element(s): ['C', 'H', 'P'] AFLOW prototype label: A3B9C_oP104_62_2c2d_2c8d_2c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['22.4019', '0.42150889', '0.24541222', '0.94803214', '0.25653964', '0.30506632', '0.71501351', '0.94985365', '0.056597876', '0.30371721', '0.91515041', '0.023273823', '0.39533155', '0.22948109', '0.579247', '0.94235689', '0.89946078', '0.77107205', '0.80454745', '0.89838558', '0.25028501', '0.076772665', '0.84389835', '0.68199442', '0.94819972', '0.88940683', '0.96902224', '0.89436532', '0.90278223', '0.72977123', '0.96232311', '0.99995531', '0.71075636', '0.67039606', '0.65595159', '0.34728072', '0.79931974', '0.88447946', '0.052569513', '0.85243325', '0.90314928', '0.29274053', '0.78411506', '0.99934915', '0.30476316'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P'] representative atom coordinates = [[0.94803214 0.25 0.25653964] [0.30506632 0.25 0.71501351] [0.94235689 0.89946078 0.77107205] [0.80454745 0.89838558 0.25028501] [0.94985365 0.25 0.05659788] [0.30371721 0.25 0.91515041] [0.07677267 0.84389835 0.68199442] [0.94819972 0.88940683 0.96902224] [0.89436532 0.90278223 0.72977123] [0.96232311 0.99995531 0.71075636] [0.67039606 0.65595159 0.34728072] [0.79931974 0.88447946 0.05256951] [0.85243325 0.90314928 0.29274053] [0.78411506 0.99934915 0.30476316] [0.02327382 0.25 0.39533155] [0.22948109 0.25 0.579247 ]] spacegroup = 62 cell = [[22.4019, 0, 0], [0, 9.4426, 0], [0, 0, 5.4977]] ========================================= Step Time Energy fmax BFGS: 0 17:52:17 -292.599400 16.8609 BFGS: 1 17:52:17 -311.593541 13.3312 BFGS: 2 17:52:21 -323.461440 11.0585 BFGS: 3 17:52:24 -332.216111 9.3209 BFGS: 4 17:52:27 -339.124910 7.9202 BFGS: 5 17:52:28 -344.727560 6.7644 BFGS: 6 17:52:31 -349.339151 5.7963 BFGS: 7 17:52:34 -353.160774 4.9764 BFGS: 8 17:52:35 -356.337148 4.2702 BFGS: 9 17:52:39 -358.977288 3.6524 BFGS: 10 17:52:41 -361.170939 3.1119 BFGS: 11 17:52:44 -362.987730 2.6331 BFGS: 12 17:52:46 -364.486380 2.2106 BFGS: 13 17:52:49 -365.717997 1.8406 BFGS: 14 17:52:52 -366.721783 1.5229 BFGS: 15 17:52:55 -367.544117 1.2660 BFGS: 16 17:52:58 -368.221670 1.0457 BFGS: 17 17:53:01 -368.775665 0.8680 BFGS: 18 17:53:05 -369.232871 0.7242 BFGS: 19 17:53:08 -369.612708 0.6083 BFGS: 20 17:53:11 -369.930847 0.5146 BFGS: 21 17:53:13 -370.199313 0.4363 BFGS: 22 17:53:16 -370.427810 0.3742 BFGS: 23 17:53:19 -370.623055 0.3182 BFGS: 24 17:53:23 -370.789176 0.2711 BFGS: 25 17:53:24 -370.931068 0.2426 BFGS: 26 17:53:30 -371.056281 0.2336 BFGS: 27 17:53:34 -371.172562 0.2529 BFGS: 28 17:53:36 -371.287306 0.2964 BFGS: 29 17:53:37 -371.409870 0.3228 BFGS: 30 17:53:40 -371.517509 0.3061 BFGS: 31 17:53:43 -371.489310 1.0352 BFGS: 32 17:53:47 -371.548797 0.2695 BFGS: 33 17:53:51 -371.560497 0.2158 BFGS: 34 17:53:54 -371.567424 0.2408 BFGS: 35 17:53:55 -371.577820 0.0661 BFGS: 36 17:53:59 -371.581919 0.0510 BFGS: 37 17:54:01 -371.590788 0.0926 BFGS: 38 17:54:03 -371.593267 0.1046 BFGS: 39 17:54:06 -371.601569 0.1201 BFGS: 40 17:54:10 -371.609879 0.0926 BFGS: 41 17:54:12 -371.622043 0.1104 BFGS: 42 17:54:16 -371.633746 0.0994 BFGS: 43 17:54:21 -371.644261 0.1294 BFGS: 44 17:54:24 -371.652509 0.1031 BFGS: 45 17:54:25 -371.657368 0.0803 BFGS: 46 17:54:26 -371.662630 0.0896 BFGS: 47 17:54:28 -371.671401 0.0669 BFGS: 48 17:54:30 -371.676922 0.1393 BFGS: 49 17:54:32 -371.681091 0.0666 BFGS: 50 17:54:34 -371.685840 0.0595 BFGS: 51 17:54:37 -371.691367 0.1080 BFGS: 52 17:54:40 -371.698139 0.1902 BFGS: 53 17:54:41 -371.719989 0.3160 BFGS: 54 17:54:43 -371.740271 0.3461 BFGS: 55 17:54:44 -371.752777 0.3712 BFGS: 56 17:54:46 -371.765941 0.2993 BFGS: 57 17:54:48 -371.790041 0.1311 BFGS: 58 17:54:49 -371.794221 0.1184 BFGS: 59 17:54:52 -371.799811 0.1537 BFGS: 60 17:54:56 -371.805362 0.0950 BFGS: 61 17:54:58 -371.813825 0.1027 BFGS: 62 17:55:00 -371.819684 0.1459 BFGS: 63 17:55:02 -371.825665 0.1004 BFGS: 64 17:55:04 -371.830577 0.0777 BFGS: 65 17:55:06 -371.833455 0.0380 BFGS: 66 17:55:07 -371.835239 0.0434 BFGS: 67 17:55:10 -371.836283 0.0366 BFGS: 68 17:55:14 -371.837319 0.0349 BFGS: 69 17:55:18 -371.838857 0.0406 BFGS: 70 17:55:22 -371.842097 0.0586 BFGS: 71 17:55:27 -371.852267 0.1530 BFGS: 72 17:55:32 -371.857387 0.2947 BFGS: 73 17:55:36 -371.866284 0.2540 BFGS: 74 17:55:38 -371.873019 0.2047 BFGS: 75 17:55:40 -371.876616 0.1821 BFGS: 76 17:55:42 -371.890244 0.1068 BFGS: 77 17:55:43 -371.895235 0.0597 BFGS: 78 17:55:49 -371.898487 0.0514 BFGS: 79 17:55:52 -371.900515 0.0461 BFGS: 80 17:55:54 -371.901841 0.0669 BFGS: 81 17:55:56 -371.904828 0.1212 BFGS: 82 17:55:58 -371.908231 0.0822 BFGS: 83 17:55:59 -371.912320 0.0594 BFGS: 84 17:56:02 -371.917201 0.0511 BFGS: 85 17:56:03 -371.919261 0.0594 BFGS: 86 17:56:05 -371.925698 0.0820 BFGS: 87 17:56:09 -371.931708 0.0630 BFGS: 88 17:56:12 -371.935953 0.0495 BFGS: 89 17:56:12 -371.937599 0.0428 BFGS: 90 17:56:14 -371.938720 0.0464 BFGS: 91 17:56:15 -371.940450 0.0501 BFGS: 92 17:56:17 -371.943547 0.0829 BFGS: 93 17:56:19 -371.948101 0.1078 BFGS: 94 17:56:21 -371.952954 0.0937 BFGS: 95 17:56:24 -371.959318 0.0590 BFGS: 96 17:56:26 -371.961470 0.0348 BFGS: 97 17:56:27 -371.962260 0.0367 BFGS: 98 17:56:29 -371.962995 0.0317 BFGS: 99 17:56:30 -371.963545 0.0286 BFGS: 100 17:56:31 -371.965010 0.0537 BFGS: 101 17:56:32 -371.967279 0.0693 BFGS: 102 17:56:33 -371.970534 0.0723 BFGS: 103 17:56:34 -371.973377 0.0410 BFGS: 104 17:56:34 -371.974807 0.0287 BFGS: 105 17:56:35 -371.975220 0.0274 BFGS: 106 17:56:37 -371.975668 0.0285 BFGS: 107 17:56:38 -371.976571 0.0338 BFGS: 108 17:56:40 -371.978445 0.0597 BFGS: 109 17:56:42 -371.982339 0.1042 BFGS: 110 17:56:43 -371.985555 0.1266 BFGS: 111 17:56:45 -371.989572 0.1418 BFGS: 112 17:56:46 -371.993818 0.1481 BFGS: 113 17:56:48 -371.998305 0.1478 BFGS: 114 17:56:51 -372.002830 0.1421 BFGS: 115 17:56:54 -372.007361 0.1314 BFGS: 116 17:56:56 -372.011702 0.1173 BFGS: 117 17:56:59 -372.015860 0.0991 BFGS: 118 17:57:03 -372.019595 0.0794 BFGS: 119 17:57:07 -372.023021 0.0788 BFGS: 120 17:57:12 -372.025815 0.0674 BFGS: 121 17:57:14 -372.028290 0.0749 BFGS: 122 17:57:21 -372.030046 0.0447 BFGS: 123 17:57:23 -372.031146 0.0307 BFGS: 124 17:57:26 -372.031756 0.0264 BFGS: 125 17:57:27 -372.032617 0.0264 BFGS: 126 17:57:28 -372.033646 0.0702 BFGS: 127 17:57:29 -372.034935 0.0599 BFGS: 128 17:57:30 -372.037863 0.0705 BFGS: 129 17:57:31 -372.040962 0.0728 BFGS: 130 17:57:32 -372.044406 0.0824 BFGS: 131 17:57:33 -372.048391 0.0882 BFGS: 132 17:57:34 -372.052267 0.0915 BFGS: 133 17:57:35 -372.059721 0.0938 BFGS: 134 17:57:36 -372.065068 0.0914 BFGS: 135 17:57:37 -372.069965 0.0889 BFGS: 136 17:57:39 -372.074430 0.0859 BFGS: 137 17:57:40 -372.078788 0.0827 BFGS: 138 17:57:41 -372.082946 0.0793 BFGS: 139 17:57:42 -372.087066 0.0760 BFGS: 140 17:57:45 -372.090779 0.0741 BFGS: 141 17:57:47 -372.094452 0.0713 BFGS: 142 17:57:48 -372.098178 0.0684 BFGS: 143 17:57:49 -372.101698 0.0650 BFGS: 144 17:57:51 -372.106974 0.0572 BFGS: 145 17:57:54 -372.110897 0.0529 BFGS: 146 17:57:55 -372.114160 0.0492 BFGS: 147 17:57:57 -372.117074 0.0455 BFGS: 148 17:57:58 -372.119639 0.0423 BFGS: 149 17:58:01 -372.121828 0.0385 BFGS: 150 17:58:02 -372.123765 0.0355 BFGS: 151 17:58:03 -372.125790 0.0312 BFGS: 152 17:58:05 -372.127423 0.0273 BFGS: 153 17:58:06 -372.129160 0.0367 BFGS: 154 17:58:08 -372.130684 0.0414 BFGS: 155 17:58:10 -372.132032 0.0415 BFGS: 156 17:58:13 -372.133656 0.0464 BFGS: 157 17:58:17 -372.135106 0.0494 BFGS: 158 17:58:19 -372.136511 0.0508 BFGS: 159 17:58:21 -372.137948 0.0520 BFGS: 160 17:58:22 -372.139372 0.0576 BFGS: 161 17:58:24 -372.140864 0.0605 BFGS: 162 17:58:26 -372.142352 0.0657 BFGS: 163 17:58:28 -372.143931 0.0676 BFGS: 164 17:58:30 -372.145519 0.0719 BFGS: 165 17:58:33 -372.146972 0.0763 BFGS: 166 17:58:35 -372.149254 0.0835 BFGS: 167 17:58:36 -372.151578 0.0929 BFGS: 168 17:58:37 -372.154027 0.0940 BFGS: 169 17:58:38 -372.156493 0.0932 BFGS: 170 17:58:39 -372.159034 0.0917 BFGS: 171 17:58:41 -372.161500 0.0880 BFGS: 172 17:58:42 -372.164325 0.1012 BFGS: 173 17:58:43 -372.166215 0.2337 BFGS: 174 17:58:44 -372.172762 0.0944 BFGS: 175 17:58:46 -372.174770 0.0889 BFGS: 176 17:58:48 -372.177822 0.0558 BFGS: 177 17:58:50 -372.180378 0.0698 BFGS: 178 17:58:51 -372.181912 0.0633 BFGS: 179 17:58:53 -372.183062 0.0293 BFGS: 180 17:58:55 -372.183859 0.0424 BFGS: 181 17:58:56 -372.184848 0.0662 BFGS: 182 17:58:58 -372.186511 0.0655 BFGS: 183 17:58:59 -372.188607 0.0676 BFGS: 184 17:59:01 -372.191740 0.0864 BFGS: 185 17:59:03 -372.196105 0.0981 BFGS: 186 17:59:05 -372.201765 0.1328 BFGS: 187 17:59:07 -372.207321 0.1303 BFGS: 188 17:59:08 -372.212871 0.1325 BFGS: 189 17:59:10 -372.218412 0.0927 BFGS: 190 17:59:13 -372.222991 0.0802 BFGS: 191 17:59:14 -372.225262 0.0646 BFGS: 192 17:59:15 -372.227437 0.0422 BFGS: 193 17:59:17 -372.228229 0.0592 BFGS: 194 17:59:18 -372.228714 0.0356 BFGS: 195 17:59:20 -372.229224 0.0204 BFGS: 196 17:59:22 -372.229724 0.0220 BFGS: 197 17:59:24 -372.230215 0.0257 BFGS: 198 17:59:25 -372.230955 0.0279 BFGS: 199 17:59:27 -372.231813 0.0289 BFGS: 200 17:59:32 -372.232582 0.0356 BFGS: 201 17:59:33 -372.233753 0.0474 BFGS: 202 17:59:35 -372.235742 0.0599 BFGS: 203 17:59:38 -372.237309 0.1077 BFGS: 204 17:59:39 -372.239853 0.0501 BFGS: 205 17:59:41 -372.242534 0.0901 BFGS: 206 17:59:43 -372.242499 0.0786 BFGS: 207 17:59:44 -372.244072 0.0333 BFGS: 208 17:59:46 -372.244469 0.0301 BFGS: 209 17:59:48 -372.245106 0.0208 BFGS: 210 17:59:51 -372.245991 0.0247 BFGS: 211 17:59:55 -372.247407 0.0358 BFGS: 212 17:59:56 -372.249175 0.0466 BFGS: 213 17:59:56 -372.250621 0.0391 BFGS: 214 17:59:58 -372.251381 0.0231 BFGS: 215 17:59:59 -372.251700 0.0216 BFGS: 216 18:00:02 -372.251881 0.0226 BFGS: 217 18:00:04 -372.252168 0.0214 BFGS: 218 18:00:07 -372.252624 0.0257 BFGS: 219 18:00:09 -372.253513 0.0307 BFGS: 220 18:00:10 -372.254914 0.0487 BFGS: 221 18:00:15 -372.256413 0.0537 BFGS: 222 18:00:19 -372.258211 0.0648 BFGS: 223 18:00:20 -372.260071 0.0631 BFGS: 224 18:00:21 -372.262185 0.0709 BFGS: 225 18:00:24 -372.264015 0.0540 BFGS: 226 18:00:25 -372.265655 0.0726 BFGS: 227 18:00:27 -372.266063 0.0273 BFGS: 228 18:00:28 -372.266650 0.0266 BFGS: 229 18:00:30 -372.266915 0.0258 BFGS: 230 18:00:35 -372.267040 0.0130 BFGS: 231 18:00:37 -372.267171 0.0125 BFGS: 232 18:00:39 -372.267376 0.0159 BFGS: 233 18:00:43 -372.267654 0.0197 BFGS: 234 18:00:47 -372.268042 0.0244 BFGS: 235 18:00:49 -372.268768 0.0301 BFGS: 236 18:00:52 -372.270136 0.0414 BFGS: 237 18:00:56 -372.271600 0.0585 BFGS: 238 18:00:59 -372.273260 0.0793 BFGS: 239 18:01:02 -372.275266 0.0801 BFGS: 240 18:01:05 -372.277476 0.0821 BFGS: 241 18:01:07 -372.279944 0.0763 BFGS: 242 18:01:11 -372.282434 0.0714 BFGS: 243 18:01:17 -372.285237 0.0555 BFGS: 244 18:01:19 -372.287310 0.0671 BFGS: 245 18:01:21 -372.290254 0.0396 BFGS: 246 18:01:27 -372.292330 0.0316 BFGS: 247 18:01:32 -372.294168 0.0389 BFGS: 248 18:01:35 -372.295746 0.0370 BFGS: 249 18:01:39 -372.296434 0.0562 BFGS: 250 18:01:42 -372.297070 0.0450 BFGS: 251 18:01:43 -372.297663 0.0284 BFGS: 252 18:01:46 -372.298222 0.0232 BFGS: 253 18:01:48 -372.298597 0.0147 BFGS: 254 18:01:49 -372.298945 0.0161 BFGS: 255 18:01:49 -372.299157 0.0222 BFGS: 256 18:01:51 -372.299323 0.0137 BFGS: 257 18:01:53 -372.299440 0.0139 BFGS: 258 18:01:55 -372.299598 0.0112 BFGS: 259 18:01:59 -372.299903 0.0139 BFGS: 260 18:02:01 -372.300438 0.0208 BFGS: 261 18:02:02 -372.301028 0.0288 BFGS: 262 18:02:03 -372.301800 0.0448 BFGS: 263 18:02:05 -372.302795 0.0592 BFGS: 264 18:02:07 -372.304137 0.0634 BFGS: 265 18:02:09 -372.305275 0.0558 BFGS: 266 18:02:12 -372.305969 0.0400 BFGS: 267 18:02:13 -372.306735 0.0425 BFGS: 268 18:02:14 -372.307759 0.0418 BFGS: 269 18:02:16 -372.309025 0.0420 BFGS: 270 18:02:16 -372.310522 0.0516 BFGS: 271 18:02:16 -372.311633 0.0475 BFGS: 272 18:02:18 -372.312271 0.0272 BFGS: 273 18:02:19 -372.312631 0.0169 BFGS: 274 18:02:20 -372.312769 0.0081 BFGS: 275 18:02:22 -372.312833 0.0071 BFGS: 276 18:02:23 -372.312878 0.0065 BFGS: 277 18:02:25 -372.312950 0.0090 BFGS: 278 18:02:28 -372.313090 0.0110 BFGS: 279 18:02:30 -372.313375 0.0168 BFGS: 280 18:02:31 -372.313930 0.0248 BFGS: 281 18:02:33 -372.314898 0.0296 BFGS: 282 18:02:34 -372.316242 0.0322 BFGS: 283 18:02:35 -372.317524 0.0318 BFGS: 284 18:02:37 -372.318413 0.0242 BFGS: 285 18:02:41 -372.319024 0.0241 BFGS: 286 18:02:45 -372.319339 0.0197 BFGS: 287 18:02:47 -372.319502 0.0176 BFGS: 288 18:02:49 -372.319595 0.0152 BFGS: 289 18:02:51 -372.319661 0.0132 BFGS: 290 18:02:54 -372.319743 0.0099 BFGS: 291 18:02:56 -372.319823 0.0082 BFGS: 292 18:02:59 -372.319878 0.0078 BFGS: 293 18:03:00 -372.319916 0.0120 BFGS: 294 18:03:01 -372.319969 0.0163 BFGS: 295 18:03:02 -372.320074 0.0222 BFGS: 296 18:03:03 -372.320299 0.0314 BFGS: 297 18:03:04 -372.320778 0.0433 BFGS: 298 18:03:06 -372.321515 0.0583 BFGS: 299 18:03:08 -372.322301 0.0738 BFGS: 300 18:03:10 -372.324407 0.1291 BFGS: 301 18:03:13 -372.326254 0.1561 BFGS: 302 18:03:14 -372.327897 0.1705 BFGS: 303 18:03:15 -372.329887 0.1743 BFGS: 304 18:03:16 -372.332233 0.1738 BFGS: 305 18:03:17 -372.334747 0.1704 BFGS: 306 18:03:18 -372.337399 0.1645 BFGS: 307 18:03:20 -372.340193 0.1559 BFGS: 308 18:03:21 -372.343185 0.1446 BFGS: 309 18:03:23 -372.346457 0.1292 BFGS: 310 18:03:23 -372.350126 0.1101 BFGS: 311 18:03:25 -372.354442 0.0791 BFGS: 312 18:03:26 -372.358509 0.0970 BFGS: 313 18:03:26 -372.360552 0.1027 BFGS: 314 18:03:27 -372.364104 0.0326 BFGS: 315 18:03:28 -372.365812 0.0505 BFGS: 316 18:03:29 -372.367008 0.0356 BFGS: 317 18:03:31 -372.367988 0.0291 BFGS: 318 18:03:32 -372.368532 0.0317 BFGS: 319 18:03:34 -372.369297 0.0233 BFGS: 320 18:03:37 -372.369911 0.0452 BFGS: 321 18:03:39 -372.370426 0.0219 BFGS: 322 18:03:41 -372.370735 0.0159 BFGS: 323 18:03:43 -372.370829 0.0132 BFGS: 324 18:03:45 -372.370922 0.0096 BFGS: 325 18:03:47 -372.370987 0.0100 BFGS: 326 18:03:50 -372.371148 0.0117 BFGS: 327 18:03:52 -372.371394 0.0177 BFGS: 328 18:03:53 -372.371845 0.0253 BFGS: 329 18:03:54 -372.372457 0.0247 BFGS: 330 18:03:57 -372.373181 0.0200 BFGS: 331 18:03:59 -372.373920 0.0261 BFGS: 332 18:04:01 -372.374568 0.0272 BFGS: 333 18:04:02 -372.375270 0.0438 BFGS: 334 18:04:03 -372.376364 0.0455 BFGS: 335 18:04:04 -372.378121 0.0581 BFGS: 336 18:04:05 -372.379950 0.0644 BFGS: 337 18:04:07 -372.381530 0.0556 BFGS: 338 18:04:08 -372.382674 0.0226 BFGS: 339 18:04:10 -372.382915 0.0137 BFGS: 340 18:04:11 -372.383059 0.0093 BFGS: 341 18:04:12 -372.383093 0.0089 BFGS: 342 18:04:15 -372.383121 0.0090 BFGS: 343 18:04:17 -372.383145 0.0089 BFGS: 344 18:04:19 -372.383190 0.0090 BFGS: 345 18:04:21 -372.383259 0.0087 BFGS: 346 18:04:23 -372.383396 0.0162 BFGS: 347 18:04:24 -372.383629 0.0143 BFGS: 348 18:04:26 -372.384044 0.0249 BFGS: 349 18:04:28 -372.384596 0.0251 BFGS: 350 18:04:30 -372.385169 0.0312 BFGS: 351 18:04:30 -372.385503 0.0178 BFGS: 352 18:04:32 -372.385723 0.0170 BFGS: 353 18:04:34 -372.385824 0.0090 BFGS: 354 18:04:37 -372.385871 0.0089 BFGS: 355 18:04:38 -372.385888 0.0087 BFGS: 356 18:04:41 -372.385901 0.0087 BFGS: 357 18:04:42 -372.385928 0.0086 BFGS: 358 18:04:45 -372.385976 0.0112 BFGS: 359 18:04:46 -372.386081 0.0144 BFGS: 360 18:04:48 -372.386285 0.0171 BFGS: 361 18:04:49 -372.386707 0.0278 BFGS: 362 18:04:52 -372.387213 0.0331 BFGS: 363 18:04:53 -372.387772 0.0349 BFGS: 364 18:04:54 -372.388357 0.0346 BFGS: 365 18:04:54 -372.388938 0.0328 BFGS: 366 18:04:55 -372.389489 0.0301 BFGS: 367 18:04:56 -372.389989 0.0267 BFGS: 368 18:04:57 -372.390422 0.0227 BFGS: 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0.0104 BFGS: 580 18:11:03 -372.414414 0.0076 BFGS: 581 18:11:04 -372.414357 0.0048 BFGS: 582 18:11:05 -372.414448 0.0050 BFGS: 583 18:11:06 -372.414265 0.0082 BFGS: 584 18:11:08 -372.414505 0.0057 BFGS: 585 18:11:09 -372.414297 0.0047 BFGS: 586 18:11:10 -372.414403 0.0047 BFGS: 587 18:11:12 -372.414347 0.0075 BFGS: 588 18:11:14 -372.414487 0.0054 BFGS: 589 18:11:15 -372.414493 0.0062 BFGS: 590 18:11:16 -372.414509 0.0056 BFGS: 591 18:11:17 -372.414514 0.0051 BFGS: 592 18:11:19 -372.414516 0.0055 BFGS: 593 18:11:21 -372.414518 0.0040 BFGS: 594 18:11:22 -372.414518 0.0054 BFGS: 595 18:11:23 -372.414519 0.0025 BFGS: 596 18:11:24 -372.414520 0.0033 BFGS: 597 18:11:25 -372.414550 0.0115 BFGS: 598 18:11:25 -372.414561 0.0137 BFGS: 599 18:11:27 -372.414571 0.0124 BFGS: 600 18:11:27 -372.414582 0.0087 BFGS: 601 18:11:29 -372.414592 0.0064 BFGS: 602 18:11:30 -372.414606 0.0063 BFGS: 603 18:11:32 -372.414632 0.0082 BFGS: 604 18:11:34 -372.414679 0.0128 BFGS: 605 18:11:35 -372.414746 0.0205 BFGS: 606 18:11:39 -372.414812 0.0146 BFGS: 607 18:11:42 -372.414880 0.0097 BFGS: 608 18:11:45 -372.414916 0.0067 BFGS: 609 18:11:48 -372.414949 0.0061 BFGS: 610 18:11:49 -372.414964 0.0036 BFGS: 611 18:11:50 -372.414971 0.0047 BFGS: 612 18:11:51 -372.414975 0.0062 BFGS: 613 18:11:53 -372.414981 0.0087 BFGS: 614 18:11:55 -372.414995 0.0121 BFGS: 615 18:11:56 -372.415020 0.0108 BFGS: 616 18:11:59 -372.415042 0.0090 BFGS: 617 18:11:59 -372.415128 0.0095 BFGS: 618 18:12:01 -372.415194 0.0108 BFGS: 619 18:12:02 -372.415245 0.0143 BFGS: 620 18:12:03 -372.415283 0.0151 BFGS: 621 18:12:05 -372.415300 0.0131 BFGS: 622 18:12:07 -372.415305 0.0112 BFGS: 623 18:12:09 -372.415310 0.0097 BFGS: 624 18:12:11 -372.415317 0.0093 BFGS: 625 18:12:13 -372.415334 0.0093 BFGS: 626 18:12:15 -372.415373 0.0096 BFGS: 627 18:12:17 -372.415430 0.0217 BFGS: 628 18:12:18 -372.415479 0.0116 BFGS: 629 18:12:20 -372.415543 0.0091 BFGS: 630 18:12:21 -372.415610 0.0084 BFGS: 631 18:12:23 -372.415619 0.0090 BFGS: 632 18:12:24 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0.0109 BFGS: 659 18:12:59 -372.415499 0.0418 BFGS: 660 18:13:01 -372.415661 0.0236 BFGS: 661 18:13:03 -372.415826 0.0160 BFGS: 662 18:13:05 -372.415940 0.0176 BFGS: 663 18:13:07 -372.416399 0.0980 BFGS: 664 18:13:08 -372.416833 0.1165 BFGS: 665 18:13:10 -372.417248 0.1279 BFGS: 666 18:13:12 -372.417649 0.1365 BFGS: 667 18:13:13 -372.418048 0.1428 BFGS: 668 18:13:15 -372.418559 0.1479 BFGS: 669 18:13:17 -372.419016 0.1337 BFGS: 670 18:13:18 -372.419515 0.1132 BFGS: 671 18:13:18 -372.419945 0.1041 BFGS: 672 18:13:19 -372.420278 0.0911 BFGS: 673 18:13:20 -372.420638 0.0794 BFGS: 674 18:13:21 -372.420936 0.0700 BFGS: 675 18:13:22 -372.421236 0.0594 BFGS: 676 18:13:24 -372.421512 0.0514 BFGS: 677 18:13:24 -372.421777 0.0430 BFGS: 678 18:13:25 -372.422035 0.0368 BFGS: 679 18:13:26 -372.422282 0.0308 BFGS: 680 18:13:27 -372.422535 0.0269 BFGS: 681 18:13:28 -372.422781 0.0232 BFGS: 682 18:13:29 -372.423046 0.0216 BFGS: 683 18:13:30 -372.423308 0.0194 BFGS: 684 18:13:31 -372.423605 0.0204 BFGS: 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20:26:31 -372.545679 0.0066 BFGS: 9978 20:26:31 -372.545679 0.0066 BFGS: 9979 20:26:32 -372.545679 0.0066 BFGS: 9980 20:26:32 -372.545679 0.0066 BFGS: 9981 20:26:32 -372.545679 0.0066 BFGS: 9982 20:26:33 -372.545679 0.0066 BFGS: 9983 20:26:33 -372.545679 0.0066 BFGS: 9984 20:26:33 -372.545679 0.0066 BFGS: 9985 20:26:34 -372.545679 0.0066 BFGS: 9986 20:26:34 -372.545679 0.0066 BFGS: 9987 20:26:34 -372.545679 0.0066 BFGS: 9988 20:26:35 -372.545679 0.0066 BFGS: 9989 20:26:35 -372.545679 0.0066 BFGS: 9990 20:26:35 -372.545679 0.0066 BFGS: 9991 20:26:35 -372.545679 0.0066 BFGS: 9992 20:26:36 -372.545679 0.0066 BFGS: 9993 20:26:36 -372.545679 0.0066 BFGS: 9994 20:26:37 -372.545679 0.0066 BFGS: 9995 20:26:37 -372.545679 0.0066 BFGS: 9996 20:26:37 -372.545679 0.0066 BFGS: 9997 20:26:37 -372.545679 0.0066 BFGS: 9998 20:26:37 -372.545679 0.0066 BFGS: 9999 20:26:37 -372.545679 0.0066 BFGS: 10000 20:26:37 -372.545679 0.0066 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.00552436276576183 eV/Angstrom Maximum stress component: 0.0004715885483840959 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.93554832 0.25 0.26386627] [0.56445168 0.75 0.76386627] [0.06445168 0.75 0.73613373] [0.43554832 0.25 0.23613373] [0.32019655 0.25 0.76048626] [0.17980345 0.75 0.26048626] [0.67980345 0.75 0.23951374] [0.82019655 0.25 0.73951374] [0.92756857 0.96244776 0.81536296] [0.57243143 0.03755224 0.31536296] [0.07243143 0.46244776 0.18463704] [0.42756857 0.53755224 0.68463704] [0.07243143 0.03755224 0.18463704] [0.42756857 0.96244776 0.68463704] [0.92756857 0.53755224 0.81536296] [0.57243143 0.46244776 0.31536296] [0.82316282 0.9456954 0.2846328 ] [0.67683718 0.0543046 0.7846328 ] [0.17683718 0.4456954 0.7153672 ] [0.32316282 0.5543046 0.2153672 ] [0.17683718 0.0543046 0.7153672 ] [0.32316282 0.9456954 0.2153672 ] [0.82316282 0.5543046 0.2846328 ] [0.67683718 0.4456954 0.7846328 ] [0.89101795 0.25 0.17011432] [0.60898205 0.75 0.67011432] [0.10898205 0.75 0.82988568] [0.39101795 0.25 0.32988568] [0.32219669 0.25 0.95651315] [0.17780331 0.75 0.45651315] [0.67780331 0.75 0.04348685] [0.82219669 0.25 0.54348685] [0.04505768 0.86573037 0.67141875] [0.45494232 0.13426963 0.17141875] [0.95494232 0.36573037 0.32858125] [0.54505768 0.63426963 0.82858125] [0.95494232 0.13426963 0.32858125] [0.54505768 0.86573037 0.82858125] [0.04505768 0.63426963 0.67141875] [0.45494232 0.36573037 0.17141875] [0.95669515 0.90512187 0.95589454] [0.54330485 0.09487813 0.45589454] [0.04330485 0.40512187 0.04410546] [0.45669515 0.59487813 0.54410546] [0.04330485 0.09487813 0.04410546] [0.45669515 0.90512187 0.54410546] [0.95669515 0.59487813 0.95589454] [0.54330485 0.40512187 0.45589454] [0.88614311 0.89703461 0.7481395 ] [0.61385689 0.10296539 0.2481395 ] [0.11385689 0.39703461 0.2518605 ] [0.38614311 0.60296539 0.7518605 ] [0.11385689 0.10296539 0.2518605 ] [0.38614311 0.89703461 0.7518605 ] [0.88614311 0.60296539 0.7481395 ] [0.61385689 0.39703461 0.2481395 ] [0.9349652 0.09148395 0.76724729] [0.5650348 0.90851605 0.26724729] [0.0650348 0.59148395 0.23275271] [0.4349652 0.40851605 0.73275271] [0.0650348 0.90851605 0.23275271] [0.4349652 0.09148395 0.73275271] [0.9349652 0.40851605 0.76724729] [0.5650348 0.59148395 0.26724729] [0.6871312 0.63447945 0.33457073] [0.8128688 0.36552055 0.83457073] [0.3128688 0.13447945 0.66542927] [0.1871312 0.86552055 0.16542927] [0.3128688 0.36552055 0.66542927] [0.1871312 0.63447945 0.16542927] [0.6871312 0.86552055 0.33457073] [0.8128688 0.13447945 0.83457073] [0.79789463 0.9212061 0.11584566] [0.70210537 0.0787939 0.61584566] [0.20210537 0.4212061 0.88415434] [0.29789463 0.5787939 0.38415434] [0.20210537 0.0787939 0.88415434] [0.29789463 0.9212061 0.38415434] [0.79789463 0.5787939 0.11584566] [0.70210537 0.4212061 0.61584566] [0.87409076 0.92699475 0.28895893] [0.62590924 0.07300525 0.78895893] [0.12590924 0.42699475 0.71104107] [0.37409076 0.57300525 0.21104107] [0.12590924 0.07300525 0.71104107] [0.37409076 0.92699475 0.21104107] [0.87409076 0.57300525 0.28895893] [0.62590924 0.42699475 0.78895893] [0.79715734 0.94458958 0.45553353] [0.70284266 0.05541042 0.95553353] [0.20284266 0.44458958 0.54446647] [0.29715734 0.55541042 0.04446647] [0.20284266 0.05541042 0.54446647] [0.29715734 0.94458958 0.04446647] [0.79715734 0.55541042 0.45553353] [0.70284266 0.44458958 0.95553353] [0.04032629 0.25 0.68865994] [0.45967371 0.75 0.18865994] [0.95967371 0.75 0.31134006] [0.54032629 0.25 0.81134006] [0.20893305 0.25 0.22734572] [0.29106695 0.75 0.72734572] [0.79106695 0.75 0.77265428] [0.70893305 0.25 0.27265428]] cellpar = Cell([[21.253392426304845, 5.946835478441262e-36, 0.0], [3.410680028439413e-36, 8.037412020986658, 0.0], [0.0, 0.0, 5.496075461796086]]) forces = [[-2.83738419e-04 2.07762231e-25 1.52185636e-03] [ 2.83738419e-04 2.07762231e-25 1.52185636e-03] [ 2.83738419e-04 -2.07762231e-25 -1.52185636e-03] [-2.83738419e-04 -7.93918291e-41 -1.52185636e-03] [-9.39143768e-04 3.11643347e-25 1.79468253e-03] [ 9.39143768e-04 2.07762231e-25 1.79468253e-03] [ 9.39143768e-04 3.11643347e-25 -1.79468253e-03] [-9.39143768e-04 -2.07762231e-25 -1.79468253e-03] [-3.74600629e-05 9.08404219e-05 -3.71597199e-04] [ 3.74600629e-05 -9.08404219e-05 -3.71597199e-04] [ 3.74600629e-05 9.08404219e-05 3.71597199e-04] [-3.74600629e-05 -9.08404219e-05 3.71597199e-04] [ 3.74600629e-05 -9.08404219e-05 3.71597199e-04] [-3.74600629e-05 9.08404219e-05 3.71597199e-04] [-3.74600629e-05 -9.08404219e-05 -3.71597199e-04] [ 3.74600629e-05 9.08404219e-05 -3.71597199e-04] [ 1.73202047e-05 6.88304257e-04 -8.61590143e-04] [-1.73202047e-05 -6.88304257e-04 -8.61590143e-04] [-1.73202047e-05 6.88304257e-04 8.61590143e-04] [ 1.73202047e-05 -6.88304257e-04 8.61590143e-04] [-1.73202047e-05 -6.88304257e-04 8.61590143e-04] [ 1.73202047e-05 6.88304257e-04 8.61590143e-04] [ 1.73202047e-05 -6.88304257e-04 -8.61590143e-04] [-1.73202047e-05 6.88304257e-04 -8.61590143e-04] [ 1.27119402e-03 5.19405578e-26 1.70641500e-03] [-1.27119402e-03 1.03881116e-25 1.70641500e-03] [-1.27119402e-03 -5.19405578e-26 -1.70641500e-03] [ 1.27119402e-03 -1.03881116e-25 -1.70641500e-03] [ 1.82810556e-03 5.19405578e-26 -4.99452298e-03] [-1.82810556e-03 -5.11515657e-40 -4.99452298e-03] [-1.82810556e-03 -5.19405578e-26 4.99452298e-03] [ 1.82810556e-03 5.11515657e-40 4.99452298e-03] [ 2.27884666e-03 -1.83875438e-03 3.25690342e-03] [-2.27884666e-03 1.83875438e-03 3.25690342e-03] [-2.27884666e-03 -1.83875438e-03 -3.25690342e-03] [ 2.27884666e-03 1.83875438e-03 -3.25690342e-03] [-2.27884666e-03 1.83875438e-03 -3.25690342e-03] [ 2.27884666e-03 -1.83875438e-03 -3.25690342e-03] [ 2.27884666e-03 1.83875438e-03 3.25690342e-03] [-2.27884666e-03 -1.83875438e-03 3.25690342e-03] [-5.47328304e-04 7.78117208e-04 -3.54363155e-03] [ 5.47328304e-04 -7.78117208e-04 -3.54363155e-03] [ 5.47328304e-04 7.78117208e-04 3.54363155e-03] [-5.47328304e-04 -7.78117208e-04 3.54363155e-03] [ 5.47328304e-04 -7.78117208e-04 3.54363155e-03] [-5.47328304e-04 7.78117208e-04 3.54363155e-03] [-5.47328304e-04 -7.78117208e-04 -3.54363155e-03] [ 5.47328304e-04 7.78117208e-04 -3.54363155e-03] [ 4.41477529e-04 3.73645716e-03 2.40430165e-03] [-4.41477529e-04 -3.73645716e-03 2.40430165e-03] [-4.41477529e-04 3.73645716e-03 -2.40430165e-03] [ 4.41477529e-04 -3.73645716e-03 -2.40430165e-03] [-4.41477529e-04 -3.73645716e-03 -2.40430165e-03] [ 4.41477529e-04 3.73645716e-03 -2.40430165e-03] [ 4.41477529e-04 -3.73645716e-03 2.40430165e-03] [-4.41477529e-04 3.73645716e-03 2.40430165e-03] [-3.01517828e-03 -4.23338484e-03 3.27063780e-04] [ 3.01517828e-03 4.23338484e-03 3.27063780e-04] [ 3.01517828e-03 -4.23338484e-03 -3.27063780e-04] [-3.01517828e-03 4.23338484e-03 -3.27063780e-04] [ 3.01517828e-03 4.23338484e-03 -3.27063780e-04] [-3.01517828e-03 -4.23338484e-03 -3.27063780e-04] [-3.01517828e-03 4.23338484e-03 3.27063780e-04] [ 3.01517828e-03 -4.23338484e-03 3.27063780e-04] [ 1.22234487e-03 8.01704745e-04 -5.70453786e-04] [-1.22234487e-03 -8.01704745e-04 -5.70453786e-04] [-1.22234487e-03 8.01704745e-04 5.70453786e-04] [ 1.22234487e-03 -8.01704745e-04 5.70453786e-04] [-1.22234487e-03 -8.01704745e-04 5.70453786e-04] [ 1.22234487e-03 8.01704745e-04 5.70453786e-04] [ 1.22234487e-03 -8.01704745e-04 -5.70453786e-04] [-1.22234487e-03 8.01704745e-04 -5.70453786e-04] [-1.11604837e-03 1.11889160e-03 -2.91453307e-04] [ 1.11604837e-03 -1.11889160e-03 -2.91453307e-04] [ 1.11604837e-03 1.11889160e-03 2.91453307e-04] [-1.11604837e-03 -1.11889160e-03 2.91453307e-04] [ 1.11604837e-03 -1.11889160e-03 2.91453307e-04] [-1.11604837e-03 1.11889160e-03 2.91453307e-04] [-1.11604837e-03 -1.11889160e-03 -2.91453307e-04] [ 1.11604837e-03 1.11889160e-03 -2.91453307e-04] [ 1.92666959e-03 -8.48951326e-04 -5.98736377e-04] [-1.92666959e-03 8.48951326e-04 -5.98736377e-04] [-1.92666959e-03 -8.48951326e-04 5.98736377e-04] [ 1.92666959e-03 8.48951326e-04 5.98736377e-04] [-1.92666959e-03 8.48951326e-04 5.98736377e-04] [ 1.92666959e-03 -8.48951326e-04 5.98736377e-04] [ 1.92666959e-03 8.48951326e-04 -5.98736377e-04] [-1.92666959e-03 -8.48951326e-04 -5.98736377e-04] [-9.98678515e-04 2.12787493e-04 7.20721998e-04] [ 9.98678515e-04 -2.12787493e-04 7.20721998e-04] [ 9.98678515e-04 2.12787493e-04 -7.20721998e-04] [-9.98678515e-04 -2.12787493e-04 -7.20721998e-04] [ 9.98678515e-04 -2.12787493e-04 -7.20721998e-04] [-9.98678515e-04 2.12787493e-04 -7.20721998e-04] [-9.98678515e-04 -2.12787493e-04 7.20721998e-04] [ 9.98678515e-04 2.12787493e-04 7.20721998e-04] [-3.83935522e-03 -1.07427621e-39 5.52436277e-03] [ 3.83935522e-03 -5.19405578e-26 5.52436277e-03] [ 3.83935522e-03 3.11643347e-25 -5.52436277e-03] [-3.83935522e-03 -5.19405578e-26 -5.52436277e-03] [ 7.19606395e-04 2.01350484e-40 1.55268179e-03] [-7.19606395e-04 1.03881116e-25 1.55268179e-03] [-7.19606395e-04 -1.03881116e-25 -1.55268179e-03] [ 7.19606395e-04 2.01350484e-40 -1.55268179e-03]] stress = [ 4.67218396e-05 -2.83055956e-04 -4.71588548e-04 0.00000000e+00 0.00000000e+00 -7.56616625e-29] energy per atom = -3.557192448093787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0