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: MEAM_LAMMPS_KoJimLee_2012_FeP__MO_179420363944_002 ==== 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 20:46:33 -41.747043 8.555233 BFGS: 1 20:46:33 -46.302369 5.413728 BFGS: 2 20:46:33 -49.723975 6.719091 BFGS: 3 20:46:33 -51.590054 7.300194 BFGS: 4 20:46:33 -52.785095 2.025682 BFGS: 5 20:46:33 -53.606969 1.479180 BFGS: 6 20:46:33 -54.127103 1.424121 BFGS: 7 20:46:33 -54.243152 6.438104 BFGS: 8 20:46:33 -54.423444 1.016468 BFGS: 9 20:46:33 -54.556005 0.819577 BFGS: 10 20:46:33 -54.707891 0.703337 BFGS: 11 20:46:33 -54.782228 0.670674 BFGS: 12 20:46:33 -55.199235 0.760349 BFGS: 13 20:46:33 -55.321644 0.622947 BFGS: 14 20:46:33 -55.368640 4.026227 BFGS: 15 20:46:33 -55.664351 2.457900 BFGS: 16 20:46:33 -55.922169 1.154228 BFGS: 17 20:46:33 -56.185822 1.276102 BFGS: 18 20:46:33 -56.543727 1.319264 BFGS: 19 20:46:33 -56.875619 1.270617 BFGS: 20 20:46:33 -57.189495 1.451148 BFGS: 21 20:46:33 -57.474640 1.500308 BFGS: 22 20:46:33 -57.750589 1.345479 BFGS: 23 20:46:33 -57.970984 1.357771 BFGS: 24 20:46:33 -58.149440 1.332031 BFGS: 25 20:46:33 -58.331490 1.295469 BFGS: 26 20:46:33 -58.512661 1.686349 BFGS: 27 20:46:33 -59.282752 3.370109 BFGS: 28 20:46:33 -59.426275 1.258819 BFGS: 29 20:46:33 -59.637155 4.789076 BFGS: 30 20:46:33 -59.928032 1.390495 BFGS: 31 20:46:33 -60.176286 2.350485 BFGS: 32 20:46:33 -60.409690 3.569642 BFGS: 33 20:46:33 -60.647232 4.220360 BFGS: 34 20:46:33 -60.895731 4.386907 BFGS: 35 20:46:33 -61.157999 2.758002 BFGS: 36 20:46:33 -61.450527 1.347261 BFGS: 37 20:46:33 -61.811360 1.072720 BFGS: 38 20:46:33 -62.087564 0.925462 BFGS: 39 20:46:33 -62.305710 0.873980 BFGS: 40 20:46:33 -62.424258 1.654947 BFGS: 41 20:46:33 -62.613809 1.645036 BFGS: 42 20:46:33 -62.818741 1.419129 BFGS: 43 20:46:33 -63.012909 1.031845 BFGS: 44 20:46:33 -63.177780 1.232218 BFGS: 45 20:46:33 -63.358543 1.432319 BFGS: 46 20:46:33 -63.546525 1.586100 BFGS: 47 20:46:33 -63.737904 1.638006 BFGS: 48 20:46:33 -63.926092 1.687140 BFGS: 49 20:46:33 -64.118312 1.772827 BFGS: 50 20:46:33 -64.335829 1.791455 BFGS: 51 20:46:34 -64.578607 1.756214 BFGS: 52 20:46:34 -64.820480 1.769679 BFGS: 53 20:46:34 -65.063923 1.792419 BFGS: 54 20:46:34 -65.307363 1.798097 BFGS: 55 20:46:34 -65.552029 1.778968 BFGS: 56 20:46:34 -65.802385 1.691501 BFGS: 57 20:46:34 -66.079919 1.561502 BFGS: 58 20:46:34 -66.415299 1.374686 BFGS: 59 20:46:34 -66.688270 4.937154 BFGS: 60 20:46:34 -67.038836 1.610084 BFGS: 61 20:46:34 -67.321062 1.179264 BFGS: 62 20:46:34 -67.599688 1.293985 BFGS: 63 20:46:34 -67.854404 1.367732 BFGS: 64 20:46:34 -68.100709 1.413087 BFGS: 65 20:46:34 -68.329494 1.432013 BFGS: 66 20:46:34 -68.544456 1.546628 BFGS: 67 20:46:34 -68.755660 1.595364 BFGS: 68 20:46:34 -68.960983 1.578581 BFGS: 69 20:46:34 -69.156170 1.500179 BFGS: 70 20:46:34 -69.338767 1.374339 BFGS: 71 20:46:34 -69.509630 1.222956 BFGS: 72 20:46:34 -69.675741 1.209939 BFGS: 73 20:46:34 -69.841206 1.206185 BFGS: 74 20:46:34 -70.004251 1.246410 BFGS: 75 20:46:34 -70.164179 1.286756 BFGS: 76 20:46:34 -70.321206 1.327893 BFGS: 77 20:46:34 -70.478041 1.368096 BFGS: 78 20:46:34 -70.629690 1.402470 BFGS: 79 20:46:34 -70.775426 1.428307 BFGS: 80 20:46:34 -70.915612 1.443296 BFGS: 81 20:46:34 -71.053669 1.447174 BFGS: 82 20:46:34 -71.187481 1.437080 BFGS: 83 20:46:34 -71.316967 1.410473 BFGS: 84 20:46:34 -71.443488 1.363619 BFGS: 85 20:46:34 -71.562171 1.293655 BFGS: 86 20:46:34 -71.676727 1.200383 BFGS: 87 20:46:34 -71.789096 1.094391 BFGS: 88 20:46:34 -71.901798 0.983099 BFGS: 89 20:46:34 -72.016094 0.918992 BFGS: 90 20:46:34 -72.131870 0.950764 BFGS: 91 20:46:34 -72.249407 0.965873 BFGS: 92 20:46:34 -72.368592 0.964039 BFGS: 93 20:46:34 -72.490634 0.946856 BFGS: 94 20:46:34 -72.615530 0.916509 BFGS: 95 20:46:34 -72.741361 0.875345 BFGS: 96 20:46:34 -72.877889 1.093445 BFGS: 97 20:46:34 -73.013116 0.985902 BFGS: 98 20:46:34 -73.126404 1.044870 BFGS: 99 20:46:34 -73.237727 1.311187 BFGS: 100 20:46:34 -73.354235 1.162732 BFGS: 101 20:46:34 -73.466557 1.195822 BFGS: 102 20:46:34 -73.579999 1.174349 BFGS: 103 20:46:34 -73.692470 1.134941 BFGS: 104 20:46:34 -73.802705 1.074788 BFGS: 105 20:46:34 -73.909868 1.003018 BFGS: 106 20:46:34 -74.013862 0.938183 BFGS: 107 20:46:34 -74.115158 0.883591 BFGS: 108 20:46:34 -74.214320 0.867765 BFGS: 109 20:46:34 -74.317216 0.836820 BFGS: 110 20:46:34 -74.425373 0.747085 BFGS: 111 20:46:34 -74.537850 0.659405 BFGS: 112 20:46:34 -74.652199 0.737334 BFGS: 113 20:46:34 -74.751746 0.871552 BFGS: 114 20:46:35 -74.844903 0.955497 BFGS: 115 20:46:35 -74.934141 1.004040 BFGS: 116 20:46:35 -75.022320 1.024107 BFGS: 117 20:46:35 -75.113535 1.018801 BFGS: 118 20:46:35 -75.197298 0.995902 BFGS: 119 20:46:35 -75.274183 0.962921 BFGS: 120 20:46:35 -75.349579 0.917604 BFGS: 121 20:46:35 -75.422322 0.861999 BFGS: 122 20:46:35 -75.489430 0.800174 BFGS: 123 20:46:35 -75.549826 0.736416 BFGS: 124 20:46:35 -75.606429 0.670753 BFGS: 125 20:46:35 -75.665217 0.605579 BFGS: 126 20:46:35 -75.722542 0.567847 BFGS: 127 20:46:35 -75.779648 0.577268 BFGS: 128 20:46:35 -75.849064 0.682160 BFGS: 129 20:46:35 -75.931095 0.732971 BFGS: 130 20:46:35 -76.010751 0.962638 BFGS: 131 20:46:35 -76.089966 1.131115 BFGS: 132 20:46:35 -76.168602 1.245995 BFGS: 133 20:46:35 -76.246856 1.288744 BFGS: 134 20:46:35 -76.327629 1.226294 BFGS: 135 20:46:35 -76.415240 1.023213 BFGS: 136 20:46:35 -76.499983 0.632570 BFGS: 137 20:46:35 -76.559379 0.528780 BFGS: 138 20:46:35 -76.655686 0.440576 BFGS: 139 20:46:35 -76.715695 0.494556 BFGS: 140 20:46:35 -76.759455 0.451784 BFGS: 141 20:46:35 -76.794979 0.417420 BFGS: 142 20:46:35 -76.859683 0.452784 BFGS: 143 20:46:35 -76.927586 0.428858 BFGS: 144 20:46:35 -76.973903 0.552474 BFGS: 145 20:46:35 -76.982889 0.550226 BFGS: 146 20:46:35 -77.014642 0.412019 BFGS: 147 20:46:35 -77.035850 0.537868 BFGS: 148 20:46:35 -77.057563 0.321214 BFGS: 149 20:46:35 -77.089709 0.324963 BFGS: 150 20:46:35 -77.107419 0.319301 BFGS: 151 20:46:35 -77.127911 0.272459 BFGS: 152 20:46:35 -77.147741 0.292992 BFGS: 153 20:46:35 -77.164785 0.278998 BFGS: 154 20:46:35 -77.182089 0.237186 BFGS: 155 20:46:35 -77.198400 0.248205 BFGS: 156 20:46:35 -77.212043 0.264028 BFGS: 157 20:46:35 -77.223178 0.260060 BFGS: 158 20:46:35 -77.234633 0.275856 BFGS: 159 20:46:35 -77.251360 0.293345 BFGS: 160 20:46:35 -77.269628 0.311176 BFGS: 161 20:46:35 -77.286816 0.317545 BFGS: 162 20:46:35 -77.299972 0.330518 BFGS: 163 20:46:35 -77.318416 0.326268 BFGS: 164 20:46:35 -77.333798 0.308681 BFGS: 165 20:46:35 -77.348467 0.281578 BFGS: 166 20:46:35 -77.359614 0.274016 BFGS: 167 20:46:35 -77.368061 0.270746 BFGS: 168 20:46:35 -77.374695 0.259840 BFGS: 169 20:46:35 -77.379326 0.263230 BFGS: 170 20:46:35 -77.384646 0.259801 BFGS: 171 20:46:35 -77.390017 0.247734 BFGS: 172 20:46:35 -77.396091 0.227816 BFGS: 173 20:46:35 -77.402260 0.222599 BFGS: 174 20:46:35 -77.409148 0.233181 BFGS: 175 20:46:35 -77.416970 0.204855 BFGS: 176 20:46:36 -77.425676 0.197952 BFGS: 177 20:46:36 -77.434493 0.209223 BFGS: 178 20:46:36 -77.441662 0.184317 BFGS: 179 20:46:36 -77.447052 0.162462 BFGS: 180 20:46:36 -77.452261 0.160526 BFGS: 181 20:46:36 -77.457462 0.141560 BFGS: 182 20:46:36 -77.464095 0.176019 BFGS: 183 20:46:36 -77.469932 0.153219 BFGS: 184 20:46:36 -77.473004 0.105125 BFGS: 185 20:46:36 -77.474790 0.093317 BFGS: 186 20:46:36 -77.476615 0.090025 BFGS: 187 20:46:36 -77.478796 0.090755 BFGS: 188 20:46:36 -77.480803 0.095940 BFGS: 189 20:46:36 -77.482643 0.098375 BFGS: 190 20:46:36 -77.483729 0.092279 BFGS: 191 20:46:36 -77.485558 0.073573 BFGS: 192 20:46:36 -77.488402 0.065251 BFGS: 193 20:46:36 -77.490040 0.064566 BFGS: 194 20:46:36 -77.491539 0.074204 BFGS: 195 20:46:36 -77.492891 0.079746 BFGS: 196 20:46:36 -77.494554 0.069767 BFGS: 197 20:46:36 -77.496015 0.082653 BFGS: 198 20:46:36 -77.496976 0.094230 BFGS: 199 20:46:36 -77.497559 0.104139 BFGS: 200 20:46:36 -77.498071 0.105787 BFGS: 201 20:46:36 -77.498672 0.100301 BFGS: 202 20:46:36 -77.499368 0.088393 BFGS: 203 20:46:36 -77.500049 0.077776 BFGS: 204 20:46:36 -77.500602 0.087056 BFGS: 205 20:46:37 -77.501297 0.100071 BFGS: 206 20:46:37 -77.502519 0.116402 BFGS: 207 20:46:37 -77.504441 0.130413 BFGS: 208 20:46:37 -77.507131 0.136696 BFGS: 209 20:46:37 -77.509639 0.166125 BFGS: 210 20:46:37 -77.512025 0.199402 BFGS: 211 20:46:37 -77.514422 0.231383 BFGS: 212 20:46:37 -77.516890 0.262321 BFGS: 213 20:46:37 -77.519444 0.292679 BFGS: 214 20:46:37 -77.521676 0.301607 BFGS: 215 20:46:37 -77.525435 0.336692 BFGS: 216 20:46:37 -77.529448 0.371473 BFGS: 217 20:46:37 -77.534561 0.406894 BFGS: 218 20:46:37 -77.542156 0.435111 BFGS: 219 20:46:37 -77.554581 0.434410 BFGS: 220 20:46:37 -77.574020 0.393266 BFGS: 221 20:46:37 -77.602325 0.303778 BFGS: 222 20:46:37 -77.626966 0.281855 BFGS: 223 20:46:37 -77.656392 0.297322 BFGS: 224 20:46:37 -77.666134 0.284337 BFGS: 225 20:46:37 -77.689198 0.384552 BFGS: 226 20:46:37 -77.713177 0.415014 BFGS: 227 20:46:37 -77.754496 0.391111 BFGS: 228 20:46:37 -77.782724 0.331223 BFGS: 229 20:46:37 -77.802959 0.244626 BFGS: 230 20:46:37 -77.822356 0.202690 BFGS: 231 20:46:37 -77.839984 0.217027 BFGS: 232 20:46:37 -77.850266 0.200542 BFGS: 233 20:46:37 -77.862508 0.209640 BFGS: 234 20:46:37 -77.878571 0.190888 BFGS: 235 20:46:37 -77.898743 0.126411 BFGS: 236 20:46:37 -77.899062 0.322841 BFGS: 237 20:46:37 -77.907636 0.140344 BFGS: 238 20:46:37 -77.910377 0.138764 BFGS: 239 20:46:37 -77.915430 0.158849 BFGS: 240 20:46:37 -77.919493 0.134008 BFGS: 241 20:46:37 -77.928775 0.127779 BFGS: 242 20:46:37 -77.934559 0.148114 BFGS: 243 20:46:37 -77.937030 0.277412 BFGS: 244 20:46:37 -77.941004 0.194613 BFGS: 245 20:46:37 -77.943881 0.165295 BFGS: 246 20:46:37 -77.949992 0.163836 BFGS: 247 20:46:37 -77.952183 0.161916 BFGS: 248 20:46:37 -77.956272 0.165511 BFGS: 249 20:46:37 -77.960424 0.158875 BFGS: 250 20:46:38 -77.966210 0.126191 BFGS: 251 20:46:38 -77.970270 0.136473 BFGS: 252 20:46:38 -77.972923 0.137731 BFGS: 253 20:46:38 -77.974569 0.130708 BFGS: 254 20:46:38 -77.975948 0.128932 BFGS: 255 20:46:38 -77.977502 0.124036 BFGS: 256 20:46:38 -77.979515 0.115025 BFGS: 257 20:46:38 -77.981443 0.104416 BFGS: 258 20:46:38 -77.982513 0.091883 BFGS: 259 20:46:38 -77.982958 0.085123 BFGS: 260 20:46:38 -77.983254 0.080347 BFGS: 261 20:46:38 -77.983692 0.078741 BFGS: 262 20:46:38 -77.984426 0.078468 BFGS: 263 20:46:38 -77.985338 0.081062 BFGS: 264 20:46:38 -77.986117 0.083561 BFGS: 265 20:46:38 -77.986609 0.084480 BFGS: 266 20:46:38 -77.986973 0.084634 BFGS: 267 20:46:38 -77.987474 0.085117 BFGS: 268 20:46:38 -77.988256 0.086622 BFGS: 269 20:46:38 -77.989379 0.090547 BFGS: 270 20:46:38 -77.990557 0.097553 BFGS: 271 20:46:38 -77.991629 0.107234 BFGS: 272 20:46:38 -77.992458 0.117376 BFGS: 273 20:46:38 -77.993097 0.126187 BFGS: 274 20:46:38 -77.994003 0.137742 BFGS: 275 20:46:38 -77.995227 0.136177 BFGS: 276 20:46:38 -77.996438 0.123950 BFGS: 277 20:46:38 -77.997948 0.176561 BFGS: 278 20:46:38 -77.998665 0.095109 BFGS: 279 20:46:38 -78.000883 0.136530 BFGS: 280 20:46:38 -78.002427 0.133578 BFGS: 281 20:46:38 -78.004134 0.078064 BFGS: 282 20:46:38 -78.004736 0.051590 BFGS: 283 20:46:38 -78.005722 0.048614 BFGS: 284 20:46:38 -78.006747 0.045071 BFGS: 285 20:46:38 -78.007682 0.045139 BFGS: 286 20:46:38 -78.008192 0.043294 BFGS: 287 20:46:38 -78.008496 0.045659 BFGS: 288 20:46:38 -78.008775 0.047171 BFGS: 289 20:46:38 -78.009233 0.045967 BFGS: 290 20:46:38 -78.009917 0.054128 BFGS: 291 20:46:38 -78.010625 0.042279 BFGS: 292 20:46:38 -78.011087 0.053808 BFGS: 293 20:46:38 -78.011387 0.040729 BFGS: 294 20:46:38 -78.011694 0.042765 BFGS: 295 20:46:38 -78.012240 0.042489 BFGS: 296 20:46:38 -78.012871 0.037400 BFGS: 297 20:46:38 -78.013511 0.036686 BFGS: 298 20:46:38 -78.014010 0.035848 BFGS: 299 20:46:38 -78.014400 0.035821 BFGS: 300 20:46:38 -78.014684 0.045876 BFGS: 301 20:46:38 -78.014835 0.053021 BFGS: 302 20:46:38 -78.014944 0.056947 BFGS: 303 20:46:38 -78.015074 0.058462 BFGS: 304 20:46:38 -78.015285 0.056617 BFGS: 305 20:46:38 -78.015541 0.052330 BFGS: 306 20:46:38 -78.015723 0.050132 BFGS: 307 20:46:38 -78.015802 0.045523 BFGS: 308 20:46:38 -78.015849 0.040178 BFGS: 309 20:46:38 -78.015915 0.035404 BFGS: 310 20:46:38 -78.016042 0.033561 BFGS: 311 20:46:38 -78.016262 0.034977 BFGS: 312 20:46:38 -78.016518 0.038531 BFGS: 313 20:46:38 -78.016683 0.041883 BFGS: 314 20:46:38 -78.016750 0.042296 BFGS: 315 20:46:38 -78.016786 0.041721 BFGS: 316 20:46:38 -78.016842 0.039760 BFGS: 317 20:46:39 -78.017019 0.035518 BFGS: 318 20:46:39 -78.017300 0.036847 BFGS: 319 20:46:39 -78.017628 0.031576 BFGS: 320 20:46:39 -78.017811 0.021228 BFGS: 321 20:46:39 -78.017866 0.017466 BFGS: 322 20:46:39 -78.017882 0.017483 BFGS: 323 20:46:39 -78.017900 0.017668 BFGS: 324 20:46:39 -78.017938 0.018589 BFGS: 325 20:46:39 -78.018027 0.019776 BFGS: 326 20:46:39 -78.018205 0.019604 BFGS: 327 20:46:39 -78.018380 0.041828 BFGS: 328 20:46:39 -78.018231 0.036269 BFGS: 329 20:46:39 -78.018497 0.017947 BFGS: 330 20:46:39 -78.018532 0.017462 BFGS: 331 20:46:39 -78.018557 0.038951 BFGS: 332 20:46:39 -78.018561 0.016965 BFGS: 333 20:46:39 -78.018574 0.017195 BFGS: 334 20:46:39 -78.017106 0.254206 BFGS: 335 20:46:39 -78.018592 0.016687 BFGS: 336 20:46:39 -78.018604 0.019965 BFGS: 337 20:46:39 -78.017734 0.206747 BFGS: 338 20:46:39 -78.018640 0.016490 BFGS: 339 20:46:39 -78.018664 0.020919 BFGS: 340 20:46:39 -78.015755 0.357538 BFGS: 341 20:46:39 -78.018710 0.018176 BFGS: 342 20:46:39 -78.018725 0.021839 BFGS: 343 20:46:39 -78.018880 0.053999 BFGS: 344 20:46:39 -78.018956 0.056065 BFGS: 345 20:46:39 -78.018999 0.036048 BFGS: 346 20:46:39 -78.019009 0.021052 BFGS: 347 20:46:39 -78.019021 0.016128 BFGS: 348 20:46:39 -78.019055 0.022643 BFGS: 349 20:46:39 -78.019135 0.032096 BFGS: 350 20:46:39 -78.019319 0.035669 BFGS: 351 20:46:39 -78.019398 0.037883 BFGS: 352 20:46:39 -78.019438 0.038579 BFGS: 353 20:46:39 -78.019493 0.039058 BFGS: 354 20:46:39 -78.019581 0.039336 BFGS: 355 20:46:39 -78.019498 0.146949 BFGS: 356 20:46:39 -78.019714 0.028649 BFGS: 357 20:46:39 -78.019763 0.015462 BFGS: 358 20:46:39 -78.019815 0.045133 BFGS: 359 20:46:39 -78.019837 0.047680 BFGS: 360 20:46:39 -78.019892 0.042399 BFGS: 361 20:46:39 -78.019970 0.029023 BFGS: 362 20:46:39 -78.018960 0.204062 BFGS: 363 20:46:39 -78.020027 0.006504 BFGS: 364 20:46:39 -78.020037 0.006666 BFGS: 365 20:46:39 -78.020041 0.007018 BFGS: 366 20:46:39 -78.020041 0.007054 BFGS: 367 20:46:39 -78.020047 0.007255 BFGS: 368 20:46:39 -78.020059 0.008604 BFGS: 369 20:46:39 -78.020088 0.012057 BFGS: 370 20:46:39 -78.020150 0.014737 BFGS: 371 20:46:39 -78.020253 0.014659 BFGS: 372 20:46:39 -78.020352 0.008013 BFGS: 373 20:46:39 -78.020395 0.003013 BFGS: 374 20:46:39 -78.020401 0.002733 BFGS: 375 20:46:39 -78.020402 0.002638 BFGS: 376 20:46:39 -78.020402 0.002723 BFGS: 377 20:46:39 -78.020403 0.002866 BFGS: 378 20:46:39 -78.020404 0.003062 BFGS: 379 20:46:39 -78.020408 0.003305 BFGS: 380 20:46:39 -78.020414 0.003319 BFGS: 381 20:46:39 -78.020421 0.002596 BFGS: 382 20:46:39 -78.020426 0.001269 BFGS: 383 20:46:39 -78.020427 0.000896 BFGS: 384 20:46:39 -78.020427 0.000962 BFGS: 385 20:46:40 -78.020427 0.000978 BFGS: 386 20:46:40 -78.020427 0.001018 BFGS: 387 20:46:40 -78.020427 0.001035 BFGS: 388 20:46:40 -78.020427 0.001098 BFGS: 389 20:46:40 -78.020427 0.001172 BFGS: 390 20:46:40 -78.020428 0.001278 BFGS: 391 20:46:40 -78.020429 0.001361 BFGS: 392 20:46:40 -78.020430 0.001288 BFGS: 393 20:46:40 -78.020432 0.000878 BFGS: 394 20:46:40 -78.020433 0.000342 BFGS: 395 20:46:40 -78.020433 0.000064 BFGS: 396 20:46:40 -78.020433 0.000006 BFGS: 397 20:46:40 -78.020433 0.000001 BFGS: 398 20:46:40 -78.020433 0.000000 BFGS: 399 20:46:40 -78.020433 0.000000 BFGS: 400 20:46:40 -78.020433 0.000000 BFGS: 401 20:46:40 -78.020433 0.000000 Minimization converged after 401 steps. Maximum force component: 6.172373868094939e-09 eV/Angstrom Maximum stress component: 7.38695454794033e-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', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.62968515 0.03280176 0.01041243] [0.37031485 0.96719824 0.98958757] [0.57063628 0.64150199 0.25482701] [0.42936372 0.35849801 0.74517299] [0.1692081 0.22502115 0.00522859] [0.8307919 0.77497885 0.99477141] [0.44774803 0.90443499 0.38923648] [0.55225197 0.09556501 0.61076352] [0.94999199 0.63192217 0.19338708] [0.05000801 0.36807783 0.80661292] [0.83866354 0.27863283 0.92848711] [0.16133646 0.72136717 0.07151289] [0.77276192 0.39023477 0.31526009] [0.22723808 0.60976523 0.68473991] [0.55996716 0.36863654 0.43035777] [0.44003284 0.63136346 0.56964223] [0.00893853 0.04290792 0.3421135 ] [0.99106147 0.95709208 0.6578865 ] [0.76996295 0.95015663 0.20510805] [0.23003705 0.04984337 0.79489195] [0.16028406 0.88489874 0.5159398 ] [0.83971594 0.11510126 0.4840602 ] [0.20104626 0.77347235 0.30036224] [0.79895374 0.22652765 0.69963776]] cellpar = Cell([[9.40020326132499, 0.07760889850328732, -0.2035099397563644], [-0.7139095538896596, 4.897301420749632, 0.31587629100326725], [-0.987392239251297, -1.4025850165365183, 10.626313860582249]]) forces = [[-6.17237387e-09 2.44994125e-09 -1.62728876e-09] [ 6.17237387e-09 -2.44994125e-09 1.62728876e-09] [-4.50062251e-09 -2.59496045e-09 6.81111128e-11] [ 4.50062251e-09 2.59496045e-09 -6.81111128e-11] [-4.01023873e-09 3.23412408e-10 2.54096236e-11] [ 4.01023873e-09 -3.23412408e-10 -2.54096236e-11] [ 1.02018723e-09 -1.98978003e-10 3.38113992e-09] [-1.02018723e-09 1.98978003e-10 -3.38113992e-09] [-3.70378223e-10 2.81573588e-09 -2.14464764e-09] [ 3.70378223e-10 -2.81573588e-09 2.14464764e-09] [-4.12169344e-09 3.04953804e-10 -5.02570632e-10] [ 4.12169344e-09 -3.04953804e-10 5.02570632e-10] [ 2.43874827e-09 -4.46828610e-09 1.55429184e-09] [-2.43874827e-09 4.46828610e-09 -1.55429184e-09] [-1.48647873e-09 4.07750722e-10 9.54320305e-10] [ 1.48647873e-09 -4.07750722e-10 -9.54320305e-10] [-2.36084309e-09 -6.41397323e-10 -4.55486769e-10] [ 2.36084309e-09 6.41397323e-10 4.55486769e-10] [ 2.14616217e-09 3.84463696e-09 -2.78301964e-09] [-2.14616217e-09 -3.84463696e-09 2.78301964e-09] [-1.67362673e-09 -3.92915561e-09 -1.70885244e-09] [ 1.67362673e-09 3.92915561e-09 1.70885244e-09] [-2.13575260e-09 2.83792148e-10 -2.46904235e-09] [ 2.13575260e-09 -2.83792148e-10 2.46904235e-09]] stress = [-3.53031336e-11 5.16550365e-12 7.38695455e-11 -2.10408492e-11 4.63277543e-11 3.84362423e-12] energy per atom = -3.2508513741328517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0