element(s): ['P'] AFLOW prototype label: A_aP24_2_12i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9784', '0.50260469', '0.98808689', '100.3294', '94.2173', '99.1223', '0.68591653', '0.074375761', '0.0041414802', '0.53323651', '0.59537798', '0.1864442', '0.18920112', '0.14773771', '0.046367938', '0.55510985', '0.76116147', '0.36996414', '0.034301503', '0.70080758', '0.31830022', '0.8668515', '0.224929', '0.012719331', '0.66509207', '0.51558754', '0.30547324', '0.48438101', '0.3923374', '0.31829976', '0.13322102', '0.050198923', '0.37212241', '0.80931069', '0.0082587499', '0.13636209', '0.14181624', '0.79726284', '0.48458477', '0.220967', '0.75847616', '0.32153273'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0.68591653 0.07437576 0.00414148] [0.53323651 0.59537798 0.1864442 ] [0.18920112 0.14773771 0.04636794] [0.55510985 0.76116147 0.36996414] [0.0343015 0.70080758 0.31830022] [0.8668515 0.224929 0.01271933] [0.66509207 0.51558754 0.30547324] [0.48438101 0.3923374 0.31829976] [0.13322102 0.05019892 0.37212241] [0.80931069 0.00825875 0.13636209] [0.14181624 0.79726284 0.48458477] [0.220967 0.75847616 0.32153273]] spacegroup = 2 cell = [[11.9784, 0, 0], [-0.95448845446516, 5.9442550374536, 0], [-0.87038938740072, -2.2891710697211, 11.579547168083]] ========================================= Step Time Energy fmax BFGS: 0 15:59:19 -11.079264 3.733869 BFGS: 1 15:59:20 -10.205754 5.417406 BFGS: 2 15:59:20 -12.601654 0.180850 BFGS: 3 15:59:20 -12.603203 0.213159 BFGS: 4 15:59:20 -12.604725 0.200228 BFGS: 5 15:59:20 -12.614083 0.422943 BFGS: 6 15:59:20 -12.633572 0.763056 BFGS: 7 15:59:21 -12.654407 0.958229 BFGS: 8 15:59:21 -12.676194 1.109724 BFGS: 9 15:59:21 -12.698553 1.233749 BFGS: 10 15:59:21 -12.721231 1.361763 BFGS: 11 15:59:21 -12.744202 1.478416 BFGS: 12 15:59:21 -12.767424 1.596788 BFGS: 13 15:59:21 -12.790840 1.714600 BFGS: 14 15:59:21 -12.814400 1.834380 BFGS: 15 15:59:22 -12.838069 1.956329 BFGS: 16 15:59:22 -12.861814 2.080971 BFGS: 17 15:59:22 -12.885606 2.208411 BFGS: 18 15:59:22 -12.909415 2.338724 BFGS: 19 15:59:23 -12.933212 2.471887 BFGS: 20 15:59:23 -12.956965 2.607864 BFGS: 21 15:59:23 -12.980645 2.746624 BFGS: 22 15:59:24 -13.004222 2.888179 BFGS: 23 15:59:24 -13.027665 3.032598 BFGS: 24 15:59:25 -13.050947 3.180006 BFGS: 25 15:59:26 -13.074045 3.330523 BFGS: 26 15:59:26 -13.096942 3.484135 BFGS: 27 15:59:26 -13.119632 3.640497 BFGS: 28 15:59:27 -13.142121 3.798709 BFGS: 29 15:59:27 -13.164431 3.957179 BFGS: 30 15:59:27 -13.186602 4.113686 BFGS: 31 15:59:27 -13.208687 4.265630 BFGS: 32 15:59:28 -13.230755 4.410378 BFGS: 33 15:59:28 -13.252879 4.545558 BFGS: 34 15:59:28 -13.275134 4.669246 BFGS: 35 15:59:28 -13.297593 4.780030 BFGS: 36 15:59:28 -13.320320 4.877019 BFGS: 37 15:59:28 -13.343374 4.959805 BFGS: 38 15:59:28 -13.366801 5.028431 BFGS: 39 15:59:29 -13.390639 5.083349 BFGS: 40 15:59:29 -13.414920 5.125373 BFGS: 41 15:59:29 -13.439673 5.155608 BFGS: 42 15:59:29 -13.464922 5.175352 BFGS: 43 15:59:29 -13.490696 5.185959 BFGS: 44 15:59:29 -13.517030 5.188698 BFGS: 45 15:59:29 -13.543964 5.184573 BFGS: 46 15:59:30 -13.571549 5.174161 BFGS: 47 15:59:30 -13.599838 5.157425 BFGS: 48 15:59:30 -13.628888 5.133550 BFGS: 49 15:59:30 -13.658747 5.100843 BFGS: 50 15:59:30 -13.689444 5.056852 BFGS: 51 15:59:30 -13.720975 4.998912 BFGS: 52 15:59:31 -13.753290 4.925188 BFGS: 53 15:59:31 -13.786294 4.835723 BFGS: 54 15:59:31 -13.819866 4.732594 BFGS: 55 15:59:31 -13.853878 4.618929 BFGS: 56 15:59:31 -13.888221 4.497756 BFGS: 57 15:59:31 -13.922815 4.371486 BFGS: 58 15:59:32 -13.957612 4.241897 BFGS: 59 15:59:32 -13.992591 4.110256 BFGS: 60 15:59:32 -14.027755 3.977433 BFGS: 61 15:59:32 -14.063122 3.843989 BFGS: 62 15:59:32 -14.098766 3.710249 BFGS: 63 15:59:32 -14.134090 3.586752 BFGS: 64 15:59:33 -14.169961 3.465897 BFGS: 65 15:59:33 -14.206288 3.350664 BFGS: 66 15:59:33 -14.242703 3.241281 BFGS: 67 15:59:33 -14.279823 3.133741 BFGS: 68 15:59:33 -14.317356 3.033806 BFGS: 69 15:59:34 -14.354533 2.939597 BFGS: 70 15:59:34 -14.396387 2.735879 BFGS: 71 15:59:34 -14.438001 2.573353 BFGS: 72 15:59:34 -14.477226 2.122297 BFGS: 73 15:59:34 -14.512375 1.603046 BFGS: 74 15:59:34 -14.556230 1.318310 BFGS: 75 15:59:34 -14.593796 1.090047 BFGS: 76 15:59:34 -14.635195 0.764406 BFGS: 77 15:59:34 -14.683111 0.723484 BFGS: 78 15:59:34 -14.727077 0.842726 BFGS: 79 15:59:34 -14.767620 0.688079 BFGS: 80 15:59:34 -14.814181 1.268586 BFGS: 81 15:59:34 -14.959488 1.895487 BFGS: 82 15:59:35 -15.353375 2.003946 BFGS: 83 15:59:35 -15.936938 2.707560 BFGS: 84 15:59:35 -16.774530 3.986700 BFGS: 85 15:59:35 -17.800007 3.960445 BFGS: 86 15:59:36 -18.840718 3.282408 BFGS: 87 15:59:36 -19.690146 3.241423 BFGS: 88 15:59:37 -20.318610 3.789179 BFGS: 89 15:59:37 -20.842097 4.392202 BFGS: 90 15:59:37 -21.091163 3.297055 BFGS: 91 15:59:37 -21.531009 4.158759 BFGS: 92 15:59:37 -21.915390 6.978248 BFGS: 93 15:59:38 -22.564688 3.559125 BFGS: 94 15:59:38 -22.928864 4.196767 BFGS: 95 15:59:38 -24.328029 5.482018 BFGS: 96 15:59:39 -25.592923 4.511088 BFGS: 97 15:59:39 -26.667184 3.764649 BFGS: 98 15:59:39 -27.639571 3.677267 BFGS: 99 15:59:39 -28.787260 9.104392 BFGS: 100 15:59:39 -29.960851 18.084586 BFGS: 101 15:59:39 -30.580116 7.575051 BFGS: 102 15:59:39 -31.151393 8.311786 BFGS: 103 15:59:39 -31.741211 9.075311 BFGS: 104 15:59:39 -32.126701 9.218375 BFGS: 105 15:59:40 -32.636948 7.044337 BFGS: 106 15:59:40 -33.247117 5.193730 BFGS: 107 15:59:40 -33.822241 3.669792 BFGS: 108 15:59:41 -34.736662 4.695627 BFGS: 109 15:59:42 -36.156308 18.153635 BFGS: 110 15:59:42 -36.999991 14.982155 BFGS: 111 15:59:42 -37.775502 4.567223 BFGS: 112 15:59:43 -38.365096 3.303276 BFGS: 113 15:59:43 -39.094619 3.802273 BFGS: 114 15:59:43 -39.903302 3.943153 BFGS: 115 15:59:44 -41.096149 10.626680 BFGS: 116 15:59:44 -42.072508 13.207856 BFGS: 117 15:59:44 -43.060710 12.020288 BFGS: 118 15:59:45 -43.883645 5.524047 BFGS: 119 15:59:45 -46.434155 18.421521 BFGS: 120 15:59:46 -46.988652 5.360363 BFGS: 121 15:59:46 -47.285507 5.318624 BFGS: 122 15:59:46 -47.962677 6.651748 BFGS: 123 15:59:47 -48.284140 6.517921 BFGS: 124 15:59:47 -48.540982 4.986609 BFGS: 125 15:59:47 -48.692862 4.928567 BFGS: 126 15:59:47 -49.078776 4.790383 BFGS: 127 15:59:48 -49.392755 4.798992 BFGS: 128 15:59:48 -49.664754 4.824232 BFGS: 129 15:59:48 -49.939890 4.839040 BFGS: 130 15:59:48 -50.205072 4.769058 BFGS: 131 15:59:48 -50.444034 4.719765 BFGS: 132 15:59:48 -50.673008 4.473728 BFGS: 133 15:59:48 -50.842360 4.496426 BFGS: 134 15:59:48 -51.019156 3.887767 BFGS: 135 15:59:48 -51.165974 3.687703 BFGS: 136 15:59:48 -51.326146 3.528514 BFGS: 137 15:59:49 -51.516904 2.892660 BFGS: 138 15:59:49 -51.775823 4.215423 BFGS: 139 15:59:49 -51.858102 7.173222 BFGS: 140 15:59:49 -52.047854 1.742184 BFGS: 141 15:59:49 -52.181488 1.648774 BFGS: 142 15:59:49 -52.322742 3.458057 BFGS: 143 15:59:49 -52.353212 9.514575 BFGS: 144 15:59:49 -52.462604 2.814240 BFGS: 145 15:59:49 -52.395400 7.974657 BFGS: 146 15:59:49 -52.563586 4.411868 BFGS: 147 15:59:49 -52.574153 4.533308 BFGS: 148 15:59:49 -52.637194 2.184739 BFGS: 149 15:59:50 -52.680093 2.749559 BFGS: 150 15:59:50 -52.742977 2.770234 BFGS: 151 15:59:50 -52.825838 1.992775 BFGS: 152 15:59:50 -52.877943 1.694713 BFGS: 153 15:59:50 -52.908853 2.593177 BFGS: 154 15:59:50 -52.904128 2.225452 BFGS: 155 15:59:51 -52.945660 1.058213 BFGS: 156 15:59:51 -52.951578 1.249907 BFGS: 157 15:59:51 -52.963691 1.482735 BFGS: 158 15:59:51 -52.981754 1.433392 BFGS: 159 15:59:51 -53.008061 2.138521 BFGS: 160 15:59:51 -53.037070 2.690365 BFGS: 161 15:59:51 -53.089267 1.716808 BFGS: 162 15:59:52 -53.113351 2.287136 BFGS: 163 15:59:52 -53.137587 1.112935 BFGS: 164 15:59:52 -53.144548 2.969885 BFGS: 165 15:59:52 -53.168151 0.985534 BFGS: 166 15:59:52 -53.187920 0.918859 BFGS: 167 15:59:52 -53.185277 3.012963 BFGS: 168 15:59:52 -53.201651 1.063992 BFGS: 169 15:59:53 -53.200408 1.489762 BFGS: 170 15:59:53 -53.213815 1.060961 BFGS: 171 15:59:53 -53.223133 1.148010 BFGS: 172 15:59:53 -53.232760 0.951061 BFGS: 173 15:59:53 -53.238720 1.953976 BFGS: 174 15:59:53 -53.246369 2.304943 BFGS: 175 15:59:53 -53.263927 1.122427 BFGS: 176 15:59:54 -53.281241 2.231160 BFGS: 177 15:59:54 -53.284036 1.830691 BFGS: 178 15:59:54 -53.302500 0.456522 BFGS: 179 15:59:54 -53.301916 1.524247 BFGS: 180 15:59:54 -53.308707 1.094479 BFGS: 181 15:59:55 -53.309919 0.933165 BFGS: 182 15:59:55 -53.313995 0.418383 BFGS: 183 15:59:55 -53.317373 1.233638 BFGS: 184 15:59:55 -53.323556 1.317287 BFGS: 185 15:59:56 -53.326420 3.025754 BFGS: 186 15:59:56 -53.338589 0.798699 BFGS: 187 15:59:56 -53.344357 1.430852 BFGS: 188 15:59:56 -53.359396 1.176389 BFGS: 189 15:59:56 -53.369963 1.168626 BFGS: 190 15:59:57 -53.379790 0.798578 BFGS: 191 15:59:57 -53.384807 1.519899 BFGS: 192 15:59:57 -53.386624 3.080301 BFGS: 193 15:59:57 -53.396790 1.523686 BFGS: 194 15:59:58 -53.404448 1.138821 BFGS: 195 15:59:58 -53.408665 2.577724 BFGS: 196 15:59:58 -53.412892 1.139414 BFGS: 197 15:59:58 -53.415874 1.778682 BFGS: 198 15:59:59 -53.425819 1.112162 BFGS: 199 15:59:59 -53.423368 2.309174 BFGS: 200 15:59:59 -53.434878 1.263095 BFGS: 201 15:59:59 -53.434635 0.818093 BFGS: 202 16:00:00 -53.439556 0.606418 BFGS: 203 16:00:00 -53.438523 1.336750 BFGS: 204 16:00:01 -53.442628 1.738827 BFGS: 205 16:00:01 -53.437799 1.434929 BFGS: 206 16:00:01 -53.447401 0.554224 BFGS: 207 16:00:02 -53.450369 0.928433 BFGS: 208 16:00:02 -53.449196 2.328994 BFGS: 209 16:00:03 -53.454318 0.687298 BFGS: 210 16:00:03 -53.455808 1.493000 BFGS: 211 16:00:03 -53.460000 1.236261 BFGS: 212 16:00:04 -53.460617 2.014131 BFGS: 213 16:00:04 -53.468122 1.863113 BFGS: 214 16:00:04 -53.468997 1.396606 BFGS: 215 16:00:05 -53.473110 1.092887 BFGS: 216 16:00:05 -53.479168 1.672791 BFGS: 217 16:00:05 -53.505898 4.225040 BFGS: 218 16:00:06 -53.829143 2.735344 BFGS: 219 16:00:06 -53.895294 3.696615 BFGS: 220 16:00:07 -53.945458 3.109138 BFGS: 221 16:00:07 -54.010840 3.558743 BFGS: 222 16:00:07 -54.042441 3.574227 BFGS: 223 16:00:08 -54.071474 2.314531 BFGS: 224 16:00:08 -54.089941 2.252796 BFGS: 225 16:00:09 -54.091130 2.009063 BFGS: 226 16:00:09 -54.105507 2.067799 BFGS: 227 16:00:09 -54.113402 2.078636 BFGS: 228 16:00:10 -54.133762 1.873063 BFGS: 229 16:00:10 -54.149922 1.597392 BFGS: 230 16:00:11 -54.158974 1.685467 BFGS: 231 16:00:11 -54.163214 1.367434 BFGS: 232 16:00:11 -54.171526 1.404468 BFGS: 233 16:00:11 -54.169865 3.786243 BFGS: 234 16:00:11 -54.192191 1.380884 BFGS: 235 16:00:11 -54.198353 1.339201 BFGS: 236 16:00:12 -54.184498 1.896968 BFGS: 237 16:00:12 -54.208409 1.324247 BFGS: 238 16:00:12 -54.214034 1.365538 BFGS: 239 16:00:12 -54.192358 1.781694 BFGS: 240 16:00:12 -54.220076 1.036458 BFGS: 241 16:00:13 -54.222089 1.433677 BFGS: 242 16:00:13 -54.225882 0.882702 BFGS: 243 16:00:13 -54.227344 0.652302 BFGS: 244 16:00:13 -54.232417 0.649257 BFGS: 245 16:00:14 -54.231483 0.867816 BFGS: 246 16:00:14 -54.237202 0.908356 BFGS: 247 16:00:14 -54.229827 1.719640 BFGS: 248 16:00:14 -54.239562 0.588520 BFGS: 249 16:00:14 -54.238422 1.580207 BFGS: 250 16:00:15 -54.243231 1.501819 BFGS: 251 16:00:15 -54.201640 3.115006 BFGS: 252 16:00:15 -54.243077 0.785067 BFGS: 253 16:00:15 -54.246570 1.507127 BFGS: 254 16:00:16 -54.247897 0.534604 BFGS: 255 16:00:16 -54.251119 0.516947 BFGS: 256 16:00:16 -54.255031 1.694582 BFGS: 257 16:00:16 -54.262433 1.517225 BFGS: 258 16:00:16 -54.267120 0.826604 BFGS: 259 16:00:17 -54.273759 0.753845 BFGS: 260 16:00:17 -54.282607 0.634703 BFGS: 261 16:00:17 -54.285595 0.784670 BFGS: 262 16:00:17 -54.289136 0.480063 BFGS: 263 16:00:17 -54.291523 0.762859 BFGS: 264 16:00:17 -54.293414 0.601400 BFGS: 265 16:00:18 -54.295650 0.566427 BFGS: 266 16:00:18 -54.298020 1.527782 BFGS: 267 16:00:18 -54.293330 1.263819 BFGS: 268 16:00:18 -54.303496 0.785092 BFGS: 269 16:00:19 -54.305507 0.988664 BFGS: 270 16:00:19 -54.309559 0.488060 BFGS: 271 16:00:19 -54.313401 0.848860 BFGS: 272 16:00:20 -54.317692 0.853166 BFGS: 273 16:00:20 -54.317026 1.981158 BFGS: 274 16:00:20 -54.322371 0.708887 BFGS: 275 16:00:20 -54.322361 1.266421 BFGS: 276 16:00:21 -54.325958 0.659583 BFGS: 277 16:00:21 -54.328341 0.771767 BFGS: 278 16:00:21 -54.331206 1.761858 BFGS: 279 16:00:21 -54.334355 0.910274 BFGS: 280 16:00:22 -54.338883 0.718499 BFGS: 281 16:00:22 -54.339168 0.685407 BFGS: 282 16:00:22 -54.341876 0.651803 BFGS: 283 16:00:22 -54.333683 2.250586 BFGS: 284 16:00:22 -54.344987 0.688631 BFGS: 285 16:00:22 -54.347157 0.678637 BFGS: 286 16:00:23 -54.345867 1.077960 BFGS: 287 16:00:23 -54.348541 0.815527 BFGS: 288 16:00:23 -54.350708 0.516592 BFGS: 289 16:00:23 -54.353885 0.762345 BFGS: 290 16:00:24 -54.361096 1.097714 BFGS: 291 16:00:24 -54.374881 1.161785 BFGS: 292 16:00:24 -54.434618 1.307661 BFGS: 293 16:00:24 -54.551121 1.893266 BFGS: 294 16:00:24 -54.633359 3.105830 BFGS: 295 16:00:25 -54.792289 3.038231 BFGS: 296 16:00:25 -54.922389 2.008277 BFGS: 297 16:00:25 -55.036512 1.858879 BFGS: 298 16:00:25 -55.138723 1.562118 BFGS: 299 16:00:25 -55.202891 1.152784 BFGS: 300 16:00:25 -55.245791 1.231064 BFGS: 301 16:00:25 -55.297992 1.585965 BFGS: 302 16:00:25 -55.358056 1.887988 BFGS: 303 16:00:26 -55.418774 2.159712 BFGS: 304 16:00:26 -55.483690 2.351363 BFGS: 305 16:00:26 -55.543833 2.898097 BFGS: 306 16:00:26 -55.614918 3.244446 BFGS: 307 16:00:26 -55.694793 3.254797 BFGS: 308 16:00:26 -55.804142 3.096694 BFGS: 309 16:00:26 -55.921569 2.948167 BFGS: 310 16:00:26 -56.084937 2.006315 BFGS: 311 16:00:26 -56.258688 2.053716 BFGS: 312 16:00:26 -56.515626 1.820386 BFGS: 313 16:00:27 -56.667583 1.941557 BFGS: 314 16:00:27 -56.756879 4.102555 BFGS: 315 16:00:27 -56.800563 2.690770 BFGS: 316 16:00:27 -56.858793 2.451212 BFGS: 317 16:00:27 -56.971992 1.807279 BFGS: 318 16:00:27 -57.052852 1.290737 BFGS: 319 16:00:28 -57.097425 0.836991 BFGS: 320 16:00:28 -57.129854 1.802767 BFGS: 321 16:00:28 -57.153632 1.580519 BFGS: 322 16:00:28 -57.175110 0.744968 BFGS: 323 16:00:28 -57.188903 0.891702 BFGS: 324 16:00:28 -57.196806 0.754920 BFGS: 325 16:00:28 -57.207414 0.576668 BFGS: 326 16:00:28 -57.219018 0.526609 BFGS: 327 16:00:29 -57.230244 0.645109 BFGS: 328 16:00:29 -57.239468 0.700856 BFGS: 329 16:00:29 -57.251180 0.914788 BFGS: 330 16:00:29 -57.261357 0.460558 BFGS: 331 16:00:29 -57.268228 0.543096 BFGS: 332 16:00:29 -57.273810 0.775131 BFGS: 333 16:00:29 -57.278232 0.417726 BFGS: 334 16:00:29 -57.281043 0.441524 BFGS: 335 16:00:29 -57.287084 0.535164 BFGS: 336 16:00:30 -57.289898 0.584192 BFGS: 337 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16:06:40 -64.983925 0.499632 BFGS: 8576 16:06:40 -64.985061 0.394970 BFGS: 8577 16:06:40 -64.982541 0.524580 BFGS: 8578 16:06:40 -64.985825 0.398746 BFGS: 8579 16:06:40 -64.986343 0.308341 BFGS: 8580 16:06:40 -64.978428 0.523258 BFGS: 8581 16:06:40 -64.985274 0.543426 BFGS: 8582 16:06:40 -64.983914 0.501938 BFGS: 8583 16:06:40 -64.985055 0.322242 BFGS: 8584 16:06:40 -64.982621 0.524671 BFGS: 8585 16:06:40 -64.985816 0.398984 BFGS: 8586 16:06:40 -64.986333 0.405509 BFGS: 8587 16:06:40 -64.978463 0.523243 BFGS: 8588 16:06:40 -64.985271 0.543457 BFGS: 8589 16:06:40 -64.983917 0.501799 BFGS: 8590 16:06:40 -64.985058 0.323454 BFGS: 8591 16:06:41 -64.982575 0.524685 BFGS: 8592 16:06:41 -64.985821 0.398820 BFGS: 8593 16:06:41 -64.986339 0.292708 BFGS: 8594 16:06:41 -64.978476 0.523122 BFGS: 8595 16:06:41 -64.985268 0.543363 BFGS: 8596 16:06:41 -64.983923 0.501912 BFGS: 8597 16:06:41 -64.985062 0.395370 BFGS: 8598 16:06:41 -64.982542 0.524594 BFGS: 8599 16:06:41 -64.985825 0.399016 BFGS: 8600 16:06:41 -64.986344 0.354373 BFGS: 8601 16:06:41 -64.978432 0.523191 BFGS: 8602 16:06:41 -64.985296 0.543702 BFGS: 8603 16:06:41 -64.983887 0.506161 BFGS: 8604 16:06:41 -64.985040 0.550215 BFGS: 8605 16:06:41 -64.982810 0.524779 BFGS: 8606 16:06:41 -64.985828 0.399406 BFGS: 8607 16:06:41 -64.986331 0.758264 BFGS: 8608 16:06:41 -64.978265 0.523644 BFGS: 8609 16:06:41 -64.985304 0.543708 BFGS: 8610 16:06:41 -64.983841 0.502159 BFGS: 8611 16:06:41 -64.985017 0.599887 BFGS: 8612 16:06:41 -64.982601 0.524500 BFGS: 8613 16:06:41 -64.985830 0.399378 BFGS: 8614 16:06:41 -64.986344 0.853480 BFGS: 8615 16:06:41 -64.978057 0.523691 BFGS: 8616 16:06:41 -64.985289 0.543291 BFGS: 8617 16:06:41 -64.983800 0.503663 BFGS: 8618 16:06:41 -64.984997 0.408209 BFGS: 8619 16:06:41 -64.982602 0.524068 BFGS: 8620 16:06:41 -64.985810 0.399337 BFGS: 8621 16:06:41 -64.986330 0.406174 BFGS: 8622 16:06:41 -64.978259 0.523502 BFGS: 8623 16:06:41 -64.985264 0.543104 BFGS: 8624 16:06:41 -64.983864 0.499833 BFGS: 8625 16:06:41 -64.985031 0.395353 BFGS: 8626 16:06:41 -64.982563 0.524454 BFGS: 8627 16:06:41 -64.985824 0.399015 BFGS: 8628 16:06:41 -64.986342 0.853379 BFGS: 8629 16:06:41 -64.977964 0.523941 BFGS: 8630 16:06:41 -64.985285 0.543247 BFGS: 8631 16:06:41 -64.983771 0.579891 BFGS: 8632 16:06:41 -64.985024 0.361967 BFGS: 8633 16:06:41 -64.982512 0.523354 BFGS: 8634 16:06:41 -64.985824 0.399041 BFGS: 8635 16:06:41 -64.986344 0.589970 BFGS: 8636 16:06:41 -64.977951 0.524578 BFGS: 8637 16:06:41 -64.985272 0.543234 BFGS: 8638 16:06:41 -64.983777 0.505497 BFGS: 8639 16:06:41 -64.984990 0.587597 BFGS: 8640 16:06:41 -64.982502 0.523886 BFGS: 8641 16:06:41 -64.985818 0.398758 BFGS: 8642 16:06:41 -64.986342 0.853274 BFGS: 8643 16:06:41 -64.978062 0.523487 BFGS: 8644 16:06:41 -64.985265 0.542862 BFGS: 8645 16:06:41 -64.983813 0.504511 BFGS: 8646 16:06:41 -64.985006 0.410259 BFGS: 8647 16:06:41 -64.982501 0.524045 BFGS: 8648 16:06:41 -64.985820 0.399070 BFGS: 8649 16:06:41 -64.986343 0.304219 BFGS: 8650 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16:06:46 -64.985814 0.398611 BFGS: 8901 16:06:46 -64.986346 0.589706 BFGS: 8902 16:06:46 -64.977884 0.525236 BFGS: 8903 16:06:46 -64.985277 0.543238 BFGS: 8904 16:06:46 -64.983774 0.506316 BFGS: 8905 16:06:46 -64.984981 0.614937 BFGS: 8906 16:06:46 -64.982507 0.524097 BFGS: 8907 16:06:46 -64.985814 0.398382 BFGS: 8908 16:06:46 -64.986345 0.853115 BFGS: 8909 16:06:46 -64.977912 0.524246 BFGS: 8910 16:06:46 -64.985294 0.543149 BFGS: 8911 16:06:46 -64.983746 0.557891 BFGS: 8912 16:06:46 -64.985010 0.324027 BFGS: 8913 16:06:46 -64.982296 0.522841 BFGS: 8914 16:06:46 -64.985810 0.398323 BFGS: 8915 16:06:46 -64.986354 0.325076 BFGS: 8916 16:06:46 -64.977830 0.525041 BFGS: 8917 16:06:46 -64.985282 0.543062 BFGS: 8918 16:06:46 -64.983733 0.549544 BFGS: 8919 16:06:46 -64.985003 0.371664 BFGS: 8920 16:06:46 -64.982493 0.523305 BFGS: 8921 16:06:46 -64.985814 0.398777 BFGS: 8922 16:06:46 -64.986346 0.405529 BFGS: 8923 16:06:46 -64.977965 0.524996 BFGS: 8924 16:06:46 -64.985262 0.543000 BFGS: 8925 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16:07:01 -64.986375 0.851859 BFGS: 9826 16:07:01 -64.977730 0.524578 BFGS: 9827 16:07:01 -64.985348 0.542762 BFGS: 9828 16:07:01 -64.983709 0.601318 BFGS: 9829 16:07:01 -64.984995 0.383936 BFGS: 9830 16:07:01 -64.982368 0.521663 BFGS: 9831 16:07:01 -64.985819 0.397471 BFGS: 9832 16:07:01 -64.986374 0.851727 BFGS: 9833 16:07:01 -64.977697 0.524443 BFGS: 9834 16:07:01 -64.985348 0.542644 BFGS: 9835 16:07:01 -64.983698 0.601430 BFGS: 9836 16:07:01 -64.984990 0.505157 BFGS: 9837 16:07:01 -64.982474 0.521672 BFGS: 9838 16:07:01 -64.985825 0.397588 BFGS: 9839 16:07:01 -64.986372 0.851651 BFGS: 9840 16:07:01 -64.977700 0.524548 BFGS: 9841 16:07:01 -64.985349 0.542715 BFGS: 9842 16:07:01 -64.983701 0.550744 BFGS: 9843 16:07:01 -64.984985 0.393022 BFGS: 9844 16:07:01 -64.982303 0.521988 BFGS: 9845 16:07:01 -64.985809 0.397285 BFGS: 9846 16:07:01 -64.986370 0.331150 BFGS: 9847 16:07:01 -64.977875 0.524518 BFGS: 9848 16:07:01 -64.985321 0.542522 BFGS: 9849 16:07:01 -64.983772 0.527541 BFGS: 9850 16:07:01 -64.984977 0.605303 BFGS: 9851 16:07:01 -64.982578 0.523079 BFGS: 9852 16:07:01 -64.985818 0.397371 BFGS: 9853 16:07:01 -64.986362 0.756034 BFGS: 9854 16:07:01 -64.977856 0.524092 BFGS: 9855 16:07:01 -64.985361 0.542934 BFGS: 9856 16:07:01 -64.983727 0.544578 BFGS: 9857 16:07:01 -64.984996 0.330503 BFGS: 9858 16:07:01 -64.982451 0.522117 BFGS: 9859 16:07:01 -64.985811 0.397534 BFGS: 9860 16:07:01 -64.986364 0.590019 BFGS: 9861 16:07:01 -64.977805 0.524791 BFGS: 9862 16:07:01 -64.985362 0.543145 BFGS: 9863 16:07:01 -64.983711 0.601271 BFGS: 9864 16:07:01 -64.984995 0.392902 BFGS: 9865 16:07:01 -64.982339 0.521926 BFGS: 9866 16:07:01 -64.985821 0.397429 BFGS: 9867 16:07:01 -64.986377 0.851852 BFGS: 9868 16:07:01 -64.977697 0.524694 BFGS: 9869 16:07:01 -64.985348 0.542718 BFGS: 9870 16:07:01 -64.983700 0.601330 BFGS: 9871 16:07:02 -64.984991 0.379271 BFGS: 9872 16:07:02 -64.982349 0.521614 BFGS: 9873 16:07:02 -64.985818 0.397380 BFGS: 9874 16:07:02 -64.986374 0.323220 BFGS: 9875 16:07:02 -64.977775 0.524869 BFGS: 9876 16:07:02 -64.985328 0.542556 BFGS: 9877 16:07:02 -64.983747 0.528208 BFGS: 9878 16:07:02 -64.984964 0.603384 BFGS: 9879 16:07:02 -64.982598 0.522983 BFGS: 9880 16:07:02 -64.985811 0.397427 BFGS: 9881 16:07:02 -64.986357 0.751169 BFGS: 9882 16:07:02 -64.978006 0.523655 BFGS: 9883 16:07:02 -64.985351 0.542804 BFGS: 9884 16:07:02 -64.983781 0.522917 BFGS: 9885 16:07:02 -64.984980 0.423383 BFGS: 9886 16:07:02 -64.982559 0.523257 BFGS: 9887 16:07:02 -64.985814 0.397332 BFGS: 9888 16:07:02 -64.986361 0.344804 BFGS: 9889 16:07:02 -64.978187 0.523214 BFGS: 9890 16:07:02 -64.985352 0.542895 BFGS: 9891 16:07:02 -64.983831 0.522008 BFGS: 9892 16:07:02 -64.985005 0.332787 BFGS: 9893 16:07:02 -64.982605 0.523211 BFGS: 9894 16:07:02 -64.985808 0.397322 BFGS: 9895 16:07:02 -64.986355 0.304803 BFGS: 9896 16:07:02 -64.978286 0.523047 BFGS: 9897 16:07:02 -64.985368 0.543154 BFGS: 9898 16:07:02 -64.983848 0.520205 BFGS: 9899 16:07:02 -64.985013 0.392960 BFGS: 9900 16:07:02 -64.982619 0.523416 BFGS: 9901 16:07:02 -64.985812 0.397296 BFGS: 9902 16:07:02 -64.986358 0.323181 BFGS: 9903 16:07:02 -64.978248 0.523494 BFGS: 9904 16:07:02 -64.985378 0.543415 BFGS: 9905 16:07:02 -64.983837 0.520829 BFGS: 9906 16:07:02 -64.985007 0.359675 BFGS: 9907 16:07:02 -64.982620 0.523663 BFGS: 9908 16:07:02 -64.985816 0.397270 BFGS: 9909 16:07:02 -64.986360 0.305697 BFGS: 9910 16:07:02 -64.978301 0.523039 BFGS: 9911 16:07:02 -64.985385 0.543432 BFGS: 9912 16:07:02 -64.983831 0.525134 BFGS: 9913 16:07:02 -64.985003 0.330145 BFGS: 9914 16:07:02 -64.982700 0.523363 BFGS: 9915 16:07:02 -64.985803 0.397348 BFGS: 9916 16:07:02 -64.986347 0.336120 BFGS: 9917 16:07:02 -64.978347 0.523463 BFGS: 9918 16:07:02 -64.985386 0.543647 BFGS: 9919 16:07:02 -64.983852 0.521416 BFGS: 9920 16:07:02 -64.985014 0.336198 BFGS: 9921 16:07:02 -64.982675 0.523992 BFGS: 9922 16:07:02 -64.985811 0.397219 BFGS: 9923 16:07:02 -64.986354 0.404233 BFGS: 9924 16:07:02 -64.978303 0.523651 BFGS: 9925 16:07:02 -64.985375 0.543575 BFGS: 9926 16:07:02 -64.983851 0.520378 BFGS: 9927 16:07:02 -64.985014 0.392801 BFGS: 9928 16:07:02 -64.982628 0.523937 BFGS: 9929 16:07:02 -64.985813 0.397197 BFGS: 9930 16:07:02 -64.986359 0.342321 BFGS: 9931 16:07:03 -64.978348 0.523428 BFGS: 9932 16:07:03 -64.985377 0.543555 BFGS: 9933 16:07:03 -64.983864 0.521316 BFGS: 9934 16:07:03 -64.985021 0.338259 BFGS: 9935 16:07:03 -64.982680 0.523957 BFGS: 9936 16:07:03 -64.985815 0.397148 BFGS: 9937 16:07:03 -64.986358 0.323161 BFGS: 9938 16:07:03 -64.978271 0.523701 BFGS: 9939 16:07:03 -64.985406 0.543961 BFGS: 9940 16:07:03 -64.983816 0.525884 BFGS: 9941 16:07:03 -64.984995 0.549094 BFGS: 9942 16:07:03 -64.982803 0.523736 BFGS: 9943 16:07:03 -64.985814 0.397228 BFGS: 9944 16:07:03 -64.986350 0.755977 BFGS: 9945 16:07:03 -64.978122 0.523798 BFGS: 9946 16:07:03 -64.985415 0.543938 BFGS: 9947 16:07:03 -64.983768 0.561612 BFGS: 9948 16:07:03 -64.985013 0.392665 BFGS: 9949 16:07:03 -64.982466 0.522884 BFGS: 9950 16:07:03 -64.985821 0.397111 BFGS: 9951 16:07:03 -64.986373 0.327399 BFGS: 9952 16:07:03 -64.977961 0.524413 BFGS: 9953 16:07:03 -64.985373 0.543373 BFGS: 9954 16:07:03 -64.983762 0.531044 BFGS: 9955 16:07:03 -64.984976 0.607585 BFGS: 9956 16:07:03 -64.982683 0.523216 BFGS: 9957 16:07:03 -64.985816 0.397230 BFGS: 9958 16:07:03 -64.986358 0.851890 BFGS: 9959 16:07:03 -64.977856 0.524484 BFGS: 9960 16:07:03 -64.985400 0.543638 BFGS: 9961 16:07:03 -64.983706 0.602145 BFGS: 9962 16:07:03 -64.984993 0.329132 BFGS: 9963 16:07:03 -64.982428 0.522295 BFGS: 9964 16:07:03 -64.985812 0.397162 BFGS: 9965 16:07:03 -64.986369 0.472808 BFGS: 9966 16:07:03 -64.977778 0.525134 BFGS: 9967 16:07:03 -64.985368 0.543335 BFGS: 9968 16:07:03 -64.983705 0.601895 BFGS: 9969 16:07:03 -64.984994 0.396960 BFGS: 9970 16:07:03 -64.982343 0.522114 BFGS: 9971 16:07:03 -64.985822 0.397074 BFGS: 9972 16:07:03 -64.986380 0.851886 BFGS: 9973 16:07:03 -64.977581 0.525351 BFGS: 9974 16:07:03 -64.985342 0.542785 BFGS: 9975 16:07:03 -64.983675 0.602279 BFGS: 9976 16:07:03 -64.984981 0.613893 BFGS: 9977 16:07:03 -64.982428 0.521992 BFGS: 9978 16:07:03 -64.985833 0.397356 BFGS: 9979 16:07:03 -64.986383 0.851941 BFGS: 9980 16:07:03 -64.977561 0.525166 BFGS: 9981 16:07:03 -64.985336 0.542627 BFGS: 9982 16:07:03 -64.983678 0.602061 BFGS: 9983 16:07:03 -64.984983 0.558258 BFGS: 9984 16:07:03 -64.982367 0.521793 BFGS: 9985 16:07:03 -64.985828 0.397225 BFGS: 9986 16:07:03 -64.986383 0.851870 BFGS: 9987 16:07:03 -64.977577 0.524785 BFGS: 9988 16:07:03 -64.985340 0.542503 BFGS: 9989 16:07:03 -64.983679 0.601987 BFGS: 9990 16:07:03 -64.984984 0.496105 BFGS: 9991 16:07:03 -64.982238 0.521333 BFGS: 9992 16:07:04 -64.985828 0.397172 BFGS: 9993 16:07:04 -64.986389 0.851869 BFGS: 9994 16:07:04 -64.977523 0.524638 BFGS: 9995 16:07:04 -64.985326 0.542168 BFGS: 9996 16:07:04 -64.983673 0.601890 BFGS: 9997 16:07:04 -64.984982 0.514297 BFGS: 9998 16:07:04 -64.982443 0.521254 BFGS: 9999 16:07:04 -64.985825 0.397399 BFGS: 10000 16:07:04 -64.986376 0.851595 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.8275675618500506 eV/Angstrom Maximum stress component: 0.015789480445577524 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', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.6746833 0.05379578 0.91201182] [0.3253167 0.94620422 0.08798818] [0.4535644 0.58860371 0.19628431] [0.5464356 0.41139629 0.80371569] [0.24267989 0.21275804 0.00709104] [0.75732011 0.78724196 0.99290896] [0.64177481 0.82039235 0.23625161] [0.35822519 0.17960765 0.76374839] [0.04925516 0.88551106 0.36486383] [0.95074484 0.11448894 0.63513617] [0.83215919 0.31967222 0.03209439] [0.16784081 0.68032778 0.96790561] [0.72579073 0.53514575 0.29261564] [0.27420927 0.46485425 0.70738436] [0.53411971 0.35385847 0.28373635] [0.46588029 0.64614153 0.71626365] [0.24952565 0.07224833 0.36086816] [0.75047435 0.92775167 0.63913184] [0.91824948 0.0597409 0.10528725] [0.08175052 0.9402591 0.89471275] [0.12952555 0.61545046 0.41824402] [0.87047445 0.38454954 0.58175598] [0.31870846 0.79811991 0.44097883] [0.68129154 0.20188009 0.55902117]] cellpar = Cell([[10.082341380995114, 0.08854131671687167, 1.6579140875690408], [-0.920608055643384, 5.9483098847771725, 1.376747896868485], [0.1836855589514155, -4.807048709659305, 6.938785787256719]]) forces = [[-0.18028435 0.0199226 0.10559894] [ 0.18028435 -0.0199226 -0.10559894] [-0.13223707 0.3794658 -0.73642376] [ 0.13223707 -0.3794658 0.73642376] [-0.02645503 0.19957276 0.29877378] [ 0.02645503 -0.19957276 -0.29877378] [-0.02674562 0.36201176 0.34653606] [ 0.02674562 -0.36201176 -0.34653606] [-0.24512108 0.03320189 -0.41184195] [ 0.24512108 -0.03320189 0.41184195] [ 0.17917276 0.1527898 -0.28751062] [-0.17917276 -0.1527898 0.28751062] [ 0.24958268 -0.06563316 0.43854117] [-0.24958268 0.06563316 -0.43854117] [-0.13705863 -0.82756756 0.00446427] [ 0.13705863 0.82756756 -0.00446427] [ 0.10982916 0.51910935 0.18872417] [-0.10982916 -0.51910935 -0.18872417] [ 0.17027327 0.00457314 0.14733334] [-0.17027327 -0.00457314 -0.14733334] [-0.09382303 -0.36277453 -0.13827935] [ 0.09382303 0.36277453 0.13827935] [-0.0119388 -0.15556039 0.5473854 ] [ 0.0119388 0.15556039 -0.5473854 ]] stress = [-0.01454622 -0.01578948 -0.01086524 0.00078684 0.00073877 -0.00023594] energy per atom = -2.7077656835708783 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0