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 17:47:37 2.486034 8.546636 BFGS: 1 17:47:38 -8.311387 7.303411 BFGS: 2 17:47:38 -15.639219 7.195543 BFGS: 3 17:47:38 -20.100631 7.167701 BFGS: 4 17:47:38 -23.034646 7.153852 BFGS: 5 17:47:38 -25.164035 7.132665 BFGS: 6 17:47:38 -26.848952 7.100428 BFGS: 7 17:47:38 -28.269677 7.058315 BFGS: 8 17:47:38 -29.521632 7.008705 BFGS: 9 17:47:38 -30.659031 6.953343 BFGS: 10 17:47:39 -31.714676 6.893469 BFGS: 11 17:47:39 -32.709027 6.830165 BFGS: 12 17:47:39 -33.655858 6.764249 BFGS: 13 17:47:39 -34.564603 6.696447 BFGS: 14 17:47:39 -35.442042 6.627254 BFGS: 15 17:47:39 -36.292971 6.557065 BFGS: 16 17:47:39 -37.120995 6.486208 BFGS: 17 17:47:39 -37.928897 6.414955 BFGS: 18 17:47:40 -38.718864 6.343669 BFGS: 19 17:47:40 -39.492660 6.272546 BFGS: 20 17:47:40 -40.251691 6.201541 BFGS: 21 17:47:40 -40.997114 6.130739 BFGS: 22 17:47:40 -41.729893 6.060299 BFGS: 23 17:47:40 -42.450831 5.990267 BFGS: 24 17:47:40 -43.160609 5.920683 BFGS: 25 17:47:40 -43.859807 5.851657 BFGS: 26 17:47:40 -44.548924 5.783214 BFGS: 27 17:47:40 -45.228387 5.715379 BFGS: 28 17:47:41 -45.898572 5.648189 BFGS: 29 17:47:41 -46.559800 5.581654 BFGS: 30 17:47:41 -47.212360 5.515974 BFGS: 31 17:47:41 -47.856492 5.450998 BFGS: 32 17:47:41 -48.492420 5.386751 BFGS: 33 17:47:41 -49.120340 5.323209 BFGS: 34 17:47:41 -49.740436 5.260409 BFGS: 35 17:47:41 -50.352885 5.198832 BFGS: 36 17:47:42 -50.957802 5.138003 BFGS: 37 17:47:42 -51.555319 5.077895 BFGS: 38 17:47:42 -52.145554 5.018529 BFGS: 39 17:47:42 -52.728609 4.959855 BFGS: 40 17:47:42 -53.304570 4.901903 BFGS: 41 17:47:42 -53.873518 4.844659 BFGS: 42 17:47:42 -54.435523 4.788104 BFGS: 43 17:47:43 -54.990650 4.732251 BFGS: 44 17:47:43 -55.538952 4.677078 BFGS: 45 17:47:43 -56.080477 4.622561 BFGS: 46 17:47:43 -56.615271 4.568731 BFGS: 47 17:47:43 -57.143371 4.515547 BFGS: 48 17:47:43 -57.664811 4.463017 BFGS: 49 17:47:43 -58.179624 4.411121 BFGS: 50 17:47:43 -58.687838 4.359870 BFGS: 51 17:47:43 -59.189481 4.309218 BFGS: 52 17:47:44 -59.684582 4.259213 BFGS: 53 17:47:44 -60.173166 4.209834 BFGS: 54 17:47:44 -60.655262 4.161072 BFGS: 55 17:47:44 -61.130899 4.112928 BFGS: 56 17:47:44 -61.600110 4.065400 BFGS: 57 17:47:44 -62.062929 4.018483 BFGS: 58 17:47:44 -62.519394 3.972170 BFGS: 59 17:47:44 -62.969543 3.926452 BFGS: 60 17:47:45 -63.413418 3.881317 BFGS: 61 17:47:45 -63.851064 3.836775 BFGS: 62 17:47:46 -64.282525 3.792801 BFGS: 63 17:47:46 -64.707853 3.749402 BFGS: 64 17:47:46 -65.127100 3.706560 BFGS: 65 17:47:46 -65.540320 3.664287 BFGS: 66 17:47:46 -65.947571 3.622534 BFGS: 67 17:47:46 -66.348914 3.581334 BFGS: 68 17:47:46 -66.744411 3.540635 BFGS: 69 17:47:47 -67.134132 3.500466 BFGS: 70 17:47:47 -67.518143 3.460802 BFGS: 71 17:47:47 -67.896521 3.421611 BFGS: 72 17:47:48 -68.269338 3.382898 BFGS: 73 17:47:48 -68.636672 3.344660 BFGS: 74 17:47:48 -68.998602 3.306867 BFGS: 75 17:47:48 -69.355206 3.269528 BFGS: 76 17:47:49 -69.706565 3.232629 BFGS: 77 17:47:49 -70.052761 3.196133 BFGS: 78 17:47:49 -70.393878 3.160047 BFGS: 79 17:47:49 -70.730011 3.124343 BFGS: 80 17:47:49 -71.061254 3.089031 BFGS: 81 17:47:49 -71.387701 3.054089 BFGS: 82 17:47:49 -71.709444 3.019506 BFGS: 83 17:47:50 -72.026572 2.985260 BFGS: 84 17:47:50 -72.339174 2.951357 BFGS: 85 17:47:50 -72.647334 2.917765 BFGS: 86 17:47:50 -72.951137 2.884474 BFGS: 87 17:47:51 -73.250660 2.851478 BFGS: 88 17:47:51 -73.545984 2.818766 BFGS: 89 17:47:51 -73.837180 2.786300 BFGS: 90 17:47:51 -74.124320 2.754092 BFGS: 91 17:47:51 -74.407471 2.722104 BFGS: 92 17:47:51 -74.686699 2.690354 BFGS: 93 17:47:51 -74.962064 2.658802 BFGS: 94 17:47:51 -75.233626 2.627464 BFGS: 95 17:47:51 -75.501439 2.596310 BFGS: 96 17:47:52 -75.765555 2.565330 BFGS: 97 17:47:52 -76.026022 2.534500 BFGS: 98 17:47:52 -76.282883 2.503834 BFGS: 99 17:47:53 -76.536178 2.473298 BFGS: 100 17:47:53 -76.785943 2.442879 BFGS: 101 17:47:53 -77.032212 2.412588 BFGS: 102 17:47:53 -77.275012 2.382395 BFGS: 103 17:47:53 -77.514371 2.352282 BFGS: 104 17:47:53 -77.750311 2.322263 BFGS: 105 17:47:53 -77.982855 2.292326 BFGS: 106 17:47:54 -78.212027 2.262448 BFGS: 107 17:47:54 -78.437850 2.232645 BFGS: 108 17:47:54 -78.660344 2.202903 BFGS: 109 17:47:54 -78.879529 2.173203 BFGS: 110 17:47:54 -79.095423 2.143565 BFGS: 111 17:47:54 -79.308041 2.113963 BFGS: 112 17:47:54 -79.517397 2.084391 BFGS: 113 17:47:54 -79.723507 2.054872 BFGS: 114 17:47:54 -79.926381 2.025391 BFGS: 115 17:47:54 -80.126032 1.995952 BFGS: 116 17:47:54 -80.322473 1.966566 BFGS: 117 17:47:54 -80.515718 1.937227 BFGS: 118 17:47:54 -80.705779 1.907943 BFGS: 119 17:47:54 -80.892668 1.878701 BFGS: 120 17:47:54 -81.076398 1.849525 BFGS: 121 17:47:55 -81.256981 1.820396 BFGS: 122 17:47:55 -81.434431 1.791333 BFGS: 123 17:47:55 -81.608762 1.762337 BFGS: 124 17:47:55 -81.779987 1.733398 BFGS: 125 17:47:55 -81.948123 1.704545 BFGS: 126 17:47:55 -82.113184 1.675782 BFGS: 127 17:47:55 -82.275189 1.647096 BFGS: 128 17:47:55 -82.434155 1.618498 BFGS: 129 17:47:55 -82.590102 1.590018 BFGS: 130 17:47:55 -82.743051 1.561625 BFGS: 131 17:47:55 -82.893021 1.533341 BFGS: 132 17:47:55 -83.040036 1.505186 BFGS: 133 17:47:55 -83.184119 1.477150 BFGS: 134 17:47:55 -83.325294 1.449241 BFGS: 135 17:47:56 -83.463588 1.421478 BFGS: 136 17:47:56 -83.599026 1.393862 BFGS: 137 17:47:56 -83.731636 1.366383 BFGS: 138 17:47:56 -83.861448 1.339078 BFGS: 139 17:47:56 -83.988490 1.311924 BFGS: 140 17:47:56 -84.112795 1.284959 BFGS: 141 17:47:56 -84.234393 1.258158 BFGS: 142 17:47:56 -84.353318 1.231549 BFGS: 143 17:47:56 -84.469603 1.205140 BFGS: 144 17:47:56 -84.583283 1.178936 BFGS: 145 17:47:56 -84.694393 1.152931 BFGS: 146 17:47:56 -84.802969 1.127138 BFGS: 147 17:47:56 -84.909049 1.101555 BFGS: 148 17:47:56 -85.012669 1.076225 BFGS: 149 17:47:57 -85.113870 1.051120 BFGS: 150 17:47:57 -85.212689 1.026249 BFGS: 151 17:47:57 -85.309167 1.001627 BFGS: 152 17:47:57 -85.403345 0.977270 BFGS: 153 17:47:57 -85.495264 0.953162 BFGS: 154 17:47:57 -85.584965 0.929326 BFGS: 155 17:47:57 -85.672491 0.905758 BFGS: 156 17:47:57 -85.757883 0.882459 BFGS: 157 17:47:57 -85.841185 0.859445 BFGS: 158 17:47:57 -85.922438 0.836691 BFGS: 159 17:47:57 -86.001686 0.814223 BFGS: 160 17:47:57 -86.078971 0.792029 BFGS: 161 17:47:57 -86.154336 0.770119 BFGS: 162 17:47:57 -86.227824 0.748483 BFGS: 163 17:47:57 -86.299480 0.745750 BFGS: 164 17:47:57 -86.369346 0.757588 BFGS: 165 17:47:57 -86.437467 0.769272 BFGS: 166 17:47:57 -86.503888 0.780775 BFGS: 167 17:47:57 -86.568652 0.792126 BFGS: 168 17:47:57 -86.631808 0.803305 BFGS: 169 17:47:57 -86.693399 0.814327 BFGS: 170 17:47:58 -86.753474 0.825179 BFGS: 171 17:47:58 -86.812079 0.835886 BFGS: 172 17:47:58 -86.869264 0.846431 BFGS: 173 17:47:58 -86.925077 0.856808 BFGS: 174 17:47:58 -86.979568 0.867030 BFGS: 175 17:47:58 -87.032788 0.877094 BFGS: 176 17:47:58 -87.084788 0.887006 BFGS: 177 17:47:58 -87.135620 0.896756 BFGS: 178 17:47:58 -87.185334 0.906358 BFGS: 179 17:47:58 -87.233980 0.915817 BFGS: 180 17:47:58 -87.281608 0.925136 BFGS: 181 17:47:58 -87.328267 0.934320 BFGS: 182 17:47:58 -87.374005 0.943364 BFGS: 183 17:47:58 -87.418871 0.952274 BFGS: 184 17:47:58 -87.462911 0.961054 BFGS: 185 17:47:58 -87.506172 0.969708 BFGS: 186 17:47:58 -87.548699 0.978236 BFGS: 187 17:47:58 -87.590537 0.986648 BFGS: 188 17:47:58 -87.631731 0.994924 BFGS: 189 17:47:59 -87.672322 1.003087 BFGS: 190 17:47:59 -87.712354 1.011131 BFGS: 191 17:47:59 -87.751866 1.019056 BFGS: 192 17:47:59 -87.790899 1.026855 BFGS: 193 17:47:59 -87.829490 1.034554 BFGS: 194 17:47:59 -87.867678 1.042129 BFGS: 195 17:47:59 -87.905498 1.049583 BFGS: 196 17:47:59 -87.942985 1.056918 BFGS: 197 17:47:59 -87.980173 1.064129 BFGS: 198 17:47:59 -88.017094 1.071231 BFGS: 199 17:47:59 -88.053779 1.078205 BFGS: 200 17:47:59 -88.090257 1.085066 BFGS: 201 17:47:59 -88.126556 1.091796 BFGS: 202 17:47:59 -88.162702 1.098426 BFGS: 203 17:47:59 -88.198718 1.104931 BFGS: 204 17:47:59 -88.234626 1.111327 BFGS: 205 17:47:59 -88.270449 1.117609 BFGS: 206 17:47:59 -88.306204 1.123789 BFGS: 207 17:47:59 -88.341910 1.129844 BFGS: 208 17:47:59 -88.377583 1.135790 BFGS: 209 17:47:59 -88.413239 1.141613 BFGS: 210 17:47:59 -88.448890 1.147323 BFGS: 211 17:47:59 -88.484552 1.152921 BFGS: 212 17:47:59 -88.520234 1.158394 BFGS: 213 17:47:59 -88.555948 1.163756 BFGS: 214 17:47:59 -88.591705 1.169001 BFGS: 215 17:47:59 -88.627515 1.174117 BFGS: 216 17:47:59 -88.663386 1.179115 BFGS: 217 17:47:59 -88.699326 1.183997 BFGS: 218 17:47:59 -88.735343 1.188752 BFGS: 219 17:47:59 -88.771446 1.193382 BFGS: 220 17:47:59 -88.807642 1.197900 BFGS: 221 17:47:59 -88.843939 1.202286 BFGS: 222 17:47:59 -88.880342 1.206538 BFGS: 223 17:47:59 -88.916860 1.210646 BFGS: 224 17:47:59 -88.953499 1.214619 BFGS: 225 17:47:59 -88.990265 1.218461 BFGS: 226 17:47:59 -89.027166 1.222152 BFGS: 227 17:47:59 -89.064208 1.225697 BFGS: 228 17:47:59 -89.101397 1.229094 BFGS: 229 17:47:59 -89.138739 1.232331 BFGS: 230 17:47:59 -89.176244 1.235414 BFGS: 231 17:47:59 -89.213916 1.238335 BFGS: 232 17:47:59 -89.251763 1.241099 BFGS: 233 17:47:59 -89.289791 1.243685 BFGS: 234 17:47:59 -89.328009 1.246113 BFGS: 235 17:48:00 -89.366422 1.248377 BFGS: 236 17:48:00 -89.405038 1.250451 BFGS: 237 17:48:00 -89.443863 1.252366 BFGS: 238 17:48:00 -89.482906 1.254096 BFGS: 239 17:48:00 -89.522172 1.255641 BFGS: 240 17:48:00 -89.561668 1.257018 BFGS: 241 17:48:00 -89.601400 1.258205 BFGS: 242 17:48:00 -89.641375 1.259211 BFGS: 243 17:48:00 -89.681597 1.260051 BFGS: 244 17:48:00 -89.722072 1.260694 BFGS: 245 17:48:00 -89.762805 1.261165 BFGS: 246 17:48:00 -89.803801 1.261450 BFGS: 247 17:48:00 -89.845064 1.261567 BFGS: 248 17:48:00 -89.886461 1.261485 BFGS: 249 17:48:00 -89.927691 1.261235 BFGS: 250 17:48:00 -89.968761 1.260808 BFGS: 251 17:48:00 -90.009679 1.260217 BFGS: 252 17:48:00 -90.050452 1.259461 BFGS: 253 17:48:00 -90.091087 1.258555 BFGS: 254 17:48:00 -90.131590 1.257501 BFGS: 255 17:48:00 -90.171969 1.256300 BFGS: 256 17:48:00 -90.212228 1.254954 BFGS: 257 17:48:00 -90.252371 1.253466 BFGS: 258 17:48:00 -90.292405 1.251829 BFGS: 259 17:48:00 -90.332333 1.250063 BFGS: 260 17:48:00 -90.372158 1.248156 BFGS: 261 17:48:00 -90.411885 1.246109 BFGS: 262 17:48:00 -90.451516 1.243928 BFGS: 263 17:48:00 -90.491056 1.241617 BFGS: 264 17:48:00 -90.530507 1.239163 BFGS: 265 17:48:00 -90.569871 1.236573 BFGS: 266 17:48:00 -90.609151 1.233850 BFGS: 267 17:48:01 -90.648350 1.230993 BFGS: 268 17:48:01 -90.687471 1.228004 BFGS: 269 17:48:01 -90.726515 1.224870 BFGS: 270 17:48:01 -90.765486 1.221594 BFGS: 271 17:48:01 -90.804387 1.218187 BFGS: 272 17:48:01 -90.843219 1.214644 BFGS: 273 17:48:01 -90.881987 1.210960 BFGS: 274 17:48:01 -90.920692 1.207146 BFGS: 275 17:48:01 -90.959337 1.203178 BFGS: 276 17:48:01 -90.997925 1.199080 BFGS: 277 17:48:01 -91.036459 1.194842 BFGS: 278 17:48:01 -91.074941 1.190469 BFGS: 279 17:48:01 -91.113374 1.185952 BFGS: 280 17:48:01 -91.151760 1.181299 BFGS: 281 17:48:01 -91.190100 1.176503 BFGS: 282 17:48:01 -91.228396 1.171582 BFGS: 283 17:48:01 -91.266650 1.166509 BFGS: 284 17:48:01 -91.304863 1.161305 BFGS: 285 17:48:01 -91.343037 1.155951 BFGS: 286 17:48:01 -91.381173 1.150470 BFGS: 287 17:48:01 -91.419273 1.144850 BFGS: 288 17:48:01 -91.457338 1.139083 BFGS: 289 17:48:01 -91.495369 1.133181 BFGS: 290 17:48:01 -91.533367 1.127143 BFGS: 291 17:48:01 -91.571334 1.120961 BFGS: 292 17:48:01 -91.609272 1.114643 BFGS: 293 17:48:01 -91.647181 1.108176 BFGS: 294 17:48:01 -91.685062 1.101582 BFGS: 295 17:48:01 -91.722917 1.094839 BFGS: 296 17:48:01 -91.760749 1.087958 BFGS: 297 17:48:01 -91.798556 1.080945 BFGS: 298 17:48:01 -91.836342 1.073770 BFGS: 299 17:48:01 -91.874109 1.066463 BFGS: 300 17:48:01 -91.911856 1.059021 BFGS: 301 17:48:01 -91.949587 1.051439 BFGS: 302 17:48:01 -91.987303 1.043709 BFGS: 303 17:48:01 -92.025006 1.035801 BFGS: 304 17:48:01 -92.062696 1.027729 BFGS: 305 17:48:01 -92.100378 1.019488 BFGS: 306 17:48:01 -92.138051 1.011092 BFGS: 307 17:48:01 -92.175720 1.002512 BFGS: 308 17:48:01 -92.213386 0.993795 BFGS: 309 17:48:01 -92.251052 0.984906 BFGS: 310 17:48:01 -92.288720 0.975860 BFGS: 311 17:48:01 -92.326393 0.966647 BFGS: 312 17:48:01 -92.364072 0.957279 BFGS: 313 17:48:01 -92.401762 0.947757 BFGS: 314 17:48:01 -92.439464 0.938075 BFGS: 315 17:48:01 -92.477180 0.928237 BFGS: 316 17:48:01 -92.514915 0.918247 BFGS: 317 17:48:01 -92.552670 0.908111 BFGS: 318 17:48:01 -92.590447 0.897813 BFGS: 319 17:48:01 -92.628251 0.887380 BFGS: 320 17:48:01 -92.666083 0.876797 BFGS: 321 17:48:01 -92.703946 0.866080 BFGS: 322 17:48:01 -92.741843 0.855220 BFGS: 323 17:48:01 -92.779776 0.844233 BFGS: 324 17:48:01 -92.817748 0.833126 BFGS: 325 17:48:01 -92.855761 0.821888 BFGS: 326 17:48:01 -92.893816 0.810537 BFGS: 327 17:48:01 -92.931915 0.799081 BFGS: 328 17:48:01 -92.970062 0.787525 BFGS: 329 17:48:02 -93.008255 0.775880 BFGS: 330 17:48:02 -93.046497 0.764146 BFGS: 331 17:48:02 -93.084788 0.752334 BFGS: 332 17:48:02 -93.123129 0.740456 BFGS: 333 17:48:02 -93.161519 0.728510 BFGS: 334 17:48:02 -93.199958 0.716519 BFGS: 335 17:48:02 -93.238445 0.704477 BFGS: 336 17:48:02 -93.276978 0.692381 BFGS: 337 17:48:02 -93.315556 0.680257 BFGS: 338 17:48:02 -93.354178 0.668109 BFGS: 339 17:48:02 -93.392838 0.655931 BFGS: 340 17:48:02 -93.431536 0.643749 BFGS: 341 17:48:02 -93.470266 0.631550 BFGS: 342 17:48:02 -93.509024 0.619358 BFGS: 343 17:48:02 -93.547806 0.607151 BFGS: 344 17:48:02 -93.586606 0.594963 BFGS: 345 17:48:02 -93.625419 0.582810 BFGS: 346 17:48:02 -93.664237 0.570660 BFGS: 347 17:48:02 -93.703053 0.558548 BFGS: 348 17:48:02 -93.741859 0.546480 BFGS: 349 17:48:02 -93.780648 0.534469 BFGS: 350 17:48:02 -93.819410 0.526552 BFGS: 351 17:48:02 -93.858136 0.525584 BFGS: 352 17:48:02 -93.896813 0.524609 BFGS: 353 17:48:02 -93.935430 0.523619 BFGS: 354 17:48:02 -93.973975 0.522624 BFGS: 355 17:48:02 -94.012432 0.521622 BFGS: 356 17:48:02 -94.050786 0.520609 BFGS: 357 17:48:02 -94.089021 0.519585 BFGS: 358 17:48:02 -94.127119 0.518547 BFGS: 359 17:48:02 -94.165062 0.517513 BFGS: 360 17:48:02 -94.202830 0.516465 BFGS: 361 17:48:02 -94.240404 0.515409 BFGS: 362 17:48:02 -94.277762 0.514340 BFGS: 363 17:48:02 -94.314882 0.513278 BFGS: 364 17:48:02 -94.351743 0.512196 BFGS: 365 17:48:02 -94.388319 0.511103 BFGS: 366 17:48:02 -94.424585 0.510010 BFGS: 367 17:48:02 -94.460518 0.508905 BFGS: 368 17:48:02 -94.496092 0.507786 BFGS: 369 17:48:02 -94.531278 0.506650 BFGS: 370 17:48:02 -94.566051 0.505507 BFGS: 371 17:48:02 -94.600380 0.504337 BFGS: 372 17:48:02 -94.634237 0.503139 BFGS: 373 17:48:02 -94.667590 0.501907 BFGS: 374 17:48:02 -94.700406 0.500622 BFGS: 375 17:48:02 -94.732647 0.499299 BFGS: 376 17:48:02 -94.764279 0.497923 BFGS: 377 17:48:02 -94.795263 0.496481 BFGS: 378 17:48:02 -94.825560 0.494974 BFGS: 379 17:48:02 -94.855130 0.493397 BFGS: 380 17:48:02 -94.883931 0.491738 BFGS: 381 17:48:02 -94.911922 0.489999 BFGS: 382 17:48:02 -94.939060 0.488158 BFGS: 383 17:48:02 -94.965303 0.486203 BFGS: 384 17:48:02 -94.990607 0.484137 BFGS: 385 17:48:02 -95.014931 0.481903 BFGS: 386 17:48:02 -95.038237 0.479534 BFGS: 387 17:48:03 -95.060493 0.476989 BFGS: 388 17:48:03 -95.080968 0.474339 BFGS: 389 17:48:03 -95.099264 0.471606 BFGS: 390 17:48:03 -95.115652 0.468761 BFGS: 391 17:48:03 -95.130430 0.465732 BFGS: 392 17:48:03 -95.143921 0.462457 BFGS: 393 17:48:03 -95.156460 0.458851 BFGS: 394 17:48:03 -95.168388 0.454881 BFGS: 395 17:48:03 -95.180029 0.450454 BFGS: 396 17:48:03 -95.191672 0.445516 BFGS: 397 17:48:03 -95.203556 0.440059 BFGS: 398 17:48:03 -95.215865 0.434051 BFGS: 399 17:48:03 -95.228728 0.427467 BFGS: 400 17:48:03 -95.242228 0.420350 BFGS: 401 17:48:03 -95.256404 0.412674 BFGS: 402 17:48:03 -95.271265 0.404482 BFGS: 403 17:48:03 -95.286796 0.395776 BFGS: 404 17:48:03 -95.302962 0.386590 BFGS: 405 17:48:03 -95.319709 0.376914 BFGS: 406 17:48:03 -95.336972 0.366789 BFGS: 407 17:48:03 -95.353957 0.356660 BFGS: 408 17:48:03 -95.370392 0.346688 BFGS: 409 17:48:03 -95.386343 0.336833 BFGS: 410 17:48:03 -95.401858 0.327076 BFGS: 411 17:48:03 -95.416974 0.317384 BFGS: 412 17:48:03 -95.431717 0.307713 BFGS: 413 17:48:03 -95.446110 0.298067 BFGS: 414 17:48:03 -95.460168 0.288411 BFGS: 415 17:48:03 -95.473908 0.278728 BFGS: 416 17:48:03 -95.487342 0.269025 BFGS: 417 17:48:03 -95.500479 0.259269 BFGS: 418 17:48:03 -95.513332 0.249447 BFGS: 419 17:48:03 -95.525909 0.239561 BFGS: 420 17:48:03 -95.538222 0.229589 BFGS: 421 17:48:03 -95.550281 0.219531 BFGS: 422 17:48:03 -95.562093 0.209339 BFGS: 423 17:48:03 -95.573672 0.199007 BFGS: 424 17:48:03 -95.585029 0.188496 BFGS: 425 17:48:03 -95.596179 0.177779 BFGS: 426 17:48:03 -95.607141 0.166810 BFGS: 427 17:48:03 -95.617940 0.155529 BFGS: 428 17:48:03 -95.628610 0.143909 BFGS: 429 17:48:03 -95.639195 0.131843 BFGS: 430 17:48:03 -95.649759 0.125099 BFGS: 431 17:48:03 -95.660386 0.136954 BFGS: 432 17:48:03 -95.670669 0.148955 BFGS: 433 17:48:03 -95.680286 0.159328 BFGS: 434 17:48:03 -95.689453 0.167066 BFGS: 435 17:48:03 -95.698377 0.171259 BFGS: 436 17:48:03 -95.707230 0.171081 BFGS: 437 17:48:03 -95.716114 0.165879 BFGS: 438 17:48:03 -95.725031 0.155026 BFGS: 439 17:48:03 -95.733116 0.139711 BFGS: 440 17:48:03 -95.739613 0.123163 BFGS: 441 17:48:03 -95.745091 0.106014 BFGS: 442 17:48:03 -95.749821 0.088588 BFGS: 443 17:48:03 -95.753929 0.071106 BFGS: 444 17:48:03 -95.757472 0.066718 BFGS: 445 17:48:03 -95.760476 0.062890 BFGS: 446 17:48:03 -95.762960 0.057749 BFGS: 447 17:48:04 -95.764955 0.051054 BFGS: 448 17:48:04 -95.766564 0.042174 BFGS: 449 17:48:04 -95.767851 0.045296 BFGS: 450 17:48:04 -95.769564 0.047550 BFGS: 451 17:48:04 -95.771865 0.045587 BFGS: 452 17:48:04 -95.773438 0.040388 BFGS: 453 17:48:04 -95.774247 0.034556 BFGS: 454 17:48:04 -95.774740 0.029939 BFGS: 455 17:48:04 -95.775275 0.030435 BFGS: 456 17:48:04 -95.775867 0.030436 BFGS: 457 17:48:04 -95.776451 0.027222 BFGS: 458 17:48:04 -95.776931 0.021926 BFGS: 459 17:48:04 -95.777252 0.020658 BFGS: 460 17:48:04 -95.777450 0.017244 BFGS: 461 17:48:04 -95.777606 0.016496 BFGS: 462 17:48:04 -95.777756 0.015899 BFGS: 463 17:48:04 -95.777880 0.014965 BFGS: 464 17:48:04 -95.777955 0.014100 BFGS: 465 17:48:04 -95.777994 0.013466 BFGS: 466 17:48:04 -95.778026 0.012762 BFGS: 467 17:48:04 -95.778059 0.012590 BFGS: 468 17:48:04 -95.778088 0.013177 BFGS: 469 17:48:04 -95.778112 0.013753 BFGS: 470 17:48:04 -95.778142 0.014258 BFGS: 471 17:48:04 -95.778195 0.014681 BFGS: 472 17:48:04 -95.778282 0.014684 BFGS: 473 17:48:04 -95.778394 0.013759 BFGS: 474 17:48:04 -95.778494 0.014727 BFGS: 475 17:48:04 -95.778569 0.014761 BFGS: 476 17:48:04 -95.778635 0.012970 BFGS: 477 17:48:04 -95.778702 0.010652 BFGS: 478 17:48:04 -95.778759 0.009923 BFGS: 479 17:48:04 -95.778804 0.011326 BFGS: 480 17:48:04 -95.778849 0.010112 BFGS: 481 17:48:04 -95.778899 0.008705 BFGS: 482 17:48:04 -95.778943 0.007362 BFGS: 483 17:48:04 -95.778967 0.005394 BFGS: 484 17:48:04 -95.778979 0.003800 BFGS: 485 17:48:04 -95.778989 0.002677 BFGS: 486 17:48:04 -95.778997 0.002232 BFGS: 487 17:48:04 -95.779000 0.001459 BFGS: 488 17:48:04 -95.779001 0.001012 BFGS: 489 17:48:04 -95.779001 0.000789 BFGS: 490 17:48:04 -95.779002 0.000750 BFGS: 491 17:48:04 -95.779003 0.000672 BFGS: 492 17:48:04 -95.779003 0.000487 BFGS: 493 17:48:04 -95.779003 0.000390 BFGS: 494 17:48:04 -95.779003 0.000305 BFGS: 495 17:48:04 -95.779003 0.000295 BFGS: 496 17:48:04 -95.779004 0.000278 BFGS: 497 17:48:04 -95.779004 0.000214 BFGS: 498 17:48:05 -95.779004 0.000211 BFGS: 499 17:48:05 -95.779004 0.000184 BFGS: 500 17:48:05 -95.779004 0.000105 BFGS: 501 17:48:05 -95.779004 0.000045 BFGS: 502 17:48:05 -95.779004 0.000026 BFGS: 503 17:48:05 -95.779004 0.000022 BFGS: 504 17:48:05 -95.779004 0.000018 BFGS: 505 17:48:05 -95.779004 0.000016 BFGS: 506 17:48:05 -95.779004 0.000015 BFGS: 507 17:48:05 -95.779004 0.000012 BFGS: 508 17:48:05 -95.779004 0.000007 BFGS: 509 17:48:05 -95.779004 0.000004 BFGS: 510 17:48:05 -95.779004 0.000002 BFGS: 511 17:48:05 -95.779004 0.000001 BFGS: 512 17:48:05 -95.779004 0.000001 BFGS: 513 17:48:05 -95.779004 0.000001 BFGS: 514 17:48:05 -95.779004 0.000001 BFGS: 515 17:48:05 -95.779004 0.000000 BFGS: 516 17:48:05 -95.779004 0.000000 BFGS: 517 17:48:05 -95.779004 0.000000 BFGS: 518 17:48:05 -95.779004 0.000000 BFGS: 519 17:48:05 -95.779004 0.000000 BFGS: 520 17:48:05 -95.779004 0.000000 BFGS: 521 17:48:05 -95.779004 0.000000 BFGS: 522 17:48:05 -95.779004 0.000000 BFGS: 523 17:48:05 -95.779004 0.000000 BFGS: 524 17:48:05 -95.779004 0.000000 BFGS: 525 17:48:05 -95.779004 0.000000 BFGS: 526 17:48:05 -95.779004 0.000000 BFGS: 527 17:48:05 -95.779004 0.000000 BFGS: 528 17:48:05 -95.779004 0.000000 BFGS: 529 17:48:05 -95.779004 0.000000 Minimization converged after 529 steps. Maximum force component: 4.3900710862597155e-09 eV/Angstrom Maximum stress component: 2.313198449574801e-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 = [[5.35176986e-32 0.00000000e+00 2.54209159e-32] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 8.79079823e-01 2.50000000e-01] [5.00000000e-01 3.79079823e-01 2.50000000e-01] [1.00000000e+00 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, 2.8207852953081848e-18, 0.04572562437249528], [1.893138552094401e-17, 13.530380202422872, -4.661229698207793e-19], [-6.685052578169331, -7.1972688906206e-18, 9.40950313180412]]) forces = [[-1.98505640e-30 -6.67099248e-31 1.85118839e-30] [-1.33332449e-30 -6.67099248e-31 -9.01778936e-33] [ 9.99993369e-31 6.67099248e-31 6.76334202e-33] [-1.32585932e-30 6.67099248e-31 9.23339750e-31] [-1.76784559e-27 -1.26349035e-09 4.35273708e-29] [-1.76784559e-27 -1.26349035e-09 4.35273708e-29] [ 1.76817519e-27 1.26349035e-09 -4.39912951e-29] [ 1.76743453e-27 1.26349035e-09 -4.28309207e-29] [ 6.31973527e-10 -3.01788611e-09 2.79649194e-09] [-6.31973527e-10 -3.01788611e-09 -2.79649194e-09] [ 6.31973527e-10 -3.01788611e-09 2.79649194e-09] [-6.31973527e-10 -3.01788611e-09 -2.79649194e-09] [-6.31973527e-10 3.01788611e-09 -2.79649194e-09] [ 6.31973527e-10 3.01788611e-09 2.79649194e-09] [-6.31973527e-10 3.01788611e-09 -2.79649194e-09] [ 6.31973527e-10 3.01788611e-09 2.79649194e-09] [ 1.75947269e-09 2.75754838e-09 -2.23825335e-10] [-1.75947269e-09 2.75754838e-09 2.23825335e-10] [ 1.75947269e-09 2.75754838e-09 -2.23825335e-10] [-1.75947269e-09 2.75754838e-09 2.23825335e-10] [-1.75947269e-09 -2.75754838e-09 2.23825335e-10] [ 1.75947269e-09 -2.75754838e-09 -2.23825335e-10] [-1.75947269e-09 -2.75754838e-09 2.23825335e-10] [ 1.75947269e-09 -2.75754838e-09 -2.23825335e-10] [ 4.39007109e-09 -4.30657778e-09 8.47191721e-10] [-4.39007109e-09 -4.30657778e-09 -8.47191721e-10] [ 4.39007109e-09 -4.30657778e-09 8.47191721e-10] [-4.39007109e-09 -4.30657778e-09 -8.47191721e-10] [-4.39007109e-09 4.30657778e-09 -8.47191721e-10] [ 4.39007109e-09 4.30657778e-09 8.47191721e-10] [-4.39007109e-09 4.30657778e-09 -8.47191721e-10] [ 4.39007109e-09 4.30657778e-09 8.47191721e-10] [ 4.34035928e-09 4.38263700e-09 -2.67775169e-09] [-4.34035928e-09 4.38263700e-09 2.67775169e-09] [ 4.34035928e-09 4.38263700e-09 -2.67775169e-09] [-4.34035928e-09 4.38263700e-09 2.67775169e-09] [-4.34035928e-09 -4.38263700e-09 2.67775169e-09] [ 4.34035928e-09 -4.38263700e-09 -2.67775169e-09] [-4.34035928e-09 -4.38263700e-09 2.67775169e-09] [ 4.34035928e-09 -4.38263700e-09 -2.67775169e-09]] stress = [-1.58280988e-11 1.20941264e-12 2.31319845e-11 3.01757539e-28 -1.30190301e-11 1.96319282e-29] energy per atom = -2.3944750911973367 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0