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 10:37:50 -7.425530 3.779291 BFGS: 1 10:37:50 -6.838421 5.414719 BFGS: 2 10:37:50 -8.434248 0.187076 BFGS: 3 10:37:50 -8.435702 0.209132 BFGS: 4 10:37:50 -8.437388 0.195204 BFGS: 5 10:37:50 -8.458302 0.327724 BFGS: 6 10:37:51 -8.477131 0.573322 BFGS: 7 10:37:51 -8.496062 0.748740 BFGS: 8 10:37:51 -8.515401 0.885003 BFGS: 9 10:37:51 -8.535137 0.996817 BFGS: 10 10:37:51 -8.555202 1.091964 BFGS: 11 10:37:52 -8.575535 1.174953 BFGS: 12 10:37:52 -8.596077 1.248582 BFGS: 13 10:37:52 -8.616783 1.314678 BFGS: 14 10:37:52 -8.637614 1.374468 BFGS: 15 10:37:52 -8.658534 1.428793 BFGS: 16 10:37:52 -8.679517 1.478223 BFGS: 17 10:37:53 -8.700538 1.523136 BFGS: 18 10:37:53 -8.721575 1.563765 BFGS: 19 10:37:53 -8.742609 1.600230 BFGS: 20 10:37:53 -8.763626 1.632562 BFGS: 21 10:37:53 -8.784611 1.660720 BFGS: 22 10:37:53 -8.805551 1.684601 BFGS: 23 10:37:53 -8.826434 1.704051 BFGS: 24 10:37:54 -8.847250 1.718875 BFGS: 25 10:37:54 -8.867986 1.728841 BFGS: 26 10:37:54 -8.888631 1.733685 BFGS: 27 10:37:54 -8.909172 1.733122 BFGS: 28 10:37:54 -8.929594 1.726842 BFGS: 29 10:37:54 -8.949877 1.714522 BFGS: 30 10:37:54 -8.970001 1.695823 BFGS: 31 10:37:55 -8.989937 1.670399 BFGS: 32 10:37:55 -9.009652 1.637897 BFGS: 33 10:37:55 -9.029105 1.597961 BFGS: 34 10:37:55 -9.048246 1.550242 BFGS: 35 10:37:55 -9.067012 1.494404 BFGS: 36 10:37:55 -9.085329 1.430139 BFGS: 37 10:37:55 -9.103111 1.357178 BFGS: 38 10:37:55 -9.120254 1.275317 BFGS: 39 10:37:56 -9.136641 1.184426 BFGS: 40 10:37:56 -9.152140 1.084467 BFGS: 41 10:37:56 -9.166610 0.975500 BFGS: 42 10:37:56 -9.179899 0.857677 BFGS: 43 10:37:57 -9.191857 0.731220 BFGS: 44 10:37:57 -9.202270 0.597430 BFGS: 45 10:37:57 -9.211052 0.457059 BFGS: 46 10:37:57 -9.218600 0.313469 BFGS: 47 10:37:58 -9.225381 0.232105 BFGS: 48 10:37:58 -9.231756 0.163143 BFGS: 49 10:37:58 -9.238106 0.162755 BFGS: 50 10:37:58 -9.223646 0.567690 BFGS: 51 10:37:59 -9.239503 0.369792 BFGS: 52 10:37:59 -9.241790 0.177543 BFGS: 53 10:37:59 -9.245520 0.201648 BFGS: 54 10:38:00 -9.280246 0.414795 BFGS: 55 10:38:00 -9.332785 0.622192 BFGS: 56 10:38:00 -9.444217 1.573320 BFGS: 57 10:38:00 -9.364661 1.498967 BFGS: 58 10:38:01 -9.624283 0.980279 BFGS: 59 10:38:01 -9.921883 0.843248 BFGS: 60 10:38:01 -10.267943 0.947377 BFGS: 61 10:38:02 -10.618174 3.591581 BFGS: 62 10:38:02 -11.014866 4.390622 BFGS: 63 10:38:02 -11.597558 4.822505 BFGS: 64 10:38:02 -12.292764 3.236976 BFGS: 65 10:38:03 -12.712776 3.196219 BFGS: 66 10:38:03 -13.881008 3.778600 BFGS: 67 10:38:03 -15.556950 4.561188 BFGS: 68 10:38:03 -17.703030 5.388901 BFGS: 69 10:38:04 -20.645016 7.380496 BFGS: 70 10:38:04 -21.879310 4.297271 BFGS: 71 10:38:04 -22.542507 2.718688 BFGS: 72 10:38:04 -22.928105 2.172934 BFGS: 73 10:38:04 -24.063616 4.225351 BFGS: 74 10:38:05 -25.563619 3.504483 BFGS: 75 10:38:05 -26.356186 4.690526 BFGS: 76 10:38:05 -27.140178 4.772631 BFGS: 77 10:38:05 -27.890669 4.802050 BFGS: 78 10:38:05 -28.622563 4.572610 BFGS: 79 10:38:06 -29.315837 4.042304 BFGS: 80 10:38:06 -29.782777 4.038941 BFGS: 81 10:38:06 -30.177570 2.527966 BFGS: 82 10:38:06 -30.363069 5.314431 BFGS: 83 10:38:07 -30.557960 0.743642 BFGS: 84 10:38:07 -30.588985 1.384802 BFGS: 85 10:38:07 -30.595440 0.123184 BFGS: 86 10:38:07 -30.597029 0.284176 BFGS: 87 10:38:07 -30.602446 1.052344 BFGS: 88 10:38:08 -30.606286 0.858674 BFGS: 89 10:38:08 -30.616755 0.107593 BFGS: 90 10:38:08 -30.619860 0.825445 BFGS: 91 10:38:08 -30.626362 0.281224 BFGS: 92 10:38:09 -30.632805 0.178538 BFGS: 93 10:38:09 -30.646339 1.337895 BFGS: 94 10:38:09 -30.660471 5.264135 BFGS: 95 10:38:10 -30.714909 5.450480 BFGS: 96 10:38:10 -30.882152 4.712743 BFGS: 97 10:38:10 -31.096326 4.234469 BFGS: 98 10:38:10 -31.354127 1.878055 BFGS: 99 10:38:10 -31.596411 3.935591 BFGS: 100 10:38:11 -31.861316 3.943421 BFGS: 101 10:38:11 -32.138372 3.975211 BFGS: 102 10:38:11 -32.384592 3.202885 BFGS: 103 10:38:11 -32.606100 3.909506 BFGS: 104 10:38:12 -32.828533 3.675789 BFGS: 105 10:38:12 -33.027685 3.558172 BFGS: 106 10:38:12 -33.223154 4.117516 BFGS: 107 10:38:12 -33.413134 4.149633 BFGS: 108 10:38:13 -33.573580 4.080587 BFGS: 109 10:38:13 -33.737525 4.071389 BFGS: 110 10:38:13 -33.915664 3.515742 BFGS: 111 10:38:14 -34.044307 3.441206 BFGS: 112 10:38:14 -34.219678 2.974280 BFGS: 113 10:38:14 -34.353986 2.826709 BFGS: 114 10:38:15 -34.458707 1.594122 BFGS: 115 10:38:15 -34.635905 1.460151 BFGS: 116 10:38:15 -34.813639 1.301743 BFGS: 117 10:38:15 -34.992076 1.146434 BFGS: 118 10:38:16 -35.206218 1.572804 BFGS: 119 10:38:16 -35.391424 2.216056 BFGS: 120 10:38:16 -35.425294 1.202463 BFGS: 121 10:38:17 -35.459877 2.467080 BFGS: 122 10:38:17 -35.486756 3.645522 BFGS: 123 10:38:17 -35.516897 0.639454 BFGS: 124 10:38:18 -35.531000 0.725156 BFGS: 125 10:38:18 -35.551816 0.908615 BFGS: 126 10:38:18 -35.563660 0.972863 BFGS: 127 10:38:19 -35.578063 1.390978 BFGS: 128 10:38:19 -35.587191 1.329568 BFGS: 129 10:38:19 -35.590092 1.380208 BFGS: 130 10:38:19 -35.588807 1.865465 BFGS: 131 10:38:20 -35.594054 0.599560 BFGS: 132 10:38:20 -35.597057 0.219636 BFGS: 133 10:38:20 -35.597305 1.183231 BFGS: 134 10:38:21 -35.600473 0.964317 BFGS: 135 10:38:21 -35.602567 0.474870 BFGS: 136 10:38:21 -35.603439 1.446190 BFGS: 137 10:38:21 -35.598465 2.733150 BFGS: 138 10:38:22 -35.608011 1.257303 BFGS: 139 10:38:22 -35.610635 0.376513 BFGS: 140 10:38:22 -35.619325 0.659734 BFGS: 141 10:38:23 -35.620880 3.758147 BFGS: 142 10:38:23 -35.624484 1.527222 BFGS: 143 10:38:23 -35.626369 1.937119 BFGS: 144 10:38:23 -35.628580 0.674943 BFGS: 145 10:38:24 -35.630485 1.999323 BFGS: 146 10:38:24 -35.632887 0.848161 BFGS: 147 10:38:24 -35.634060 0.834812 BFGS: 148 10:38:25 -35.638553 0.807517 BFGS: 149 10:38:25 -35.637266 1.426650 BFGS: 150 10:38:25 -35.641307 1.429849 BFGS: 151 10:38:25 -35.607628 3.406287 BFGS: 152 10:38:26 -35.643265 1.460450 BFGS: 153 10:38:26 -35.645947 1.260714 BFGS: 154 10:38:26 -35.648210 1.088881 BFGS: 155 10:38:26 -35.649591 0.842157 BFGS: 156 10:38:27 -35.651544 1.370485 BFGS: 157 10:38:27 -35.657582 1.203837 BFGS: 158 10:38:27 -35.659123 2.029235 BFGS: 159 10:38:27 -35.661729 3.014238 BFGS: 160 10:38:28 -35.662017 1.257519 BFGS: 161 10:38:28 -35.664417 0.401109 BFGS: 162 10:38:28 -35.663840 1.052470 BFGS: 163 10:38:28 -35.665433 0.846774 BFGS: 164 10:38:29 -35.663051 1.268111 BFGS: 165 10:38:29 -35.666220 1.168226 BFGS: 166 10:38:29 -35.649181 1.967091 BFGS: 167 10:38:29 -35.665348 0.993217 BFGS: 168 10:38:29 -35.664635 1.266651 BFGS: 169 10:38:30 -35.667963 0.474965 BFGS: 170 10:38:30 -35.667536 1.209435 BFGS: 171 10:38:30 -35.668318 1.207698 BFGS: 172 10:38:30 -35.657673 1.468362 BFGS: 173 10:38:31 -35.665074 1.027090 BFGS: 174 10:38:31 -35.663620 1.282011 BFGS: 175 10:38:31 -35.668269 0.657543 BFGS: 176 10:38:31 -35.668625 0.550670 BFGS: 177 10:38:32 -35.668991 0.409075 BFGS: 178 10:38:32 -35.668723 1.296351 BFGS: 179 10:38:32 -35.669116 0.311560 BFGS: 180 10:38:32 -35.669160 0.614498 BFGS: 181 10:38:33 -35.669253 1.376749 BFGS: 182 10:38:33 -35.669476 0.191848 BFGS: 183 10:38:33 -35.669638 0.078088 BFGS: 184 10:38:33 -35.670324 0.664226 BFGS: 185 10:38:34 -35.670765 0.632360 BFGS: 186 10:38:34 -35.671243 0.601144 BFGS: 187 10:38:34 -35.672007 0.596935 BFGS: 188 10:38:34 -35.673188 0.630250 BFGS: 189 10:38:34 -35.674282 0.687813 BFGS: 190 10:38:35 -35.675214 1.633383 BFGS: 191 10:38:35 -35.675460 0.651566 BFGS: 192 10:38:35 -35.675650 0.665531 BFGS: 193 10:38:36 -35.675831 0.245270 BFGS: 194 10:38:36 -35.676061 0.795884 BFGS: 195 10:38:36 -35.676140 1.553199 BFGS: 196 10:38:36 -35.674535 1.273838 BFGS: 197 10:38:37 -35.676244 0.270436 BFGS: 198 10:38:37 -35.676424 0.773707 BFGS: 199 10:38:37 -35.675453 0.886141 BFGS: 200 10:38:37 -35.676301 0.781918 BFGS: 201 10:38:38 -35.675176 1.332438 BFGS: 202 10:38:38 -35.676216 0.318385 BFGS: 203 10:38:38 -35.675875 0.845852 BFGS: 204 10:38:38 -35.676532 0.205458 BFGS: 205 10:38:39 -35.676484 0.784133 BFGS: 206 10:38:39 -35.676589 0.135967 BFGS: 207 10:38:39 -35.676616 0.132215 BFGS: 208 10:38:39 -35.676584 1.549212 BFGS: 209 10:38:40 -35.676658 0.788620 BFGS: 210 10:38:40 -35.676658 0.281103 BFGS: 211 10:38:40 -35.676726 0.258845 BFGS: 212 10:38:40 -35.676585 0.876802 BFGS: 213 10:38:41 -35.676835 0.189764 BFGS: 214 10:38:41 -35.676863 0.101358 BFGS: 215 10:38:41 -35.676806 0.789065 BFGS: 216 10:38:41 -35.676887 0.776435 BFGS: 217 10:38:42 -35.675547 0.658446 BFGS: 218 10:38:42 -35.676360 0.515418 BFGS: 219 10:38:42 -35.675958 1.607164 BFGS: 220 10:38:42 -35.676704 0.420074 BFGS: 221 10:38:43 -35.676855 0.349708 BFGS: 222 10:38:43 -35.675838 1.611817 BFGS: 223 10:38:43 -35.676962 0.263355 BFGS: 224 10:38:43 -35.676991 0.745235 BFGS: 225 10:38:44 -35.676994 0.245684 BFGS: 226 10:38:44 -35.677014 0.239236 BFGS: 227 10:38:44 -35.676960 0.737430 BFGS: 228 10:38:45 -35.677150 0.714105 BFGS: 229 10:38:45 -35.676937 0.372847 BFGS: 230 10:38:45 -35.677160 0.346677 BFGS: 231 10:38:45 -35.676987 0.727813 BFGS: 232 10:38:46 -35.677355 0.282436 BFGS: 233 10:38:46 -35.677407 0.668232 BFGS: 234 10:38:46 -35.677477 0.268521 BFGS: 235 10:38:46 -35.677577 0.616811 BFGS: 236 10:38:46 -35.677603 0.305942 BFGS: 237 10:38:47 -35.677630 0.325850 BFGS: 238 10:38:47 -35.677673 0.348704 BFGS: 239 10:38:47 -35.677706 0.372886 BFGS: 240 10:38:47 -35.677774 0.433559 BFGS: 241 10:38:48 -35.677849 0.500240 BFGS: 242 10:38:48 -35.677935 0.561967 BFGS: 243 10:38:48 -35.678015 0.590090 BFGS: 244 10:38:48 -35.678073 0.586648 BFGS: 245 10:38:49 -35.678115 0.581794 BFGS: 246 10:38:49 -35.678160 0.577575 BFGS: 247 10:38:49 -35.678207 0.565871 BFGS: 248 10:38:49 -35.678254 0.544694 BFGS: 249 10:38:50 -35.678303 0.517097 BFGS: 250 10:38:50 -35.678353 0.488082 BFGS: 251 10:38:50 -35.678410 0.461102 BFGS: 252 10:38:50 -35.678483 0.427937 BFGS: 253 10:38:51 -35.678583 0.330910 BFGS: 254 10:38:51 -35.678637 0.595056 BFGS: 255 10:38:51 -35.676626 1.941842 BFGS: 256 10:38:51 -35.678694 0.482786 BFGS: 257 10:38:51 -35.678813 0.616636 BFGS: 258 10:38:52 -35.678901 0.441665 BFGS: 259 10:38:52 -35.678942 0.395142 BFGS: 260 10:38:52 -35.678935 0.602734 BFGS: 261 10:38:52 -35.679010 0.391181 BFGS: 262 10:38:53 -35.679055 0.302191 BFGS: 263 10:38:53 -35.679047 0.613938 BFGS: 264 10:38:53 -35.679080 0.243199 BFGS: 265 10:38:53 -35.679092 0.268834 BFGS: 266 10:38:53 -35.679116 0.241604 BFGS: 267 10:38:54 -35.679134 0.692986 BFGS: 268 10:38:54 -35.678818 0.549051 BFGS: 269 10:38:54 -35.679149 0.173088 BFGS: 270 10:38:54 -35.679156 0.717320 BFGS: 271 10:38:55 -35.679161 0.085082 BFGS: 272 10:38:55 -35.679163 0.627164 BFGS: 273 10:38:55 -35.679172 0.095966 BFGS: 274 10:38:55 -35.679182 0.087466 BFGS: 275 10:38:56 -35.679184 0.086872 BFGS: 276 10:38:56 -35.679185 0.080768 BFGS: 277 10:38:56 -35.679185 0.079167 BFGS: 278 10:38:56 -35.679187 0.034594 BFGS: 279 10:38:57 -35.679187 0.601472 BFGS: 280 10:38:57 -35.679180 0.056706 BFGS: 281 10:38:57 -35.679188 0.053130 BFGS: 282 10:38:57 -35.679188 0.045267 BFGS: 283 10:38:58 -35.679190 0.057185 BFGS: 284 10:38:58 -35.679189 1.442760 BFGS: 285 10:38:58 -35.679192 0.621497 BFGS: 286 10:38:58 -35.679197 0.617625 BFGS: 287 10:38:59 -35.679199 0.126356 BFGS: 288 10:38:59 -35.679204 0.110789 BFGS: 289 10:38:59 -35.679220 0.068433 BFGS: 290 10:38:59 -35.679238 0.049485 BFGS: 291 10:38:59 -35.679292 0.164897 BFGS: 292 10:39:00 -35.679378 0.258817 BFGS: 293 10:39:00 -35.679566 0.206245 BFGS: 294 10:39:00 -35.679776 0.249202 BFGS: 295 10:39:00 -35.679653 0.728646 BFGS: 296 10:39:00 -35.679860 0.256652 BFGS: 297 10:39:01 -35.679898 0.275667 BFGS: 298 10:39:01 -35.679906 0.192543 BFGS: 299 10:39:01 -35.679899 0.709648 BFGS: 300 10:39:01 -35.679909 0.186977 BFGS: 301 10:39:01 -35.679910 0.183479 BFGS: 302 10:39:02 -35.679912 0.175477 BFGS: 303 10:39:02 -35.679915 0.145865 BFGS: 304 10:39:02 -35.679916 0.145490 BFGS: 305 10:39:02 -35.679922 0.163041 BFGS: 306 10:39:02 -35.679931 0.740408 BFGS: 307 10:39:03 -35.679501 0.849390 BFGS: 308 10:39:03 -35.679914 0.230832 BFGS: 309 10:39:03 -35.679788 0.706174 BFGS: 310 10:39:03 -35.679973 0.146993 BFGS: 311 10:39:04 -35.679984 0.135957 BFGS: 312 10:39:04 -35.680025 0.019511 BFGS: 313 10:39:04 -35.680026 0.037497 BFGS: 314 10:39:04 -35.680027 0.050113 BFGS: 315 10:39:04 -35.680031 0.075610 BFGS: 316 10:39:05 -35.680037 0.112746 BFGS: 317 10:39:05 -35.680048 0.159833 BFGS: 318 10:39:05 -35.680064 0.203088 BFGS: 319 10:39:05 -35.680080 0.223437 BFGS: 320 10:39:05 -35.680092 0.209653 BFGS: 321 10:39:06 -35.680096 0.192175 BFGS: 322 10:39:06 -35.680098 0.194373 BFGS: 323 10:39:06 -35.680099 0.188590 BFGS: 324 10:39:06 -35.680099 0.195929 BFGS: 325 10:39:06 -35.680100 0.195833 BFGS: 326 10:39:07 -35.680100 0.198246 BFGS: 327 10:39:07 -35.680102 0.200685 BFGS: 328 10:39:07 -35.680106 0.202847 BFGS: 329 10:39:07 -35.680117 0.201735 BFGS: 330 10:39:07 -35.680141 0.190743 BFGS: 331 10:39:08 -35.680189 0.149534 BFGS: 332 10:39:08 -35.680250 0.030044 BFGS: 333 10:39:08 -35.680235 0.277031 BFGS: 334 10:39:08 -35.680320 0.051409 BFGS: 335 10:39:08 -35.680316 0.930582 BFGS: 336 10:39:09 -35.680321 0.121595 BFGS: 337 10:39:09 -35.680340 0.027642 BFGS: 338 10:39:09 -35.680348 0.051752 BFGS: 339 10:39:09 -35.680352 0.054764 BFGS: 340 10:39:10 -35.680357 0.054578 BFGS: 341 10:39:10 -35.680360 0.037625 BFGS: 342 10:39:10 -35.680362 0.029331 BFGS: 343 10:39:10 -35.680366 0.043361 BFGS: 344 10:39:10 -35.680373 0.026051 BFGS: 345 10:39:11 -35.680384 0.072166 BFGS: 346 10:39:11 -35.680383 0.053372 BFGS: 347 10:39:11 -35.680389 0.050173 BFGS: 348 10:39:11 -35.680391 0.043910 BFGS: 349 10:39:11 -35.680391 0.040529 BFGS: 350 10:39:12 -35.680395 0.048756 BFGS: 351 10:39:12 -35.680397 0.044197 BFGS: 352 10:39:12 -35.680401 0.044925 BFGS: 353 10:39:12 -35.680405 0.026466 BFGS: 354 10:39:12 -35.680412 0.044086 BFGS: 355 10:39:13 -35.680429 0.033935 BFGS: 356 10:39:13 -35.680436 0.099039 BFGS: 357 10:39:13 -35.680453 0.040934 BFGS: 358 10:39:13 -35.680497 0.020017 BFGS: 359 10:39:14 -35.680534 0.050194 BFGS: 360 10:39:14 -35.680568 0.116783 BFGS: 361 10:39:14 -35.680621 0.148167 BFGS: 362 10:39:14 -35.680709 0.105952 BFGS: 363 10:39:14 -35.680776 0.157390 BFGS: 364 10:39:14 -35.680887 0.123568 BFGS: 365 10:39:15 -35.680976 0.156059 BFGS: 366 10:39:15 -35.681107 0.115606 BFGS: 367 10:39:15 -35.681225 0.128234 BFGS: 368 10:39:15 -35.681402 0.038348 BFGS: 369 10:39:15 -35.681480 0.119827 BFGS: 370 10:39:16 -35.681597 0.137059 BFGS: 371 10:39:16 -35.681680 0.098044 BFGS: 372 10:39:16 -35.681691 0.114565 BFGS: 373 10:39:16 -35.681688 0.058256 BFGS: 374 10:39:16 -35.681710 0.058217 BFGS: 375 10:39:16 -35.681716 0.064289 BFGS: 376 10:39:16 -35.681730 0.058918 BFGS: 377 10:39:17 -35.681751 0.067724 BFGS: 378 10:39:17 -35.681763 0.038814 BFGS: 379 10:39:17 -35.681765 0.038527 BFGS: 380 10:39:17 -35.681765 0.028148 BFGS: 381 10:39:17 -35.681766 0.026748 BFGS: 382 10:39:17 -35.681766 0.023179 BFGS: 383 10:39:18 -35.681766 0.022611 BFGS: 384 10:39:18 -35.681766 0.021673 BFGS: 385 10:39:18 -35.681766 0.021099 BFGS: 386 10:39:18 -35.681766 0.020105 BFGS: 387 10:39:18 -35.681766 0.018926 BFGS: 388 10:39:18 -35.681767 0.017373 BFGS: 389 10:39:18 -35.681769 0.015915 BFGS: 390 10:39:19 -35.681773 0.021291 BFGS: 391 10:39:19 -35.681783 0.028910 BFGS: 392 10:39:19 -35.681800 0.051494 BFGS: 393 10:39:19 -35.681822 0.064774 BFGS: 394 10:39:19 -35.681851 0.076137 BFGS: 395 10:39:19 -35.681881 0.161719 BFGS: 396 10:39:20 -35.681902 0.087129 BFGS: 397 10:39:20 -35.681898 0.155687 BFGS: 398 10:39:20 -35.681919 0.026807 BFGS: 399 10:39:20 -35.681921 0.025127 BFGS: 400 10:39:20 -35.681922 0.012219 BFGS: 401 10:39:20 -35.681922 0.009973 BFGS: 402 10:39:20 -35.681924 0.007002 BFGS: 403 10:39:21 -35.681924 0.005183 BFGS: 404 10:39:21 -35.681925 0.007158 BFGS: 405 10:39:21 -35.681925 0.001855 BFGS: 406 10:39:21 -35.681925 0.001164 BFGS: 407 10:39:21 -35.681925 0.000675 BFGS: 408 10:39:21 -35.681925 0.000214 BFGS: 409 10:39:21 -35.681925 0.000026 BFGS: 410 10:39:22 -35.681925 0.000009 BFGS: 411 10:39:22 -35.681925 0.000004 BFGS: 412 10:39:22 -35.681925 0.000000 BFGS: 413 10:39:22 -35.681925 0.000000 BFGS: 414 10:39:22 -35.681925 0.000000 BFGS: 415 10:39:22 -35.681925 0.000000 BFGS: 416 10:39:23 -35.681925 0.000000 Minimization converged after 416 steps. Maximum force component: 4.817452333393364e-09 eV/Angstrom Maximum stress component: 1.6679766647388791e-10 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 0.00000000e+00 2.95719353e-01] [8.99266516e-01 3.48492020e-31 7.04280647e-01] [6.00733484e-01 5.00000000e-01 2.95719353e-01] [3.99266516e-01 5.00000000e-01 7.04280647e-01] [1.51200552e-01 2.49219562e-33 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] [4.37642889e-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] [4.37642889e-02 6.41224134e-01 8.29523646e-01] [9.56235711e-01 6.41224134e-01 1.70476354e-01]] cellpar = Cell([[8.157070333652149, -2.6285676161973625e-17, -1.396569946664905], [8.474330116949385e-18, 7.418730431634428, 4.6636229888663444e-17], [0.2945365912140899, 2.9084777402570784e-17, 5.546223047942154]]) forces = [[ 2.25297365e-09 -3.10426766e-26 -4.81745233e-09] [-2.25297365e-09 3.10426766e-26 4.81745233e-09] [ 2.25297365e-09 -3.10428595e-26 -4.81745233e-09] [-2.25297365e-09 3.10428595e-26 4.81745233e-09] [ 3.67539596e-09 2.91986916e-27 2.12181965e-09] [-3.67539596e-09 -2.91986916e-27 -2.12181965e-09] [ 3.67539596e-09 2.91968627e-27 2.12181965e-09] [-3.67539596e-09 -2.91968627e-27 -2.12181965e-09] [-6.80588818e-10 -3.05970234e-09 2.87809298e-09] [ 6.80588818e-10 -3.05970234e-09 -2.87809298e-09] [-6.80588818e-10 -3.05970234e-09 2.87809298e-09] [ 6.80588818e-10 -3.05970234e-09 -2.87809298e-09] [ 6.80588818e-10 3.05970234e-09 -2.87809298e-09] [-6.80588818e-10 3.05970234e-09 2.87809298e-09] [ 6.80588818e-10 3.05970234e-09 -2.87809298e-09] [-6.80588818e-10 3.05970234e-09 2.87809298e-09]] stress = [-7.83315940e-11 -8.86801055e-11 -1.66797666e-10 -6.59473814e-29 3.31689710e-11 1.21371161e-29] energy per atom = -2.2301203161531813 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0