-29 2.49675873e-01] [1.00000000e+00 9.64195233e-29 7.50324127e-01] [6.66666667e-01 3.33333333e-01 5.83009207e-01] [6.66666667e-01 3.33333333e-01 8.36574600e-02] [3.33333333e-01 6.66666667e-01 9.16342540e-01] [3.33333333e-01 6.66666667e-01 4.16990793e-01]] cellpar = Cell([[2.4184927357456627, 6.140437630935032e-18, 3.6844702309026453e-16], [-1.2092463678728314, 2.0944761480238667, 2.089398099872562e-14], [5.403827108543329e-15, 3.811388177528707e-13, 19.83705118340044]]) forces = [[ 9.03295699e-26 6.37108894e-24 3.31594752e-10] [-9.03266021e-26 -6.37108967e-24 -3.31594752e-10] [ 9.03257542e-26 6.37109261e-24 3.31594752e-10] [-9.03274501e-26 -6.37109408e-24 -3.31594752e-10] [ 9.03308418e-26 6.37108820e-24 3.31594752e-10] [-9.03266021e-26 -6.37108967e-24 -3.31594752e-10] [-2.90617426e-26 -2.04988285e-24 -1.06689742e-10] [ 2.90625906e-26 2.04988138e-24 1.06689742e-10] [-2.90634385e-26 -2.04988138e-24 -1.06689742e-10] [ 2.90642865e-26 2.04988138e-24 1.06689742e-10] [-2.90642865e-26 -2.04987992e-24 -1.06689742e-10] [ 2.90596228e-26 2.04988065e-24 1.06689742e-10]] stress = [ 9.92349864e-11 9.92349864e-11 -4.83516083e-12 -1.84742637e-24 -4.45926790e-26 -1.55755156e-26] energy per atom = -7.450159802835472 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0