element(s): ['Al', 'Fe'] AFLOW prototype label: A9B2_aP22_1_18a_4a 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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5141', '1.153884', '0.75695027', '99.1155', '91.386', '89.486', '0.49375744', '0.48868791', '0.99985497', '0.65759656', '0.57632047', '0.43224299', '0.16442878', '0.91522871', '0.56973292', '0.34412413', '0.43595395', '0.55522107', '0.84507538', '0.073535212', '0.44355595', '0.17389212', '0.39497488', '0.13979233', '0.67323846', '0.087582892', '0.85781402', '0.81386603', '0.59014259', '0.86573511', '0.31879925', '0.91585651', '0.12934813', '0.82646388', '0.33096169', '0.16869271', '0.33456934', '0.17653304', '0.80620145', '0.16532057', '0.65986446', '0.84848736', '0.66546808', '0.83434182', '0.168564', '0.51754512', '0.17647158', '0.28844746', '0.015981209', '0.33295286', '0.70323732', '0.49123771', '0.81367711', '0.71674221', '0.98111128', '0.67044078', '0.29142263', '0.0034020527', '0.029084486', '0.0035857201', '0.32713208', '0.67071275', '0.32561321', '0.83692395', '0.83234163', '0.66354551', '0.6722935', '0.33414815', '0.65550381', '0.1777731', '0.16018653', '0.36765914'] model name: MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.49375744 0.48868791 0.99985497] [0.65759656 0.57632047 0.43224299] [0.16442878 0.91522871 0.56973292] [0.34412413 0.43595395 0.55522107] [0.84507538 0.07353521 0.44355595] [0.17389212 0.39497488 0.13979233] [0.67323846 0.08758289 0.85781402] [0.81386603 0.59014259 0.86573511] [0.31879925 0.91585651 0.12934813] [0.82646388 0.33096169 0.16869271] [0.33456934 0.17653304 0.80620145] [0.16532057 0.65986446 0.84848736] [0.66546808 0.83434182 0.168564 ] [0.51754512 0.17647158 0.28844746] [0.01598121 0.33295286 0.70323732] [0.49123771 0.81367711 0.71674221] [0.98111128 0.67044078 0.29142263] [0.00340205 0.02908449 0.00358572] [0.32713208 0.67071275 0.32561321] [0.83692395 0.83234163 0.66354551] [0.6722935 0.33414815 0.65550381] [0.1777731 0.16018653 0.36765914]] spacegroup = 1 cell = [[7.5141, 0, 0], [0.077781048820839, 8.670051111063, 0], [-0.13757596190832, -0.89989278813219, 5.6144754576516]] ========================================= Step Time Energy fmax BFGS: 0 17:10:36 -76.221759 0.8009 BFGS: 1 17:10:36 -76.270047 0.7560 BFGS: 2 17:10:36 -76.446402 0.5462 BFGS: 3 17:10:36 -76.565517 0.4896 BFGS: 4 17:10:36 -76.637643 0.5442 BFGS: 5 17:10:36 -76.679834 0.4198 BFGS: 6 17:10:36 -76.709577 0.4239 BFGS: 7 17:10:36 -76.774103 0.4069 BFGS: 8 17:10:36 -76.837941 0.3864 BFGS: 9 17:10:36 -76.892231 0.3582 BFGS: 10 17:10:37 -76.942386 0.3364 BFGS: 11 17:10:37 -76.976765 0.3034 BFGS: 12 17:10:37 -77.001031 0.3535 BFGS: 13 17:10:37 -77.022208 0.3716 BFGS: 14 17:10:37 -77.043004 0.3646 BFGS: 15 17:10:37 -77.068876 0.3075 BFGS: 16 17:10:37 -77.099287 0.2386 BFGS: 17 17:10:37 -77.119984 0.5152 BFGS: 18 17:10:37 -77.136428 0.5399 BFGS: 19 17:10:37 -77.188880 0.2949 BFGS: 20 17:10:37 -77.210571 0.3152 BFGS: 21 17:10:37 -77.234180 0.3078 BFGS: 22 17:10:37 -77.258002 0.2857 BFGS: 23 17:10:37 -77.280988 0.2558 BFGS: 24 17:10:37 -77.302606 0.2417 BFGS: 25 17:10:37 -77.322532 0.2935 BFGS: 26 17:10:37 -77.341272 0.3442 BFGS: 27 17:10:37 -77.360265 0.3840 BFGS: 28 17:10:37 -77.381561 0.3468 BFGS: 29 17:10:37 -77.403981 0.3031 BFGS: 30 17:10:37 -77.451514 0.2401 BFGS: 31 17:10:37 -77.469859 0.2362 BFGS: 32 17:10:37 -77.484177 0.2154 BFGS: 33 17:10:37 -77.504205 0.2109 BFGS: 34 17:10:37 -77.521893 0.1991 BFGS: 35 17:10:37 -77.539342 0.1796 BFGS: 36 17:10:37 -77.548650 0.1826 BFGS: 37 17:10:37 -77.554573 0.1669 BFGS: 38 17:10:37 -77.561608 0.1583 BFGS: 39 17:10:37 -77.571193 0.1669 BFGS: 40 17:10:37 -77.579574 0.1517 BFGS: 41 17:10:37 -77.585020 0.1488 BFGS: 42 17:10:37 -77.589869 0.1528 BFGS: 43 17:10:37 -77.595990 0.1537 BFGS: 44 17:10:37 -77.603626 0.1405 BFGS: 45 17:10:37 -77.610065 0.1600 BFGS: 46 17:10:37 -77.614298 0.1405 BFGS: 47 17:10:37 -77.618040 0.1167 BFGS: 48 17:10:37 -77.623267 0.1133 BFGS: 49 17:10:37 -77.627543 0.4572 BFGS: 50 17:10:37 -77.615221 0.3869 BFGS: 51 17:10:37 -77.633944 0.1567 BFGS: 52 17:10:37 -77.636712 0.0999 BFGS: 53 17:10:37 -77.636947 0.5847 BFGS: 54 17:10:37 -77.643308 0.0854 BFGS: 55 17:10:37 -77.646176 0.0773 BFGS: 56 17:10:37 -77.652022 0.2178 BFGS: 57 17:10:37 -77.656291 0.1274 BFGS: 58 17:10:37 -77.660302 0.1588 BFGS: 59 17:10:37 -77.666154 0.1687 BFGS: 60 17:10:37 -77.673392 0.1543 BFGS: 61 17:10:37 -77.681773 0.1622 BFGS: 62 17:10:37 -77.686345 0.2739 BFGS: 63 17:10:37 -77.696467 0.2731 BFGS: 64 17:10:37 -77.706038 0.2708 BFGS: 65 17:10:37 -77.714498 0.2797 BFGS: 66 17:10:37 -77.722899 0.2948 BFGS: 67 17:10:37 -77.731370 0.3222 BFGS: 68 17:10:37 -77.740011 0.3266 BFGS: 69 17:10:37 -77.748859 0.3306 BFGS: 70 17:10:37 -77.758639 0.3664 BFGS: 71 17:10:37 -77.768497 0.4026 BFGS: 72 17:10:37 -77.778559 0.4388 BFGS: 73 17:10:37 -77.788490 0.4669 BFGS: 74 17:10:37 -77.797417 0.4994 BFGS: 75 17:10:37 -77.819052 0.5864 BFGS: 76 17:10:38 -77.835315 0.6112 BFGS: 77 17:10:38 -77.863534 0.5828 BFGS: 78 17:10:38 -77.898514 0.4790 BFGS: 79 17:10:38 -77.944484 0.4351 BFGS: 80 17:10:38 -77.989123 0.4153 BFGS: 81 17:10:38 -78.036694 0.3349 BFGS: 82 17:10:38 -78.062623 0.2862 BFGS: 83 17:10:38 -78.086085 0.2628 BFGS: 84 17:10:38 -78.116384 0.2986 BFGS: 85 17:10:38 -78.149760 0.3741 BFGS: 86 17:10:38 -78.185225 0.4614 BFGS: 87 17:10:38 -78.221953 0.5289 BFGS: 88 17:10:38 -78.259038 0.5314 BFGS: 89 17:10:38 -78.298616 0.4404 BFGS: 90 17:10:38 -78.332372 0.3839 BFGS: 91 17:10:38 -78.356146 0.2873 BFGS: 92 17:10:38 -78.363153 0.2551 BFGS: 93 17:10:38 -78.372860 0.2279 BFGS: 94 17:10:38 -78.378080 0.1975 BFGS: 95 17:10:38 -78.388041 0.1397 BFGS: 96 17:10:38 -78.393961 0.1698 BFGS: 97 17:10:38 -78.398890 0.1895 BFGS: 98 17:10:38 -78.403305 0.2174 BFGS: 99 17:10:38 -78.409848 0.1856 BFGS: 100 17:10:38 -78.408537 0.1385 BFGS: 101 17:10:38 -78.413611 0.1855 BFGS: 102 17:10:38 -78.403493 0.2645 BFGS: 103 17:10:38 -78.418683 0.1935 BFGS: 104 17:10:38 -78.417761 0.1323 BFGS: 105 17:10:38 -78.423515 0.1417 BFGS: 106 17:10:38 -78.412749 0.2403 BFGS: 107 17:10:38 -78.424668 0.1810 BFGS: 108 17:10:38 -78.422180 0.0953 BFGS: 109 17:10:38 -78.427674 0.1482 BFGS: 110 17:10:38 -78.415039 0.2466 BFGS: 111 17:10:38 -78.428551 0.1747 BFGS: 112 17:10:38 -78.425031 0.0886 BFGS: 113 17:10:38 -78.430060 0.1494 BFGS: 114 17:10:38 -78.420210 0.2349 BFGS: 115 17:10:38 -78.431695 0.1693 BFGS: 116 17:10:38 -78.427400 0.0937 BFGS: 117 17:10:38 -78.430530 0.1149 BFGS: 118 17:10:38 -78.429779 0.2132 BFGS: 119 17:10:38 -78.435836 0.0715 BFGS: 120 17:10:38 -78.436418 0.1013 BFGS: 121 17:10:38 -78.437581 0.0536 BFGS: 122 17:10:38 -78.439510 0.0482 BFGS: 123 17:10:38 -78.440276 0.0569 BFGS: 124 17:10:38 -78.441554 0.0612 BFGS: 125 17:10:38 -78.442193 0.0499 BFGS: 126 17:10:38 -78.442882 0.0383 BFGS: 127 17:10:38 -78.443419 0.0369 BFGS: 128 17:10:38 -78.443913 0.0366 BFGS: 129 17:10:38 -78.444262 0.0355 BFGS: 130 17:10:38 -78.444594 0.0337 BFGS: 131 17:10:38 -78.444992 0.0309 BFGS: 132 17:10:38 -78.445469 0.0324 BFGS: 133 17:10:38 -78.445949 0.0328 BFGS: 134 17:10:38 -78.446293 0.0308 BFGS: 135 17:10:38 -78.446606 0.0317 BFGS: 136 17:10:38 -78.446981 0.0317 BFGS: 137 17:10:38 -78.447513 0.0310 BFGS: 138 17:10:38 -78.448099 0.0286 BFGS: 139 17:10:38 -78.448558 0.0348 BFGS: 140 17:10:38 -78.448858 0.0348 BFGS: 141 17:10:38 -78.449139 0.0304 BFGS: 142 17:10:38 -78.449551 0.0309 BFGS: 143 17:10:38 -78.450047 0.0271 BFGS: 144 17:10:39 -78.450458 0.0263 BFGS: 145 17:10:39 -78.450699 0.0302 BFGS: 146 17:10:39 -78.450901 0.0310 BFGS: 147 17:10:39 -78.451184 0.0296 BFGS: 148 17:10:39 -78.451603 0.0353 BFGS: 149 17:10:39 -78.452000 0.0382 BFGS: 150 17:10:39 -78.452265 0.0361 BFGS: 151 17:10:39 -78.452469 0.0338 BFGS: 152 17:10:39 -78.452749 0.0367 BFGS: 153 17:10:39 -78.453198 0.0398 BFGS: 154 17:10:39 -78.453761 0.0447 BFGS: 155 17:10:39 -78.454271 0.0412 BFGS: 156 17:10:39 -78.454699 0.0377 BFGS: 157 17:10:39 -78.455193 0.0360 BFGS: 158 17:10:39 -78.455965 0.0383 BFGS: 159 17:10:39 -78.457069 0.0524 BFGS: 160 17:10:39 -78.458236 0.0665 BFGS: 161 17:10:39 -78.459160 0.0587 BFGS: 162 17:10:39 -78.459956 0.0494 BFGS: 163 17:10:39 -78.460949 0.0609 BFGS: 164 17:10:39 -78.462346 0.0660 BFGS: 165 17:10:39 -78.463859 0.0556 BFGS: 166 17:10:39 -78.464853 0.0652 BFGS: 167 17:10:39 -78.465616 0.0747 BFGS: 168 17:10:39 -78.466517 0.0589 BFGS: 169 17:10:39 -78.467282 0.0455 BFGS: 170 17:10:39 -78.468578 0.0994 BFGS: 171 17:10:39 -78.468245 0.0545 BFGS: 172 17:10:39 -78.469308 0.0362 BFGS: 173 17:10:39 -78.469783 0.0288 BFGS: 174 17:10:39 -78.470035 0.0322 BFGS: 175 17:10:39 -78.470532 0.0383 BFGS: 176 17:10:39 -78.470857 0.0360 BFGS: 177 17:10:40 -78.471401 0.0454 BFGS: 178 17:10:40 -78.471844 0.0371 BFGS: 179 17:10:40 -78.472077 0.0383 BFGS: 180 17:10:40 -78.472545 0.0457 BFGS: 181 17:10:40 -78.472805 0.0564 BFGS: 182 17:10:40 -78.473446 0.0349 BFGS: 183 17:10:40 -78.473831 0.0350 BFGS: 184 17:10:40 -78.474114 0.0341 BFGS: 185 17:10:40 -78.474243 0.0327 BFGS: 186 17:10:40 -78.474620 0.0303 BFGS: 187 17:10:40 -78.474894 0.0236 BFGS: 188 17:10:40 -78.475082 0.0267 BFGS: 189 17:10:40 -78.475187 0.0227 BFGS: 190 17:10:40 -78.475309 0.0275 BFGS: 191 17:10:40 -78.475476 0.0197 BFGS: 192 17:10:40 -78.475710 0.0152 BFGS: 193 17:10:40 -78.475836 0.0193 BFGS: 194 17:10:40 -78.475903 0.0187 BFGS: 195 17:10:40 -78.475958 0.0142 BFGS: 196 17:10:40 -78.476025 0.0130 BFGS: 197 17:10:40 -78.476109 0.0104 BFGS: 198 17:10:40 -78.476181 0.0094 BFGS: 199 17:10:40 -78.476220 0.0100 BFGS: 200 17:10:40 -78.476239 0.0092 BFGS: 201 17:10:40 -78.476257 0.0087 BFGS: 202 17:10:41 -78.476283 0.0068 BFGS: 203 17:10:41 -78.476308 0.0053 BFGS: 204 17:10:41 -78.476324 0.0068 BFGS: 205 17:10:41 -78.476331 0.0065 BFGS: 206 17:10:41 -78.476337 0.0050 BFGS: 207 17:10:41 -78.476348 0.0047 BFGS: 208 17:10:41 -78.476362 0.0049 BFGS: 209 17:10:41 -78.476373 0.0052 BFGS: 210 17:10:41 -78.476379 0.0055 BFGS: 211 17:10:41 -78.476384 0.0044 BFGS: 212 17:10:41 -78.476390 0.0034 BFGS: 213 17:10:41 -78.476397 0.0030 BFGS: 214 17:10:41 -78.476403 0.0034 BFGS: 215 17:10:41 -78.476406 0.0034 BFGS: 216 17:10:41 -78.476408 0.0027 BFGS: 217 17:10:41 -78.476410 0.0021 BFGS: 218 17:10:41 -78.476414 0.0020 BFGS: 219 17:10:41 -78.476417 0.0021 BFGS: 220 17:10:41 -78.476418 0.0024 BFGS: 221 17:10:41 -78.476419 0.0021 BFGS: 222 17:10:41 -78.476420 0.0014 BFGS: 223 17:10:41 -78.476422 0.0014 BFGS: 224 17:10:41 -78.476423 0.0012 BFGS: 225 17:10:41 -78.476423 0.0012 BFGS: 226 17:10:42 -78.476423 0.0012 BFGS: 227 17:10:42 -78.476424 0.0011 BFGS: 228 17:10:42 -78.476424 0.0011 BFGS: 229 17:10:42 -78.476425 0.0010 BFGS: 230 17:10:42 -78.476425 0.0007 BFGS: 231 17:10:42 -78.476426 0.0007 BFGS: 232 17:10:42 -78.476426 0.0007 BFGS: 233 17:10:42 -78.476426 0.0005 BFGS: 234 17:10:42 -78.476426 0.0006 BFGS: 235 17:10:42 -78.476426 0.0006 BFGS: 236 17:10:42 -78.476426 0.0006 BFGS: 237 17:10:42 -78.476426 0.0006 BFGS: 238 17:10:42 -78.476426 0.0005 BFGS: 239 17:10:42 -78.476427 0.0004 BFGS: 240 17:10:42 -78.476427 0.0004 BFGS: 241 17:10:42 -78.476427 0.0003 BFGS: 242 17:10:42 -78.476427 0.0003 BFGS: 243 17:10:42 -78.476427 0.0002 BFGS: 244 17:10:42 -78.476427 0.0003 BFGS: 245 17:10:42 -78.476427 0.0002 BFGS: 246 17:10:42 -78.476427 0.0003 BFGS: 247 17:10:42 -78.476427 0.0003 BFGS: 248 17:10:42 -78.476427 0.0002 BFGS: 249 17:10:42 -78.476427 0.0002 BFGS: 250 17:10:42 -78.476427 0.0002 BFGS: 251 17:10:42 -78.476427 0.0002 BFGS: 252 17:10:42 -78.476427 0.0002 BFGS: 253 17:10:42 -78.476427 0.0002 BFGS: 254 17:10:42 -78.476427 0.0002 BFGS: 255 17:10:43 -78.476427 0.0001 BFGS: 256 17:10:43 -78.476427 0.0001 BFGS: 257 17:10:43 -78.476427 0.0001 BFGS: 258 17:10:43 -78.476427 0.0001 BFGS: 259 17:10:43 -78.476427 0.0001 BFGS: 260 17:10:43 -78.476427 0.0001 BFGS: 261 17:10:43 -78.476427 0.0001 BFGS: 262 17:10:43 -78.476427 0.0001 BFGS: 263 17:10:43 -78.476427 0.0001 BFGS: 264 17:10:43 -78.476427 0.0001 BFGS: 265 17:10:43 -78.476427 0.0001 BFGS: 266 17:10:43 -78.476427 0.0001 BFGS: 267 17:10:43 -78.476427 0.0001 BFGS: 268 17:10:43 -78.476427 0.0001 BFGS: 269 17:10:43 -78.476427 0.0001 BFGS: 270 17:10:43 -78.476427 0.0001 BFGS: 271 17:10:43 -78.476427 0.0001 BFGS: 272 17:10:43 -78.476427 0.0000 BFGS: 273 17:10:43 -78.476427 0.0000 BFGS: 274 17:10:43 -78.476427 0.0000 BFGS: 275 17:10:43 -78.476427 0.0000 BFGS: 276 17:10:43 -78.476427 0.0000 BFGS: 277 17:10:43 -78.476427 0.0000 BFGS: 278 17:10:43 -78.476427 0.0000 BFGS: 279 17:10:43 -78.476427 0.0000 BFGS: 280 17:10:43 -78.476427 0.0000 BFGS: 281 17:10:43 -78.476427 0.0000 BFGS: 282 17:10:43 -78.476427 0.0000 BFGS: 283 17:10:43 -78.476427 0.0000 BFGS: 284 17:10:44 -78.476427 0.0000 BFGS: 285 17:10:44 -78.476427 0.0000 BFGS: 286 17:10:44 -78.476427 0.0000 BFGS: 287 17:10:44 -78.476427 0.0001 BFGS: 288 17:10:44 -78.476427 0.0000 BFGS: 289 17:10:44 -78.476427 0.0000 BFGS: 290 17:10:44 -78.476427 0.0000 BFGS: 291 17:10:44 -78.476427 0.0000 BFGS: 292 17:10:44 -78.476427 0.0000 BFGS: 293 17:10:44 -78.476427 0.0000 BFGS: 294 17:10:44 -78.476427 0.0000 BFGS: 295 17:10:44 -78.476427 0.0000 BFGS: 296 17:10:44 -78.476427 0.0000 BFGS: 297 17:10:44 -78.476427 0.0000 BFGS: 298 17:10:44 -78.476427 0.0000 BFGS: 299 17:10:44 -78.476427 0.0000 BFGS: 300 17:10:44 -78.476427 0.0000 BFGS: 301 17:10:44 -78.476427 0.0000 BFGS: 302 17:10:44 -78.476427 0.0000 BFGS: 303 17:10:44 -78.476427 0.0000 BFGS: 304 17:10:44 -78.476427 0.0000 BFGS: 305 17:10:44 -78.476427 0.0000 BFGS: 306 17:10:44 -78.476427 0.0000 BFGS: 307 17:10:44 -78.476427 0.0000 BFGS: 308 17:10:44 -78.476427 0.0000 BFGS: 309 17:10:44 -78.476427 0.0000 BFGS: 310 17:10:44 -78.476427 0.0000 BFGS: 311 17:10:44 -78.476427 0.0000 BFGS: 312 17:10:44 -78.476427 0.0000 BFGS: 313 17:10:44 -78.476427 0.0000 BFGS: 314 17:10:44 -78.476427 0.0000 BFGS: 315 17:10:45 -78.476427 0.0000 BFGS: 316 17:10:45 -78.476427 0.0000 BFGS: 317 17:10:45 -78.476427 0.0000 BFGS: 318 17:10:45 -78.476427 0.0000 BFGS: 319 17:10:45 -78.476427 0.0000 BFGS: 320 17:10:45 -78.476427 0.0000 BFGS: 321 17:10:45 -78.476427 0.0000 BFGS: 322 17:10:45 -78.476427 0.0000 BFGS: 323 17:10:45 -78.476427 0.0000 BFGS: 324 17:10:45 -78.476427 0.0000 BFGS: 325 17:10:45 -78.476427 0.0000 BFGS: 326 17:10:45 -78.476427 0.0000 BFGS: 327 17:10:45 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-78.476427 0.0000 BFGS: 490 17:10:49 -78.476427 0.0000 BFGS: 491 17:10:49 -78.476427 0.0000 BFGS: 492 17:10:49 -78.476427 0.0000 BFGS: 493 17:10:49 -78.476427 0.0000 BFGS: 494 17:10:49 -78.476427 0.0000 BFGS: 495 17:10:49 -78.476427 0.0000 BFGS: 496 17:10:49 -78.476427 0.0000 BFGS: 497 17:10:49 -78.476427 0.0000 BFGS: 498 17:10:50 -78.476427 0.0000 BFGS: 499 17:10:50 -78.476427 0.0000 BFGS: 500 17:10:50 -78.476427 0.0000 BFGS: 501 17:10:50 -78.476427 0.0000 BFGS: 502 17:10:50 -78.476427 0.0000 BFGS: 503 17:10:50 -78.476427 0.0000 BFGS: 504 17:10:50 -78.476427 0.0000 BFGS: 505 17:10:50 -78.476427 0.0000 BFGS: 506 17:10:50 -78.476427 0.0000 BFGS: 507 17:10:50 -78.476427 0.0000 BFGS: 508 17:10:50 -78.476427 0.0000 BFGS: 509 17:10:50 -78.476427 0.0000 BFGS: 510 17:10:50 -78.476427 0.0000 BFGS: 511 17:10:50 -78.476427 0.0000 BFGS: 512 17:10:50 -78.476427 0.0000 Minimization converged after 512 steps. Maximum force component: 1.029684160158695e-08 eV/Angstrom Maximum stress component: 2.0288541697182976e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.48327941 0.44559589 0.03507019] [0.6898494 0.56643801 0.46486822] [0.21508702 0.93075751 0.59453071] [0.38807266 0.40787091 0.52956464] [0.88664651 0.06177025 0.43214261] [0.13609964 0.47050425 0.14932962] [0.59617758 0.01412231 0.76110533] [0.79727798 0.58053683 0.97064108] [0.29816062 0.94153708 0.10342608] [0.82846566 0.31685746 0.1970143 ] [0.28695614 0.20741727 0.85475968] [0.15339885 0.64184667 0.72561251] [0.65144742 0.84399465 0.24826028] [0.53751021 0.15553843 0.26200671] [0.99267351 0.3734963 0.6659407 ] [0.4890596 0.72674877 0.80717197] [0.01943794 0.7805612 0.20715821] [0.9569621 0.06455805 0.93536447] [0.36841415 0.68812549 0.31593854] [0.86183702 0.80369835 0.68328631] [0.68733282 0.28429025 0.71292113] [0.17585378 0.19373409 0.34488675]] cellpar = Cell([[7.459806028185801, 0.2302518426239283, -0.08095476418112968], [0.35211428864630434, 8.843813590599368, 0.5024867789941438], [-0.2359844091911103, -0.6112003764750812, 5.135816430070138]]) forces = [[-1.01819733e-10 2.77117476e-09 3.42831091e-09] [-2.02454709e-10 -7.48058372e-10 -4.40316170e-09] [-3.24108335e-09 2.01351357e-09 -2.56783465e-09] [ 7.01951483e-11 -2.97447206e-09 4.62049950e-09] [-3.06974812e-09 3.97164363e-09 4.95774136e-09] [ 5.23834072e-10 2.38596771e-09 4.92272934e-09] [ 1.51196328e-09 -2.18453718e-09 8.36063052e-10] [ 2.65905858e-09 1.42781798e-09 -5.80784948e-09] [ 1.92722546e-09 -2.24029129e-09 -2.65066803e-09] [ 1.26060359e-09 1.06790815e-09 -5.43445396e-09] [-1.35225440e-09 -4.75125207e-10 6.07626091e-09] [ 1.16327277e-09 4.36444630e-11 7.02015605e-10] [-8.62202212e-10 -5.94224287e-10 -1.07502745e-09] [ 1.31541235e-09 1.26062643e-09 -1.76931353e-09] [ 8.58598470e-11 3.24130012e-09 -2.18082073e-09] [ 1.32040878e-10 -1.51288221e-09 -1.92990028e-09] [-8.38250601e-10 5.64419594e-10 -4.20671271e-09] [ 7.40663031e-10 -4.29361658e-09 6.71215035e-09] [-1.90988417e-09 -1.53726773e-10 5.17352880e-09] [ 5.05798916e-10 -1.68439130e-09 -1.02968416e-08] [-2.08079224e-09 5.45876261e-10 8.06870473e-10] [ 1.76256152e-09 -2.43256767e-09 4.08641340e-09]] stress = [ 7.98079308e-12 -1.75169870e-10 2.02885417e-10 8.28880601e-12 9.38357823e-11 -5.83586401e-11] energy per atom = -3.567110321202215 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0