element(s): ['P'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1011', '0.89680332', '0.59179693', '89.5024', '0.83939068', '0.75488999', '0.71903751', '0.44911368', '0.65074161', '0.87825322', '0.74761426'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P'] representative atom coordinates = [[0.16060932 0. 0.24511001] [0.28096249 0. 0.55088632] [0.34925839 0.87825322 0.25238574]] spacegroup = 12 cell = [[10.1011, 0, 0], [0, 9.0587, 0], [0.051915095889997, 0, 5.9775745635516]] ========================================= Step Time Energy fmax BFGS: 0 16:21:37 -7.425530 3.779291 BFGS: 1 16:21:37 -6.838421 5.414719 BFGS: 2 16:21:38 -8.434248 0.187076 BFGS: 3 16:21:38 -8.435702 0.209132 BFGS: 4 16:21:38 -8.437388 0.195204 BFGS: 5 16:21:38 -8.458302 0.327724 BFGS: 6 16:21:38 -8.477131 0.573322 BFGS: 7 16:21:38 -8.496062 0.748740 BFGS: 8 16:21:39 -8.515401 0.885003 BFGS: 9 16:21:39 -8.535137 0.996817 BFGS: 10 16:21:39 -8.555202 1.091964 BFGS: 11 16:21:40 -8.575535 1.174953 BFGS: 12 16:21:40 -8.596077 1.248582 BFGS: 13 16:21:40 -8.616783 1.314678 BFGS: 14 16:21:40 -8.637614 1.374468 BFGS: 15 16:21:41 -8.658534 1.428793 BFGS: 16 16:21:41 -8.679517 1.478223 BFGS: 17 16:21:41 -8.700538 1.523136 BFGS: 18 16:21:41 -8.721575 1.563765 BFGS: 19 16:21:42 -8.742609 1.600230 BFGS: 20 16:21:42 -8.763626 1.632562 BFGS: 21 16:21:42 -8.784611 1.660720 BFGS: 22 16:21:42 -8.805551 1.684601 BFGS: 23 16:21:43 -8.826434 1.704051 BFGS: 24 16:21:43 -8.847250 1.718875 BFGS: 25 16:21:44 -8.867986 1.728841 BFGS: 26 16:21:44 -8.888631 1.733685 BFGS: 27 16:21:45 -8.909172 1.733122 BFGS: 28 16:21:45 -8.929594 1.726842 BFGS: 29 16:21:45 -8.949877 1.714522 BFGS: 30 16:21:45 -8.970001 1.695823 BFGS: 31 16:21:46 -8.989937 1.670399 BFGS: 32 16:21:46 -9.009652 1.637897 BFGS: 33 16:21:46 -9.029105 1.597961 BFGS: 34 16:21:46 -9.048246 1.550242 BFGS: 35 16:21:46 -9.067012 1.494404 BFGS: 36 16:21:46 -9.085329 1.430139 BFGS: 37 16:21:46 -9.103111 1.357178 BFGS: 38 16:21:46 -9.120254 1.275317 BFGS: 39 16:21:46 -9.136641 1.184426 BFGS: 40 16:21:46 -9.152140 1.084467 BFGS: 41 16:21:46 -9.166610 0.975500 BFGS: 42 16:21:46 -9.179899 0.857677 BFGS: 43 16:21:47 -9.191857 0.731220 BFGS: 44 16:21:47 -9.202270 0.597430 BFGS: 45 16:21:47 -9.211052 0.457059 BFGS: 46 16:21:47 -9.218600 0.313469 BFGS: 47 16:21:48 -9.225381 0.232105 BFGS: 48 16:21:48 -9.231756 0.163143 BFGS: 49 16:21:48 -9.238106 0.162755 BFGS: 50 16:21:48 -9.223646 0.567690 BFGS: 51 16:21:49 -9.239503 0.369792 BFGS: 52 16:21:49 -9.241790 0.177543 BFGS: 53 16:21:49 -9.245520 0.201648 BFGS: 54 16:21:49 -9.280246 0.414795 BFGS: 55 16:21:50 -9.332785 0.622192 BFGS: 56 16:21:50 -9.444217 1.573320 BFGS: 57 16:21:50 -9.364661 1.498967 BFGS: 58 16:21:50 -9.624283 0.980279 BFGS: 59 16:21:50 -9.921883 0.843248 BFGS: 60 16:21:51 -10.267943 0.947377 BFGS: 61 16:21:51 -10.618174 3.591581 BFGS: 62 16:21:51 -11.014866 4.390622 BFGS: 63 16:21:51 -11.597558 4.822505 BFGS: 64 16:21:51 -12.292764 3.236976 BFGS: 65 16:21:52 -12.712776 3.196219 BFGS: 66 16:21:52 -13.881008 3.778600 BFGS: 67 16:21:52 -15.556950 4.561187 BFGS: 68 16:21:52 -17.703030 5.388901 BFGS: 69 16:21:53 -20.645016 7.380496 BFGS: 70 16:21:53 -21.879310 4.297273 BFGS: 71 16:21:53 -22.542507 2.718687 BFGS: 72 16:21:54 -22.928105 2.172934 BFGS: 73 16:21:54 -24.063616 4.225350 BFGS: 74 16:21:54 -25.563619 3.504483 BFGS: 75 16:21:55 -26.356186 4.690526 BFGS: 76 16:21:55 -27.140178 4.772631 BFGS: 77 16:21:55 -27.890668 4.802050 BFGS: 78 16:21:56 -28.622562 4.572610 BFGS: 79 16:21:56 -29.315837 4.042304 BFGS: 80 16:21:56 -29.782777 4.038935 BFGS: 81 16:21:57 -30.177570 2.527966 BFGS: 82 16:21:57 -30.363069 5.314431 BFGS: 83 16:21:57 -30.557960 0.743640 BFGS: 84 16:21:57 -30.588985 1.384807 BFGS: 85 16:21:58 -30.595440 0.123183 BFGS: 86 16:21:58 -30.597029 0.284176 BFGS: 87 16:21:58 -30.602446 1.052340 BFGS: 88 16:21:58 -30.606286 0.858678 BFGS: 89 16:21:59 -30.616755 0.107594 BFGS: 90 16:21:59 -30.619860 0.825489 BFGS: 91 16:21:59 -30.626362 0.281205 BFGS: 92 16:21:59 -30.632805 0.178531 BFGS: 93 16:22:00 -30.646339 1.337809 BFGS: 94 16:22:00 -30.660472 5.264114 BFGS: 95 16:22:00 -30.714909 5.450458 BFGS: 96 16:22:00 -30.882151 4.712821 BFGS: 97 16:22:00 -31.096323 4.234598 BFGS: 98 16:22:01 -31.354129 1.878016 BFGS: 99 16:22:01 -31.596444 3.935403 BFGS: 100 16:22:01 -31.861362 3.943042 BFGS: 101 16:22:02 -32.138429 3.974756 BFGS: 102 16:22:02 -32.384649 3.202007 BFGS: 103 16:22:02 -32.606175 3.909710 BFGS: 104 16:22:02 -32.828612 3.676262 BFGS: 105 16:22:02 -33.027768 3.558285 BFGS: 106 16:22:02 -33.223258 4.117700 BFGS: 107 16:22:02 -33.413245 4.149766 BFGS: 108 16:22:03 -33.573680 4.080671 BFGS: 109 16:22:03 -33.737588 4.071394 BFGS: 110 16:22:03 -33.915686 3.516389 BFGS: 111 16:22:03 -34.044360 3.441206 BFGS: 112 16:22:04 -34.219735 2.974598 BFGS: 113 16:22:04 -34.353955 2.828834 BFGS: 114 16:22:04 -34.458656 1.594024 BFGS: 115 16:22:04 -34.635810 1.460249 BFGS: 116 16:22:05 -34.813580 1.302121 BFGS: 117 16:22:05 -34.992078 1.147202 BFGS: 118 16:22:05 -35.206153 1.573294 BFGS: 119 16:22:06 -35.391617 2.208928 BFGS: 120 16:22:06 -35.425394 1.202501 BFGS: 121 16:22:06 -35.460073 2.471735 BFGS: 122 16:22:06 -35.486547 3.647337 BFGS: 123 16:22:07 -35.516961 0.635720 BFGS: 124 16:22:07 -35.531010 0.727672 BFGS: 125 16:22:07 -35.551946 0.896726 BFGS: 126 16:22:07 -35.563734 0.978240 BFGS: 127 16:22:08 -35.578146 2.072244 BFGS: 128 16:22:08 -35.592587 1.228463 BFGS: 129 16:22:08 -35.589342 0.947646 BFGS: 130 16:22:08 -35.594114 0.373067 BFGS: 131 16:22:08 -35.594449 1.313596 BFGS: 132 16:22:08 -35.596729 0.237775 BFGS: 133 16:22:08 -35.597703 0.170042 BFGS: 134 16:22:08 -35.596738 1.148844 BFGS: 135 16:22:08 -35.600845 0.987180 BFGS: 136 16:22:08 -35.589334 2.237538 BFGS: 137 16:22:08 -35.601324 0.847194 BFGS: 138 16:22:08 -35.594876 1.010299 BFGS: 139 16:22:08 -35.607841 0.317821 BFGS: 140 16:22:08 -35.609954 0.217394 BFGS: 141 16:22:08 -35.617338 0.683219 BFGS: 142 16:22:08 -35.608682 2.767662 BFGS: 143 16:22:08 -35.619902 1.166157 BFGS: 144 16:22:08 -35.623791 0.872068 BFGS: 145 16:22:08 -35.620279 2.858507 BFGS: 146 16:22:09 -35.625505 0.642187 BFGS: 147 16:22:09 -35.627893 0.669402 BFGS: 148 16:22:09 -35.629068 0.594149 BFGS: 149 16:22:09 -35.628846 1.861385 BFGS: 150 16:22:09 -35.631639 0.687226 BFGS: 151 16:22:09 -35.632357 0.541072 BFGS: 152 16:22:09 -35.634564 0.381082 BFGS: 153 16:22:09 -35.633876 2.161381 BFGS: 154 16:22:09 -35.637804 2.813841 BFGS: 155 16:22:09 -35.627951 1.078863 BFGS: 156 16:22:09 -35.641286 0.665714 BFGS: 157 16:22:09 -35.646713 0.500885 BFGS: 158 16:22:09 -35.650235 0.238548 BFGS: 159 16:22:09 -35.652132 1.918278 BFGS: 160 16:22:09 -35.656264 3.809917 BFGS: 161 16:22:09 -35.660825 1.379238 BFGS: 162 16:22:09 -35.663653 1.757685 BFGS: 163 16:22:09 -35.664711 0.620005 BFGS: 164 16:22:09 -35.666443 0.300174 BFGS: 165 16:22:09 -35.664010 1.624653 BFGS: 166 16:22:09 -35.666474 1.423427 BFGS: 167 16:22:09 -35.664176 0.837601 BFGS: 168 16:22:09 -35.665812 0.698739 BFGS: 169 16:22:09 -35.665109 1.389668 BFGS: 170 16:22:09 -35.667028 0.539105 BFGS: 171 16:22:10 -35.667368 0.576612 BFGS: 172 16:22:10 -35.667532 0.405452 BFGS: 173 16:22:10 -35.667349 1.075773 BFGS: 174 16:22:10 -35.667725 0.987208 BFGS: 175 16:22:10 -35.664641 0.681186 BFGS: 176 16:22:10 -35.666848 0.404726 BFGS: 177 16:22:10 -35.664249 3.054844 BFGS: 178 16:22:10 -35.667846 0.552731 BFGS: 179 16:22:10 -35.668118 0.524361 BFGS: 180 16:22:10 -35.666909 1.123180 BFGS: 181 16:22:10 -35.668491 0.395936 BFGS: 182 16:22:10 -35.668646 0.544412 BFGS: 183 16:22:10 -35.668458 0.875919 BFGS: 184 16:22:10 -35.668964 0.419204 BFGS: 185 16:22:10 -35.669153 0.466887 BFGS: 186 16:22:10 -35.669802 0.491189 BFGS: 187 16:22:10 -35.670503 1.262135 BFGS: 188 16:22:10 -35.671122 0.639468 BFGS: 189 16:22:11 -35.671323 0.672849 BFGS: 190 16:22:11 -35.671837 0.709459 BFGS: 191 16:22:11 -35.672226 0.711138 BFGS: 192 16:22:11 -35.672126 0.545721 BFGS: 193 16:22:11 -35.672645 0.497127 BFGS: 194 16:22:11 -35.672307 0.886021 BFGS: 195 16:22:11 -35.672763 0.808124 BFGS: 196 16:22:11 -35.672363 0.399043 BFGS: 197 16:22:11 -35.673068 0.357939 BFGS: 198 16:22:11 -35.673069 1.716527 BFGS: 199 16:22:11 -35.673603 0.699744 BFGS: 200 16:22:11 -35.672883 0.509169 BFGS: 201 16:22:11 -35.673569 0.464993 BFGS: 202 16:22:11 -35.674114 0.730851 BFGS: 203 16:22:11 -35.674279 0.389735 BFGS: 204 16:22:11 -35.674600 0.354361 BFGS: 205 16:22:11 -35.674957 0.791068 BFGS: 206 16:22:12 -35.675420 0.705130 BFGS: 207 16:22:12 -35.668762 1.921609 BFGS: 208 16:22:12 -35.674603 0.806386 BFGS: 209 16:22:12 -35.675885 0.597571 BFGS: 210 16:22:12 -35.676150 0.281966 BFGS: 211 16:22:12 -35.676313 0.225519 BFGS: 212 16:22:12 -35.675299 2.001821 BFGS: 213 16:22:12 -35.676512 0.414644 BFGS: 214 16:22:12 -35.676634 0.305582 BFGS: 215 16:22:12 -35.676569 1.559151 BFGS: 216 16:22:12 -35.676856 0.101368 BFGS: 217 16:22:12 -35.676878 0.215891 BFGS: 218 16:22:12 -35.676816 0.676421 BFGS: 219 16:22:12 -35.676912 0.218141 BFGS: 220 16:22:12 -35.676922 0.213856 BFGS: 221 16:22:13 -35.676993 0.697901 BFGS: 222 16:22:13 -35.677051 0.239935 BFGS: 223 16:22:13 -35.677102 0.233984 BFGS: 224 16:22:13 -35.677207 0.159106 BFGS: 225 16:22:13 -35.677244 0.134177 BFGS: 226 16:22:13 -35.677306 0.110337 BFGS: 227 16:22:13 -35.677339 0.135293 BFGS: 228 16:22:13 -35.677395 0.833400 BFGS: 229 16:22:13 -35.677425 0.978393 BFGS: 230 16:22:13 -35.677252 0.340892 BFGS: 231 16:22:13 -35.677485 0.197798 BFGS: 232 16:22:13 -35.677552 0.803951 BFGS: 233 16:22:13 -35.677651 0.785444 BFGS: 234 16:22:13 -35.677335 1.972170 BFGS: 235 16:22:13 -35.677349 0.401802 BFGS: 236 16:22:13 -35.677837 0.256271 BFGS: 237 16:22:13 -35.677888 0.743126 BFGS: 238 16:22:13 -35.677975 0.183704 BFGS: 239 16:22:13 -35.678055 0.175089 BFGS: 240 16:22:13 -35.678208 0.054090 BFGS: 241 16:22:13 -35.678254 0.102172 BFGS: 242 16:22:13 -35.678195 1.844247 BFGS: 243 16:22:14 -35.678762 0.277490 BFGS: 244 16:22:14 -35.678832 0.669094 BFGS: 245 16:22:14 -35.678925 0.453064 BFGS: 246 16:22:14 -35.679026 0.310041 BFGS: 247 16:22:14 -35.678982 0.648913 BFGS: 248 16:22:14 -35.679064 0.634739 BFGS: 249 16:22:14 -35.677133 0.966322 BFGS: 250 16:22:14 -35.678873 0.523228 BFGS: 251 16:22:14 -35.679138 0.247828 BFGS: 252 16:22:15 -35.678985 0.725039 BFGS: 253 16:22:15 -35.679174 0.691148 BFGS: 254 16:22:15 -35.677137 0.936652 BFGS: 255 16:22:16 -35.678855 0.512406 BFGS: 256 16:22:16 -35.679138 0.581871 BFGS: 257 16:22:16 -35.679097 0.699642 BFGS: 258 16:22:17 -35.678847 0.526474 BFGS: 259 16:22:17 -35.679099 0.408515 BFGS: 260 16:22:17 -35.678541 1.473537 BFGS: 261 16:22:18 -35.679174 0.324534 BFGS: 262 16:22:18 -35.679209 0.233954 BFGS: 263 16:22:18 -35.678951 1.459918 BFGS: 264 16:22:18 -35.679221 0.173785 BFGS: 265 16:22:19 -35.679225 0.569664 BFGS: 266 16:22:19 -35.679227 0.070472 BFGS: 267 16:22:19 -35.679228 0.121565 BFGS: 268 16:22:19 -35.679228 0.105920 BFGS: 269 16:22:19 -35.679230 0.011155 BFGS: 270 16:22:19 -35.679230 0.022616 BFGS: 271 16:22:19 -35.679230 0.591507 BFGS: 272 16:22:19 -35.679228 0.094364 BFGS: 273 16:22:20 -35.679232 0.079261 BFGS: 274 16:22:20 -35.679232 0.069153 BFGS: 275 16:22:20 -35.679235 0.606043 BFGS: 276 16:22:20 -35.679238 0.036538 BFGS: 277 16:22:21 -35.679245 0.087516 BFGS: 278 16:22:21 -35.679251 0.131970 BFGS: 279 16:22:21 -35.679254 0.150351 BFGS: 280 16:22:21 -35.679258 0.785552 BFGS: 281 16:22:22 -35.678799 1.636437 BFGS: 282 16:22:22 -35.679270 0.193023 BFGS: 283 16:22:22 -35.679279 0.181573 BFGS: 284 16:22:22 -35.679360 0.103076 BFGS: 285 16:22:23 -35.679397 0.207804 BFGS: 286 16:22:23 -35.679419 0.241589 BFGS: 287 16:22:23 -35.679426 0.227340 BFGS: 288 16:22:23 -35.679434 0.211128 BFGS: 289 16:22:24 -35.679444 0.200871 BFGS: 290 16:22:24 -35.679458 0.201271 BFGS: 291 16:22:24 -35.679477 0.212658 BFGS: 292 16:22:25 -35.679506 0.230202 BFGS: 293 16:22:25 -35.679554 0.241086 BFGS: 294 16:22:25 -35.679634 0.198022 BFGS: 295 16:22:25 -35.679738 0.226018 BFGS: 296 16:22:26 -35.679578 0.696217 BFGS: 297 16:22:26 -35.679797 0.681219 BFGS: 298 16:22:26 -35.678255 0.773909 BFGS: 299 16:22:27 -35.679529 0.454292 BFGS: 300 16:22:27 -35.679502 0.701671 BFGS: 301 16:22:27 -35.679771 0.320237 BFGS: 302 16:22:27 -35.679782 0.695947 BFGS: 303 16:22:27 -35.679796 0.280220 BFGS: 304 16:22:28 -35.679808 0.240864 BFGS: 305 16:22:28 -35.679703 0.708176 BFGS: 306 16:22:28 -35.679801 0.695124 BFGS: 307 16:22:28 -35.678193 0.746354 BFGS: 308 16:22:28 -35.679532 0.466954 BFGS: 309 16:22:29 -35.679416 0.730706 BFGS: 310 16:22:29 -35.679799 0.277451 BFGS: 311 16:22:29 -35.679743 0.700681 BFGS: 312 16:22:29 -35.679817 0.198988 BFGS: 313 16:22:29 -35.679808 0.695676 BFGS: 314 16:22:29 -35.679821 0.204079 BFGS: 315 16:22:29 -35.679822 0.695798 BFGS: 316 16:22:29 -35.679786 0.711179 BFGS: 317 16:22:29 -35.679827 0.205745 BFGS: 318 16:22:30 -35.679829 0.197091 BFGS: 319 16:22:30 -35.679843 0.702146 BFGS: 320 16:22:30 -35.679871 0.146581 BFGS: 321 16:22:30 -35.679906 0.184624 BFGS: 322 16:22:30 -35.679950 0.170802 BFGS: 323 16:22:30 -35.679966 0.099712 BFGS: 324 16:22:30 -35.679968 0.093709 BFGS: 325 16:22:30 -35.679971 0.109779 BFGS: 326 16:22:31 -35.679971 0.106342 BFGS: 327 16:22:31 -35.679971 0.103530 BFGS: 328 16:22:31 -35.679972 0.100963 BFGS: 329 16:22:31 -35.679973 0.096588 BFGS: 330 16:22:31 -35.679975 0.090507 BFGS: 331 16:22:32 -35.679981 0.080378 BFGS: 332 16:22:32 -35.679995 0.071457 BFGS: 333 16:22:32 -35.680030 0.063790 BFGS: 334 16:22:32 -35.680105 0.111744 BFGS: 335 16:22:32 -35.680188 0.195453 BFGS: 336 16:22:32 -35.680258 0.178673 BFGS: 337 16:22:32 -35.680283 0.264593 BFGS: 338 16:22:33 -35.680248 0.726825 BFGS: 339 16:22:33 -35.680285 0.249715 BFGS: 340 16:22:33 -35.680286 0.257859 BFGS: 341 16:22:33 -35.680291 0.251977 BFGS: 342 16:22:33 -35.680292 0.250284 BFGS: 343 16:22:34 -35.680292 0.242880 BFGS: 344 16:22:34 -35.680293 0.231567 BFGS: 345 16:22:34 -35.680293 0.219740 BFGS: 346 16:22:34 -35.680294 0.211028 BFGS: 347 16:22:34 -35.680294 0.206430 BFGS: 348 16:22:35 -35.680295 0.204106 BFGS: 349 16:22:35 -35.680296 0.201604 BFGS: 350 16:22:35 -35.680298 0.198557 BFGS: 351 16:22:35 -35.680304 0.193493 BFGS: 352 16:22:35 -35.680317 0.183386 BFGS: 353 16:22:36 -35.680349 0.161877 BFGS: 354 16:22:36 -35.680415 0.122485 BFGS: 355 16:22:36 -35.680512 0.132769 BFGS: 356 16:22:36 -35.680612 0.186378 BFGS: 357 16:22:36 -35.680740 0.141677 BFGS: 358 16:22:36 -35.680813 0.257474 BFGS: 359 16:22:36 -35.680905 0.113500 BFGS: 360 16:22:36 -35.680909 0.258103 BFGS: 361 16:22:36 -35.680930 0.167603 BFGS: 362 16:22:36 -35.680942 0.091609 BFGS: 363 16:22:36 -35.680958 0.113834 BFGS: 364 16:22:36 -35.680966 0.123971 BFGS: 365 16:22:36 -35.680969 0.139544 BFGS: 366 16:22:37 -35.680969 0.135752 BFGS: 367 16:22:37 -35.680970 0.132263 BFGS: 368 16:22:37 -35.680970 0.130355 BFGS: 369 16:22:37 -35.680970 0.125889 BFGS: 370 16:22:37 -35.680971 0.121526 BFGS: 371 16:22:37 -35.680973 0.114543 BFGS: 372 16:22:37 -35.680978 0.105081 BFGS: 373 16:22:37 -35.680992 0.093881 BFGS: 374 16:22:37 -35.681025 0.098488 BFGS: 375 16:22:38 -35.681091 0.123385 BFGS: 376 16:22:38 -35.681169 0.133542 BFGS: 377 16:22:38 -35.681230 0.183255 BFGS: 378 16:22:38 -35.681324 0.148816 BFGS: 379 16:22:38 -35.681402 0.189794 BFGS: 380 16:22:38 -35.681469 0.115604 BFGS: 381 16:22:39 -35.681401 0.229957 BFGS: 382 16:22:39 -35.681537 0.104498 BFGS: 383 16:22:39 -35.681556 0.092354 BFGS: 384 16:22:39 -35.681629 0.025462 BFGS: 385 16:22:39 -35.681672 0.081107 BFGS: 386 16:22:39 -35.681719 0.107554 BFGS: 387 16:22:39 -35.681773 0.087363 BFGS: 388 16:22:40 -35.681809 0.097181 BFGS: 389 16:22:40 -35.681758 1.018660 BFGS: 390 16:22:40 -35.681835 0.071864 BFGS: 391 16:22:40 -35.681853 0.022718 BFGS: 392 16:22:40 -35.681871 0.060225 BFGS: 393 16:22:40 -35.681893 0.040606 BFGS: 394 16:22:40 -35.681900 0.076517 BFGS: 395 16:22:40 -35.681905 0.036676 BFGS: 396 16:22:40 -35.681906 0.041011 BFGS: 397 16:22:40 -35.681907 0.044979 BFGS: 398 16:22:40 -35.681907 0.046160 BFGS: 399 16:22:40 -35.681909 0.046663 BFGS: 400 16:22:40 -35.681913 0.042295 BFGS: 401 16:22:40 -35.681918 0.030599 BFGS: 402 16:22:40 -35.681922 0.016520 BFGS: 403 16:22:40 -35.681924 0.007582 BFGS: 404 16:22:40 -35.681925 0.005999 BFGS: 405 16:22:40 -35.681925 0.003620 BFGS: 406 16:22:40 -35.681925 0.005855 BFGS: 407 16:22:41 -35.681925 0.003500 BFGS: 408 16:22:41 -35.681925 0.000572 BFGS: 409 16:22:41 -35.681925 0.000151 BFGS: 410 16:22:41 -35.681925 0.000046 BFGS: 411 16:22:41 -35.681925 0.000020 BFGS: 412 16:22:41 -35.681925 0.000001 BFGS: 413 16:22:41 -35.681925 0.000000 BFGS: 414 16:22:41 -35.681925 0.000000 BFGS: 415 16:22:41 -35.681925 0.000000 Minimization converged after 415 steps. Maximum force component: 1.3705786800660179e-09 eV/Angstrom Maximum stress component: 4.224165075842982e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[1.00733484e-01 6.87430624e-32 2.95719353e-01] [8.99266516e-01 0.00000000e+00 7.04280647e-01] [6.00733484e-01 5.00000000e-01 2.95719353e-01] [3.99266516e-01 5.00000000e-01 7.04280647e-01] [1.51200552e-01 0.00000000e+00 6.72964040e-01] [8.48799448e-01 0.00000000e+00 3.27035960e-01] [6.51200552e-01 5.00000000e-01 6.72964040e-01] [3.48799448e-01 5.00000000e-01 3.27035960e-01] [4.56235711e-01 8.58775866e-01 1.70476354e-01] [5.43764289e-01 8.58775866e-01 8.29523646e-01] [9.56235711e-01 3.58775866e-01 1.70476354e-01] [4.37642888e-02 3.58775866e-01 8.29523646e-01] [5.43764289e-01 1.41224134e-01 8.29523646e-01] [4.56235711e-01 1.41224134e-01 1.70476354e-01] [4.37642888e-02 6.41224134e-01 8.29523646e-01] [9.56235711e-01 6.41224134e-01 1.70476354e-01]] cellpar = Cell([[8.184383484638454, 3.5757148153680317e-17, -1.226405734563888], [2.3473105025774583e-18, 7.4187304315446, 3.798185026857419e-17], [0.17897916036621578, 2.146931116178512e-17, 5.551153786826625]]) forces = [[ 8.11075238e-10 -9.79995601e-28 -1.34125316e-09] [-8.11075238e-10 9.80087044e-28 1.34125316e-09] [ 8.11075238e-10 -9.79721272e-28 -1.34125316e-09] [-8.11075238e-10 9.80087044e-28 1.34125316e-09] [ 4.40143175e-10 2.81869606e-27 1.75465531e-10] [-4.40143175e-10 -2.81833029e-27 -1.75465531e-10] [ 4.40143175e-10 2.81851317e-27 1.75465531e-10] [-4.40143175e-10 -2.81851317e-27 -1.75465531e-10] [ 5.07514343e-10 1.34213712e-09 -1.37057868e-09] [-5.07514343e-10 1.34213712e-09 1.37057868e-09] [ 5.07514343e-10 1.34213712e-09 -1.37057868e-09] [-5.07514343e-10 1.34213712e-09 1.37057868e-09] [-5.07514343e-10 -1.34213712e-09 1.37057868e-09] [ 5.07514343e-10 -1.34213712e-09 -1.37057868e-09] [-5.07514343e-10 -1.34213712e-09 1.37057868e-09] [ 5.07514343e-10 -1.34213712e-09 -1.37057868e-09]] stress = [-1.22563704e-11 4.22416508e-11 1.33587441e-11 1.45720628e-30 -3.26004658e-12 1.46837389e-29] energy per atom = -2.2301203161531893 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0