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 12:49:25 2.486034 8.546636 BFGS: 1 12:49:25 -8.311387 7.303411 BFGS: 2 12:49:25 -15.639219 7.195543 BFGS: 3 12:49:26 -20.100631 7.167701 BFGS: 4 12:49:26 -23.034646 7.153852 BFGS: 5 12:49:26 -25.164035 7.132665 BFGS: 6 12:49:26 -26.848952 7.100428 BFGS: 7 12:49:26 -28.269677 7.058315 BFGS: 8 12:49:26 -29.521632 7.008705 BFGS: 9 12:49:26 -30.659031 6.953343 BFGS: 10 12:49:27 -31.714676 6.893469 BFGS: 11 12:49:27 -32.709027 6.830165 BFGS: 12 12:49:27 -33.655858 6.764249 BFGS: 13 12:49:27 -34.564603 6.696447 BFGS: 14 12:49:27 -35.442042 6.627254 BFGS: 15 12:49:27 -36.292971 6.557065 BFGS: 16 12:49:28 -37.120995 6.486208 BFGS: 17 12:49:28 -37.928897 6.414955 BFGS: 18 12:49:28 -38.718864 6.343669 BFGS: 19 12:49:28 -39.492660 6.272546 BFGS: 20 12:49:28 -40.251691 6.201541 BFGS: 21 12:49:28 -40.997114 6.130739 BFGS: 22 12:49:28 -41.729893 6.060299 BFGS: 23 12:49:29 -42.450831 5.990267 BFGS: 24 12:49:29 -43.160609 5.920683 BFGS: 25 12:49:29 -43.859807 5.851657 BFGS: 26 12:49:29 -44.548924 5.783214 BFGS: 27 12:49:29 -45.228387 5.715379 BFGS: 28 12:49:29 -45.898572 5.648189 BFGS: 29 12:49:29 -46.559800 5.581654 BFGS: 30 12:49:30 -47.212360 5.515974 BFGS: 31 12:49:30 -47.856492 5.450998 BFGS: 32 12:49:30 -48.492420 5.386751 BFGS: 33 12:49:30 -49.120340 5.323209 BFGS: 34 12:49:30 -49.740436 5.260409 BFGS: 35 12:49:30 -50.352885 5.198832 BFGS: 36 12:49:30 -50.957802 5.138003 BFGS: 37 12:49:31 -51.555319 5.077895 BFGS: 38 12:49:31 -52.145554 5.018529 BFGS: 39 12:49:31 -52.728609 4.959855 BFGS: 40 12:49:31 -53.304570 4.901903 BFGS: 41 12:49:31 -53.873518 4.844659 BFGS: 42 12:49:31 -54.435523 4.788104 BFGS: 43 12:49:32 -54.990650 4.732251 BFGS: 44 12:49:32 -55.538952 4.677078 BFGS: 45 12:49:32 -56.080477 4.622561 BFGS: 46 12:49:32 -56.615271 4.568731 BFGS: 47 12:49:32 -57.143371 4.515547 BFGS: 48 12:49:32 -57.664811 4.463017 BFGS: 49 12:49:32 -58.179624 4.411121 BFGS: 50 12:49:33 -58.687838 4.359870 BFGS: 51 12:49:33 -59.189481 4.309218 BFGS: 52 12:49:33 -59.684582 4.259213 BFGS: 53 12:49:33 -60.173166 4.209834 BFGS: 54 12:49:33 -60.655262 4.161072 BFGS: 55 12:49:33 -61.130899 4.112928 BFGS: 56 12:49:33 -61.600110 4.065400 BFGS: 57 12:49:34 -62.062929 4.018483 BFGS: 58 12:49:34 -62.519394 3.972170 BFGS: 59 12:49:34 -62.969543 3.926452 BFGS: 60 12:49:34 -63.413418 3.881317 BFGS: 61 12:49:34 -63.851064 3.836775 BFGS: 62 12:49:34 -64.282525 3.792801 BFGS: 63 12:49:34 -64.707853 3.749402 BFGS: 64 12:49:35 -65.127100 3.706560 BFGS: 65 12:49:35 -65.540320 3.664287 BFGS: 66 12:49:35 -65.947571 3.622534 BFGS: 67 12:49:35 -66.348914 3.581334 BFGS: 68 12:49:35 -66.744411 3.540635 BFGS: 69 12:49:35 -67.134132 3.500466 BFGS: 70 12:49:35 -67.518143 3.460802 BFGS: 71 12:49:36 -67.896521 3.421611 BFGS: 72 12:49:36 -68.269338 3.382898 BFGS: 73 12:49:36 -68.636672 3.344660 BFGS: 74 12:49:36 -68.998602 3.306867 BFGS: 75 12:49:36 -69.355206 3.269528 BFGS: 76 12:49:36 -69.706565 3.232629 BFGS: 77 12:49:36 -70.052761 3.196133 BFGS: 78 12:49:37 -70.393878 3.160047 BFGS: 79 12:49:37 -70.730011 3.124343 BFGS: 80 12:49:37 -71.061254 3.089031 BFGS: 81 12:49:37 -71.387701 3.054089 BFGS: 82 12:49:37 -71.709444 3.019506 BFGS: 83 12:49:37 -72.026572 2.985260 BFGS: 84 12:49:37 -72.339174 2.951357 BFGS: 85 12:49:38 -72.647334 2.917765 BFGS: 86 12:49:38 -72.951137 2.884474 BFGS: 87 12:49:38 -73.250660 2.851478 BFGS: 88 12:49:38 -73.545984 2.818766 BFGS: 89 12:49:38 -73.837180 2.786300 BFGS: 90 12:49:38 -74.124320 2.754092 BFGS: 91 12:49:38 -74.407471 2.722104 BFGS: 92 12:49:39 -74.686699 2.690354 BFGS: 93 12:49:39 -74.962064 2.658802 BFGS: 94 12:49:39 -75.233626 2.627464 BFGS: 95 12:49:39 -75.501439 2.596310 BFGS: 96 12:49:39 -75.765555 2.565330 BFGS: 97 12:49:39 -76.026022 2.534500 BFGS: 98 12:49:39 -76.282883 2.503834 BFGS: 99 12:49:40 -76.536178 2.473298 BFGS: 100 12:49:40 -76.785943 2.442879 BFGS: 101 12:49:40 -77.032212 2.412588 BFGS: 102 12:49:40 -77.275012 2.382395 BFGS: 103 12:49:40 -77.514371 2.352282 BFGS: 104 12:49:40 -77.750311 2.322263 BFGS: 105 12:49:40 -77.982855 2.292326 BFGS: 106 12:49:40 -78.212027 2.262448 BFGS: 107 12:49:41 -78.437850 2.232645 BFGS: 108 12:49:41 -78.660344 2.202903 BFGS: 109 12:49:41 -78.879529 2.173203 BFGS: 110 12:49:41 -79.095423 2.143565 BFGS: 111 12:49:41 -79.308041 2.113963 BFGS: 112 12:49:41 -79.517397 2.084391 BFGS: 113 12:49:41 -79.723507 2.054872 BFGS: 114 12:49:42 -79.926381 2.025391 BFGS: 115 12:49:42 -80.126032 1.995952 BFGS: 116 12:49:42 -80.322473 1.966566 BFGS: 117 12:49:42 -80.515718 1.937227 BFGS: 118 12:49:42 -80.705779 1.907943 BFGS: 119 12:49:42 -80.892668 1.878701 BFGS: 120 12:49:42 -81.076398 1.849525 BFGS: 121 12:49:42 -81.256981 1.820396 BFGS: 122 12:49:42 -81.434431 1.791333 BFGS: 123 12:49:43 -81.608762 1.762337 BFGS: 124 12:49:43 -81.779987 1.733398 BFGS: 125 12:49:43 -81.948123 1.704545 BFGS: 126 12:49:43 -82.113184 1.675782 BFGS: 127 12:49:43 -82.275189 1.647096 BFGS: 128 12:49:43 -82.434155 1.618498 BFGS: 129 12:49:43 -82.590102 1.590018 BFGS: 130 12:49:43 -82.743051 1.561625 BFGS: 131 12:49:44 -82.893021 1.533341 BFGS: 132 12:49:44 -83.040036 1.505186 BFGS: 133 12:49:44 -83.184119 1.477150 BFGS: 134 12:49:44 -83.325294 1.449241 BFGS: 135 12:49:44 -83.463588 1.421478 BFGS: 136 12:49:44 -83.599026 1.393862 BFGS: 137 12:49:44 -83.731636 1.366383 BFGS: 138 12:49:44 -83.861448 1.339078 BFGS: 139 12:49:45 -83.988490 1.311924 BFGS: 140 12:49:45 -84.112795 1.284959 BFGS: 141 12:49:45 -84.234393 1.258158 BFGS: 142 12:49:45 -84.353318 1.231549 BFGS: 143 12:49:45 -84.469603 1.205140 BFGS: 144 12:49:45 -84.583283 1.178936 BFGS: 145 12:49:45 -84.694393 1.152931 BFGS: 146 12:49:46 -84.802969 1.127138 BFGS: 147 12:49:46 -84.909049 1.101555 BFGS: 148 12:49:46 -85.012669 1.076225 BFGS: 149 12:49:46 -85.113870 1.051120 BFGS: 150 12:49:46 -85.212689 1.026249 BFGS: 151 12:49:46 -85.309167 1.001627 BFGS: 152 12:49:46 -85.403345 0.977270 BFGS: 153 12:49:47 -85.495264 0.953162 BFGS: 154 12:49:47 -85.584965 0.929326 BFGS: 155 12:49:47 -85.672491 0.905758 BFGS: 156 12:49:47 -85.757883 0.882459 BFGS: 157 12:49:47 -85.841185 0.859445 BFGS: 158 12:49:47 -85.922438 0.836691 BFGS: 159 12:49:47 -86.001686 0.814223 BFGS: 160 12:49:48 -86.078971 0.792029 BFGS: 161 12:49:48 -86.154336 0.770119 BFGS: 162 12:49:48 -86.227824 0.748483 BFGS: 163 12:49:48 -86.299480 0.745750 BFGS: 164 12:49:48 -86.369346 0.757588 BFGS: 165 12:49:48 -86.437467 0.769272 BFGS: 166 12:49:48 -86.503888 0.780775 BFGS: 167 12:49:48 -86.568652 0.792126 BFGS: 168 12:49:49 -86.631808 0.803305 BFGS: 169 12:49:49 -86.693399 0.814327 BFGS: 170 12:49:49 -86.753474 0.825179 BFGS: 171 12:49:49 -86.812079 0.835886 BFGS: 172 12:49:49 -86.869264 0.846431 BFGS: 173 12:49:49 -86.925077 0.856808 BFGS: 174 12:49:49 -86.979568 0.867030 BFGS: 175 12:49:50 -87.032788 0.877094 BFGS: 176 12:49:50 -87.084788 0.887006 BFGS: 177 12:49:50 -87.135620 0.896756 BFGS: 178 12:49:50 -87.185334 0.906358 BFGS: 179 12:49:50 -87.233980 0.915817 BFGS: 180 12:49:50 -87.281608 0.925136 BFGS: 181 12:49:50 -87.328267 0.934320 BFGS: 182 12:49:51 -87.374005 0.943364 BFGS: 183 12:49:51 -87.418871 0.952274 BFGS: 184 12:49:51 -87.462911 0.961054 BFGS: 185 12:49:51 -87.506172 0.969708 BFGS: 186 12:49:51 -87.548699 0.978236 BFGS: 187 12:49:51 -87.590537 0.986648 BFGS: 188 12:49:51 -87.631731 0.994924 BFGS: 189 12:49:52 -87.672322 1.003087 BFGS: 190 12:49:52 -87.712354 1.011131 BFGS: 191 12:49:52 -87.751866 1.019056 BFGS: 192 12:49:52 -87.790899 1.026855 BFGS: 193 12:49:52 -87.829490 1.034554 BFGS: 194 12:49:52 -87.867678 1.042129 BFGS: 195 12:49:52 -87.905498 1.049583 BFGS: 196 12:49:52 -87.942985 1.056918 BFGS: 197 12:49:53 -87.980173 1.064129 BFGS: 198 12:49:53 -88.017094 1.071231 BFGS: 199 12:49:53 -88.053779 1.078205 BFGS: 200 12:49:53 -88.090257 1.085066 BFGS: 201 12:49:53 -88.126556 1.091796 BFGS: 202 12:49:53 -88.162702 1.098426 BFGS: 203 12:49:53 -88.198718 1.104931 BFGS: 204 12:49:53 -88.234626 1.111327 BFGS: 205 12:49:54 -88.270449 1.117609 BFGS: 206 12:49:54 -88.306204 1.123789 BFGS: 207 12:49:54 -88.341910 1.129844 BFGS: 208 12:49:54 -88.377583 1.135790 BFGS: 209 12:49:54 -88.413239 1.141613 BFGS: 210 12:49:54 -88.448890 1.147323 BFGS: 211 12:49:54 -88.484552 1.152921 BFGS: 212 12:49:54 -88.520234 1.158394 BFGS: 213 12:49:55 -88.555948 1.163756 BFGS: 214 12:49:55 -88.591705 1.169001 BFGS: 215 12:49:55 -88.627515 1.174117 BFGS: 216 12:49:55 -88.663386 1.179115 BFGS: 217 12:49:55 -88.699326 1.183997 BFGS: 218 12:49:55 -88.735343 1.188752 BFGS: 219 12:49:55 -88.771446 1.193382 BFGS: 220 12:49:55 -88.807642 1.197900 BFGS: 221 12:49:56 -88.843939 1.202286 BFGS: 222 12:49:56 -88.880342 1.206538 BFGS: 223 12:49:56 -88.916860 1.210646 BFGS: 224 12:49:56 -88.953499 1.214619 BFGS: 225 12:49:56 -88.990265 1.218461 BFGS: 226 12:49:56 -89.027166 1.222152 BFGS: 227 12:49:56 -89.064208 1.225697 BFGS: 228 12:49:56 -89.101397 1.229094 BFGS: 229 12:49:56 -89.138739 1.232331 BFGS: 230 12:49:56 -89.176244 1.235414 BFGS: 231 12:49:57 -89.213916 1.238335 BFGS: 232 12:49:57 -89.251763 1.241099 BFGS: 233 12:49:57 -89.289791 1.243685 BFGS: 234 12:49:57 -89.328009 1.246113 BFGS: 235 12:49:57 -89.366422 1.248377 BFGS: 236 12:49:57 -89.405038 1.250451 BFGS: 237 12:49:57 -89.443863 1.252366 BFGS: 238 12:49:57 -89.482906 1.254096 BFGS: 239 12:49:57 -89.522172 1.255641 BFGS: 240 12:49:57 -89.561668 1.257018 BFGS: 241 12:49:58 -89.601400 1.258205 BFGS: 242 12:49:58 -89.641375 1.259211 BFGS: 243 12:49:58 -89.681597 1.260051 BFGS: 244 12:49:58 -89.722072 1.260694 BFGS: 245 12:49:58 -89.762805 1.261165 BFGS: 246 12:49:58 -89.803801 1.261450 BFGS: 247 12:49:58 -89.845064 1.261567 BFGS: 248 12:49:58 -89.886461 1.261485 BFGS: 249 12:49:58 -89.927691 1.261235 BFGS: 250 12:49:59 -89.968761 1.260808 BFGS: 251 12:49:59 -90.009679 1.260217 BFGS: 252 12:49:59 -90.050452 1.259461 BFGS: 253 12:49:59 -90.091087 1.258555 BFGS: 254 12:49:59 -90.131590 1.257501 BFGS: 255 12:49:59 -90.171969 1.256300 BFGS: 256 12:49:59 -90.212228 1.254954 BFGS: 257 12:49:59 -90.252371 1.253466 BFGS: 258 12:49:59 -90.292405 1.251829 BFGS: 259 12:49:59 -90.332333 1.250063 BFGS: 260 12:50:00 -90.372158 1.248156 BFGS: 261 12:50:00 -90.411885 1.246109 BFGS: 262 12:50:00 -90.451516 1.243928 BFGS: 263 12:50:00 -90.491056 1.241617 BFGS: 264 12:50:00 -90.530507 1.239163 BFGS: 265 12:50:00 -90.569871 1.236573 BFGS: 266 12:50:00 -90.609151 1.233850 BFGS: 267 12:50:00 -90.648350 1.230993 BFGS: 268 12:50:00 -90.687471 1.228004 BFGS: 269 12:50:01 -90.726515 1.224870 BFGS: 270 12:50:01 -90.765486 1.221594 BFGS: 271 12:50:01 -90.804387 1.218187 BFGS: 272 12:50:01 -90.843219 1.214644 BFGS: 273 12:50:01 -90.881987 1.210960 BFGS: 274 12:50:01 -90.920692 1.207146 BFGS: 275 12:50:01 -90.959337 1.203178 BFGS: 276 12:50:01 -90.997925 1.199080 BFGS: 277 12:50:02 -91.036459 1.194842 BFGS: 278 12:50:02 -91.074941 1.190469 BFGS: 279 12:50:02 -91.113374 1.185952 BFGS: 280 12:50:02 -91.151760 1.181299 BFGS: 281 12:50:02 -91.190100 1.176503 BFGS: 282 12:50:02 -91.228396 1.171582 BFGS: 283 12:50:02 -91.266650 1.166509 BFGS: 284 12:50:02 -91.304863 1.161305 BFGS: 285 12:50:02 -91.343037 1.155951 BFGS: 286 12:50:03 -91.381173 1.150470 BFGS: 287 12:50:03 -91.419273 1.144850 BFGS: 288 12:50:03 -91.457338 1.139083 BFGS: 289 12:50:03 -91.495369 1.133181 BFGS: 290 12:50:03 -91.533367 1.127143 BFGS: 291 12:50:03 -91.571334 1.120961 BFGS: 292 12:50:03 -91.609272 1.114643 BFGS: 293 12:50:03 -91.647181 1.108176 BFGS: 294 12:50:03 -91.685062 1.101582 BFGS: 295 12:50:03 -91.722917 1.094839 BFGS: 296 12:50:04 -91.760749 1.087958 BFGS: 297 12:50:04 -91.798556 1.080945 BFGS: 298 12:50:04 -91.836342 1.073770 BFGS: 299 12:50:04 -91.874109 1.066463 BFGS: 300 12:50:04 -91.911856 1.059021 BFGS: 301 12:50:04 -91.949587 1.051439 BFGS: 302 12:50:04 -91.987303 1.043709 BFGS: 303 12:50:04 -92.025006 1.035801 BFGS: 304 12:50:04 -92.062696 1.027729 BFGS: 305 12:50:05 -92.100378 1.019488 BFGS: 306 12:50:05 -92.138051 1.011092 BFGS: 307 12:50:05 -92.175720 1.002512 BFGS: 308 12:50:05 -92.213386 0.993795 BFGS: 309 12:50:05 -92.251052 0.984906 BFGS: 310 12:50:05 -92.288720 0.975860 BFGS: 311 12:50:05 -92.326393 0.966647 BFGS: 312 12:50:05 -92.364072 0.957279 BFGS: 313 12:50:05 -92.401762 0.947757 BFGS: 314 12:50:06 -92.439464 0.938075 BFGS: 315 12:50:06 -92.477180 0.928237 BFGS: 316 12:50:06 -92.514915 0.918247 BFGS: 317 12:50:06 -92.552670 0.908111 BFGS: 318 12:50:06 -92.590447 0.897813 BFGS: 319 12:50:06 -92.628251 0.887380 BFGS: 320 12:50:06 -92.666083 0.876797 BFGS: 321 12:50:06 -92.703946 0.866080 BFGS: 322 12:50:07 -92.741843 0.855220 BFGS: 323 12:50:07 -92.779776 0.844233 BFGS: 324 12:50:07 -92.817748 0.833126 BFGS: 325 12:50:07 -92.855761 0.821888 BFGS: 326 12:50:07 -92.893816 0.810537 BFGS: 327 12:50:07 -92.931915 0.799081 BFGS: 328 12:50:07 -92.970062 0.787525 BFGS: 329 12:50:08 -93.008255 0.775880 BFGS: 330 12:50:08 -93.046497 0.764146 BFGS: 331 12:50:08 -93.084788 0.752334 BFGS: 332 12:50:08 -93.123129 0.740456 BFGS: 333 12:50:08 -93.161519 0.728510 BFGS: 334 12:50:08 -93.199958 0.716519 BFGS: 335 12:50:08 -93.238445 0.704477 BFGS: 336 12:50:08 -93.276978 0.692381 BFGS: 337 12:50:09 -93.315556 0.680257 BFGS: 338 12:50:09 -93.354178 0.668109 BFGS: 339 12:50:09 -93.392838 0.655931 BFGS: 340 12:50:09 -93.431536 0.643749 BFGS: 341 12:50:09 -93.470266 0.631550 BFGS: 342 12:50:09 -93.509024 0.619358 BFGS: 343 12:50:09 -93.547806 0.607151 BFGS: 344 12:50:09 -93.586606 0.594963 BFGS: 345 12:50:10 -93.625419 0.582810 BFGS: 346 12:50:10 -93.664237 0.570660 BFGS: 347 12:50:10 -93.703053 0.558548 BFGS: 348 12:50:10 -93.741859 0.546480 BFGS: 349 12:50:10 -93.780648 0.534469 BFGS: 350 12:50:10 -93.819410 0.526552 BFGS: 351 12:50:10 -93.858136 0.525584 BFGS: 352 12:50:11 -93.896813 0.524609 BFGS: 353 12:50:11 -93.935430 0.523619 BFGS: 354 12:50:11 -93.973975 0.522624 BFGS: 355 12:50:11 -94.012432 0.521622 BFGS: 356 12:50:11 -94.050786 0.520609 BFGS: 357 12:50:11 -94.089021 0.519585 BFGS: 358 12:50:11 -94.127119 0.518547 BFGS: 359 12:50:11 -94.165062 0.517513 BFGS: 360 12:50:11 -94.202830 0.516465 BFGS: 361 12:50:12 -94.240404 0.515409 BFGS: 362 12:50:12 -94.277762 0.514340 BFGS: 363 12:50:12 -94.314882 0.513278 BFGS: 364 12:50:12 -94.351743 0.512196 BFGS: 365 12:50:12 -94.388319 0.511103 BFGS: 366 12:50:12 -94.424585 0.510010 BFGS: 367 12:50:12 -94.460518 0.508905 BFGS: 368 12:50:13 -94.496092 0.507786 BFGS: 369 12:50:13 -94.531278 0.506650 BFGS: 370 12:50:13 -94.566051 0.505507 BFGS: 371 12:50:13 -94.600380 0.504337 BFGS: 372 12:50:13 -94.634237 0.503139 BFGS: 373 12:50:13 -94.667590 0.501907 BFGS: 374 12:50:13 -94.700406 0.500622 BFGS: 375 12:50:14 -94.732647 0.499299 BFGS: 376 12:50:14 -94.764279 0.497923 BFGS: 377 12:50:14 -94.795263 0.496481 BFGS: 378 12:50:14 -94.825560 0.494974 BFGS: 379 12:50:14 -94.855130 0.493397 BFGS: 380 12:50:14 -94.883931 0.491738 BFGS: 381 12:50:14 -94.911922 0.489999 BFGS: 382 12:50:14 -94.939060 0.488158 BFGS: 383 12:50:15 -94.965303 0.486203 BFGS: 384 12:50:15 -94.990607 0.484137 BFGS: 385 12:50:15 -95.014931 0.481903 BFGS: 386 12:50:15 -95.038237 0.479534 BFGS: 387 12:50:15 -95.060493 0.476989 BFGS: 388 12:50:15 -95.080968 0.474339 BFGS: 389 12:50:15 -95.099264 0.471606 BFGS: 390 12:50:16 -95.115652 0.468761 BFGS: 391 12:50:16 -95.130430 0.465732 BFGS: 392 12:50:16 -95.143921 0.462457 BFGS: 393 12:50:16 -95.156460 0.458851 BFGS: 394 12:50:16 -95.168388 0.454881 BFGS: 395 12:50:16 -95.180029 0.450454 BFGS: 396 12:50:16 -95.191672 0.445516 BFGS: 397 12:50:16 -95.203556 0.440059 BFGS: 398 12:50:17 -95.215865 0.434051 BFGS: 399 12:50:17 -95.228728 0.427467 BFGS: 400 12:50:17 -95.242228 0.420350 BFGS: 401 12:50:17 -95.256404 0.412674 BFGS: 402 12:50:17 -95.271265 0.404482 BFGS: 403 12:50:17 -95.286796 0.395776 BFGS: 404 12:50:17 -95.302962 0.386590 BFGS: 405 12:50:17 -95.319709 0.376914 BFGS: 406 12:50:18 -95.336972 0.366789 BFGS: 407 12:50:18 -95.353957 0.356660 BFGS: 408 12:50:18 -95.370392 0.346688 BFGS: 409 12:50:18 -95.386343 0.336833 BFGS: 410 12:50:18 -95.401858 0.327076 BFGS: 411 12:50:18 -95.416974 0.317384 BFGS: 412 12:50:18 -95.431717 0.307713 BFGS: 413 12:50:18 -95.446110 0.298067 BFGS: 414 12:50:19 -95.460168 0.288411 BFGS: 415 12:50:19 -95.473908 0.278728 BFGS: 416 12:50:19 -95.487342 0.269025 BFGS: 417 12:50:19 -95.500479 0.259269 BFGS: 418 12:50:19 -95.513332 0.249447 BFGS: 419 12:50:19 -95.525909 0.239561 BFGS: 420 12:50:19 -95.538222 0.229589 BFGS: 421 12:50:19 -95.550281 0.219531 BFGS: 422 12:50:19 -95.562093 0.209339 BFGS: 423 12:50:20 -95.573672 0.199007 BFGS: 424 12:50:20 -95.585029 0.188496 BFGS: 425 12:50:20 -95.596179 0.177779 BFGS: 426 12:50:20 -95.607141 0.166810 BFGS: 427 12:50:20 -95.617940 0.155529 BFGS: 428 12:50:20 -95.628610 0.143909 BFGS: 429 12:50:20 -95.639195 0.131843 BFGS: 430 12:50:20 -95.649759 0.125099 BFGS: 431 12:50:21 -95.660386 0.136954 BFGS: 432 12:50:21 -95.670669 0.148955 BFGS: 433 12:50:21 -95.680286 0.159328 BFGS: 434 12:50:21 -95.689453 0.167066 BFGS: 435 12:50:21 -95.698377 0.171259 BFGS: 436 12:50:21 -95.707230 0.171081 BFGS: 437 12:50:21 -95.716114 0.165879 BFGS: 438 12:50:21 -95.725031 0.155026 BFGS: 439 12:50:22 -95.733116 0.139711 BFGS: 440 12:50:22 -95.739613 0.123163 BFGS: 441 12:50:22 -95.745091 0.106014 BFGS: 442 12:50:22 -95.749821 0.088588 BFGS: 443 12:50:22 -95.753929 0.071106 BFGS: 444 12:50:22 -95.757472 0.066718 BFGS: 445 12:50:22 -95.760476 0.062890 BFGS: 446 12:50:22 -95.762960 0.057749 BFGS: 447 12:50:22 -95.764955 0.051054 BFGS: 448 12:50:23 -95.766564 0.042174 BFGS: 449 12:50:23 -95.767851 0.045296 BFGS: 450 12:50:23 -95.769564 0.047550 BFGS: 451 12:50:23 -95.771865 0.045587 BFGS: 452 12:50:23 -95.773438 0.040388 BFGS: 453 12:50:23 -95.774247 0.034556 BFGS: 454 12:50:23 -95.774740 0.029939 BFGS: 455 12:50:24 -95.775275 0.030435 BFGS: 456 12:50:24 -95.775867 0.030436 BFGS: 457 12:50:24 -95.776451 0.027222 BFGS: 458 12:50:24 -95.776931 0.021926 BFGS: 459 12:50:24 -95.777252 0.020658 BFGS: 460 12:50:24 -95.777450 0.017244 BFGS: 461 12:50:24 -95.777606 0.016496 BFGS: 462 12:50:25 -95.777756 0.015899 BFGS: 463 12:50:25 -95.777880 0.014965 BFGS: 464 12:50:25 -95.777955 0.014100 BFGS: 465 12:50:25 -95.777994 0.013466 BFGS: 466 12:50:25 -95.778026 0.012762 BFGS: 467 12:50:25 -95.778059 0.012590 BFGS: 468 12:50:26 -95.778088 0.013177 BFGS: 469 12:50:26 -95.778112 0.013753 BFGS: 470 12:50:26 -95.778142 0.014258 BFGS: 471 12:50:26 -95.778195 0.014681 BFGS: 472 12:50:26 -95.778282 0.014684 BFGS: 473 12:50:26 -95.778394 0.013759 BFGS: 474 12:50:26 -95.778494 0.014727 BFGS: 475 12:50:27 -95.778569 0.014761 BFGS: 476 12:50:27 -95.778635 0.012970 BFGS: 477 12:50:27 -95.778702 0.010652 BFGS: 478 12:50:27 -95.778759 0.009923 BFGS: 479 12:50:27 -95.778804 0.011326 BFGS: 480 12:50:27 -95.778849 0.010112 BFGS: 481 12:50:27 -95.778899 0.008705 BFGS: 482 12:50:27 -95.778943 0.007362 BFGS: 483 12:50:28 -95.778967 0.005394 BFGS: 484 12:50:28 -95.778979 0.003800 BFGS: 485 12:50:28 -95.778989 0.002677 BFGS: 486 12:50:28 -95.778997 0.002232 BFGS: 487 12:50:28 -95.779000 0.001459 BFGS: 488 12:50:28 -95.779001 0.001012 BFGS: 489 12:50:28 -95.779001 0.000789 BFGS: 490 12:50:28 -95.779002 0.000750 BFGS: 491 12:50:28 -95.779003 0.000672 BFGS: 492 12:50:29 -95.779003 0.000487 BFGS: 493 12:50:29 -95.779003 0.000390 BFGS: 494 12:50:29 -95.779003 0.000305 BFGS: 495 12:50:29 -95.779003 0.000295 BFGS: 496 12:50:29 -95.779004 0.000278 BFGS: 497 12:50:29 -95.779004 0.000214 BFGS: 498 12:50:29 -95.779004 0.000211 BFGS: 499 12:50:29 -95.779004 0.000184 BFGS: 500 12:50:30 -95.779004 0.000105 BFGS: 501 12:50:30 -95.779004 0.000045 BFGS: 502 12:50:30 -95.779004 0.000026 BFGS: 503 12:50:30 -95.779004 0.000022 BFGS: 504 12:50:30 -95.779004 0.000018 BFGS: 505 12:50:30 -95.779004 0.000016 BFGS: 506 12:50:30 -95.779004 0.000015 BFGS: 507 12:50:30 -95.779004 0.000012 BFGS: 508 12:50:30 -95.779004 0.000007 BFGS: 509 12:50:31 -95.779004 0.000004 BFGS: 510 12:50:31 -95.779004 0.000002 BFGS: 511 12:50:31 -95.779004 0.000001 BFGS: 512 12:50:31 -95.779004 0.000001 BFGS: 513 12:50:31 -95.779004 0.000001 BFGS: 514 12:50:31 -95.779004 0.000001 BFGS: 515 12:50:31 -95.779004 0.000000 BFGS: 516 12:50:31 -95.779004 0.000000 BFGS: 517 12:50:31 -95.779004 0.000000 BFGS: 518 12:50:31 -95.779004 0.000000 BFGS: 519 12:50:32 -95.779004 0.000000 BFGS: 520 12:50:32 -95.779004 0.000000 BFGS: 521 12:50:32 -95.779004 0.000000 BFGS: 522 12:50:32 -95.779004 0.000000 BFGS: 523 12:50:32 -95.779004 0.000000 BFGS: 524 12:50:32 -95.779004 0.000000 BFGS: 525 12:50:32 -95.779004 0.000000 BFGS: 526 12:50:32 -95.779004 0.000000 BFGS: 527 12:50:32 -95.779004 0.000000 BFGS: 528 12:50:33 -95.779004 0.000000 BFGS: 529 12:50:33 -95.779004 0.000000 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