element(s): ['Fe', 'P'] AFLOW prototype label: AB4_mC40_15_ae_4f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0893', '2.0617374', '2.3875386', '113.3069', '0.82677801', '0.25982292', '0.015739599', '0.70930988', '0.2334789', '0.82283753', '0.78419567', '0.24226564', '0.15839739', '0.9511151', '0.28844726', '0.85189168', '0.9761001'] model name: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'P', 'P', 'P', 'P'] representative atom coordinates = [[0. 0. 0. ] [0. 0.82677801 0.25 ] [0.25982292 0.0157396 0.70930988] [0.7334789 0.32283753 0.78419567] [0.24226564 0.15839739 0.9511151 ] [0.78844726 0.35189168 0.9761001 ]] spacegroup = 15 cell = [[5.0893, 0, 0], [0, 10.4928, 0], [-4.8075777795692, 0, 11.159371250361]] ========================================= Step Time Energy fmax BFGS: 0 09:20:32 2.486034 8.5466 BFGS: 1 09:20:32 -8.311387 7.3034 BFGS: 2 09:20:32 -15.639219 7.1955 BFGS: 3 09:20:32 -20.100631 7.1677 BFGS: 4 09:20:32 -23.034646 7.1539 BFGS: 5 09:20:32 -25.164035 7.1327 BFGS: 6 09:20:33 -26.848952 7.1004 BFGS: 7 09:20:33 -28.269677 7.0583 BFGS: 8 09:20:33 -29.521632 7.0087 BFGS: 9 09:20:33 -30.659031 6.9533 BFGS: 10 09:20:33 -31.714676 6.8935 BFGS: 11 09:20:33 -32.709027 6.8302 BFGS: 12 09:20:33 -33.655858 6.7642 BFGS: 13 09:20:33 -34.564603 6.6964 BFGS: 14 09:20:33 -35.442042 6.6273 BFGS: 15 09:20:33 -36.292971 6.5571 BFGS: 16 09:20:33 -37.120995 6.4862 BFGS: 17 09:20:33 -37.928897 6.4150 BFGS: 18 09:20:34 -38.718864 6.3437 BFGS: 19 09:20:34 -39.492660 6.2725 BFGS: 20 09:20:34 -40.251691 6.2015 BFGS: 21 09:20:34 -40.997114 6.1307 BFGS: 22 09:20:34 -41.729893 6.0603 BFGS: 23 09:20:34 -42.450831 5.9903 BFGS: 24 09:20:34 -43.160609 5.9207 BFGS: 25 09:20:34 -43.859807 5.8517 BFGS: 26 09:20:34 -44.548924 5.7832 BFGS: 27 09:20:34 -45.228387 5.7154 BFGS: 28 09:20:34 -45.898572 5.6482 BFGS: 29 09:20:34 -46.559800 5.5817 BFGS: 30 09:20:34 -47.212360 5.5160 BFGS: 31 09:20:34 -47.856492 5.4510 BFGS: 32 09:20:34 -48.492420 5.3868 BFGS: 33 09:20:34 -49.120340 5.3232 BFGS: 34 09:20:34 -49.740436 5.2604 BFGS: 35 09:20:34 -50.352885 5.1988 BFGS: 36 09:20:34 -50.957802 5.1380 BFGS: 37 09:20:34 -51.555319 5.0779 BFGS: 38 09:20:34 -52.145554 5.0185 BFGS: 39 09:20:34 -52.728609 4.9599 BFGS: 40 09:20:34 -53.304570 4.9019 BFGS: 41 09:20:34 -53.873518 4.8447 BFGS: 42 09:20:34 -54.435523 4.7881 BFGS: 43 09:20:34 -54.990650 4.7323 BFGS: 44 09:20:34 -55.538952 4.6771 BFGS: 45 09:20:34 -56.080477 4.6226 BFGS: 46 09:20:34 -56.615271 4.5687 BFGS: 47 09:20:34 -57.143371 4.5155 BFGS: 48 09:20:34 -57.664811 4.4630 BFGS: 49 09:20:34 -58.179624 4.4111 BFGS: 50 09:20:34 -58.687838 4.3599 BFGS: 51 09:20:34 -59.189481 4.3092 BFGS: 52 09:20:34 -59.684582 4.2592 BFGS: 53 09:20:34 -60.173166 4.2098 BFGS: 54 09:20:34 -60.655262 4.1611 BFGS: 55 09:20:34 -61.130899 4.1129 BFGS: 56 09:20:34 -61.600110 4.0654 BFGS: 57 09:20:34 -62.062929 4.0185 BFGS: 58 09:20:34 -62.519394 3.9722 BFGS: 59 09:20:34 -62.969543 3.9265 BFGS: 60 09:20:34 -63.413418 3.8813 BFGS: 61 09:20:34 -63.851064 3.8368 BFGS: 62 09:20:34 -64.282525 3.7928 BFGS: 63 09:20:35 -64.707853 3.7494 BFGS: 64 09:20:35 -65.127100 3.7066 BFGS: 65 09:20:35 -65.540320 3.6643 BFGS: 66 09:20:35 -65.947571 3.6225 BFGS: 67 09:20:35 -66.348914 3.5813 BFGS: 68 09:20:35 -66.744411 3.5406 BFGS: 69 09:20:35 -67.134132 3.5005 BFGS: 70 09:20:35 -67.518143 3.4608 BFGS: 71 09:20:35 -67.896521 3.4216 BFGS: 72 09:20:35 -68.269338 3.3829 BFGS: 73 09:20:35 -68.636672 3.3447 BFGS: 74 09:20:35 -68.998602 3.3069 BFGS: 75 09:20:35 -69.355206 3.2695 BFGS: 76 09:20:35 -69.706565 3.2326 BFGS: 77 09:20:35 -70.052761 3.1961 BFGS: 78 09:20:35 -70.393878 3.1600 BFGS: 79 09:20:35 -70.730011 3.1243 BFGS: 80 09:20:35 -71.061254 3.0890 BFGS: 81 09:20:35 -71.387701 3.0541 BFGS: 82 09:20:35 -71.709444 3.0195 BFGS: 83 09:20:35 -72.026572 2.9853 BFGS: 84 09:20:35 -72.339174 2.9514 BFGS: 85 09:20:35 -72.647334 2.9178 BFGS: 86 09:20:35 -72.951137 2.8845 BFGS: 87 09:20:35 -73.250660 2.8515 BFGS: 88 09:20:35 -73.545984 2.8188 BFGS: 89 09:20:35 -73.837180 2.7863 BFGS: 90 09:20:35 -74.124320 2.7541 BFGS: 91 09:20:35 -74.407471 2.7221 BFGS: 92 09:20:35 -74.686699 2.6904 BFGS: 93 09:20:35 -74.962064 2.6588 BFGS: 94 09:20:35 -75.233626 2.6275 BFGS: 95 09:20:35 -75.501439 2.5963 BFGS: 96 09:20:35 -75.765555 2.5653 BFGS: 97 09:20:35 -76.026022 2.5345 BFGS: 98 09:20:35 -76.282883 2.5038 BFGS: 99 09:20:35 -76.536178 2.4733 BFGS: 100 09:20:35 -76.785943 2.4429 BFGS: 101 09:20:35 -77.032212 2.4126 BFGS: 102 09:20:35 -77.275012 2.3824 BFGS: 103 09:20:35 -77.514371 2.3523 BFGS: 104 09:20:35 -77.750311 2.3223 BFGS: 105 09:20:35 -77.982855 2.2923 BFGS: 106 09:20:35 -78.212027 2.2624 BFGS: 107 09:20:35 -78.437850 2.2326 BFGS: 108 09:20:35 -78.660344 2.2029 BFGS: 109 09:20:35 -78.879529 2.1732 BFGS: 110 09:20:35 -79.095423 2.1436 BFGS: 111 09:20:35 -79.308041 2.1140 BFGS: 112 09:20:35 -79.517397 2.0844 BFGS: 113 09:20:35 -79.723507 2.0549 BFGS: 114 09:20:35 -79.926381 2.0254 BFGS: 115 09:20:35 -80.126032 1.9960 BFGS: 116 09:20:35 -80.322473 1.9666 BFGS: 117 09:20:35 -80.515718 1.9372 BFGS: 118 09:20:35 -80.705779 1.9079 BFGS: 119 09:20:35 -80.892668 1.8787 BFGS: 120 09:20:35 -81.076398 1.8495 BFGS: 121 09:20:35 -81.256981 1.8204 BFGS: 122 09:20:35 -81.434431 1.7913 BFGS: 123 09:20:35 -81.608762 1.7623 BFGS: 124 09:20:35 -81.779987 1.7334 BFGS: 125 09:20:35 -81.948123 1.7045 BFGS: 126 09:20:35 -82.113184 1.6758 BFGS: 127 09:20:35 -82.275189 1.6471 BFGS: 128 09:20:35 -82.434155 1.6185 BFGS: 129 09:20:35 -82.590102 1.5900 BFGS: 130 09:20:35 -82.743051 1.5616 BFGS: 131 09:20:35 -82.893021 1.5333 BFGS: 132 09:20:35 -83.040036 1.5052 BFGS: 133 09:20:35 -83.184119 1.4772 BFGS: 134 09:20:35 -83.325294 1.4492 BFGS: 135 09:20:35 -83.463588 1.4215 BFGS: 136 09:20:35 -83.599026 1.3939 BFGS: 137 09:20:35 -83.731636 1.3664 BFGS: 138 09:20:35 -83.861448 1.3391 BFGS: 139 09:20:35 -83.988490 1.3119 BFGS: 140 09:20:35 -84.112795 1.2850 BFGS: 141 09:20:35 -84.234393 1.2582 BFGS: 142 09:20:35 -84.353318 1.2315 BFGS: 143 09:20:35 -84.469603 1.2051 BFGS: 144 09:20:35 -84.583283 1.1789 BFGS: 145 09:20:35 -84.694393 1.1529 BFGS: 146 09:20:35 -84.802969 1.1271 BFGS: 147 09:20:36 -84.909049 1.1016 BFGS: 148 09:20:36 -85.012669 1.0762 BFGS: 149 09:20:36 -85.113870 1.0511 BFGS: 150 09:20:36 -85.212689 1.0262 BFGS: 151 09:20:36 -85.309167 1.0016 BFGS: 152 09:20:36 -85.403345 0.9773 BFGS: 153 09:20:36 -85.495264 0.9532 BFGS: 154 09:20:36 -85.584965 0.9293 BFGS: 155 09:20:36 -85.672491 0.9058 BFGS: 156 09:20:36 -85.757883 0.8825 BFGS: 157 09:20:36 -85.841185 0.8594 BFGS: 158 09:20:36 -85.922438 0.8367 BFGS: 159 09:20:36 -86.001686 0.8142 BFGS: 160 09:20:36 -86.078971 0.7920 BFGS: 161 09:20:36 -86.154336 0.7701 BFGS: 162 09:20:36 -86.227824 0.7485 BFGS: 163 09:20:36 -86.299480 0.7457 BFGS: 164 09:20:36 -86.369346 0.7576 BFGS: 165 09:20:36 -86.437467 0.7693 BFGS: 166 09:20:36 -86.503888 0.7808 BFGS: 167 09:20:36 -86.568652 0.7921 BFGS: 168 09:20:36 -86.631808 0.8033 BFGS: 169 09:20:36 -86.693399 0.8143 BFGS: 170 09:20:36 -86.753474 0.8252 BFGS: 171 09:20:36 -86.812079 0.8359 BFGS: 172 09:20:36 -86.869264 0.8464 BFGS: 173 09:20:36 -86.925077 0.8568 BFGS: 174 09:20:36 -86.979568 0.8670 BFGS: 175 09:20:36 -87.032788 0.8771 BFGS: 176 09:20:36 -87.084788 0.8870 BFGS: 177 09:20:36 -87.135620 0.8968 BFGS: 178 09:20:36 -87.185334 0.9064 BFGS: 179 09:20:36 -87.233980 0.9158 BFGS: 180 09:20:36 -87.281608 0.9251 BFGS: 181 09:20:36 -87.328267 0.9343 BFGS: 182 09:20:36 -87.374005 0.9434 BFGS: 183 09:20:36 -87.418871 0.9523 BFGS: 184 09:20:36 -87.462911 0.9611 BFGS: 185 09:20:36 -87.506172 0.9697 BFGS: 186 09:20:36 -87.548699 0.9782 BFGS: 187 09:20:36 -87.590537 0.9866 BFGS: 188 09:20:36 -87.631731 0.9949 BFGS: 189 09:20:36 -87.672322 1.0031 BFGS: 190 09:20:36 -87.712354 1.0111 BFGS: 191 09:20:36 -87.751866 1.0191 BFGS: 192 09:20:36 -87.790899 1.0269 BFGS: 193 09:20:36 -87.829490 1.0346 BFGS: 194 09:20:36 -87.867678 1.0421 BFGS: 195 09:20:36 -87.905498 1.0496 BFGS: 196 09:20:36 -87.942985 1.0569 BFGS: 197 09:20:36 -87.980173 1.0641 BFGS: 198 09:20:36 -88.017094 1.0712 BFGS: 199 09:20:36 -88.053779 1.0782 BFGS: 200 09:20:36 -88.090257 1.0851 BFGS: 201 09:20:36 -88.126556 1.0918 BFGS: 202 09:20:36 -88.162702 1.0984 BFGS: 203 09:20:36 -88.198718 1.1049 BFGS: 204 09:20:36 -88.234626 1.1113 BFGS: 205 09:20:36 -88.270449 1.1176 BFGS: 206 09:20:36 -88.306204 1.1238 BFGS: 207 09:20:36 -88.341910 1.1298 BFGS: 208 09:20:36 -88.377583 1.1358 BFGS: 209 09:20:36 -88.413239 1.1416 BFGS: 210 09:20:36 -88.448890 1.1473 BFGS: 211 09:20:36 -88.484552 1.1529 BFGS: 212 09:20:36 -88.520234 1.1584 BFGS: 213 09:20:36 -88.555948 1.1638 BFGS: 214 09:20:36 -88.591705 1.1690 BFGS: 215 09:20:36 -88.627515 1.1741 BFGS: 216 09:20:36 -88.663386 1.1791 BFGS: 217 09:20:36 -88.699326 1.1840 BFGS: 218 09:20:36 -88.735343 1.1888 BFGS: 219 09:20:36 -88.771446 1.1934 BFGS: 220 09:20:36 -88.807642 1.1979 BFGS: 221 09:20:36 -88.843939 1.2023 BFGS: 222 09:20:36 -88.880342 1.2065 BFGS: 223 09:20:36 -88.916860 1.2106 BFGS: 224 09:20:36 -88.953499 1.2146 BFGS: 225 09:20:36 -88.990265 1.2185 BFGS: 226 09:20:36 -89.027166 1.2222 BFGS: 227 09:20:36 -89.064208 1.2257 BFGS: 228 09:20:36 -89.101397 1.2291 BFGS: 229 09:20:37 -89.138739 1.2323 BFGS: 230 09:20:37 -89.176244 1.2354 BFGS: 231 09:20:37 -89.213916 1.2383 BFGS: 232 09:20:37 -89.251763 1.2411 BFGS: 233 09:20:37 -89.289791 1.2437 BFGS: 234 09:20:37 -89.328009 1.2461 BFGS: 235 09:20:37 -89.366422 1.2484 BFGS: 236 09:20:37 -89.405038 1.2505 BFGS: 237 09:20:37 -89.443863 1.2524 BFGS: 238 09:20:37 -89.482906 1.2541 BFGS: 239 09:20:37 -89.522172 1.2556 BFGS: 240 09:20:37 -89.561668 1.2570 BFGS: 241 09:20:37 -89.601400 1.2582 BFGS: 242 09:20:37 -89.641375 1.2592 BFGS: 243 09:20:37 -89.681597 1.2601 BFGS: 244 09:20:37 -89.722072 1.2607 BFGS: 245 09:20:37 -89.762805 1.2612 BFGS: 246 09:20:37 -89.803801 1.2615 BFGS: 247 09:20:37 -89.845064 1.2616 BFGS: 248 09:20:37 -89.886461 1.2615 BFGS: 249 09:20:37 -89.927691 1.2612 BFGS: 250 09:20:37 -89.968761 1.2608 BFGS: 251 09:20:37 -90.009679 1.2602 BFGS: 252 09:20:37 -90.050452 1.2595 BFGS: 253 09:20:37 -90.091087 1.2586 BFGS: 254 09:20:37 -90.131590 1.2575 BFGS: 255 09:20:37 -90.171969 1.2563 BFGS: 256 09:20:37 -90.212228 1.2550 BFGS: 257 09:20:37 -90.252371 1.2535 BFGS: 258 09:20:37 -90.292405 1.2518 BFGS: 259 09:20:37 -90.332333 1.2501 BFGS: 260 09:20:37 -90.372158 1.2482 BFGS: 261 09:20:37 -90.411885 1.2461 BFGS: 262 09:20:37 -90.451516 1.2439 BFGS: 263 09:20:37 -90.491056 1.2416 BFGS: 264 09:20:37 -90.530507 1.2392 BFGS: 265 09:20:37 -90.569871 1.2366 BFGS: 266 09:20:37 -90.609151 1.2338 BFGS: 267 09:20:37 -90.648350 1.2310 BFGS: 268 09:20:37 -90.687471 1.2280 BFGS: 269 09:20:37 -90.726515 1.2249 BFGS: 270 09:20:37 -90.765486 1.2216 BFGS: 271 09:20:38 -90.804387 1.2182 BFGS: 272 09:20:38 -90.843219 1.2146 BFGS: 273 09:20:38 -90.881987 1.2110 BFGS: 274 09:20:38 -90.920692 1.2071 BFGS: 275 09:20:38 -90.959337 1.2032 BFGS: 276 09:20:38 -90.997925 1.1991 BFGS: 277 09:20:38 -91.036459 1.1948 BFGS: 278 09:20:38 -91.074941 1.1905 BFGS: 279 09:20:38 -91.113374 1.1860 BFGS: 280 09:20:38 -91.151760 1.1813 BFGS: 281 09:20:38 -91.190100 1.1765 BFGS: 282 09:20:38 -91.228396 1.1716 BFGS: 283 09:20:38 -91.266650 1.1665 BFGS: 284 09:20:38 -91.304863 1.1613 BFGS: 285 09:20:38 -91.343037 1.1560 BFGS: 286 09:20:38 -91.381173 1.1505 BFGS: 287 09:20:38 -91.419273 1.1449 BFGS: 288 09:20:38 -91.457338 1.1391 BFGS: 289 09:20:38 -91.495369 1.1332 BFGS: 290 09:20:38 -91.533367 1.1271 BFGS: 291 09:20:38 -91.571334 1.1210 BFGS: 292 09:20:38 -91.609272 1.1146 BFGS: 293 09:20:38 -91.647181 1.1082 BFGS: 294 09:20:38 -91.685062 1.1016 BFGS: 295 09:20:38 -91.722917 1.0948 BFGS: 296 09:20:38 -91.760749 1.0880 BFGS: 297 09:20:38 -91.798556 1.0809 BFGS: 298 09:20:38 -91.836342 1.0738 BFGS: 299 09:20:38 -91.874109 1.0665 BFGS: 300 09:20:38 -91.911856 1.0590 BFGS: 301 09:20:38 -91.949587 1.0514 BFGS: 302 09:20:38 -91.987303 1.0437 BFGS: 303 09:20:38 -92.025006 1.0358 BFGS: 304 09:20:38 -92.062696 1.0277 BFGS: 305 09:20:38 -92.100378 1.0195 BFGS: 306 09:20:38 -92.138051 1.0111 BFGS: 307 09:20:38 -92.175720 1.0025 BFGS: 308 09:20:38 -92.213386 0.9938 BFGS: 309 09:20:38 -92.251052 0.9849 BFGS: 310 09:20:38 -92.288720 0.9759 BFGS: 311 09:20:38 -92.326393 0.9666 BFGS: 312 09:20:38 -92.364072 0.9573 BFGS: 313 09:20:38 -92.401762 0.9478 BFGS: 314 09:20:38 -92.439464 0.9381 BFGS: 315 09:20:38 -92.477180 0.9282 BFGS: 316 09:20:38 -92.514915 0.9182 BFGS: 317 09:20:38 -92.552670 0.9081 BFGS: 318 09:20:38 -92.590447 0.8978 BFGS: 319 09:20:38 -92.628251 0.8874 BFGS: 320 09:20:38 -92.666083 0.8768 BFGS: 321 09:20:38 -92.703946 0.8661 BFGS: 322 09:20:38 -92.741843 0.8552 BFGS: 323 09:20:38 -92.779776 0.8442 BFGS: 324 09:20:38 -92.817748 0.8331 BFGS: 325 09:20:38 -92.855761 0.8219 BFGS: 326 09:20:38 -92.893816 0.8105 BFGS: 327 09:20:38 -92.931915 0.7991 BFGS: 328 09:20:38 -92.970062 0.7875 BFGS: 329 09:20:38 -93.008255 0.7759 BFGS: 330 09:20:38 -93.046497 0.7641 BFGS: 331 09:20:38 -93.084788 0.7523 BFGS: 332 09:20:38 -93.123129 0.7405 BFGS: 333 09:20:38 -93.161519 0.7285 BFGS: 334 09:20:38 -93.199958 0.7165 BFGS: 335 09:20:38 -93.238445 0.7045 BFGS: 336 09:20:38 -93.276978 0.6924 BFGS: 337 09:20:38 -93.315556 0.6803 BFGS: 338 09:20:38 -93.354178 0.6681 BFGS: 339 09:20:38 -93.392838 0.6559 BFGS: 340 09:20:38 -93.431536 0.6437 BFGS: 341 09:20:38 -93.470266 0.6315 BFGS: 342 09:20:38 -93.509024 0.6194 BFGS: 343 09:20:38 -93.547806 0.6072 BFGS: 344 09:20:38 -93.586606 0.5950 BFGS: 345 09:20:38 -93.625419 0.5828 BFGS: 346 09:20:38 -93.664237 0.5707 BFGS: 347 09:20:38 -93.703053 0.5585 BFGS: 348 09:20:39 -93.741859 0.5465 BFGS: 349 09:20:39 -93.780648 0.5345 BFGS: 350 09:20:39 -93.819410 0.5266 BFGS: 351 09:20:39 -93.858136 0.5256 BFGS: 352 09:20:39 -93.896813 0.5246 BFGS: 353 09:20:39 -93.935430 0.5236 BFGS: 354 09:20:39 -93.973975 0.5226 BFGS: 355 09:20:39 -94.012432 0.5216 BFGS: 356 09:20:39 -94.050786 0.5206 BFGS: 357 09:20:39 -94.089021 0.5196 BFGS: 358 09:20:39 -94.127119 0.5185 BFGS: 359 09:20:39 -94.165062 0.5175 BFGS: 360 09:20:39 -94.202830 0.5165 BFGS: 361 09:20:39 -94.240404 0.5154 BFGS: 362 09:20:39 -94.277762 0.5143 BFGS: 363 09:20:39 -94.314882 0.5133 BFGS: 364 09:20:39 -94.351743 0.5122 BFGS: 365 09:20:39 -94.388319 0.5111 BFGS: 366 09:20:39 -94.424585 0.5100 BFGS: 367 09:20:39 -94.460518 0.5089 BFGS: 368 09:20:39 -94.496092 0.5078 BFGS: 369 09:20:39 -94.531278 0.5066 BFGS: 370 09:20:39 -94.566051 0.5055 BFGS: 371 09:20:39 -94.600380 0.5043 BFGS: 372 09:20:39 -94.634237 0.5031 BFGS: 373 09:20:39 -94.667590 0.5019 BFGS: 374 09:20:39 -94.700406 0.5006 BFGS: 375 09:20:39 -94.732647 0.4993 BFGS: 376 09:20:39 -94.764279 0.4979 BFGS: 377 09:20:39 -94.795263 0.4965 BFGS: 378 09:20:39 -94.825560 0.4950 BFGS: 379 09:20:39 -94.855130 0.4934 BFGS: 380 09:20:39 -94.883931 0.4917 BFGS: 381 09:20:39 -94.911922 0.4900 BFGS: 382 09:20:39 -94.939060 0.4882 BFGS: 383 09:20:39 -94.965303 0.4862 BFGS: 384 09:20:39 -94.990607 0.4841 BFGS: 385 09:20:39 -95.014931 0.4819 BFGS: 386 09:20:39 -95.038237 0.4795 BFGS: 387 09:20:39 -95.060493 0.4770 BFGS: 388 09:20:39 -95.080968 0.4743 BFGS: 389 09:20:39 -95.099264 0.4716 BFGS: 390 09:20:39 -95.115652 0.4688 BFGS: 391 09:20:39 -95.130430 0.4657 BFGS: 392 09:20:39 -95.143921 0.4625 BFGS: 393 09:20:39 -95.156460 0.4589 BFGS: 394 09:20:39 -95.168388 0.4549 BFGS: 395 09:20:39 -95.180029 0.4505 BFGS: 396 09:20:39 -95.191672 0.4455 BFGS: 397 09:20:39 -95.203556 0.4401 BFGS: 398 09:20:39 -95.215865 0.4341 BFGS: 399 09:20:39 -95.228728 0.4275 BFGS: 400 09:20:39 -95.242228 0.4204 BFGS: 401 09:20:39 -95.256404 0.4127 BFGS: 402 09:20:39 -95.271265 0.4045 BFGS: 403 09:20:39 -95.286796 0.3958 BFGS: 404 09:20:39 -95.302962 0.3866 BFGS: 405 09:20:39 -95.319709 0.3769 BFGS: 406 09:20:39 -95.336972 0.3668 BFGS: 407 09:20:39 -95.353957 0.3567 BFGS: 408 09:20:39 -95.370392 0.3467 BFGS: 409 09:20:39 -95.386343 0.3368 BFGS: 410 09:20:39 -95.401858 0.3271 BFGS: 411 09:20:39 -95.416974 0.3174 BFGS: 412 09:20:39 -95.431717 0.3077 BFGS: 413 09:20:39 -95.446110 0.2981 BFGS: 414 09:20:39 -95.460168 0.2884 BFGS: 415 09:20:39 -95.473908 0.2787 BFGS: 416 09:20:39 -95.487342 0.2690 BFGS: 417 09:20:39 -95.500479 0.2593 BFGS: 418 09:20:39 -95.513332 0.2494 BFGS: 419 09:20:39 -95.525909 0.2396 BFGS: 420 09:20:39 -95.538222 0.2296 BFGS: 421 09:20:39 -95.550281 0.2195 BFGS: 422 09:20:39 -95.562093 0.2093 BFGS: 423 09:20:39 -95.573672 0.1990 BFGS: 424 09:20:39 -95.585029 0.1885 BFGS: 425 09:20:39 -95.596179 0.1778 BFGS: 426 09:20:39 -95.607141 0.1668 BFGS: 427 09:20:39 -95.617940 0.1555 BFGS: 428 09:20:39 -95.628610 0.1439 BFGS: 429 09:20:39 -95.639195 0.1318 BFGS: 430 09:20:39 -95.649759 0.1251 BFGS: 431 09:20:39 -95.660386 0.1370 BFGS: 432 09:20:39 -95.670669 0.1490 BFGS: 433 09:20:39 -95.680286 0.1593 BFGS: 434 09:20:39 -95.689453 0.1671 BFGS: 435 09:20:39 -95.698377 0.1713 BFGS: 436 09:20:39 -95.707230 0.1711 BFGS: 437 09:20:39 -95.716114 0.1659 BFGS: 438 09:20:39 -95.725031 0.1550 BFGS: 439 09:20:39 -95.733116 0.1397 BFGS: 440 09:20:39 -95.739613 0.1232 BFGS: 441 09:20:39 -95.745091 0.1060 BFGS: 442 09:20:39 -95.749821 0.0886 BFGS: 443 09:20:39 -95.753929 0.0711 BFGS: 444 09:20:39 -95.757472 0.0667 BFGS: 445 09:20:39 -95.760476 0.0629 BFGS: 446 09:20:39 -95.762960 0.0577 BFGS: 447 09:20:39 -95.764955 0.0511 BFGS: 448 09:20:39 -95.766564 0.0422 BFGS: 449 09:20:39 -95.767851 0.0453 BFGS: 450 09:20:39 -95.769564 0.0476 BFGS: 451 09:20:39 -95.771865 0.0456 BFGS: 452 09:20:39 -95.773438 0.0404 BFGS: 453 09:20:39 -95.774247 0.0346 BFGS: 454 09:20:39 -95.774740 0.0299 BFGS: 455 09:20:39 -95.775275 0.0304 BFGS: 456 09:20:39 -95.775867 0.0304 BFGS: 457 09:20:39 -95.776451 0.0272 BFGS: 458 09:20:40 -95.776931 0.0219 BFGS: 459 09:20:40 -95.777252 0.0207 BFGS: 460 09:20:40 -95.777450 0.0172 BFGS: 461 09:20:40 -95.777606 0.0165 BFGS: 462 09:20:40 -95.777756 0.0159 BFGS: 463 09:20:40 -95.777880 0.0150 BFGS: 464 09:20:40 -95.777955 0.0141 BFGS: 465 09:20:40 -95.777994 0.0135 BFGS: 466 09:20:40 -95.778026 0.0128 BFGS: 467 09:20:40 -95.778059 0.0126 BFGS: 468 09:20:40 -95.778088 0.0132 BFGS: 469 09:20:40 -95.778112 0.0138 BFGS: 470 09:20:40 -95.778142 0.0143 BFGS: 471 09:20:40 -95.778195 0.0147 BFGS: 472 09:20:40 -95.778282 0.0147 BFGS: 473 09:20:40 -95.778394 0.0138 BFGS: 474 09:20:40 -95.778494 0.0147 BFGS: 475 09:20:40 -95.778569 0.0148 BFGS: 476 09:20:40 -95.778635 0.0130 BFGS: 477 09:20:40 -95.778702 0.0107 BFGS: 478 09:20:40 -95.778759 0.0099 BFGS: 479 09:20:40 -95.778804 0.0113 BFGS: 480 09:20:40 -95.778849 0.0101 BFGS: 481 09:20:40 -95.778899 0.0087 BFGS: 482 09:20:40 -95.778943 0.0074 BFGS: 483 09:20:40 -95.778967 0.0054 BFGS: 484 09:20:40 -95.778979 0.0038 BFGS: 485 09:20:40 -95.778989 0.0027 BFGS: 486 09:20:40 -95.778997 0.0022 BFGS: 487 09:20:40 -95.779000 0.0015 BFGS: 488 09:20:40 -95.779001 0.0010 BFGS: 489 09:20:40 -95.779001 0.0008 BFGS: 490 09:20:40 -95.779002 0.0008 BFGS: 491 09:20:40 -95.779003 0.0007 BFGS: 492 09:20:40 -95.779003 0.0005 BFGS: 493 09:20:40 -95.779003 0.0004 BFGS: 494 09:20:40 -95.779003 0.0003 BFGS: 495 09:20:40 -95.779003 0.0003 BFGS: 496 09:20:40 -95.779004 0.0003 BFGS: 497 09:20:40 -95.779004 0.0002 BFGS: 498 09:20:40 -95.779004 0.0002 BFGS: 499 09:20:40 -95.779004 0.0002 BFGS: 500 09:20:40 -95.779004 0.0001 BFGS: 501 09:20:40 -95.779004 0.0000 BFGS: 502 09:20:40 -95.779004 0.0000 BFGS: 503 09:20:40 -95.779004 0.0000 BFGS: 504 09:20:40 -95.779004 0.0000 BFGS: 505 09:20:40 -95.779004 0.0000 BFGS: 506 09:20:40 -95.779004 0.0000 BFGS: 507 09:20:40 -95.779004 0.0000 BFGS: 508 09:20:40 -95.779004 0.0000 BFGS: 509 09:20:40 -95.779004 0.0000 BFGS: 510 09:20:40 -95.779004 0.0000 BFGS: 511 09:20:40 -95.779004 0.0000 BFGS: 512 09:20:40 -95.779004 0.0000 BFGS: 513 09:20:40 -95.779004 0.0000 BFGS: 514 09:20:40 -95.779004 0.0000 BFGS: 515 09:20:40 -95.779004 0.0000 BFGS: 516 09:20:40 -95.779004 0.0000 BFGS: 517 09:20:40 -95.779004 0.0000 BFGS: 518 09:20:40 -95.779004 0.0000 BFGS: 519 09:20:40 -95.779004 0.0000 BFGS: 520 09:20:40 -95.779004 0.0000 BFGS: 521 09:20:40 -95.779004 0.0000 BFGS: 522 09:20:40 -95.779004 0.0000 BFGS: 523 09:20:40 -95.779004 0.0000 BFGS: 524 09:20:40 -95.779004 0.0000 BFGS: 525 09:20:40 -95.779004 0.0000 BFGS: 526 09:20:40 -95.779004 0.0000 BFGS: 527 09:20:40 -95.779004 0.0000 BFGS: 528 09:20:40 -95.779004 0.0000 BFGS: 529 09:20:40 -95.779004 0.0000 Minimization converged after 529 steps. Maximum force component: 4.390052075099881e-09 eV/Angstrom Maximum stress component: 2.313246715889305e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', '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 = [[1.50224738e-32 0.00000000e+00 1.56322944e-32] [6.56863011e-17 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.79079823e-01 2.50000000e-01] [5.00000000e-01 3.79079823e-01 2.50000000e-01] [2.36434110e-15 1.20920177e-01 7.50000000e-01] [5.00000000e-01 6.20920177e-01 7.50000000e-01] [2.56642659e-01 9.98067652e-01 7.57442432e-01] [7.43357341e-01 9.98067652e-01 7.42557568e-01] [7.56642659e-01 4.98067652e-01 7.57442432e-01] [2.43357341e-01 4.98067652e-01 7.42557568e-01] [7.43357341e-01 1.93234780e-03 2.42557568e-01] [2.56642659e-01 1.93234780e-03 2.57442432e-01] [2.43357341e-01 5.01932348e-01 2.42557568e-01] [7.56642659e-01 5.01932348e-01 2.57442432e-01] [7.49007917e-01 2.46705496e-01 7.50223849e-01] [2.50992083e-01 2.46705496e-01 7.49776151e-01] [2.49007917e-01 7.46705496e-01 7.50223849e-01] [7.50992083e-01 7.46705496e-01 7.49776151e-01] [2.50992083e-01 7.53294504e-01 2.49776151e-01] [7.49007917e-01 7.53294504e-01 2.50223849e-01] [7.50992083e-01 2.53294504e-01 2.49776151e-01] [2.49007917e-01 2.53294504e-01 2.50223849e-01] [2.54441031e-01 1.28234145e-01 4.93252100e-03] [7.45558969e-01 1.28234145e-01 4.95067479e-01] [7.54441031e-01 6.28234145e-01 4.93252100e-03] [2.45558969e-01 6.28234145e-01 4.95067479e-01] [7.45558969e-01 8.71765855e-01 9.95067479e-01] [2.54441031e-01 8.71765855e-01 5.04932521e-01] [2.45558969e-01 3.71765855e-01 9.95067479e-01] [7.54441031e-01 3.71765855e-01 5.04932521e-01] [7.46728721e-01 3.77231963e-01 2.12117503e-03] [2.53271279e-01 3.77231963e-01 4.97878825e-01] [2.46728721e-01 8.77231963e-01 2.12117503e-03] [7.53271279e-01 8.77231963e-01 4.97878825e-01] [2.53271279e-01 6.22768037e-01 9.97878825e-01] [7.46728721e-01 6.22768037e-01 5.02121175e-01] [7.53271279e-01 1.22768037e-01 9.97878825e-01] [2.46728721e-01 1.22768037e-01 5.02121175e-01]] cellpar = Cell([[6.7607583673755585, 4.25651204283483e-18, 0.04572562437363615], [2.044912267085982e-17, 13.530380202422872, -9.388311644885273e-18], [-6.685052578170928, -9.003861452215532e-18, 9.409503131802992]]) forces = [[ 9.17593734e-31 5.18605578e-49 1.22744423e-31] [-1.33332449e-30 -8.39448986e-49 -9.01778936e-33] [ 4.15730758e-31 6.67099248e-31 -1.13726633e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.90958213e-27 -1.26349539e-09 8.76700309e-28] [-1.90958213e-27 -1.26349539e-09 8.76700309e-28] [ 1.90933307e-27 1.26349539e-09 -8.76585455e-28] [ 1.90949973e-27 1.26349539e-09 -8.76584328e-28] [ 6.31971203e-10 -3.01788726e-09 2.79648676e-09] [-6.31971203e-10 -3.01788726e-09 -2.79648676e-09] [ 6.31971203e-10 -3.01788726e-09 2.79648676e-09] [-6.31971203e-10 -3.01788726e-09 -2.79648676e-09] [-6.31971203e-10 3.01788726e-09 -2.79648676e-09] [ 6.31971203e-10 3.01788726e-09 2.79648676e-09] [-6.31971203e-10 3.01788726e-09 -2.79648676e-09] [ 6.31971203e-10 3.01788726e-09 2.79648676e-09] [ 1.75947594e-09 2.75754594e-09 -2.23822550e-10] [-1.75947594e-09 2.75754594e-09 2.23822550e-10] [ 1.75947594e-09 2.75754594e-09 -2.23822550e-10] [-1.75947594e-09 2.75754594e-09 2.23822550e-10] [-1.75947594e-09 -2.75754594e-09 2.23822550e-10] [ 1.75947594e-09 -2.75754594e-09 -2.23822550e-10] [-1.75947594e-09 -2.75754594e-09 2.23822550e-10] [ 1.75947594e-09 -2.75754594e-09 -2.23822550e-10] [ 4.39005208e-09 -4.30658539e-09 8.47191643e-10] [-4.39005208e-09 -4.30658539e-09 -8.47191643e-10] [ 4.39005208e-09 -4.30658539e-09 8.47191643e-10] [-4.39005208e-09 -4.30658539e-09 -8.47191643e-10] [-4.39005208e-09 4.30658539e-09 -8.47191643e-10] [ 4.39005208e-09 4.30658539e-09 8.47191643e-10] [-4.39005208e-09 4.30658539e-09 -8.47191643e-10] [ 4.39005208e-09 4.30658539e-09 8.47191643e-10] [ 4.34034030e-09 4.38264219e-09 -2.67775139e-09] [-4.34034030e-09 4.38264219e-09 2.67775139e-09] [ 4.34034030e-09 4.38264219e-09 -2.67775139e-09] [-4.34034030e-09 4.38264219e-09 2.67775139e-09] [-4.34034030e-09 -4.38264219e-09 2.67775139e-09] [ 4.34034030e-09 -4.38264219e-09 -2.67775139e-09] [-4.34034030e-09 -4.38264219e-09 2.67775139e-09] [ 4.34034030e-09 -4.38264219e-09 -2.67775139e-09]] stress = [-1.58270074e-11 1.20980005e-12 2.31324672e-11 3.58778614e-29 -1.30191041e-11 2.12057967e-29] energy per atom = -2.3944750911973416 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0