element(s): ['B', 'C'] AFLOW prototype label: AB7_hP8_156_b_4ab2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5356', '3.3601514', '0.24492455', '0.42631664', '0.93646395', '0.76101855', '0.67747628', '0.48775727', '8.8222396e-05', '0.18348453'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 6.7747628e-01] [0.0000000e+00 0.0000000e+00 2.4492455e-01] [0.0000000e+00 0.0000000e+00 4.2631664e-01] [0.0000000e+00 0.0000000e+00 9.3646395e-01] [0.0000000e+00 0.0000000e+00 7.6101855e-01] [3.3333333e-01 6.6666667e-01 4.8775727e-01] [6.6666667e-01 3.3333333e-01 8.8222396e-05] [6.6666667e-01 3.3333333e-01 1.8348453e-01]] spacegroup = 156 cell = [[2.5356, 0, 0], [-1.2678, 2.1958940138358, 0], [0, 0, 8.52]] ========================================= Step Time Energy fmax BFGS: 0 18:00:09 -64.307900 7.700077 BFGS: 1 18:00:09 -65.351883 6.520298 BFGS: 2 18:00:09 -65.584512 4.348428 BFGS: 3 18:00:10 -65.764529 2.617653 BFGS: 4 18:00:10 -64.981258 11.964372 BFGS: 5 18:00:10 -65.781794 4.501481 BFGS: 6 18:00:10 -65.469603 4.289240 BFGS: 7 18:00:11 -65.680942 2.566476 BFGS: 8 18:00:11 -65.198177 6.723083 BFGS: 9 18:00:11 -65.825775 2.488996 BFGS: 10 18:00:12 -65.832256 3.511495 BFGS: 11 18:00:12 -65.825014 6.755255 BFGS: 12 18:00:12 -65.845609 1.809046 BFGS: 13 18:00:13 -65.846104 2.936052 BFGS: 14 18:00:13 -65.873935 1.279169 BFGS: 15 18:00:13 -65.879154 0.440918 BFGS: 16 18:00:14 -65.880677 0.307318 BFGS: 17 18:00:14 -65.882021 0.257829 BFGS: 18 18:00:15 -65.883157 0.425848 BFGS: 19 18:00:15 -65.865116 2.068694 BFGS: 20 18:00:16 -65.884660 0.402874 BFGS: 21 18:00:16 -65.886497 0.343737 BFGS: 22 18:00:16 -65.885928 0.974995 BFGS: 23 18:00:17 -65.889836 0.291568 BFGS: 24 18:00:17 -65.890619 0.359969 BFGS: 25 18:00:17 -65.888771 0.966182 BFGS: 26 18:00:18 -65.890900 0.193886 BFGS: 27 18:00:18 -65.890948 0.322354 BFGS: 28 18:00:18 -65.891051 0.082558 BFGS: 29 18:00:18 -65.891112 0.080274 BFGS: 30 18:00:18 -65.891203 0.159917 BFGS: 31 18:00:19 -65.891345 0.197744 BFGS: 32 18:00:19 -65.891475 0.116481 BFGS: 33 18:00:19 -65.891534 0.024048 BFGS: 34 18:00:19 -65.891544 0.004982 BFGS: 35 18:00:19 -65.891545 0.002611 BFGS: 36 18:00:20 -65.891545 0.000279 BFGS: 37 18:00:20 -65.891545 0.000041 BFGS: 38 18:00:20 -65.891545 0.000005 BFGS: 39 18:00:21 -65.891545 0.000001 BFGS: 40 18:00:21 -65.891545 0.000000 BFGS: 41 18:00:22 -65.891545 0.000000 BFGS: 42 18:00:22 -65.891545 0.000000 BFGS: 43 18:00:22 -65.891545 0.000000 BFGS: 44 18:00:22 -65.891545 0.000000 BFGS: 45 18:00:23 -65.891545 0.000000 BFGS: 46 18:00:23 -65.891545 0.000000 BFGS: 47 18:00:23 -65.891545 0.000000 BFGS: 48 18:00:24 -65.891545 0.000000 BFGS: 49 18:00:24 -65.891545 0.000000 BFGS: 50 18:00:24 -65.891545 0.000000 BFGS: 51 18:00:25 -65.891545 0.000000 BFGS: 52 18:00:25 -65.891545 0.000000 BFGS: 53 18:00:25 -65.891545 0.000000 BFGS: 54 18:00:25 -65.891545 0.000000 BFGS: 55 18:00:25 -65.891545 0.000000 BFGS: 56 18:00:26 -65.891545 0.000000 BFGS: 57 18:00:26 -65.891545 0.000000 BFGS: 58 18:00:26 -65.891545 0.000000 BFGS: 59 18:00:26 -65.891545 0.000000 BFGS: 60 18:00:27 -65.891545 0.000000 BFGS: 61 18:00:27 -65.891545 0.000000 BFGS: 62 18:00:27 -65.891545 0.000000 BFGS: 63 18:00:27 -65.891545 0.000000 BFGS: 64 18:00:27 -65.891545 0.000000 BFGS: 65 18:00:28 -65.891545 0.000000 BFGS: 66 18:00:28 -65.891545 0.000000 BFGS: 67 18:00:28 -65.891545 0.000000 BFGS: 68 18:00:28 -65.891545 0.000000 BFGS: 69 18:00:29 -65.891545 0.000000 BFGS: 70 18:00:29 -65.891545 0.000000 BFGS: 71 18:00:30 -65.891545 0.000000 BFGS: 72 18:00:30 -65.891545 0.000000 BFGS: 73 18:00:30 -65.891545 0.000000 BFGS: 74 18:00:30 -65.891545 0.000000 BFGS: 75 18:00:31 -65.891545 0.000000 BFGS: 76 18:00:31 -65.891545 0.000000 BFGS: 77 18:00:31 -65.891545 0.000000 BFGS: 78 18:00:31 -65.891545 0.000000 BFGS: 79 18:00:32 -65.891545 0.000000 BFGS: 80 18:00:32 -65.891545 0.000000 BFGS: 81 18:00:32 -65.891545 0.000000 BFGS: 82 18:00:32 -65.891545 0.000000 BFGS: 83 18:00:33 -65.891545 0.000000 BFGS: 84 18:00:33 -65.891545 0.000000 BFGS: 85 18:00:33 -65.891545 0.000000 BFGS: 86 18:00:33 -65.891545 0.000000 BFGS: 87 18:00:34 -65.891545 0.000000 BFGS: 88 18:00:34 -65.891545 0.000000 BFGS: 89 18:00:34 -65.891545 0.000000 BFGS: 90 18:00:34 -65.891545 0.000000 BFGS: 91 18:00:35 -65.891545 0.000000 BFGS: 92 18:00:35 -65.891545 0.000000 BFGS: 93 18:00:35 -65.891545 0.000000 BFGS: 94 18:00:35 -65.891545 0.000000 BFGS: 95 18:00:36 -65.891545 0.000000 BFGS: 96 18:00:36 -65.891545 0.000000 BFGS: 97 18:00:36 -65.891545 0.000000 BFGS: 98 18:00:37 -65.891545 0.000000 BFGS: 99 18:00:37 -65.891545 0.000000 BFGS: 100 18:00:37 -65.891545 0.000000 BFGS: 101 18:00:37 -65.891545 0.000000 BFGS: 102 18:00:38 -65.891545 0.000000 BFGS: 103 18:00:38 -65.891545 0.000000 BFGS: 104 18:00:38 -65.891545 0.000000 BFGS: 105 18:00:38 -65.891545 0.000000 BFGS: 106 18:00:39 -65.891545 0.000000 BFGS: 107 18:00:39 -65.891545 0.000000 BFGS: 108 18:00:39 -65.891545 0.000000 BFGS: 109 18:00:39 -65.891545 0.000000 BFGS: 110 18:00:40 -65.891545 0.000000 BFGS: 111 18:00:40 -65.891545 0.000000 BFGS: 112 18:00:40 -65.891545 0.000000 BFGS: 113 18:00:41 -65.891545 0.000000 BFGS: 114 18:00:41 -65.891545 0.000000 BFGS: 115 18:00:41 -65.891545 0.000000 BFGS: 116 18:00:42 -65.891545 0.000000 BFGS: 117 18:00:42 -65.891545 0.000000 BFGS: 118 18:00:43 -65.891545 0.000000 BFGS: 119 18:00:43 -65.891545 0.000000 BFGS: 120 18:00:43 -65.891545 0.000000 BFGS: 121 18:00:43 -65.891545 0.000000 BFGS: 122 18:00:44 -65.891545 0.000000 BFGS: 123 18:00:44 -65.891545 0.000000 BFGS: 124 18:00:44 -65.891545 0.000000 BFGS: 125 18:00:44 -65.891545 0.000000 BFGS: 126 18:00:45 -65.891545 0.000000 BFGS: 127 18:00:45 -65.891545 0.000000 BFGS: 128 18:00:45 -65.891545 0.000000 BFGS: 129 18:00:46 -65.891545 0.000000 BFGS: 130 18:00:46 -65.891545 0.000000 BFGS: 131 18:00:46 -65.891545 0.000000 BFGS: 132 18:00:46 -65.891545 0.000000 BFGS: 133 18:00:47 -65.891545 0.000000 BFGS: 134 18:00:47 -65.891545 0.000000 BFGS: 135 18:00:47 -65.891545 0.000000 BFGS: 136 18:00:47 -65.891545 0.000000 BFGS: 137 18:00:48 -65.891545 0.000000 BFGS: 138 18:00:48 -65.891545 0.000000 BFGS: 139 18:00:48 -65.891545 0.000000 BFGS: 140 18:00:49 -65.891545 0.000000 BFGS: 141 18:00:49 -65.891545 0.000000 BFGS: 142 18:00:49 -65.891545 0.000000 BFGS: 143 18:00:49 -65.891545 0.000000 BFGS: 144 18:00:50 -65.891545 0.000000 BFGS: 145 18:00:50 -65.891545 0.000000 BFGS: 146 18:00:50 -65.891545 0.000000 BFGS: 147 18:00:50 -65.891545 0.000000 BFGS: 148 18:00:51 -65.891545 0.000000 BFGS: 149 18:00:51 -65.891545 0.000000 BFGS: 150 18:00:51 -65.891545 0.000000 BFGS: 151 18:00:51 -65.891545 0.000000 BFGS: 152 18:00:52 -65.891545 0.000000 BFGS: 153 18:00:52 -65.891545 0.000000 BFGS: 154 18:00:52 -65.891545 0.000000 BFGS: 155 18:00:52 -65.891545 0.000000 BFGS: 156 18:00:53 -65.891545 0.000000 BFGS: 157 18:00:53 -65.891545 0.000000 BFGS: 158 18:00:53 -65.891545 0.000000 BFGS: 159 18:00:53 -65.891545 0.000000 BFGS: 160 18:00:54 -65.891545 0.000000 BFGS: 161 18:00:54 -65.891545 0.000000 BFGS: 162 18:00:54 -65.891545 0.000000 BFGS: 163 18:00:54 -65.891545 0.000000 BFGS: 164 18:00:55 -65.891545 0.000000 BFGS: 165 18:00:55 -65.891545 0.000000 BFGS: 166 18:00:55 -65.891545 0.000000 BFGS: 167 18:00:55 -65.891545 0.000000 BFGS: 168 18:00:55 -65.891545 0.000000 BFGS: 169 18:00:56 -65.891545 0.000000 BFGS: 170 18:00:56 -65.891545 0.000000 BFGS: 171 18:00:56 -65.891545 0.000000 BFGS: 172 18:00:56 -65.891545 0.000000 BFGS: 173 18:00:57 -65.891545 0.000000 BFGS: 174 18:00:57 -65.891545 0.000000 BFGS: 175 18:00:57 -65.891545 0.000000 BFGS: 176 18:00:57 -65.891545 0.000000 BFGS: 177 18:00:57 -65.891545 0.000000 BFGS: 178 18:00:58 -65.891545 0.000000 BFGS: 179 18:00:58 -65.891545 0.000000 BFGS: 180 18:00:58 -65.891545 0.000000 BFGS: 181 18:00:58 -65.891545 0.000000 BFGS: 182 18:00:59 -65.891545 0.000001 BFGS: 183 18:00:59 -65.891545 0.000000 BFGS: 184 18:00:59 -65.891545 0.000000 BFGS: 185 18:00:59 -65.891545 0.000000 BFGS: 186 18:01:00 -65.891545 0.000000 BFGS: 187 18:01:00 -65.891545 0.000000 BFGS: 188 18:01:00 -65.891545 0.000000 BFGS: 189 18:01:00 -65.891545 0.000000 BFGS: 190 18:01:01 -65.891545 0.000000 BFGS: 191 18:01:01 -65.891545 0.000000 BFGS: 192 18:01:01 -65.891545 0.000000 BFGS: 193 18:01:01 -65.891545 0.000000 BFGS: 194 18:01:01 -65.891545 0.000000 BFGS: 195 18:01:02 -65.891545 0.000000 BFGS: 196 18:01:02 -65.891545 0.000000 BFGS: 197 18:01:02 -65.891545 0.000000 BFGS: 198 18:01:03 -65.891545 0.000000 BFGS: 199 18:01:03 -65.891545 0.000000 BFGS: 200 18:01:03 -65.891545 0.000000 BFGS: 201 18:01:03 -65.891545 0.000000 BFGS: 202 18:01:04 -65.891545 0.000000 BFGS: 203 18:01:04 -65.891545 0.000000 BFGS: 204 18:01:04 -65.891545 0.000000 BFGS: 205 18:01:04 -65.891545 0.000000 BFGS: 206 18:01:05 -65.891545 0.000000 BFGS: 207 18:01:05 -65.891545 0.000000 BFGS: 208 18:01:05 -65.891545 0.000000 BFGS: 209 18:01:05 -65.891545 0.000000 BFGS: 210 18:01:06 -65.891545 0.000000 BFGS: 211 18:01:06 -65.891545 0.000000 BFGS: 212 18:01:06 -65.891545 0.000000 BFGS: 213 18:01:07 -65.891545 0.000000 BFGS: 214 18:01:07 -65.891545 0.000000 BFGS: 215 18:01:07 -65.891545 0.000000 BFGS: 216 18:01:07 -65.891545 0.000000 BFGS: 217 18:01:08 -65.891545 0.000000 BFGS: 218 18:01:08 -65.891545 0.000000 BFGS: 219 18:01:08 -65.891545 0.000000 BFGS: 220 18:01:09 -65.891545 0.000000 BFGS: 221 18:01:09 -65.891545 0.000000 BFGS: 222 18:01:09 -65.891545 0.000000 BFGS: 223 18:01:09 -65.891545 0.000000 BFGS: 224 18:01:10 -65.891545 0.000000 BFGS: 225 18:01:10 -65.891545 0.000000 BFGS: 226 18:01:10 -65.891545 0.000000 BFGS: 227 18:01:10 -65.891545 0.000000 BFGS: 228 18:01:11 -65.891545 0.000000 BFGS: 229 18:01:11 -65.891545 0.000000 BFGS: 230 18:01:11 -65.891545 0.000000 BFGS: 231 18:01:11 -65.891545 0.000000 BFGS: 232 18:01:12 -65.891545 0.000000 BFGS: 233 18:01:12 -65.891545 0.000000 BFGS: 234 18:01:12 -65.891545 0.000000 BFGS: 235 18:01:12 -65.891545 0.000000 BFGS: 236 18:01:13 -65.891545 0.000000 BFGS: 237 18:01:13 -65.891545 0.000000 BFGS: 238 18:01:13 -65.891545 0.000000 BFGS: 239 18:01:14 -65.891545 0.000000 BFGS: 240 18:01:14 -65.891545 0.000000 BFGS: 241 18:01:14 -65.891545 0.000000 BFGS: 242 18:01:14 -65.891545 0.000000 BFGS: 243 18:01:15 -65.891545 0.000000 BFGS: 244 18:01:15 -65.891545 0.000000 BFGS: 245 18:01:15 -65.891545 0.000000 BFGS: 246 18:01:15 -65.891545 0.000000 BFGS: 247 18:01:16 -65.891545 0.000000 BFGS: 248 18:01:16 -65.891545 0.000000 BFGS: 249 18:01:16 -65.891545 0.000000 BFGS: 250 18:01:16 -65.891545 0.000000 BFGS: 251 18:01:16 -65.891545 0.000000 BFGS: 252 18:01:17 -65.891545 0.000000 BFGS: 253 18:01:17 -65.891545 0.000000 BFGS: 254 18:01:17 -65.891545 0.000000 BFGS: 255 18:01:17 -65.891545 0.000000 BFGS: 256 18:01:18 -65.891545 0.000000 BFGS: 257 18:01:18 -65.891545 0.000000 BFGS: 258 18:01:18 -65.891545 0.000000 BFGS: 259 18:01:18 -65.891545 0.000000 BFGS: 260 18:01:19 -65.891545 0.000000 BFGS: 261 18:01:19 -65.891545 0.000000 BFGS: 262 18:01:19 -65.891545 0.000000 BFGS: 263 18:01:19 -65.891545 0.000000 Minimization converged after 263 steps. Maximum force component: 9.298725213699887e-09 eV/Angstrom Maximum stress component: 1.1622508698145194e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.33333330e-01 6.66666670e-01 6.77942738e-01] [9.99999997e-01 3.33333341e-09 2.43455049e-01] [9.99999997e-01 3.33333341e-09 4.32690511e-01] [9.99999997e-01 3.33333341e-09 9.27158866e-01] [9.99999997e-01 3.33333341e-09 7.68091178e-01] [3.33333330e-01 6.66666670e-01 4.89682614e-01] [6.66666663e-01 3.33333337e-01 9.95568568e-01] [6.66666663e-01 3.33333337e-01 1.82940469e-01]] cellpar = Cell([[2.5546488192699854, 2.6278227281008878e-18, 1.7890548052695298e-38], [-1.2773244096349927, 2.212390775235728, 3.4723235095689005e-38], [5.9999488637715e-38, -2.5469901696015697e-36, 8.533145757784983]]) forces = [[-2.63035287e-47 1.11659000e-45 -3.74089596e-09] [-2.40675612e-47 1.02167274e-45 -3.42289597e-09] [-2.75949011e-48 1.17140901e-46 -3.92455533e-10] [ 6.53825416e-47 -2.77550184e-45 9.29872521e-09] [-3.88434281e-47 1.64891121e-45 -5.52432431e-09] [ 6.42084274e-47 -2.72566045e-45 9.13174232e-09] [-2.68701677e-30 2.32702479e-30 -9.40735610e-10] [-3.10023484e-47 1.31605583e-45 -4.40916354e-09]] stress = [-1.13714380e-09 -1.13714380e-09 -1.16225087e-09 9.77368440e-45 3.51146922e-45 -6.31377445e-25] energy per atom = -8.064631853339973 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0