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 14:53:12 -11.079264 3.733869 BFGS: 1 14:53:12 -10.205754 5.417406 BFGS: 2 14:53:12 -12.601654 0.180850 BFGS: 3 14:53:12 -12.603203 0.213159 BFGS: 4 14:53:13 -12.604725 0.200228 BFGS: 5 14:53:13 -12.614083 0.422943 BFGS: 6 14:53:13 -12.633572 0.763056 BFGS: 7 14:53:13 -12.654407 0.958229 BFGS: 8 14:53:13 -12.676194 1.109724 BFGS: 9 14:53:13 -12.698553 1.233749 BFGS: 10 14:53:13 -12.721231 1.361763 BFGS: 11 14:53:13 -12.744202 1.478416 BFGS: 12 14:53:13 -12.767424 1.596788 BFGS: 13 14:53:13 -12.790840 1.714600 BFGS: 14 14:53:13 -12.814400 1.834380 BFGS: 15 14:53:13 -12.838069 1.956329 BFGS: 16 14:53:13 -12.861814 2.080971 BFGS: 17 14:53:13 -12.885606 2.208411 BFGS: 18 14:53:13 -12.909415 2.338724 BFGS: 19 14:53:13 -12.933212 2.471887 BFGS: 20 14:53:13 -12.956965 2.607864 BFGS: 21 14:53:13 -12.980645 2.746624 BFGS: 22 14:53:13 -13.004222 2.888179 BFGS: 23 14:53:13 -13.027665 3.032598 BFGS: 24 14:53:13 -13.050947 3.180006 BFGS: 25 14:53:13 -13.074045 3.330523 BFGS: 26 14:53:13 -13.096942 3.484135 BFGS: 27 14:53:13 -13.119632 3.640497 BFGS: 28 14:53:13 -13.142121 3.798709 BFGS: 29 14:53:13 -13.164431 3.957179 BFGS: 30 14:53:13 -13.186602 4.113686 BFGS: 31 14:53:13 -13.208687 4.265630 BFGS: 32 14:53:13 -13.230755 4.410378 BFGS: 33 14:53:13 -13.252879 4.545558 BFGS: 34 14:53:13 -13.275134 4.669246 BFGS: 35 14:53:13 -13.297593 4.780030 BFGS: 36 14:53:13 -13.320320 4.877019 BFGS: 37 14:53:13 -13.343374 4.959805 BFGS: 38 14:53:13 -13.366801 5.028431 BFGS: 39 14:53:13 -13.390639 5.083349 BFGS: 40 14:53:13 -13.414920 5.125373 BFGS: 41 14:53:13 -13.439673 5.155608 BFGS: 42 14:53:13 -13.464922 5.175352 BFGS: 43 14:53:13 -13.490696 5.185959 BFGS: 44 14:53:13 -13.517030 5.188698 BFGS: 45 14:53:13 -13.543964 5.184573 BFGS: 46 14:53:13 -13.571549 5.174161 BFGS: 47 14:53:13 -13.599838 5.157425 BFGS: 48 14:53:13 -13.628888 5.133550 BFGS: 49 14:53:13 -13.658747 5.100843 BFGS: 50 14:53:13 -13.689444 5.056852 BFGS: 51 14:53:13 -13.720975 4.998912 BFGS: 52 14:53:13 -13.753290 4.925188 BFGS: 53 14:53:13 -13.786294 4.835723 BFGS: 54 14:53:13 -13.819866 4.732594 BFGS: 55 14:53:13 -13.853878 4.618929 BFGS: 56 14:53:14 -13.888221 4.497756 BFGS: 57 14:53:14 -13.922815 4.371486 BFGS: 58 14:53:14 -13.957612 4.241897 BFGS: 59 14:53:14 -13.992591 4.110256 BFGS: 60 14:53:14 -14.027755 3.977433 BFGS: 61 14:53:14 -14.063122 3.843989 BFGS: 62 14:53:14 -14.098766 3.710249 BFGS: 63 14:53:14 -14.134090 3.586752 BFGS: 64 14:53:14 -14.169961 3.465897 BFGS: 65 14:53:14 -14.206288 3.350664 BFGS: 66 14:53:14 -14.242703 3.241281 BFGS: 67 14:53:14 -14.279823 3.133741 BFGS: 68 14:53:14 -14.317356 3.033806 BFGS: 69 14:53:14 -14.354533 2.939597 BFGS: 70 14:53:14 -14.396387 2.735879 BFGS: 71 14:53:14 -14.438001 2.573353 BFGS: 72 14:53:14 -14.477226 2.122297 BFGS: 73 14:53:14 -14.512375 1.603046 BFGS: 74 14:53:14 -14.556230 1.318310 BFGS: 75 14:53:14 -14.593796 1.090047 BFGS: 76 14:53:14 -14.635195 0.764406 BFGS: 77 14:53:14 -14.683111 0.723484 BFGS: 78 14:53:14 -14.727077 0.842726 BFGS: 79 14:53:14 -14.767620 0.688079 BFGS: 80 14:53:14 -14.814181 1.268586 BFGS: 81 14:53:14 -14.959488 1.895487 BFGS: 82 14:53:14 -15.353375 2.003946 BFGS: 83 14:53:14 -15.936938 2.707560 BFGS: 84 14:53:14 -16.774530 3.986700 BFGS: 85 14:53:14 -17.800007 3.960445 BFGS: 86 14:53:14 -18.840718 3.282408 BFGS: 87 14:53:14 -19.690146 3.241423 BFGS: 88 14:53:14 -20.318610 3.789179 BFGS: 89 14:53:14 -20.842097 4.392203 BFGS: 90 14:53:14 -21.091163 3.297055 BFGS: 91 14:53:14 -21.531009 4.158759 BFGS: 92 14:53:14 -21.915390 6.978249 BFGS: 93 14:53:15 -22.564688 3.559126 BFGS: 94 14:53:15 -22.928864 4.196767 BFGS: 95 14:53:15 -24.328029 5.482019 BFGS: 96 14:53:15 -25.592923 4.511089 BFGS: 97 14:53:15 -26.667184 3.764649 BFGS: 98 14:53:15 -27.639571 3.677267 BFGS: 99 14:53:15 -28.787260 9.104390 BFGS: 100 14:53:15 -29.960851 18.084583 BFGS: 101 14:53:15 -30.580116 7.575049 BFGS: 102 14:53:15 -31.151393 8.311783 BFGS: 103 14:53:15 -31.741211 9.075309 BFGS: 104 14:53:15 -32.126700 9.218374 BFGS: 105 14:53:15 -32.636947 7.044331 BFGS: 106 14:53:15 -33.247116 5.193721 BFGS: 107 14:53:15 -33.822240 3.669794 BFGS: 108 14:53:15 -34.736656 4.695623 BFGS: 109 14:53:15 -36.156303 18.153637 BFGS: 110 14:53:15 -36.999993 14.982220 BFGS: 111 14:53:15 -37.775504 4.567277 BFGS: 112 14:53:15 -38.365099 3.303273 BFGS: 113 14:53:15 -39.094625 3.802283 BFGS: 114 14:53:15 -39.903315 3.943164 BFGS: 115 14:53:15 -41.096156 10.626783 BFGS: 116 14:53:15 -42.072450 13.206337 BFGS: 117 14:53:15 -43.060620 12.020421 BFGS: 118 14:53:15 -43.883616 5.523825 BFGS: 119 14:53:15 -46.434178 18.423058 BFGS: 120 14:53:15 -46.988789 5.360343 BFGS: 121 14:53:15 -47.285582 5.318564 BFGS: 122 14:53:15 -47.962551 6.650713 BFGS: 123 14:53:15 -48.283717 6.521284 BFGS: 124 14:53:15 -48.540944 4.986691 BFGS: 125 14:53:15 -48.692590 4.928896 BFGS: 126 14:53:15 -49.081585 4.793293 BFGS: 127 14:53:15 -49.394586 4.803015 BFGS: 128 14:53:15 -49.667199 4.827170 BFGS: 129 14:53:16 -49.942673 4.839157 BFGS: 130 14:53:16 -50.207744 4.769150 BFGS: 131 14:53:16 -50.446694 4.717471 BFGS: 132 14:53:16 -50.675231 4.470621 BFGS: 133 14:53:16 -50.843562 4.508735 BFGS: 134 14:53:16 -51.019878 3.887843 BFGS: 135 14:53:16 -51.166931 3.687177 BFGS: 136 14:53:16 -51.327728 3.528230 BFGS: 137 14:53:16 -51.518707 2.860924 BFGS: 138 14:53:16 -51.777681 4.211881 BFGS: 139 14:53:16 -51.858480 7.204807 BFGS: 140 14:53:16 -52.047807 1.742068 BFGS: 141 14:53:16 -52.181992 1.650342 BFGS: 142 14:53:16 -52.323683 3.462524 BFGS: 143 14:53:16 -52.362727 9.106731 BFGS: 144 14:53:16 -52.471308 2.779163 BFGS: 145 14:53:16 -52.393231 8.230746 BFGS: 146 14:53:16 -52.559348 4.421280 BFGS: 147 14:53:16 -52.567219 4.566828 BFGS: 148 14:53:16 -52.629369 2.773765 BFGS: 149 14:53:16 -52.658854 2.768255 BFGS: 150 14:53:16 -52.717694 2.644189 BFGS: 151 14:53:16 -52.772558 3.982907 BFGS: 152 14:53:16 -52.843693 2.360662 BFGS: 153 14:53:16 -52.899719 1.799569 BFGS: 154 14:53:16 -52.836899 5.251615 BFGS: 155 14:53:16 -52.929286 1.620776 BFGS: 156 14:53:16 -52.941076 1.795580 BFGS: 157 14:53:16 -52.945673 1.675743 BFGS: 158 14:53:16 -52.967362 0.933425 BFGS: 159 14:53:16 -52.982226 2.063195 BFGS: 160 14:53:16 -53.018545 1.788401 BFGS: 161 14:53:16 -53.052214 1.659368 BFGS: 162 14:53:16 -53.088343 1.216010 BFGS: 163 14:53:16 -53.090489 2.573208 BFGS: 164 14:53:16 -53.102074 2.228774 BFGS: 165 14:53:16 -53.135017 0.887495 BFGS: 166 14:53:16 -53.145570 1.908534 BFGS: 167 14:53:16 -53.165926 1.030121 BFGS: 168 14:53:16 -53.177815 1.282418 BFGS: 169 14:53:17 -53.190820 1.014731 BFGS: 170 14:53:17 -53.190093 2.074225 BFGS: 171 14:53:17 -53.210091 1.117068 BFGS: 172 14:53:17 -53.200777 1.422099 BFGS: 173 14:53:17 -53.227987 0.888458 BFGS: 174 14:53:17 -53.198565 3.072882 BFGS: 175 14:53:17 -53.238397 1.634681 BFGS: 176 14:53:17 -53.226073 2.714779 BFGS: 177 14:53:17 -53.255890 0.939872 BFGS: 178 14:53:17 -53.249267 1.891532 BFGS: 179 14:53:17 -53.266382 0.883213 BFGS: 180 14:53:17 -53.278002 2.092595 BFGS: 181 14:53:17 -53.292955 1.584733 BFGS: 182 14:53:17 -53.286374 1.557602 BFGS: 183 14:53:17 -53.304960 0.437404 BFGS: 184 14:53:17 -53.306106 1.024405 BFGS: 185 14:53:17 -53.310615 1.051719 BFGS: 186 14:53:17 -53.311126 0.974410 BFGS: 187 14:53:17 -53.315154 0.324729 BFGS: 188 14:53:17 -53.319125 0.819277 BFGS: 189 14:53:18 -53.316764 1.828508 BFGS: 190 14:53:18 -53.324470 0.967361 BFGS: 191 14:53:18 -53.327689 0.906828 BFGS: 192 14:53:18 -53.333324 1.199257 BFGS: 193 14:53:18 -53.333920 2.145017 BFGS: 194 14:53:18 -53.347185 0.779085 BFGS: 195 14:53:18 -53.356468 0.931144 BFGS: 196 14:53:18 -53.365875 1.182091 BFGS: 197 14:53:18 -53.371798 1.100751 BFGS: 198 14:53:18 -53.381747 1.340425 BFGS: 199 14:53:18 -53.386654 0.941218 BFGS: 200 14:53:18 -53.398416 1.132356 BFGS: 201 14:53:18 -53.411113 1.121675 BFGS: 202 14:53:18 -53.416036 0.947375 BFGS: 203 14:53:18 -53.425399 0.764975 BFGS: 204 14:53:18 -53.430934 1.707444 BFGS: 205 14:53:18 -53.436514 1.518455 BFGS: 206 14:53:18 -53.443653 0.730030 BFGS: 207 14:53:18 -53.444912 1.694549 BFGS: 208 14:53:18 -53.448397 1.436101 BFGS: 209 14:53:18 -53.453340 0.837691 BFGS: 210 14:53:18 -53.456523 0.939414 BFGS: 211 14:53:18 -53.455664 0.940591 BFGS: 212 14:53:18 -53.459220 0.874514 BFGS: 213 14:53:18 -53.459938 1.140558 BFGS: 214 14:53:18 -53.463829 1.262694 BFGS: 215 14:53:18 -53.473506 1.727331 BFGS: 216 14:53:18 -53.554622 4.396383 BFGS: 217 14:53:18 -53.773887 3.509444 BFGS: 218 14:53:18 -53.944472 3.031888 BFGS: 219 14:53:18 -54.019908 1.842003 BFGS: 220 14:53:18 -54.106062 1.629525 BFGS: 221 14:53:18 -54.150319 1.674912 BFGS: 222 14:53:18 -54.177950 0.829659 BFGS: 223 14:53:18 -54.179021 1.778638 BFGS: 224 14:53:19 -54.186784 1.430463 BFGS: 225 14:53:19 -54.198187 1.779205 BFGS: 226 14:53:19 -54.207841 0.922044 BFGS: 227 14:53:19 -54.219100 1.419315 BFGS: 228 14:53:19 -54.224838 1.577245 BFGS: 229 14:53:19 -54.230326 1.515576 BFGS: 230 14:53:19 -54.230520 1.072447 BFGS: 231 14:53:19 -54.236326 0.817200 BFGS: 232 14:53:19 -54.237431 2.174985 BFGS: 233 14:53:19 -54.247653 1.131726 BFGS: 234 14:53:19 -54.253746 0.421853 BFGS: 235 14:53:19 -54.266507 0.443930 BFGS: 236 14:53:19 -54.277214 1.214808 BFGS: 237 14:53:19 -54.280419 0.975789 BFGS: 238 14:53:19 -54.285168 0.635660 BFGS: 239 14:53:19 -54.275047 1.579580 BFGS: 240 14:53:19 -54.289051 1.302900 BFGS: 241 14:53:19 -54.291770 0.517126 BFGS: 242 14:53:19 -54.295383 0.568589 BFGS: 243 14:53:19 -54.286909 1.129629 BFGS: 244 14:53:19 -54.301209 1.134510 BFGS: 245 14:53:19 -54.290104 0.867368 BFGS: 246 14:53:19 -54.305224 0.748950 BFGS: 247 14:53:19 -54.304043 0.887157 BFGS: 248 14:53:19 -54.309891 0.990137 BFGS: 249 14:53:19 -54.302607 0.689338 BFGS: 250 14:53:19 -54.312693 0.607334 BFGS: 251 14:53:19 -54.302220 1.900725 BFGS: 252 14:53:19 -54.314109 1.138140 BFGS: 253 14:53:19 -54.313164 0.617353 BFGS: 254 14:53:19 -54.319421 0.585127 BFGS: 255 14:53:19 -54.318414 1.044552 BFGS: 256 14:53:19 -54.323213 1.043907 BFGS: 257 14:53:19 -54.307535 2.553519 BFGS: 258 14:53:19 -54.320408 0.576089 BFGS: 259 14:53:19 -54.325000 1.017576 BFGS: 260 14:53:19 -54.328992 0.609717 BFGS: 261 14:53:19 -54.331949 0.394646 BFGS: 262 14:53:19 -54.324936 2.287198 BFGS: 263 14:53:19 -54.334463 0.949523 BFGS: 264 14:53:19 -54.332369 0.717129 BFGS: 265 14:53:19 -54.337925 1.223008 BFGS: 266 14:53:20 -54.326906 1.197843 BFGS: 267 14:53:20 -54.339862 0.830652 BFGS: 268 14:53:20 -54.325105 2.274600 BFGS: 269 14:53:20 -54.341496 1.263811 BFGS: 270 14:53:20 -54.320042 1.147073 BFGS: 271 14:53:20 -54.343724 0.659552 BFGS: 272 14:53:20 -54.339063 1.968616 BFGS: 273 14:53:20 -54.347348 1.066311 BFGS: 274 14:53:20 -54.349174 1.455167 BFGS: 275 14:53:20 -54.350744 1.127939 BFGS: 276 14:53:20 -54.355993 0.784348 BFGS: 277 14:53:20 -54.361316 0.702138 BFGS: 278 14:53:20 -54.366607 0.950865 BFGS: 279 14:53:20 -54.372102 1.016694 BFGS: 280 14:53:20 -54.377641 1.059526 BFGS: 281 14:53:20 -54.383428 1.095012 BFGS: 282 14:53:20 -54.389464 1.131366 BFGS: 283 14:53:20 -54.397760 1.170558 BFGS: 284 14:53:20 -54.410889 1.217213 BFGS: 285 14:53:20 -54.431949 1.276012 BFGS: 286 14:53:20 -54.465844 1.349467 BFGS: 287 14:53:20 -54.521596 1.438020 BFGS: 288 14:53:20 -54.613947 1.551961 BFGS: 289 14:53:20 -54.763733 1.964945 BFGS: 290 14:53:20 -54.993671 2.163005 BFGS: 291 14:53:20 -55.176739 2.493955 BFGS: 292 14:53:20 -55.440246 2.213131 BFGS: 293 14:53:20 -55.668135 2.063040 BFGS: 294 14:53:20 -55.848845 2.045981 BFGS: 295 14:53:20 -56.008239 2.433168 BFGS: 296 14:53:20 -56.149865 2.710152 BFGS: 297 14:53:20 -56.271247 2.679358 BFGS: 298 14:53:20 -56.385394 2.584230 BFGS: 299 14:53:20 -56.488528 2.637586 BFGS: 300 14:53:20 -56.575374 2.372060 BFGS: 301 14:53:20 -56.660104 2.273253 BFGS: 302 14:53:20 -56.736607 2.302709 BFGS: 303 14:53:20 -56.800103 2.132344 BFGS: 304 14:53:20 -56.839218 2.122619 BFGS: 305 14:53:20 -56.879083 1.734863 BFGS: 306 14:53:20 -56.948828 1.085625 BFGS: 307 14:53:20 -56.988521 0.934473 BFGS: 308 14:53:20 -57.012942 1.038565 BFGS: 309 14:53:20 -57.040669 1.502822 BFGS: 310 14:53:20 -57.079953 1.742397 BFGS: 311 14:53:20 -57.129775 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14:58:18 -61.925184 0.318603 BFGS: 6626 14:58:18 -61.923908 1.309491 BFGS: 6627 14:58:18 -61.925632 1.131602 BFGS: 6628 14:58:18 -61.923539 0.595457 BFGS: 6629 14:58:19 -61.925136 0.321095 BFGS: 6630 14:58:19 -61.923963 1.306863 BFGS: 6631 14:58:19 -61.925672 1.112443 BFGS: 6632 14:58:19 -61.923489 0.597129 BFGS: 6633 14:58:19 -61.925119 0.321906 BFGS: 6634 14:58:19 -61.923984 1.305732 BFGS: 6635 14:58:19 -61.925686 1.103149 BFGS: 6636 14:58:19 -61.923474 0.598206 BFGS: 6637 14:58:19 -61.925164 0.319435 BFGS: 6638 14:58:19 -61.923932 1.308300 BFGS: 6639 14:58:19 -61.925649 1.123219 BFGS: 6640 14:58:19 -61.923521 0.596846 BFGS: 6641 14:58:19 -61.925130 0.321139 BFGS: 6642 14:58:19 -61.923973 1.306304 BFGS: 6643 14:58:19 -61.925678 1.107886 BFGS: 6644 14:58:19 -61.923486 0.598035 BFGS: 6645 14:58:19 -61.925122 0.321566 BFGS: 6646 14:58:20 -61.923985 1.305676 BFGS: 6647 14:58:20 -61.925685 1.102672 BFGS: 6648 14:58:20 -61.923480 0.598761 BFGS: 6649 14:58:20 -61.925165 0.319194 BFGS: 6650 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14:58:22 -61.925679 1.106041 BFGS: 6676 14:58:22 -61.923495 0.599093 BFGS: 6677 14:58:22 -61.925170 0.318698 BFGS: 6678 14:58:22 -61.923935 1.309083 BFGS: 6679 14:58:23 -61.925646 1.123733 BFGS: 6680 14:58:23 -61.923535 0.597662 BFGS: 6681 14:58:23 -61.925132 0.320717 BFGS: 6682 14:58:23 -61.923980 1.306933 BFGS: 6683 14:58:23 -61.925678 1.106492 BFGS: 6684 14:58:23 -61.923497 0.599099 BFGS: 6685 14:58:23 -61.925171 0.318646 BFGS: 6686 14:58:23 -61.923935 1.309331 BFGS: 6687 14:58:23 -61.925646 1.123925 BFGS: 6688 14:58:23 -61.923536 0.597670 BFGS: 6689 14:58:23 -61.925132 0.320707 BFGS: 6690 14:58:23 -61.923981 1.307143 BFGS: 6691 14:58:23 -61.925679 1.106417 BFGS: 6692 14:58:24 -61.923497 0.599119 BFGS: 6693 14:58:24 -61.925171 0.318647 BFGS: 6694 14:58:24 -61.923935 1.309539 BFGS: 6695 14:58:24 -61.925646 1.123887 BFGS: 6696 14:58:24 -61.923537 0.597682 BFGS: 6697 14:58:24 -61.925132 0.320719 BFGS: 6698 14:58:24 -61.923982 1.307337 BFGS: 6699 14:58:24 -61.925679 1.106258 BFGS: 6700 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14:58:42 -61.923967 1.312824 BFGS: 6951 14:58:42 -61.925679 1.100520 BFGS: 6952 14:58:42 -61.923462 0.598175 BFGS: 6953 14:58:43 -61.925183 0.318400 BFGS: 6954 14:58:43 -61.923881 1.317313 BFGS: 6955 14:58:43 -61.925615 1.134019 BFGS: 6956 14:58:43 -61.923526 0.594756 BFGS: 6957 14:58:43 -61.925089 0.323615 BFGS: 6958 14:58:43 -61.923989 1.311839 BFGS: 6959 14:58:43 -61.925693 1.089000 BFGS: 6960 14:58:43 -61.923435 0.598229 BFGS: 6961 14:58:43 -61.925173 0.319182 BFGS: 6962 14:58:43 -61.923888 1.317145 BFGS: 6963 14:58:43 -61.925623 1.131501 BFGS: 6964 14:58:43 -61.923512 0.594524 BFGS: 6965 14:58:44 -61.925082 0.324207 BFGS: 6966 14:58:44 -61.923992 1.311850 BFGS: 6967 14:58:44 -61.925697 1.085943 BFGS: 6968 14:58:44 -61.923424 0.597951 BFGS: 6969 14:58:44 -61.925169 0.319603 BFGS: 6970 14:58:44 -61.923887 1.317312 BFGS: 6971 14:58:44 -61.925625 1.131003 BFGS: 6972 14:58:44 -61.923513 0.595170 BFGS: 6973 14:58:44 -61.925123 0.321933 BFGS: 6974 14:58:44 -61.923940 1.314619 BFGS: 6975 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14:59:33 -61.925655 1.089029 BFGS: 7676 14:59:33 -61.923449 0.595334 BFGS: 7677 14:59:33 -61.925176 0.318074 BFGS: 7678 14:59:33 -61.923843 1.327927 BFGS: 7679 14:59:33 -61.925596 1.129137 BFGS: 7680 14:59:33 -61.923507 0.592195 BFGS: 7681 14:59:33 -61.925082 0.323253 BFGS: 7682 14:59:33 -61.923950 1.322269 BFGS: 7683 14:59:34 -61.925674 1.064806 BFGS: 7684 14:59:34 -61.923416 0.595640 BFGS: 7685 14:59:34 -61.925163 0.319048 BFGS: 7686 14:59:34 -61.923853 1.327673 BFGS: 7687 14:59:34 -61.925605 1.125278 BFGS: 7688 14:59:34 -61.923499 0.592791 BFGS: 7689 14:59:34 -61.925114 0.321579 BFGS: 7690 14:59:34 -61.923909 1.324687 BFGS: 7691 14:59:34 -61.925648 1.096337 BFGS: 7692 14:59:34 -61.923449 0.594764 BFGS: 7693 14:59:34 -61.925150 0.319585 BFGS: 7694 14:59:34 -61.923867 1.326906 BFGS: 7695 14:59:34 -61.925617 1.118209 BFGS: 7696 14:59:34 -61.923486 0.593424 BFGS: 7697 14:59:34 -61.925109 0.321656 BFGS: 7698 14:59:34 -61.923916 1.324222 BFGS: 7699 14:59:34 -61.925652 1.090821 BFGS: 7700 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14:59:53 -61.923906 1.327424 BFGS: 8051 14:59:54 -61.925645 1.074653 BFGS: 8052 14:59:54 -61.923449 0.592838 BFGS: 8053 14:59:54 -61.925176 0.317536 BFGS: 8054 14:59:54 -61.923830 1.331694 BFGS: 8055 14:59:54 -61.925587 1.123890 BFGS: 8056 14:59:54 -61.923506 0.589781 BFGS: 8057 14:59:54 -61.925083 0.322645 BFGS: 8058 14:59:54 -61.923935 1.326027 BFGS: 8059 14:59:55 -61.925664 1.034706 BFGS: 8060 14:59:55 -61.923416 0.593218 BFGS: 8061 14:59:55 -61.925164 0.318490 BFGS: 8062 14:59:55 -61.923839 1.331434 BFGS: 8063 14:59:55 -61.925596 1.119694 BFGS: 8064 14:59:55 -61.923499 0.590314 BFGS: 8065 14:59:55 -61.925116 0.320943 BFGS: 8066 14:59:55 -61.923894 1.328440 BFGS: 8067 14:59:56 -61.925638 1.084796 BFGS: 8068 14:59:56 -61.923451 0.592290 BFGS: 8069 14:59:56 -61.925151 0.318993 BFGS: 8070 14:59:56 -61.923853 1.330621 BFGS: 8071 14:59:56 -61.925608 1.111409 BFGS: 8072 14:59:56 -61.923487 0.590920 BFGS: 8073 14:59:56 -61.925110 0.321068 BFGS: 8074 14:59:56 -61.923902 1.327856 BFGS: 8075 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15:01:33 -61.925549 1.106522 BFGS: 9776 15:01:33 -61.923579 0.560199 BFGS: 9777 15:01:34 -61.925155 0.314765 BFGS: 9778 15:01:34 -61.923869 1.337047 BFGS: 9779 15:01:34 -61.925597 0.965343 BFGS: 9780 15:01:34 -61.923525 0.564009 BFGS: 9781 15:01:34 -61.925211 0.311759 BFGS: 9782 15:01:34 -61.923805 1.340808 BFGS: 9783 15:01:34 -61.925550 1.105863 BFGS: 9784 15:01:34 -61.923579 0.559949 BFGS: 9785 15:01:34 -61.925155 0.314731 BFGS: 9786 15:01:34 -61.923870 1.337061 BFGS: 9787 15:01:34 -61.925597 0.950470 BFGS: 9788 15:01:34 -61.923525 0.563799 BFGS: 9789 15:01:34 -61.925210 0.311748 BFGS: 9790 15:01:34 -61.923806 1.340806 BFGS: 9791 15:01:34 -61.925550 1.105160 BFGS: 9792 15:01:34 -61.923579 0.559698 BFGS: 9793 15:01:34 -61.925155 0.314701 BFGS: 9794 15:01:34 -61.923870 1.337070 BFGS: 9795 15:01:34 -61.925597 0.930517 BFGS: 9796 15:01:34 -61.923524 0.563606 BFGS: 9797 15:01:34 -61.925210 0.311745 BFGS: 9798 15:01:34 -61.923807 1.340802 BFGS: 9799 15:01:34 -61.925550 1.104452 BFGS: 9800 15:01:34 -61.923579 0.559451 BFGS: 9801 15:01:34 -61.925154 0.314676 BFGS: 9802 15:01:34 -61.923870 1.337077 BFGS: 9803 15:01:34 -61.925597 0.567558 BFGS: 9804 15:01:34 -61.923507 0.564453 BFGS: 9805 15:01:34 -61.925216 0.311378 BFGS: 9806 15:01:34 -61.923789 1.341824 BFGS: 9807 15:01:34 -61.925541 1.114443 BFGS: 9808 15:01:34 -61.923584 0.558720 BFGS: 9809 15:01:34 -61.925157 0.314568 BFGS: 9810 15:01:34 -61.923860 1.337641 BFGS: 9811 15:01:35 -61.925592 1.017468 BFGS: 9812 15:01:35 -61.923524 0.563140 BFGS: 9813 15:01:35 -61.925186 0.312961 BFGS: 9814 15:01:35 -61.923829 1.339431 BFGS: 9815 15:01:35 -61.925569 1.082625 BFGS: 9816 15:01:35 -61.923558 0.560755 BFGS: 9817 15:01:35 -61.925204 0.311943 BFGS: 9818 15:01:35 -61.923811 1.340440 BFGS: 9819 15:01:35 -61.925555 1.099715 BFGS: 9820 15:01:35 -61.923574 0.559126 BFGS: 9821 15:01:35 -61.925153 0.314680 BFGS: 9822 15:01:35 -61.923873 1.336808 BFGS: 9823 15:01:35 -61.925599 0.566809 BFGS: 9824 15:01:35 -61.923507 0.563797 BFGS: 9825 15:01:35 -61.925221 0.311063 BFGS: 9826 15:01:35 -61.923785 1.341968 BFGS: 9827 15:01:35 -61.925537 1.116554 BFGS: 9828 15:01:35 -61.923590 0.557403 BFGS: 9829 15:01:35 -61.925160 0.314381 BFGS: 9830 15:01:35 -61.923859 1.337680 BFGS: 9831 15:01:35 -61.925591 1.021619 BFGS: 9832 15:01:35 -61.923529 0.562098 BFGS: 9833 15:01:35 -61.925188 0.312825 BFGS: 9834 15:01:35 -61.923829 1.339429 BFGS: 9835 15:01:35 -61.925569 1.082544 BFGS: 9836 15:01:35 -61.923561 0.559693 BFGS: 9837 15:01:35 -61.925206 0.311834 BFGS: 9838 15:01:35 -61.923812 1.340424 BFGS: 9839 15:01:35 -61.925554 1.099291 BFGS: 9840 15:01:35 -61.923577 0.558046 BFGS: 9841 15:01:35 -61.925154 0.314584 BFGS: 9842 15:01:35 -61.923875 1.336783 BFGS: 9843 15:01:35 -61.925599 0.566453 BFGS: 9844 15:01:35 -61.923510 0.562858 BFGS: 9845 15:01:35 -61.925223 0.310955 BFGS: 9846 15:01:35 -61.923786 1.341977 BFGS: 9847 15:01:35 -61.925536 1.116351 BFGS: 9848 15:01:35 -61.923593 0.556249 BFGS: 9849 15:01:36 -61.925162 0.314267 BFGS: 9850 15:01:36 -61.923860 1.337693 BFGS: 9851 15:01:36 -61.925590 1.019628 BFGS: 9852 15:01:36 -61.923531 0.561108 BFGS: 9853 15:01:36 -61.925190 0.312728 BFGS: 9854 15:01:36 -61.923830 1.339434 BFGS: 9855 15:01:36 -61.925568 1.081829 BFGS: 9856 15:01:36 -61.923564 0.558652 BFGS: 9857 15:01:36 -61.925207 0.311746 BFGS: 9858 15:01:36 -61.923813 1.340423 BFGS: 9859 15:01:36 -61.925554 1.098673 BFGS: 9860 15:01:36 -61.923580 0.556979 BFGS: 9861 15:01:36 -61.925155 0.314498 BFGS: 9862 15:01:36 -61.923876 1.336781 BFGS: 9863 15:01:36 -61.925598 0.566028 BFGS: 9864 15:01:36 -61.923512 0.561934 BFGS: 9865 15:01:36 -61.925224 0.310858 BFGS: 9866 15:01:36 -61.923787 1.342003 BFGS: 9867 15:01:36 -61.925536 1.116118 BFGS: 9868 15:01:36 -61.923596 0.555102 BFGS: 9869 15:01:36 -61.925163 0.314166 BFGS: 9870 15:01:36 -61.923861 1.337720 BFGS: 9871 15:01:36 -61.925590 1.017306 BFGS: 9872 15:01:36 -61.923534 0.560137 BFGS: 9873 15:01:36 -61.925191 0.312638 BFGS: 9874 15:01:36 -61.923831 1.339455 BFGS: 9875 15:01:36 -61.925568 1.081148 BFGS: 9876 15:01:36 -61.923566 0.557619 BFGS: 9877 15:01:36 -61.925207 0.311664 BFGS: 9878 15:01:36 -61.923814 1.340439 BFGS: 9879 15:01:36 -61.925554 1.098105 BFGS: 9880 15:01:36 -61.923582 0.555914 BFGS: 9881 15:01:36 -61.925156 0.314417 BFGS: 9882 15:01:36 -61.923877 1.336795 BFGS: 9883 15:01:36 -61.925598 0.565594 BFGS: 9884 15:01:36 -61.923514 0.561021 BFGS: 9885 15:01:36 -61.925225 0.310769 BFGS: 9886 15:01:36 -61.923787 1.342037 BFGS: 9887 15:01:37 -61.925536 1.115876 BFGS: 9888 15:01:37 -61.923598 0.553952 BFGS: 9889 15:01:37 -61.925164 0.314074 BFGS: 9890 15:01:37 -61.923861 1.337753 BFGS: 9891 15:01:37 -61.925590 1.014676 BFGS: 9892 15:01:37 -61.923536 0.559176 BFGS: 9893 15:01:37 -61.925191 0.312555 BFGS: 9894 15:01:37 -61.923831 1.339485 BFGS: 9895 15:01:37 -61.925568 1.080476 BFGS: 9896 15:01:37 -61.923568 0.556584 BFGS: 9897 15:01:37 -61.925208 0.311588 BFGS: 9898 15:01:37 -61.923815 1.340464 BFGS: 9899 15:01:37 -61.925554 1.097557 BFGS: 9900 15:01:37 -61.923584 0.554839 BFGS: 9901 15:01:37 -61.925156 0.314341 BFGS: 9902 15:01:37 -61.923877 1.336816 BFGS: 9903 15:01:37 -61.925598 0.565145 BFGS: 9904 15:01:37 -61.923516 0.560109 BFGS: 9905 15:01:37 -61.925226 0.310687 BFGS: 9906 15:01:37 -61.923788 1.342076 BFGS: 9907 15:01:37 -61.925535 1.115622 BFGS: 9908 15:01:37 -61.923600 0.552785 BFGS: 9909 15:01:37 -61.925165 0.313990 BFGS: 9910 15:01:37 -61.923862 1.337789 BFGS: 9911 15:01:37 -61.925589 1.011677 BFGS: 9912 15:01:37 -61.923543 0.557787 BFGS: 9913 15:01:37 -61.925218 0.311171 BFGS: 9914 15:01:37 -61.923805 1.341170 BFGS: 9915 15:01:37 -61.925545 1.105752 BFGS: 9916 15:01:37 -61.923592 0.553189 BFGS: 9917 15:01:37 -61.925160 0.314202 BFGS: 9918 15:01:37 -61.923871 1.337324 BFGS: 9919 15:01:37 -61.925594 0.567384 BFGS: 9920 15:01:37 -61.923519 0.559196 BFGS: 9921 15:01:38 -61.925227 0.310658 BFGS: 9922 15:01:38 -61.923784 1.342406 BFGS: 9923 15:01:38 -61.925533 1.117142 BFGS: 9924 15:01:38 -61.923600 0.551927 BFGS: 9925 15:01:38 -61.925165 0.313993 BFGS: 9926 15:01:38 -61.923858 1.338068 BFGS: 9927 15:01:38 -61.925588 1.020238 BFGS: 9928 15:01:38 -61.923537 0.557584 BFGS: 9929 15:01:38 -61.925192 0.312471 BFGS: 9930 15:01:38 -61.923829 1.339752 BFGS: 9931 15:01:38 -61.925566 1.081372 BFGS: 9932 15:01:38 -61.923569 0.554880 BFGS: 9933 15:01:38 -61.925209 0.311498 BFGS: 9934 15:01:38 -61.923813 1.340698 BFGS: 9935 15:01:38 -61.925553 1.097990 BFGS: 9936 15:01:38 -61.923584 0.553060 BFGS: 9937 15:01:38 -61.925157 0.314252 BFGS: 9938 15:01:38 -61.923876 1.337019 BFGS: 9939 15:01:38 -61.925597 0.564742 BFGS: 9940 15:01:38 -61.923517 0.558664 BFGS: 9941 15:01:38 -61.925226 0.310593 BFGS: 9942 15:01:38 -61.923787 1.342254 BFGS: 9943 15:01:38 -61.925534 1.115595 BFGS: 9944 15:01:38 -61.923600 0.550867 BFGS: 9945 15:01:38 -61.925165 0.313887 BFGS: 9946 15:01:38 -61.923860 1.337951 BFGS: 9947 15:01:38 -61.925588 1.009649 BFGS: 9948 15:01:38 -61.923543 0.556214 BFGS: 9949 15:01:38 -61.925218 0.311078 BFGS: 9950 15:01:38 -61.923804 1.341293 BFGS: 9951 15:01:38 -61.925545 1.105229 BFGS: 9952 15:01:38 -61.923592 0.551325 BFGS: 9953 15:01:38 -61.925161 0.314093 BFGS: 9954 15:01:38 -61.923871 1.337444 BFGS: 9955 15:01:38 -61.925593 0.566687 BFGS: 9956 15:01:39 -61.923520 0.557688 BFGS: 9957 15:01:39 -61.925228 0.310541 BFGS: 9958 15:01:39 -61.923784 1.342523 BFGS: 9959 15:01:39 -61.925533 1.116796 BFGS: 9960 15:01:39 -61.923601 0.549887 BFGS: 9961 15:01:39 -61.925166 0.313864 BFGS: 9962 15:01:39 -61.923858 1.338179 BFGS: 9963 15:01:39 -61.925587 1.016655 BFGS: 9964 15:01:39 -61.923538 0.555950 BFGS: 9965 15:01:39 -61.925193 0.312337 BFGS: 9966 15:01:39 -61.923829 1.339862 BFGS: 9967 15:01:39 -61.925566 1.080603 BFGS: 9968 15:01:39 -61.923570 0.553031 BFGS: 9969 15:01:39 -61.925210 0.311362 BFGS: 9970 15:01:39 -61.923813 1.340798 BFGS: 9971 15:01:39 -61.925552 1.097382 BFGS: 9972 15:01:39 -61.923586 0.551082 BFGS: 9973 15:01:39 -61.925158 0.314111 BFGS: 9974 15:01:39 -61.923875 1.337115 BFGS: 9975 15:01:39 -61.925596 0.563921 BFGS: 9976 15:01:39 -61.923518 0.557051 BFGS: 9977 15:01:39 -61.925227 0.310452 BFGS: 9978 15:01:39 -61.923787 1.342347 BFGS: 9979 15:01:39 -61.925534 1.115154 BFGS: 9980 15:01:39 -61.923602 0.548654 BFGS: 9981 15:01:39 -61.925166 0.313740 BFGS: 9982 15:01:39 -61.923860 1.338037 BFGS: 9983 15:01:39 -61.925588 1.003828 BFGS: 9984 15:01:39 -61.923545 0.554426 BFGS: 9985 15:01:39 -61.925219 0.310902 BFGS: 9986 15:01:39 -61.923804 1.341418 BFGS: 9987 15:01:39 -61.925544 1.105112 BFGS: 9988 15:01:39 -61.923594 0.549078 BFGS: 9989 15:01:40 -61.925162 0.313931 BFGS: 9990 15:01:40 -61.923870 1.337546 BFGS: 9991 15:01:40 -61.925593 0.566041 BFGS: 9992 15:01:40 -61.923522 0.555948 BFGS: 9993 15:01:40 -61.925228 0.310387 BFGS: 9994 15:01:40 -61.923784 1.342615 BFGS: 9995 15:01:40 -61.925532 1.116382 BFGS: 9996 15:01:40 -61.923602 0.547509 BFGS: 9997 15:01:40 -61.925167 0.313707 BFGS: 9998 15:01:40 -61.923858 1.338262 BFGS: 9999 15:01:40 -61.925586 1.011795 BFGS: 10000 15:01:40 -61.923540 0.554104 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.7323171605058003 eV/Angstrom Maximum stress component: 0.012212896129728937 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 = [[6.57121752e-01 1.21803805e-01 7.37235740e-04] [3.42878248e-01 8.78196195e-01 9.99262764e-01] [4.86255768e-01 5.52595474e-01 2.02998460e-01] [5.13744232e-01 4.47404526e-01 7.97001540e-01] [2.54289339e-01 1.80562167e-01 9.70612258e-01] [7.45710661e-01 8.19437833e-01 2.93877423e-02] [6.72073501e-01 7.95113395e-01 2.64995581e-01] [3.27926499e-01 2.04886605e-01 7.35004419e-01] [2.74639728e-02 8.98391529e-01 3.70241312e-01] [9.72536027e-01 1.01608471e-01 6.29758688e-01] [8.55899978e-01 3.63096470e-01 7.18027476e-02] [1.44100022e-01 6.36903530e-01 9.28197252e-01] [7.87455607e-01 5.17606743e-01 3.03783415e-01] [2.12544393e-01 4.82393257e-01 6.96216585e-01] [5.85888972e-01 2.78522483e-01 2.43216457e-01] [4.14111028e-01 7.21477517e-01 7.56783543e-01] [1.82319839e-01 1.55243123e-01 3.28124609e-01] [8.17680161e-01 8.44756877e-01 6.71875391e-01] [9.44846641e-01 5.24718908e-02 1.06073600e-01] [5.51533588e-02 9.47528109e-01 8.93926400e-01] [1.82328374e-01 6.99361703e-01 4.16500423e-01] [8.17671626e-01 3.00638297e-01 5.83499577e-01] [3.28352354e-01 9.69315653e-01 3.73759654e-01] [6.71647646e-01 3.06843471e-02 6.26240346e-01]] cellpar = Cell([[9.718823631037838, -2.074740650113406, -0.34612612605257614], [0.35419827172541735, 5.880559177987517, -1.1841657255543443], [0.03839282852555225, -0.8390187763273421, 8.983471516670411]]) forces = [[-0.17102427 0.0503534 0.12005544] [ 0.17102427 -0.0503534 -0.12005544] [ 0.26442693 -0.14406911 0.06397034] [-0.26442693 0.14406911 -0.06397034] [-0.24500793 -0.03538001 -0.19630181] [ 0.24500793 0.03538001 0.19630181] [-0.0134449 -0.24515371 -0.08019434] [ 0.0134449 0.24515371 0.08019434] [ 0.16650122 -0.00640115 0.07215321] [-0.16650122 0.00640115 -0.07215321] [ 0.06224435 -0.17536999 0.23535351] [-0.06224435 0.17536999 -0.23535351] [-0.26882945 0.10035062 -0.29060552] [ 0.26882945 -0.10035062 0.29060552] [ 0.17448403 0.18044081 -0.1811872 ] [-0.17448403 -0.18044081 0.1811872 ] [ 0.03356673 -0.24512878 0.07433234] [-0.03356673 0.24512878 -0.07433234] [-0.03547777 -0.04818488 -0.73231716] [ 0.03547777 0.04818488 0.73231716] [ 0.04200844 0.21740902 -0.14837615] [-0.04200844 -0.21740902 0.14837615] [-0.34345127 0.11945347 0.03293312] [ 0.34345127 -0.11945347 -0.03293312]] stress = [ 1.22128961e-02 9.33984130e-03 6.52228138e-03 -9.06309488e-04 -6.22477848e-04 1.08644922e-05] energy per atom = -2.580147496283089 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0