element(s): ['C', 'H', 'N'] AFLOW prototype label: AB5C3_oP36_19_a_5a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.522', '1.0139528', '1.1873352', '0.26693512', '0.48422393', '0.17988127', '0.72835888', '0.64855293', '0.91486828', '0.11198488', '0.64498324', '0.34218341', '0.89001173', '0.57521991', '0.080278964', '0.82346667', '0.40366016', '0.92704658', '0.64164779', '0.48122832', '0.065427497', '0.13046304', '0.61891515', '0.21215886', '0.39241716', '0.36282205', '0.13450804', '0.77147555', '0.5297088', '0.99675561'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N'] representative atom coordinates = [[0.26693512 0.48422393 0.17988127] [0.72835888 0.64855293 0.91486828] [0.11198488 0.64498324 0.34218341] [0.89001173 0.57521991 0.08027896] [0.82346667 0.40366016 0.92704658] [0.64164779 0.48122832 0.0654275 ] [0.13046304 0.61891515 0.21215886] [0.39241716 0.36282205 0.13450804] [0.77147555 0.5297088 0.99675561]] spacegroup = 19 cell = [[6.522, 0, 0], [0, 6.613, 0], [0, 0, 7.7438]] ========================================= Step Time Energy fmax BFGS: 0 18:44:23 -139.563796 7.322065 BFGS: 1 18:44:24 -142.108653 12.330404 BFGS: 2 18:44:24 -140.967754 15.489427 BFGS: 3 18:44:24 -142.377000 6.339317 BFGS: 4 18:44:24 -141.509643 17.952744 BFGS: 5 18:44:25 -142.585297 1.723890 BFGS: 6 18:44:25 -142.463745 5.721693 BFGS: 7 18:44:25 -142.700998 0.652084 BFGS: 8 18:44:25 -142.744406 0.782444 BFGS: 9 18:44:26 -142.856904 1.466636 BFGS: 10 18:44:26 -142.881036 1.316862 BFGS: 11 18:44:27 -142.910957 0.896975 BFGS: 12 18:44:27 -142.925524 2.774918 BFGS: 13 18:44:28 -142.869208 1.423368 BFGS: 14 18:44:28 -142.957054 0.857749 BFGS: 15 18:44:29 -142.984694 2.858184 BFGS: 16 18:44:29 -142.999742 0.736541 BFGS: 17 18:44:30 -143.046864 0.920800 BFGS: 18 18:44:30 -143.159753 1.076893 BFGS: 19 18:44:30 -143.258573 1.164295 BFGS: 20 18:44:31 -143.340118 1.225411 BFGS: 21 18:44:31 -143.412845 1.269961 BFGS: 22 18:44:32 -143.471759 1.294987 BFGS: 23 18:44:32 -143.513644 1.296811 BFGS: 24 18:44:33 -143.543799 1.265379 BFGS: 25 18:44:33 -143.565039 1.165890 BFGS: 26 18:44:34 -143.580145 0.871969 BFGS: 27 18:44:34 -143.593530 0.174281 BFGS: 28 18:44:34 -143.597917 2.919248 BFGS: 29 18:44:35 -143.614973 0.676926 BFGS: 30 18:44:36 -143.622863 0.631925 BFGS: 31 18:44:37 -143.632888 0.429433 BFGS: 32 18:44:38 -143.636092 0.173095 BFGS: 33 18:44:38 -143.637105 0.146950 BFGS: 34 18:44:38 -143.637328 0.124430 BFGS: 35 18:44:39 -143.638013 0.074320 BFGS: 36 18:44:39 -143.639547 0.115756 BFGS: 37 18:44:39 -143.642708 0.228206 BFGS: 38 18:44:40 -143.646944 0.142607 BFGS: 39 18:44:41 -143.650134 2.823874 BFGS: 40 18:44:43 -143.652198 0.862818 BFGS: 41 18:44:43 -143.655430 0.626563 BFGS: 42 18:44:45 -143.656840 0.320375 BFGS: 43 18:44:46 -143.658965 0.179984 BFGS: 44 18:44:46 -143.661489 0.113163 BFGS: 45 18:44:47 -143.662101 0.074637 BFGS: 46 18:44:48 -143.665070 0.139198 BFGS: 47 18:44:49 -143.667814 0.247976 BFGS: 48 18:44:49 -143.674758 0.368031 BFGS: 49 18:44:50 -143.682129 0.402519 BFGS: 50 18:44:51 -143.687132 0.409019 BFGS: 51 18:44:52 -143.691676 0.403466 BFGS: 52 18:44:52 -143.695718 0.398989 BFGS: 53 18:44:53 -143.700292 0.400780 BFGS: 54 18:44:54 -143.703594 0.409427 BFGS: 55 18:44:55 -143.708313 0.423133 BFGS: 56 18:44:56 -143.713856 0.437573 BFGS: 57 18:44:56 -143.717537 0.452483 BFGS: 58 18:44:57 -143.722321 0.463966 BFGS: 59 18:44:57 -143.730220 0.469951 BFGS: 60 18:44:58 -143.736101 0.465808 BFGS: 61 18:44:58 -143.741863 0.456204 BFGS: 62 18:44:58 -143.744351 0.425910 BFGS: 63 18:44:59 -143.746507 0.372745 BFGS: 64 18:45:00 -143.747671 0.344511 BFGS: 65 18:45:00 -143.749586 0.320745 BFGS: 66 18:45:01 -143.751255 0.304304 BFGS: 67 18:45:02 -143.753852 0.289715 BFGS: 68 18:45:03 -143.756160 0.262228 BFGS: 69 18:45:04 -143.759225 0.157321 BFGS: 70 18:45:05 -143.763329 1.253122 BFGS: 71 18:45:05 -143.763798 0.453173 BFGS: 72 18:45:06 -143.764158 0.086278 BFGS: 73 18:45:07 -143.764528 0.673923 BFGS: 74 18:45:08 -143.765578 0.379780 BFGS: 75 18:45:08 -143.766653 0.172716 BFGS: 76 18:45:09 -143.767700 0.687194 BFGS: 77 18:45:10 -143.771687 1.033586 BFGS: 78 18:45:11 -143.772676 0.245469 BFGS: 79 18:45:12 -143.773873 0.206755 BFGS: 80 18:45:12 -143.777433 0.450611 BFGS: 81 18:45:13 -143.779882 0.392959 BFGS: 82 18:45:13 -143.781419 0.344371 BFGS: 83 18:45:14 -143.783065 0.337613 BFGS: 84 18:45:15 -143.783669 0.314320 BFGS: 85 18:45:16 -143.785026 0.292133 BFGS: 86 18:45:17 -143.785185 0.270901 BFGS: 87 18:45:18 -143.785553 0.248371 BFGS: 88 18:45:19 -143.785976 0.217684 BFGS: 89 18:45:19 -143.786673 0.222952 BFGS: 90 18:45:20 -143.787290 0.233532 BFGS: 91 18:45:21 -143.788226 0.295166 BFGS: 92 18:45:22 -143.787867 0.335100 BFGS: 93 18:45:23 -143.788167 0.369184 BFGS: 94 18:45:24 -143.788465 0.388887 BFGS: 95 18:45:24 -143.788833 0.385620 BFGS: 96 18:45:25 -143.789134 0.344313 BFGS: 97 18:45:26 -143.789379 0.293473 BFGS: 98 18:45:27 -143.789609 0.201693 BFGS: 99 18:45:28 -143.790000 0.153552 BFGS: 100 18:45:29 -143.789910 2.764182 BFGS: 101 18:45:30 -143.790326 0.661758 BFGS: 102 18:45:30 -143.791167 0.512991 BFGS: 103 18:45:31 -143.791374 0.565661 BFGS: 104 18:45:32 -143.792054 0.696695 BFGS: 105 18:45:32 -143.792767 0.781357 BFGS: 106 18:45:33 -143.794098 0.851117 BFGS: 107 18:45:34 -143.794642 0.836460 BFGS: 108 18:45:34 -143.796087 0.724701 BFGS: 109 18:45:35 -143.797233 0.407132 BFGS: 110 18:45:36 -143.797918 0.202329 BFGS: 111 18:45:36 -143.797916 0.067941 BFGS: 112 18:45:37 -143.798053 0.060321 BFGS: 113 18:45:38 -143.799606 0.097136 BFGS: 114 18:45:38 -143.801164 0.178885 BFGS: 115 18:45:39 -143.804372 0.153476 BFGS: 116 18:45:39 -143.805690 0.175241 BFGS: 117 18:45:40 -143.806831 0.132554 BFGS: 118 18:45:41 -143.810007 0.120412 BFGS: 119 18:45:41 -143.808784 0.079834 BFGS: 120 18:45:42 -143.810017 0.102064 BFGS: 121 18:45:43 -143.811634 1.669484 BFGS: 122 18:45:43 -143.812264 0.964354 BFGS: 123 18:45:44 -143.812831 0.704398 BFGS: 124 18:45:45 -143.813706 0.354136 BFGS: 125 18:45:46 -143.813607 2.502000 BFGS: 126 18:45:47 -143.813808 0.661989 BFGS: 127 18:45:48 -143.814984 0.449424 BFGS: 128 18:45:49 -143.815647 0.280898 BFGS: 129 18:45:50 -143.815035 0.184253 BFGS: 130 18:45:50 -143.815677 0.201495 BFGS: 131 18:45:51 -143.816879 0.329043 BFGS: 132 18:45:52 -143.819510 0.445965 BFGS: 133 18:45:52 -143.821156 0.592284 BFGS: 134 18:45:53 -143.821713 0.747285 BFGS: 135 18:45:54 -143.823232 0.895536 BFGS: 136 18:45:54 -143.825153 1.038317 BFGS: 137 18:45:55 -143.827121 1.168043 BFGS: 138 18:45:56 -143.829122 1.283726 BFGS: 139 18:45:57 -143.831128 1.381026 BFGS: 140 18:45:58 -143.833130 1.460498 BFGS: 141 18:45:59 -143.834555 1.521181 BFGS: 142 18:45:59 -143.836517 1.566087 BFGS: 143 18:46:00 -143.838816 1.594310 BFGS: 144 18:46:02 -143.840681 1.611927 BFGS: 145 18:46:02 -143.843444 1.614949 BFGS: 146 18:46:03 -143.845115 1.613061 BFGS: 147 18:46:03 -143.846968 1.590825 BFGS: 148 18:46:04 -143.848592 1.573997 BFGS: 149 18:46:05 -143.850283 1.532309 BFGS: 150 18:46:06 -143.851844 1.497393 BFGS: 151 18:46:06 -143.853400 1.441158 BFGS: 152 18:46:07 -143.854884 1.380537 BFGS: 153 18:46:08 -143.856352 1.301039 BFGS: 154 18:46:08 -143.857737 1.207630 BFGS: 155 18:46:09 -143.859157 1.086437 BFGS: 156 18:46:10 -143.860391 0.939780 BFGS: 157 18:46:11 -143.861817 0.724934 BFGS: 158 18:46:12 -143.862743 0.478670 BFGS: 159 18:46:12 -143.866442 0.169098 BFGS: 160 18:46:13 -143.867101 0.602657 BFGS: 161 18:46:14 -143.868019 1.493900 BFGS: 162 18:46:15 -143.869098 1.711814 BFGS: 163 18:46:15 -143.870623 1.676529 BFGS: 164 18:46:16 -143.869656 1.604994 BFGS: 165 18:46:17 -143.871622 1.510289 BFGS: 166 18:46:17 -143.873732 1.406595 BFGS: 167 18:46:18 -143.876103 1.277928 BFGS: 168 18:46:19 -143.878668 1.140395 BFGS: 169 18:46:20 -143.881354 0.988073 BFGS: 170 18:46:20 -143.884337 0.810553 BFGS: 171 18:46:21 -143.886499 0.704712 BFGS: 172 18:46:21 -143.890743 0.550261 BFGS: 173 18:46:22 -143.892595 0.378038 BFGS: 174 18:46:23 -143.894372 0.185842 BFGS: 175 18:46:24 -143.894240 0.119846 BFGS: 176 18:46:25 -143.894690 0.169450 BFGS: 177 18:46:26 -143.894909 0.223869 BFGS: 178 18:46:26 -143.895046 0.241935 BFGS: 179 18:46:27 -143.893323 0.218559 BFGS: 180 18:46:28 -143.893503 0.133932 BFGS: 181 18:46:29 -143.893739 0.136742 BFGS: 182 18:46:29 -143.894098 0.963142 BFGS: 183 18:46:30 -143.896333 0.525168 BFGS: 184 18:46:31 -143.896749 0.519280 BFGS: 185 18:46:31 -143.897309 0.601160 BFGS: 186 18:46:32 -143.898124 1.978273 BFGS: 187 18:46:33 -143.897539 2.678506 BFGS: 188 18:46:33 -143.899027 1.369892 BFGS: 189 18:46:34 -143.899578 0.484209 BFGS: 190 18:46:34 -143.900499 0.315378 BFGS: 191 18:46:35 -143.901455 0.379587 BFGS: 192 18:46:35 -143.902320 0.404456 BFGS: 193 18:46:35 -143.902993 0.408990 BFGS: 194 18:46:35 -143.903418 0.399471 BFGS: 195 18:46:36 -143.903749 0.376017 BFGS: 196 18:46:37 -143.903949 0.336901 BFGS: 197 18:46:37 -143.904006 0.292905 BFGS: 198 18:46:38 -143.903983 0.259577 BFGS: 199 18:46:38 -143.903967 0.240599 BFGS: 200 18:46:39 -143.903974 0.207088 BFGS: 201 18:46:40 -143.904046 0.133719 BFGS: 202 18:46:41 -143.904251 0.091648 BFGS: 203 18:46:42 -143.904592 0.274865 BFGS: 204 18:46:43 -143.904978 0.331088 BFGS: 205 18:46:44 -143.905139 0.309063 BFGS: 206 18:46:45 -143.905186 0.305945 BFGS: 207 18:46:45 -143.905269 0.302196 BFGS: 208 18:46:46 -143.905328 0.296036 BFGS: 209 18:46:47 -143.905434 0.263028 BFGS: 210 18:46:48 -143.905598 0.138581 BFGS: 211 18:46:49 -143.905788 0.103652 BFGS: 212 18:46:49 -143.905330 2.820024 BFGS: 213 18:46:50 -143.903329 1.457684 BFGS: 214 18:46:51 -143.905516 1.954535 BFGS: 215 18:46:52 -143.904252 1.397037 BFGS: 216 18:46:52 -143.905585 1.092296 BFGS: 217 18:46:53 -143.900921 1.936309 BFGS: 218 18:46:53 -143.904888 2.373404 BFGS: 219 18:46:54 -143.897717 1.796357 BFGS: 220 18:46:55 -143.903517 1.610107 BFGS: 221 18:46:56 -143.878188 2.127138 BFGS: 222 18:46:56 -143.900965 2.069564 BFGS: 223 18:46:57 -143.889213 1.922199 BFGS: 224 18:46:58 -143.901923 1.737116 BFGS: 225 18:46:58 -143.861993 2.220408 BFGS: 226 18:46:59 -143.899073 2.099805 BFGS: 227 18:47:00 -143.892165 1.969873 BFGS: 228 18:47:01 -143.903024 1.724585 BFGS: 229 18:47:01 -143.853415 2.302648 BFGS: 230 18:47:02 -143.896549 2.137043 BFGS: 231 18:47:03 -143.890541 2.042081 BFGS: 232 18:47:03 -143.903178 1.774546 BFGS: 233 18:47:04 -143.851314 2.350925 BFGS: 234 18:47:04 -143.895317 2.177873 BFGS: 235 18:47:05 -143.889000 2.113038 BFGS: 236 18:47:05 -143.902902 1.866908 BFGS: 237 18:47:06 -143.857221 2.367977 BFGS: 238 18:47:06 -143.895486 2.219003 BFGS: 239 18:47:07 -143.886738 2.185636 BFGS: 240 18:47:08 -143.902006 1.989828 BFGS: 241 18:47:08 -143.861784 2.392440 BFGS: 242 18:47:09 -143.896056 2.261362 BFGS: 243 18:47:10 -143.884435 2.254597 BFGS: 244 18:47:10 -143.900953 2.093560 BFGS: 245 18:47:11 -143.864621 2.425910 BFGS: 246 18:47:11 -143.896592 2.306705 BFGS: 247 18:47:12 -143.882008 2.320258 BFGS: 248 18:47:13 -143.899834 2.179594 BFGS: 249 18:47:14 -143.866439 2.464656 BFGS: 250 18:47:15 -143.897061 2.355501 BFGS: 251 18:47:15 -143.879428 2.382782 BFGS: 252 18:47:16 -143.898655 2.253150 BFGS: 253 18:47:17 -143.867281 2.506321 BFGS: 254 18:47:17 -143.897487 2.408247 BFGS: 255 18:47:18 -143.877171 2.441133 BFGS: 256 18:47:18 -143.897574 2.315972 BFGS: 257 18:47:18 -143.868085 2.549997 BFGS: 258 18:47:19 -143.897795 2.464630 BFGS: 259 18:47:20 -143.874476 2.497741 BFGS: 260 18:47:20 -143.896359 2.373761 BFGS: 261 18:47:21 -143.868659 2.593973 BFGS: 262 18:47:21 -143.898144 2.524694 BFGS: 263 18:47:22 -143.871652 2.551439 BFGS: 264 18:47:23 -143.895061 2.426420 BFGS: 265 18:47:24 -143.868997 2.637796 BFGS: 266 18:47:24 -143.898489 2.588625 BFGS: 267 18:47:24 -143.868811 2.601941 BFGS: 268 18:47:25 -143.893740 2.474232 BFGS: 269 18:47:25 -143.869194 2.680697 BFGS: 270 18:47:26 -143.898816 2.655583 BFGS: 271 18:47:27 -143.866034 2.649176 BFGS: 272 18:47:27 -143.892437 2.517769 BFGS: 273 18:47:28 -143.869279 2.722098 BFGS: 274 18:47:29 -143.899109 2.722649 BFGS: 275 18:47:30 -143.863378 2.693126 BFGS: 276 18:47:31 -143.891186 2.557514 BFGS: 277 18:47:31 -143.869281 2.761365 BFGS: 278 18:47:32 -143.899355 2.783167 BFGS: 279 18:47:33 -143.860817 2.733964 BFGS: 280 18:47:34 -143.889986 2.594050 BFGS: 281 18:47:34 -143.869206 2.797822 BFGS: 282 18:47:35 -143.899561 2.824722 BFGS: 283 18:47:36 -143.858063 2.772403 BFGS: 284 18:47:37 -143.888713 2.628484 BFGS: 285 18:47:37 -143.869032 2.830701 BFGS: 286 18:47:38 -143.899785 2.826048 BFGS: 287 18:47:39 -143.854093 2.810800 BFGS: 288 18:47:40 -143.886874 2.663596 BFGS: 289 18:47:40 -143.868772 2.858933 BFGS: 290 18:47:41 -143.900297 2.728696 BFGS: 291 18:47:42 -143.843737 2.861122 BFGS: 292 18:47:43 -143.881856 2.710692 BFGS: 293 18:47:43 -143.868257 2.880966 BFGS: 294 18:47:44 -143.903278 2.849895 BFGS: 295 18:47:44 -143.758580 3.105004 BFGS: 296 18:47:45 -143.830905 2.878345 BFGS: 297 18:47:45 -143.868661 2.826080 BFGS: 298 18:47:46 -143.891616 2.559811 BFGS: 299 18:47:47 -143.897304 2.515585 BFGS: 300 18:47:47 -143.900451 2.286003 BFGS: 301 18:47:48 -143.904959 0.978387 BFGS: 302 18:47:49 -143.899085 2.626052 BFGS: 303 18:47:49 -143.905440 0.120688 BFGS: 304 18:47:50 -143.905501 0.089990 BFGS: 305 18:47:51 -143.905688 0.185152 BFGS: 306 18:47:52 -143.905835 0.088803 BFGS: 307 18:47:52 -143.905984 0.015528 BFGS: 308 18:47:53 -143.906018 0.017111 BFGS: 309 18:47:53 -143.906013 0.008129 BFGS: 310 18:47:54 -143.906005 0.006407 BFGS: 311 18:47:55 -143.905999 0.007508 BFGS: 312 18:47:55 -143.905995 0.007762 BFGS: 313 18:47:56 -143.905993 0.007552 BFGS: 314 18:47:56 -143.905992 0.006016 BFGS: 315 18:47:57 -143.905995 0.006799 BFGS: 316 18:47:57 -143.906007 0.009063 BFGS: 317 18:47:58 -143.906026 0.010359 BFGS: 318 18:47:59 -143.906044 0.008800 BFGS: 319 18:48:00 -143.906052 0.003983 BFGS: 320 18:48:00 -143.906053 0.006141 BFGS: 321 18:48:01 -143.906053 0.006255 BFGS: 322 18:48:01 -143.906054 0.005580 BFGS: 323 18:48:01 -143.906054 0.004875 BFGS: 324 18:48:02 -143.906056 0.004281 BFGS: 325 18:48:03 -143.906059 0.003953 BFGS: 326 18:48:03 -143.906065 0.003979 BFGS: 327 18:48:04 -143.906074 0.004304 BFGS: 328 18:48:05 -143.906084 0.004743 BFGS: 329 18:48:05 -143.906086 0.005190 BFGS: 330 18:48:05 -143.906078 0.005297 BFGS: 331 18:48:06 -143.906071 0.005084 BFGS: 332 18:48:06 -143.906068 0.004932 BFGS: 333 18:48:07 -143.906066 0.004818 BFGS: 334 18:48:07 -143.906063 0.004722 BFGS: 335 18:48:08 -143.906060 0.004696 BFGS: 336 18:48:09 -143.906055 0.004828 BFGS: 337 18:48:10 -143.906049 0.005285 BFGS: 338 18:48:11 -143.906045 0.006242 BFGS: 339 18:48:11 -143.906049 0.007526 BFGS: 340 18:48:12 -143.906068 0.007722 BFGS: 341 18:48:13 -143.906095 0.004556 BFGS: 342 18:48:14 -143.906111 0.002219 BFGS: 343 18:48:15 -143.906114 0.002075 BFGS: 344 18:48:15 -143.906115 0.002054 BFGS: 345 18:48:15 -143.906117 0.001964 BFGS: 346 18:48:16 -143.906120 0.002192 BFGS: 347 18:48:16 -143.906126 0.003729 BFGS: 348 18:48:17 -143.906141 0.007596 BFGS: 349 18:48:17 -143.906179 0.025939 BFGS: 350 18:48:18 -143.906223 0.057965 BFGS: 351 18:48:19 -143.906267 0.094097 BFGS: 352 18:48:20 -143.906316 0.128594 BFGS: 353 18:48:20 -143.906374 0.155773 BFGS: 354 18:48:21 -143.906426 0.180718 BFGS: 355 18:48:21 -143.906508 0.264572 BFGS: 356 18:48:23 -143.906600 0.344058 BFGS: 357 18:48:23 -143.906707 0.220838 BFGS: 358 18:48:24 -143.908397 0.202229 BFGS: 359 18:48:25 -143.908521 0.224824 BFGS: 360 18:48:25 -143.908685 0.210020 BFGS: 361 18:48:26 -143.908831 0.228945 BFGS: 362 18:48:27 -143.909016 0.216034 BFGS: 363 18:48:27 -143.909183 0.226531 BFGS: 364 18:48:27 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-144.147461 0.233354 BFGS: 615 18:50:49 -144.147461 0.233362 BFGS: 616 18:50:50 -144.147461 0.233397 BFGS: 617 18:50:51 -144.147462 0.233413 BFGS: 618 18:50:51 -144.147462 0.233455 BFGS: 619 18:50:52 -144.147463 0.233512 BFGS: 620 18:50:52 -144.147465 0.233611 BFGS: 621 18:50:53 -144.147467 0.233769 BFGS: 622 18:50:54 -144.147472 0.234028 BFGS: 623 18:50:55 -144.147480 0.234443 BFGS: 624 18:50:56 -144.147495 0.235104 BFGS: 625 18:50:56 -144.147525 0.236129 BFGS: 626 18:50:57 -144.147584 0.237653 BFGS: 627 18:50:58 -144.147713 0.239678 BFGS: 628 18:50:58 -144.147994 0.241512 BFGS: 629 18:50:59 -144.148602 0.239992 BFGS: 630 18:50:59 -144.149768 0.228120 BFGS: 631 18:51:00 -144.153075 0.201149 BFGS: 632 18:51:01 -144.155534 0.096658 BFGS: 633 18:51:02 -144.152408 0.169964 BFGS: 634 18:51:02 -144.152826 0.145331 BFGS: 635 18:51:03 -144.153461 0.485491 BFGS: 636 18:51:04 -144.150838 0.629229 BFGS: 637 18:51:04 -144.154085 0.393611 BFGS: 638 18:51:05 -144.146736 2.010423 BFGS: 639 18:51:06 -144.153552 0.285494 BFGS: 640 18:51:07 -144.154278 0.121935 BFGS: 641 18:51:07 -144.153810 0.099834 BFGS: 642 18:51:07 -144.153795 0.008928 BFGS: 643 18:51:08 -144.153792 0.003339 BFGS: 644 18:51:08 -144.153787 0.002504 BFGS: 645 18:51:08 -144.153791 0.000578 BFGS: 646 18:51:08 -144.153792 0.000701 BFGS: 647 18:51:08 -144.153793 0.000280 BFGS: 648 18:51:08 -144.153793 0.000184 BFGS: 649 18:51:08 -144.153794 0.000080 BFGS: 650 18:51:09 -144.153794 0.000023 BFGS: 651 18:51:09 -144.153794 0.000009 BFGS: 652 18:51:10 -144.153794 0.000002 BFGS: 653 18:51:11 -144.153794 0.000000 BFGS: 654 18:51:11 -144.153794 0.000000 BFGS: 655 18:51:12 -144.153794 0.000000 BFGS: 656 18:51:12 -144.153794 0.000000 Minimization converged after 656 steps. Maximum force component: 6.729070396421618e-09 eV/Angstrom Maximum stress component: 9.804609518769015e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.26695931 0.49486182 0.27570526] [0.23304069 0.50513818 0.77570526] [0.73304069 0.99486182 0.22429474] [0.76695931 0.00513818 0.72429474] [0.7424191 0.63026269 0.89706853] [0.7575809 0.36973731 0.39706853] [0.2575809 0.13026269 0.60293147] [0.2424191 0.86973731 0.10293147] [0.05590492 0.37993491 0.36641754] [0.44409508 0.62006509 0.86641754] [0.94409508 0.87993491 0.13358246] [0.55590492 0.12006509 0.63358246] [0.86610304 0.44104232 0.04347095] [0.63389696 0.55895768 0.54347095] [0.13389696 0.94104232 0.45652905] [0.36610304 0.05895768 0.95652905] [0.66861622 0.34031523 0.95230085] [0.83138378 0.65968477 0.45230085] [0.33138378 0.84031523 0.54769915] [0.16861622 0.15968477 0.04769915] [0.67163511 0.5537163 0.13654232] [0.82836489 0.4462837 0.63654232] [0.32836489 0.0537163 0.36345768] [0.17163511 0.9462837 0.86345768] [0.10089167 0.50192757 0.26081676] [0.39910833 0.49807243 0.76081676] [0.89910833 0.00192757 0.23918324] [0.60089167 0.99807243 0.73918324] [0.41242794 0.48906844 0.28839212] [0.08757206 0.51093156 0.78839212] [0.58757206 0.98906844 0.21160788] [0.91242794 0.01093156 0.71160788] [0.73860382 0.49149366 0.0075492 ] [0.76139618 0.50850634 0.5075492 ] [0.26139618 0.99149366 0.4924508 ] [0.23860382 0.00850634 0.9924508 ]] cellpar = Cell([7.776876377376253, 5.478135477197104, 6.597432824378253]) forces = [[-6.43148629e-09 5.60460141e-09 4.79864694e-09] [ 6.43148629e-09 -5.60460141e-09 4.79864694e-09] [ 6.43148629e-09 5.60460141e-09 -4.79864694e-09] [-6.43148629e-09 -5.60460141e-09 -4.79864694e-09] [-3.21580137e-10 4.02487291e-10 5.71837069e-10] [ 3.21580137e-10 -4.02487291e-10 5.71837069e-10] [ 3.21580137e-10 4.02487291e-10 -5.71837069e-10] [-3.21580137e-10 -4.02487291e-10 -5.71837069e-10] [-5.56223154e-10 -8.14534890e-10 1.11914169e-09] [ 5.56223154e-10 8.14534890e-10 1.11914169e-09] [ 5.56223154e-10 -8.14534890e-10 -1.11914169e-09] [-5.56223154e-10 8.14534890e-10 -1.11914169e-09] [-1.84160177e-09 3.16070438e-10 6.33782675e-10] [ 1.84160177e-09 -3.16070438e-10 6.33782675e-10] [ 1.84160177e-09 3.16070438e-10 -6.33782675e-10] [-1.84160177e-09 -3.16070438e-10 -6.33782675e-10] [-5.81422807e-10 -1.00951585e-09 -2.74850288e-10] [ 5.81422807e-10 1.00951585e-09 -2.74850288e-10] [ 5.81422807e-10 -1.00951585e-09 2.74850288e-10] [-5.81422807e-10 1.00951585e-09 2.74850288e-10] [ 1.86371209e-10 3.94739736e-10 2.46233676e-10] [-1.86371209e-10 -3.94739736e-10 2.46233676e-10] [-1.86371209e-10 3.94739736e-10 -2.46233676e-10] [ 1.86371209e-10 -3.94739736e-10 -2.46233676e-10] [-2.94778464e-11 -1.90449792e-09 -3.62729214e-09] [ 2.94778464e-11 1.90449792e-09 -3.62729214e-09] [ 2.94778464e-11 -1.90449792e-09 3.62729214e-09] [-2.94778464e-11 1.90449792e-09 3.62729214e-09] [ 6.72907040e-09 -3.27892603e-09 -2.07295095e-09] [-6.72907040e-09 3.27892603e-09 -2.07295095e-09] [-6.72907040e-09 -3.27892603e-09 2.07295095e-09] [ 6.72907040e-09 3.27892603e-09 2.07295095e-09] [ 2.42460556e-09 5.39777044e-10 -1.26371261e-09] [-2.42460556e-09 -5.39777044e-10 -1.26371261e-09] [-2.42460556e-09 5.39777044e-10 1.26371261e-09] [ 2.42460556e-09 -5.39777044e-10 1.26371261e-09]] stress = [-9.80460952e-11 -2.17125952e-11 -2.46997855e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.9579820494557376 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0