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 16:37:51 -41.747043 8.5552 BFGS: 1 16:37:51 -46.302369 5.4137 BFGS: 2 16:37:51 -49.723975 6.7191 BFGS: 3 16:37:51 -51.590054 7.3002 BFGS: 4 16:37:51 -52.785095 2.0257 BFGS: 5 16:37:51 -53.606969 1.4792 BFGS: 6 16:37:51 -54.127103 1.4241 BFGS: 7 16:37:51 -54.243152 6.4381 BFGS: 8 16:37:51 -54.423444 1.0165 BFGS: 9 16:37:51 -54.556005 0.8196 BFGS: 10 16:37:51 -54.707891 0.7033 BFGS: 11 16:37:51 -54.782228 0.6707 BFGS: 12 16:37:51 -55.199235 0.7603 BFGS: 13 16:37:51 -55.321644 0.6229 BFGS: 14 16:37:51 -55.368640 4.0262 BFGS: 15 16:37:51 -55.664351 2.4579 BFGS: 16 16:37:51 -55.922169 1.1542 BFGS: 17 16:37:51 -56.185822 1.2761 BFGS: 18 16:37:51 -56.543727 1.3193 BFGS: 19 16:37:51 -56.875619 1.2706 BFGS: 20 16:37:51 -57.189495 1.4511 BFGS: 21 16:37:51 -57.474640 1.5003 BFGS: 22 16:37:51 -57.750589 1.3455 BFGS: 23 16:37:51 -57.970984 1.3578 BFGS: 24 16:37:51 -58.149440 1.3320 BFGS: 25 16:37:51 -58.331490 1.2955 BFGS: 26 16:37:51 -58.512661 1.6863 BFGS: 27 16:37:51 -59.282752 3.3701 BFGS: 28 16:37:51 -59.426275 1.2588 BFGS: 29 16:37:51 -59.637155 4.7891 BFGS: 30 16:37:51 -59.928032 1.3905 BFGS: 31 16:37:51 -60.176286 2.3505 BFGS: 32 16:37:51 -60.409690 3.5696 BFGS: 33 16:37:51 -60.647232 4.2204 BFGS: 34 16:37:51 -60.895731 4.3869 BFGS: 35 16:37:52 -61.157999 2.7580 BFGS: 36 16:37:52 -61.450527 1.3473 BFGS: 37 16:37:52 -61.811360 1.0727 BFGS: 38 16:37:52 -62.087564 0.9255 BFGS: 39 16:37:52 -62.305710 0.8740 BFGS: 40 16:37:52 -62.424258 1.6549 BFGS: 41 16:37:52 -62.613809 1.6450 BFGS: 42 16:37:52 -62.818741 1.4191 BFGS: 43 16:37:52 -63.012909 1.0318 BFGS: 44 16:37:52 -63.177780 1.2322 BFGS: 45 16:37:52 -63.358543 1.4323 BFGS: 46 16:37:52 -63.546525 1.5861 BFGS: 47 16:37:52 -63.737904 1.6380 BFGS: 48 16:37:52 -63.926092 1.6871 BFGS: 49 16:37:52 -64.118312 1.7728 BFGS: 50 16:37:52 -64.335829 1.7915 BFGS: 51 16:37:52 -64.578607 1.7562 BFGS: 52 16:37:52 -64.820480 1.7697 BFGS: 53 16:37:52 -65.063923 1.7924 BFGS: 54 16:37:52 -65.307363 1.7981 BFGS: 55 16:37:52 -65.552029 1.7790 BFGS: 56 16:37:52 -65.802385 1.6915 BFGS: 57 16:37:52 -66.079919 1.5615 BFGS: 58 16:37:52 -66.415299 1.3747 BFGS: 59 16:37:52 -66.688270 4.9372 BFGS: 60 16:37:52 -67.038836 1.6101 BFGS: 61 16:37:52 -67.321062 1.1793 BFGS: 62 16:37:52 -67.599688 1.2940 BFGS: 63 16:37:52 -67.854404 1.3677 BFGS: 64 16:37:52 -68.100709 1.4131 BFGS: 65 16:37:52 -68.329494 1.4320 BFGS: 66 16:37:52 -68.544456 1.5466 BFGS: 67 16:37:52 -68.755660 1.5954 BFGS: 68 16:37:52 -68.960983 1.5786 BFGS: 69 16:37:52 -69.156170 1.5002 BFGS: 70 16:37:52 -69.338767 1.3743 BFGS: 71 16:37:52 -69.509630 1.2230 BFGS: 72 16:37:52 -69.675741 1.2099 BFGS: 73 16:37:52 -69.841206 1.2062 BFGS: 74 16:37:52 -70.004251 1.2464 BFGS: 75 16:37:52 -70.164179 1.2868 BFGS: 76 16:37:52 -70.321206 1.3279 BFGS: 77 16:37:52 -70.478041 1.3681 BFGS: 78 16:37:52 -70.629690 1.4025 BFGS: 79 16:37:52 -70.775426 1.4283 BFGS: 80 16:37:52 -70.915612 1.4433 BFGS: 81 16:37:52 -71.053669 1.4472 BFGS: 82 16:37:52 -71.187481 1.4371 BFGS: 83 16:37:52 -71.316967 1.4105 BFGS: 84 16:37:52 -71.443488 1.3636 BFGS: 85 16:37:52 -71.562171 1.2937 BFGS: 86 16:37:52 -71.676727 1.2004 BFGS: 87 16:37:52 -71.789096 1.0944 BFGS: 88 16:37:52 -71.901798 0.9831 BFGS: 89 16:37:52 -72.016094 0.9190 BFGS: 90 16:37:52 -72.131870 0.9508 BFGS: 91 16:37:52 -72.249407 0.9659 BFGS: 92 16:37:52 -72.368592 0.9640 BFGS: 93 16:37:52 -72.490634 0.9469 BFGS: 94 16:37:52 -72.615530 0.9165 BFGS: 95 16:37:52 -72.741361 0.8753 BFGS: 96 16:37:52 -72.877889 1.0934 BFGS: 97 16:37:52 -73.013116 0.9859 BFGS: 98 16:37:52 -73.126404 1.0449 BFGS: 99 16:37:52 -73.237727 1.3112 BFGS: 100 16:37:52 -73.354235 1.1627 BFGS: 101 16:37:52 -73.466557 1.1958 BFGS: 102 16:37:52 -73.579999 1.1743 BFGS: 103 16:37:52 -73.692470 1.1349 BFGS: 104 16:37:52 -73.802705 1.0748 BFGS: 105 16:37:52 -73.909868 1.0030 BFGS: 106 16:37:52 -74.013862 0.9382 BFGS: 107 16:37:52 -74.115158 0.8836 BFGS: 108 16:37:52 -74.214320 0.8678 BFGS: 109 16:37:52 -74.317216 0.8368 BFGS: 110 16:37:52 -74.425373 0.7471 BFGS: 111 16:37:52 -74.537850 0.6594 BFGS: 112 16:37:52 -74.652199 0.7373 BFGS: 113 16:37:52 -74.751746 0.8716 BFGS: 114 16:37:52 -74.844903 0.9555 BFGS: 115 16:37:52 -74.934141 1.0040 BFGS: 116 16:37:52 -75.022320 1.0241 BFGS: 117 16:37:52 -75.113535 1.0188 BFGS: 118 16:37:52 -75.197298 0.9959 BFGS: 119 16:37:52 -75.274183 0.9629 BFGS: 120 16:37:52 -75.349579 0.9176 BFGS: 121 16:37:52 -75.422322 0.8620 BFGS: 122 16:37:52 -75.489430 0.8002 BFGS: 123 16:37:52 -75.549826 0.7364 BFGS: 124 16:37:52 -75.606429 0.6708 BFGS: 125 16:37:52 -75.665217 0.6056 BFGS: 126 16:37:52 -75.722542 0.5678 BFGS: 127 16:37:52 -75.779648 0.5773 BFGS: 128 16:37:52 -75.849064 0.6822 BFGS: 129 16:37:52 -75.931095 0.7330 BFGS: 130 16:37:52 -76.010751 0.9626 BFGS: 131 16:37:52 -76.089966 1.1311 BFGS: 132 16:37:52 -76.168602 1.2460 BFGS: 133 16:37:52 -76.246856 1.2887 BFGS: 134 16:37:52 -76.327629 1.2263 BFGS: 135 16:37:52 -76.415240 1.0232 BFGS: 136 16:37:52 -76.499983 0.6326 BFGS: 137 16:37:52 -76.559379 0.5288 BFGS: 138 16:37:52 -76.655686 0.4406 BFGS: 139 16:37:52 -76.715695 0.4946 BFGS: 140 16:37:52 -76.759455 0.4518 BFGS: 141 16:37:52 -76.794979 0.4174 BFGS: 142 16:37:52 -76.859683 0.4528 BFGS: 143 16:37:52 -76.927586 0.4289 BFGS: 144 16:37:52 -76.973903 0.5525 BFGS: 145 16:37:52 -76.982889 0.5502 BFGS: 146 16:37:52 -77.014642 0.4120 BFGS: 147 16:37:52 -77.035850 0.5379 BFGS: 148 16:37:52 -77.057563 0.3212 BFGS: 149 16:37:52 -77.089709 0.3250 BFGS: 150 16:37:52 -77.107419 0.3193 BFGS: 151 16:37:52 -77.127911 0.2725 BFGS: 152 16:37:52 -77.147741 0.2930 BFGS: 153 16:37:52 -77.164785 0.2790 BFGS: 154 16:37:52 -77.182089 0.2372 BFGS: 155 16:37:52 -77.198400 0.2482 BFGS: 156 16:37:52 -77.212043 0.2640 BFGS: 157 16:37:52 -77.223178 0.2601 BFGS: 158 16:37:52 -77.234633 0.2759 BFGS: 159 16:37:52 -77.251360 0.2933 BFGS: 160 16:37:52 -77.269628 0.3112 BFGS: 161 16:37:52 -77.286816 0.3175 BFGS: 162 16:37:52 -77.299972 0.3305 BFGS: 163 16:37:52 -77.318416 0.3263 BFGS: 164 16:37:52 -77.333798 0.3087 BFGS: 165 16:37:52 -77.348467 0.2816 BFGS: 166 16:37:52 -77.359614 0.2740 BFGS: 167 16:37:52 -77.368061 0.2707 BFGS: 168 16:37:52 -77.374695 0.2598 BFGS: 169 16:37:52 -77.379326 0.2632 BFGS: 170 16:37:52 -77.384646 0.2598 BFGS: 171 16:37:52 -77.390017 0.2477 BFGS: 172 16:37:52 -77.396091 0.2278 BFGS: 173 16:37:52 -77.402260 0.2226 BFGS: 174 16:37:52 -77.409148 0.2332 BFGS: 175 16:37:52 -77.416970 0.2049 BFGS: 176 16:37:52 -77.425676 0.1980 BFGS: 177 16:37:52 -77.434493 0.2092 BFGS: 178 16:37:52 -77.441662 0.1843 BFGS: 179 16:37:52 -77.447052 0.1625 BFGS: 180 16:37:52 -77.452261 0.1605 BFGS: 181 16:37:52 -77.457462 0.1416 BFGS: 182 16:37:52 -77.464095 0.1760 BFGS: 183 16:37:53 -77.469932 0.1532 BFGS: 184 16:37:53 -77.473004 0.1051 BFGS: 185 16:37:53 -77.474790 0.0933 BFGS: 186 16:37:53 -77.476615 0.0900 BFGS: 187 16:37:53 -77.478796 0.0908 BFGS: 188 16:37:53 -77.480803 0.0959 BFGS: 189 16:37:53 -77.482643 0.0984 BFGS: 190 16:37:53 -77.483729 0.0923 BFGS: 191 16:37:53 -77.485558 0.0736 BFGS: 192 16:37:53 -77.488402 0.0653 BFGS: 193 16:37:53 -77.490040 0.0646 BFGS: 194 16:37:53 -77.491539 0.0742 BFGS: 195 16:37:53 -77.492891 0.0797 BFGS: 196 16:37:53 -77.494554 0.0698 BFGS: 197 16:37:53 -77.496015 0.0827 BFGS: 198 16:37:53 -77.496976 0.0942 BFGS: 199 16:37:53 -77.497559 0.1041 BFGS: 200 16:37:53 -77.498071 0.1058 BFGS: 201 16:37:53 -77.498672 0.1003 BFGS: 202 16:37:53 -77.499368 0.0884 BFGS: 203 16:37:53 -77.500049 0.0778 BFGS: 204 16:37:53 -77.500602 0.0871 BFGS: 205 16:37:53 -77.501297 0.1001 BFGS: 206 16:37:53 -77.502519 0.1164 BFGS: 207 16:37:53 -77.504441 0.1304 BFGS: 208 16:37:53 -77.507131 0.1367 BFGS: 209 16:37:53 -77.509639 0.1661 BFGS: 210 16:37:53 -77.512025 0.1994 BFGS: 211 16:37:53 -77.514422 0.2314 BFGS: 212 16:37:53 -77.516890 0.2623 BFGS: 213 16:37:53 -77.519444 0.2927 BFGS: 214 16:37:53 -77.521676 0.3016 BFGS: 215 16:37:53 -77.525435 0.3367 BFGS: 216 16:37:53 -77.529448 0.3715 BFGS: 217 16:37:53 -77.534561 0.4069 BFGS: 218 16:37:53 -77.542156 0.4351 BFGS: 219 16:37:53 -77.554581 0.4344 BFGS: 220 16:37:53 -77.574020 0.3933 BFGS: 221 16:37:53 -77.602325 0.3038 BFGS: 222 16:37:53 -77.626966 0.2819 BFGS: 223 16:37:53 -77.656392 0.2973 BFGS: 224 16:37:53 -77.666134 0.2843 BFGS: 225 16:37:53 -77.689198 0.3846 BFGS: 226 16:37:54 -77.713177 0.4150 BFGS: 227 16:37:54 -77.754496 0.3911 BFGS: 228 16:37:54 -77.782724 0.3312 BFGS: 229 16:37:54 -77.802959 0.2446 BFGS: 230 16:37:54 -77.822356 0.2027 BFGS: 231 16:37:54 -77.839984 0.2170 BFGS: 232 16:37:54 -77.850266 0.2005 BFGS: 233 16:37:54 -77.862508 0.2096 BFGS: 234 16:37:54 -77.878571 0.1909 BFGS: 235 16:37:54 -77.898743 0.1264 BFGS: 236 16:37:54 -77.899062 0.3228 BFGS: 237 16:37:54 -77.907636 0.1403 BFGS: 238 16:37:54 -77.910377 0.1388 BFGS: 239 16:37:54 -77.915430 0.1588 BFGS: 240 16:37:54 -77.919493 0.1340 BFGS: 241 16:37:54 -77.928775 0.1278 BFGS: 242 16:37:54 -77.934559 0.1481 BFGS: 243 16:37:54 -77.937030 0.2774 BFGS: 244 16:37:54 -77.941004 0.1946 BFGS: 245 16:37:54 -77.943881 0.1653 BFGS: 246 16:37:54 -77.949992 0.1638 BFGS: 247 16:37:54 -77.952183 0.1619 BFGS: 248 16:37:54 -77.956272 0.1655 BFGS: 249 16:37:54 -77.960424 0.1589 BFGS: 250 16:37:54 -77.966210 0.1262 BFGS: 251 16:37:54 -77.970270 0.1365 BFGS: 252 16:37:54 -77.972923 0.1377 BFGS: 253 16:37:54 -77.974569 0.1307 BFGS: 254 16:37:54 -77.975948 0.1289 BFGS: 255 16:37:54 -77.977502 0.1240 BFGS: 256 16:37:54 -77.979515 0.1150 BFGS: 257 16:37:54 -77.981443 0.1044 BFGS: 258 16:37:54 -77.982513 0.0919 BFGS: 259 16:37:54 -77.982958 0.0851 BFGS: 260 16:37:54 -77.983254 0.0803 BFGS: 261 16:37:54 -77.983692 0.0787 BFGS: 262 16:37:54 -77.984426 0.0785 BFGS: 263 16:37:54 -77.985338 0.0811 BFGS: 264 16:37:54 -77.986117 0.0836 BFGS: 265 16:37:54 -77.986609 0.0845 BFGS: 266 16:37:54 -77.986973 0.0846 BFGS: 267 16:37:54 -77.987474 0.0851 BFGS: 268 16:37:54 -77.988256 0.0866 BFGS: 269 16:37:54 -77.989379 0.0905 BFGS: 270 16:37:54 -77.990557 0.0976 BFGS: 271 16:37:54 -77.991629 0.1072 BFGS: 272 16:37:54 -77.992458 0.1174 BFGS: 273 16:37:54 -77.993097 0.1262 BFGS: 274 16:37:54 -77.994003 0.1377 BFGS: 275 16:37:54 -77.995227 0.1362 BFGS: 276 16:37:54 -77.996438 0.1239 BFGS: 277 16:37:54 -77.997948 0.1766 BFGS: 278 16:37:54 -77.998665 0.0951 BFGS: 279 16:37:54 -78.000883 0.1365 BFGS: 280 16:37:55 -78.002427 0.1336 BFGS: 281 16:37:55 -78.004134 0.0781 BFGS: 282 16:37:55 -78.004736 0.0516 BFGS: 283 16:37:55 -78.005722 0.0486 BFGS: 284 16:37:55 -78.006747 0.0451 BFGS: 285 16:37:55 -78.007682 0.0451 BFGS: 286 16:37:55 -78.008192 0.0433 BFGS: 287 16:37:55 -78.008496 0.0457 BFGS: 288 16:37:55 -78.008775 0.0472 BFGS: 289 16:37:55 -78.009233 0.0460 BFGS: 290 16:37:55 -78.009917 0.0541 BFGS: 291 16:37:55 -78.010625 0.0423 BFGS: 292 16:37:55 -78.011087 0.0538 BFGS: 293 16:37:55 -78.011387 0.0407 BFGS: 294 16:37:55 -78.011694 0.0428 BFGS: 295 16:37:55 -78.012240 0.0425 BFGS: 296 16:37:55 -78.012871 0.0374 BFGS: 297 16:37:55 -78.013511 0.0367 BFGS: 298 16:37:55 -78.014010 0.0358 BFGS: 299 16:37:55 -78.014400 0.0358 BFGS: 300 16:37:55 -78.014684 0.0459 BFGS: 301 16:37:55 -78.014835 0.0530 BFGS: 302 16:37:55 -78.014944 0.0569 BFGS: 303 16:37:55 -78.015074 0.0585 BFGS: 304 16:37:55 -78.015285 0.0566 BFGS: 305 16:37:55 -78.015541 0.0523 BFGS: 306 16:37:55 -78.015723 0.0501 BFGS: 307 16:37:55 -78.015802 0.0455 BFGS: 308 16:37:55 -78.015849 0.0402 BFGS: 309 16:37:55 -78.015915 0.0354 BFGS: 310 16:37:55 -78.016042 0.0336 BFGS: 311 16:37:55 -78.016262 0.0350 BFGS: 312 16:37:55 -78.016518 0.0385 BFGS: 313 16:37:55 -78.016683 0.0419 BFGS: 314 16:37:55 -78.016750 0.0423 BFGS: 315 16:37:55 -78.016786 0.0417 BFGS: 316 16:37:55 -78.016842 0.0398 BFGS: 317 16:37:55 -78.017019 0.0355 BFGS: 318 16:37:55 -78.017300 0.0368 BFGS: 319 16:37:55 -78.017628 0.0316 BFGS: 320 16:37:55 -78.017811 0.0212 BFGS: 321 16:37:55 -78.017866 0.0175 BFGS: 322 16:37:55 -78.017882 0.0175 BFGS: 323 16:37:55 -78.017900 0.0177 BFGS: 324 16:37:56 -78.017938 0.0186 BFGS: 325 16:37:56 -78.018027 0.0198 BFGS: 326 16:37:56 -78.018205 0.0196 BFGS: 327 16:37:56 -78.018380 0.0418 BFGS: 328 16:37:56 -78.018231 0.0363 BFGS: 329 16:37:56 -78.018497 0.0179 BFGS: 330 16:37:56 -78.018532 0.0175 BFGS: 331 16:37:56 -78.018557 0.0390 BFGS: 332 16:37:56 -78.018561 0.0170 BFGS: 333 16:37:56 -78.018574 0.0172 BFGS: 334 16:37:56 -78.017106 0.2542 BFGS: 335 16:37:56 -78.018592 0.0167 BFGS: 336 16:37:56 -78.018604 0.0200 BFGS: 337 16:37:56 -78.017734 0.2067 BFGS: 338 16:37:56 -78.018640 0.0165 BFGS: 339 16:37:56 -78.018664 0.0209 BFGS: 340 16:37:56 -78.015755 0.3575 BFGS: 341 16:37:56 -78.018710 0.0182 BFGS: 342 16:37:56 -78.018725 0.0218 BFGS: 343 16:37:56 -78.018880 0.0540 BFGS: 344 16:37:56 -78.018956 0.0561 BFGS: 345 16:37:56 -78.018999 0.0360 BFGS: 346 16:37:56 -78.019009 0.0211 BFGS: 347 16:37:56 -78.019021 0.0161 BFGS: 348 16:37:56 -78.019055 0.0226 BFGS: 349 16:37:56 -78.019135 0.0321 BFGS: 350 16:37:56 -78.019319 0.0357 BFGS: 351 16:37:56 -78.019398 0.0379 BFGS: 352 16:37:56 -78.019438 0.0386 BFGS: 353 16:37:56 -78.019493 0.0391 BFGS: 354 16:37:56 -78.019581 0.0393 BFGS: 355 16:37:56 -78.019498 0.1469 BFGS: 356 16:37:56 -78.019714 0.0286 BFGS: 357 16:37:56 -78.019763 0.0155 BFGS: 358 16:37:56 -78.019815 0.0451 BFGS: 359 16:37:56 -78.019837 0.0477 BFGS: 360 16:37:56 -78.019892 0.0424 BFGS: 361 16:37:56 -78.019970 0.0290 BFGS: 362 16:37:56 -78.018960 0.2041 BFGS: 363 16:37:56 -78.020027 0.0065 BFGS: 364 16:37:57 -78.020037 0.0067 BFGS: 365 16:37:57 -78.020041 0.0070 BFGS: 366 16:37:57 -78.020041 0.0071 BFGS: 367 16:37:57 -78.020047 0.0073 BFGS: 368 16:37:57 -78.020059 0.0086 BFGS: 369 16:37:57 -78.020088 0.0121 BFGS: 370 16:37:57 -78.020150 0.0147 BFGS: 371 16:37:57 -78.020253 0.0147 BFGS: 372 16:37:57 -78.020352 0.0080 BFGS: 373 16:37:57 -78.020395 0.0030 BFGS: 374 16:37:57 -78.020401 0.0027 BFGS: 375 16:37:57 -78.020402 0.0026 BFGS: 376 16:37:57 -78.020402 0.0027 BFGS: 377 16:37:57 -78.020403 0.0029 BFGS: 378 16:37:57 -78.020404 0.0031 BFGS: 379 16:37:57 -78.020408 0.0033 BFGS: 380 16:37:57 -78.020414 0.0033 BFGS: 381 16:37:57 -78.020421 0.0026 BFGS: 382 16:37:57 -78.020426 0.0013 BFGS: 383 16:37:57 -78.020427 0.0009 BFGS: 384 16:37:57 -78.020427 0.0010 BFGS: 385 16:37:57 -78.020427 0.0010 BFGS: 386 16:37:57 -78.020427 0.0010 BFGS: 387 16:37:57 -78.020427 0.0010 BFGS: 388 16:37:57 -78.020427 0.0011 BFGS: 389 16:37:57 -78.020427 0.0012 BFGS: 390 16:37:57 -78.020428 0.0013 BFGS: 391 16:37:57 -78.020429 0.0014 BFGS: 392 16:37:57 -78.020430 0.0013 BFGS: 393 16:37:57 -78.020432 0.0009 BFGS: 394 16:37:57 -78.020433 0.0003 BFGS: 395 16:37:57 -78.020433 0.0001 BFGS: 396 16:37:57 -78.020433 0.0000 BFGS: 397 16:37:57 -78.020433 0.0000 BFGS: 398 16:37:57 -78.020433 0.0000 BFGS: 399 16:37:57 -78.020433 0.0000 BFGS: 400 16:37:57 -78.020433 0.0000 BFGS: 401 16:37:57 -78.020433 0.0000 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