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_001 ==== 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 11:37:47 -76.221759 0.800867 BFGS: 1 11:37:47 -76.270047 0.756044 BFGS: 2 11:37:47 -76.446402 0.546172 BFGS: 3 11:37:47 -76.565517 0.489625 BFGS: 4 11:37:47 -76.637643 0.544153 BFGS: 5 11:37:47 -76.679834 0.419807 BFGS: 6 11:37:47 -76.709577 0.423910 BFGS: 7 11:37:47 -76.774103 0.406911 BFGS: 8 11:37:47 -76.837941 0.386364 BFGS: 9 11:37:47 -76.892231 0.358240 BFGS: 10 11:37:47 -76.942386 0.336436 BFGS: 11 11:37:47 -76.976765 0.303381 BFGS: 12 11:37:47 -77.001031 0.353533 BFGS: 13 11:37:47 -77.022208 0.371631 BFGS: 14 11:37:47 -77.043004 0.364604 BFGS: 15 11:37:47 -77.068876 0.307450 BFGS: 16 11:37:47 -77.099287 0.238612 BFGS: 17 11:37:47 -77.119984 0.515153 BFGS: 18 11:37:47 -77.136428 0.539910 BFGS: 19 11:37:47 -77.188880 0.294924 BFGS: 20 11:37:47 -77.210571 0.315221 BFGS: 21 11:37:47 -77.234180 0.307842 BFGS: 22 11:37:48 -77.258002 0.285665 BFGS: 23 11:37:48 -77.280988 0.255758 BFGS: 24 11:37:48 -77.302606 0.241663 BFGS: 25 11:37:48 -77.322532 0.293485 BFGS: 26 11:37:48 -77.341272 0.344217 BFGS: 27 11:37:48 -77.360265 0.383967 BFGS: 28 11:37:48 -77.381561 0.346827 BFGS: 29 11:37:48 -77.403981 0.303129 BFGS: 30 11:37:48 -77.451514 0.240076 BFGS: 31 11:37:48 -77.469859 0.236230 BFGS: 32 11:37:48 -77.484177 0.215412 BFGS: 33 11:37:48 -77.504205 0.210863 BFGS: 34 11:37:48 -77.521893 0.199069 BFGS: 35 11:37:48 -77.539342 0.179592 BFGS: 36 11:37:48 -77.548650 0.182576 BFGS: 37 11:37:48 -77.554573 0.166886 BFGS: 38 11:37:48 -77.561608 0.158296 BFGS: 39 11:37:49 -77.571193 0.166889 BFGS: 40 11:37:49 -77.579574 0.151685 BFGS: 41 11:37:49 -77.585020 0.148837 BFGS: 42 11:37:49 -77.589869 0.152760 BFGS: 43 11:37:49 -77.595990 0.153750 BFGS: 44 11:37:49 -77.603626 0.140494 BFGS: 45 11:37:49 -77.610065 0.159981 BFGS: 46 11:37:49 -77.614298 0.140465 BFGS: 47 11:37:49 -77.618040 0.116723 BFGS: 48 11:37:49 -77.623267 0.113321 BFGS: 49 11:37:49 -77.627543 0.457162 BFGS: 50 11:37:49 -77.615221 0.386861 BFGS: 51 11:37:49 -77.633944 0.156734 BFGS: 52 11:37:49 -77.636712 0.099947 BFGS: 53 11:37:49 -77.636947 0.584705 BFGS: 54 11:37:50 -77.643308 0.085403 BFGS: 55 11:37:50 -77.646176 0.077322 BFGS: 56 11:37:50 -77.652022 0.217774 BFGS: 57 11:37:50 -77.656291 0.127357 BFGS: 58 11:37:50 -77.660302 0.158770 BFGS: 59 11:37:50 -77.666154 0.168656 BFGS: 60 11:37:50 -77.673392 0.154318 BFGS: 61 11:37:50 -77.681773 0.162194 BFGS: 62 11:37:50 -77.686345 0.273898 BFGS: 63 11:37:50 -77.696467 0.273119 BFGS: 64 11:37:50 -77.706038 0.270793 BFGS: 65 11:37:50 -77.714498 0.279688 BFGS: 66 11:37:50 -77.722899 0.294774 BFGS: 67 11:37:50 -77.731370 0.322162 BFGS: 68 11:37:50 -77.740011 0.326583 BFGS: 69 11:37:50 -77.748859 0.330558 BFGS: 70 11:37:50 -77.758639 0.366389 BFGS: 71 11:37:50 -77.768497 0.402644 BFGS: 72 11:37:50 -77.778559 0.438779 BFGS: 73 11:37:50 -77.788490 0.466864 BFGS: 74 11:37:50 -77.797417 0.499441 BFGS: 75 11:37:50 -77.819052 0.586380 BFGS: 76 11:37:50 -77.835315 0.611209 BFGS: 77 11:37:50 -77.863534 0.582815 BFGS: 78 11:37:51 -77.898514 0.478986 BFGS: 79 11:37:51 -77.944484 0.435113 BFGS: 80 11:37:51 -77.989123 0.415275 BFGS: 81 11:37:51 -78.036694 0.334908 BFGS: 82 11:37:51 -78.062623 0.286190 BFGS: 83 11:37:51 -78.086085 0.262848 BFGS: 84 11:37:51 -78.116384 0.298554 BFGS: 85 11:37:51 -78.149760 0.374135 BFGS: 86 11:37:51 -78.185225 0.461386 BFGS: 87 11:37:51 -78.221953 0.528867 BFGS: 88 11:37:51 -78.259038 0.531431 BFGS: 89 11:37:51 -78.298616 0.440390 BFGS: 90 11:37:51 -78.332372 0.383935 BFGS: 91 11:37:51 -78.356146 0.287293 BFGS: 92 11:37:51 -78.363153 0.255051 BFGS: 93 11:37:51 -78.372860 0.227904 BFGS: 94 11:37:51 -78.378080 0.197454 BFGS: 95 11:37:51 -78.388041 0.139666 BFGS: 96 11:37:51 -78.393961 0.169842 BFGS: 97 11:37:51 -78.398890 0.189537 BFGS: 98 11:37:51 -78.403305 0.217442 BFGS: 99 11:37:51 -78.409848 0.185569 BFGS: 100 11:37:51 -78.408537 0.138491 BFGS: 101 11:37:51 -78.413611 0.185482 BFGS: 102 11:37:51 -78.403493 0.264476 BFGS: 103 11:37:51 -78.418683 0.193539 BFGS: 104 11:37:51 -78.417761 0.132277 BFGS: 105 11:37:51 -78.423515 0.141695 BFGS: 106 11:37:51 -78.412749 0.240317 BFGS: 107 11:37:52 -78.424668 0.181010 BFGS: 108 11:37:52 -78.422180 0.095305 BFGS: 109 11:37:52 -78.427674 0.148226 BFGS: 110 11:37:52 -78.415039 0.246610 BFGS: 111 11:37:52 -78.428551 0.174686 BFGS: 112 11:37:52 -78.425031 0.088639 BFGS: 113 11:37:52 -78.430060 0.149374 BFGS: 114 11:37:52 -78.420210 0.234859 BFGS: 115 11:37:52 -78.431695 0.169339 BFGS: 116 11:37:52 -78.427400 0.093724 BFGS: 117 11:37:52 -78.430530 0.114883 BFGS: 118 11:37:52 -78.429779 0.213154 BFGS: 119 11:37:52 -78.435836 0.071502 BFGS: 120 11:37:52 -78.436418 0.101283 BFGS: 121 11:37:53 -78.437581 0.053645 BFGS: 122 11:37:53 -78.439510 0.048231 BFGS: 123 11:37:53 -78.440276 0.056940 BFGS: 124 11:37:53 -78.441554 0.061198 BFGS: 125 11:37:53 -78.442193 0.049905 BFGS: 126 11:37:53 -78.442882 0.038305 BFGS: 127 11:37:53 -78.443419 0.036869 BFGS: 128 11:37:53 -78.443913 0.036648 BFGS: 129 11:37:53 -78.444262 0.035493 BFGS: 130 11:37:54 -78.444594 0.033702 BFGS: 131 11:37:54 -78.444992 0.030898 BFGS: 132 11:37:54 -78.445469 0.032353 BFGS: 133 11:37:54 -78.445949 0.032802 BFGS: 134 11:37:54 -78.446293 0.030782 BFGS: 135 11:37:54 -78.446606 0.031686 BFGS: 136 11:37:54 -78.446981 0.031688 BFGS: 137 11:37:54 -78.447513 0.030955 BFGS: 138 11:37:55 -78.448099 0.028568 BFGS: 139 11:37:55 -78.448558 0.034817 BFGS: 140 11:37:55 -78.448858 0.034798 BFGS: 141 11:37:55 -78.449139 0.030429 BFGS: 142 11:37:56 -78.449551 0.030859 BFGS: 143 11:37:56 -78.450047 0.027069 BFGS: 144 11:37:56 -78.450458 0.026272 BFGS: 145 11:37:56 -78.450699 0.030240 BFGS: 146 11:37:56 -78.450901 0.030951 BFGS: 147 11:37:56 -78.451184 0.029588 BFGS: 148 11:37:56 -78.451603 0.035303 BFGS: 149 11:37:56 -78.452000 0.038194 BFGS: 150 11:37:56 -78.452265 0.036108 BFGS: 151 11:37:56 -78.452469 0.033809 BFGS: 152 11:37:56 -78.452749 0.036691 BFGS: 153 11:37:56 -78.453198 0.039778 BFGS: 154 11:37:56 -78.453761 0.044725 BFGS: 155 11:37:56 -78.454271 0.041154 BFGS: 156 11:37:56 -78.454699 0.037674 BFGS: 157 11:37:57 -78.455193 0.036008 BFGS: 158 11:37:57 -78.455965 0.038295 BFGS: 159 11:37:57 -78.457069 0.052439 BFGS: 160 11:37:57 -78.458236 0.066478 BFGS: 161 11:37:57 -78.459160 0.058699 BFGS: 162 11:37:57 -78.459956 0.049351 BFGS: 163 11:37:57 -78.460949 0.060891 BFGS: 164 11:37:58 -78.462346 0.066041 BFGS: 165 11:37:58 -78.463859 0.055641 BFGS: 166 11:37:58 -78.464853 0.065154 BFGS: 167 11:37:58 -78.465616 0.074712 BFGS: 168 11:37:58 -78.466517 0.058876 BFGS: 169 11:37:58 -78.467282 0.045472 BFGS: 170 11:37:58 -78.468578 0.099354 BFGS: 171 11:37:58 -78.468245 0.054483 BFGS: 172 11:37:58 -78.469308 0.036213 BFGS: 173 11:37:58 -78.469783 0.028790 BFGS: 174 11:37:58 -78.470035 0.032169 BFGS: 175 11:37:58 -78.470532 0.038342 BFGS: 176 11:37:59 -78.470857 0.036008 BFGS: 177 11:37:59 -78.471401 0.045373 BFGS: 178 11:37:59 -78.471844 0.037072 BFGS: 179 11:37:59 -78.472077 0.038345 BFGS: 180 11:37:59 -78.472545 0.045683 BFGS: 181 11:37:59 -78.472805 0.056412 BFGS: 182 11:37:59 -78.473446 0.034882 BFGS: 183 11:37:59 -78.473831 0.034998 BFGS: 184 11:37:59 -78.474114 0.034101 BFGS: 185 11:37:59 -78.474243 0.032735 BFGS: 186 11:38:00 -78.474620 0.030256 BFGS: 187 11:38:00 -78.474894 0.023551 BFGS: 188 11:38:00 -78.475082 0.026699 BFGS: 189 11:38:00 -78.475187 0.022655 BFGS: 190 11:38:00 -78.475309 0.027471 BFGS: 191 11:38:00 -78.475476 0.019698 BFGS: 192 11:38:00 -78.475710 0.015188 BFGS: 193 11:38:00 -78.475836 0.019342 BFGS: 194 11:38:01 -78.475903 0.018675 BFGS: 195 11:38:01 -78.475958 0.014187 BFGS: 196 11:38:01 -78.476025 0.012959 BFGS: 197 11:38:01 -78.476109 0.010405 BFGS: 198 11:38:01 -78.476181 0.009448 BFGS: 199 11:38:01 -78.476220 0.009986 BFGS: 200 11:38:01 -78.476239 0.009223 BFGS: 201 11:38:01 -78.476257 0.008733 BFGS: 202 11:38:02 -78.476283 0.006765 BFGS: 203 11:38:02 -78.476308 0.005294 BFGS: 204 11:38:02 -78.476324 0.006828 BFGS: 205 11:38:02 -78.476331 0.006451 BFGS: 206 11:38:02 -78.476337 0.005014 BFGS: 207 11:38:03 -78.476348 0.004656 BFGS: 208 11:38:03 -78.476362 0.004876 BFGS: 209 11:38:03 -78.476373 0.005203 BFGS: 210 11:38:03 -78.476379 0.005457 BFGS: 211 11:38:03 -78.476384 0.004387 BFGS: 212 11:38:04 -78.476390 0.003379 BFGS: 213 11:38:04 -78.476397 0.002969 BFGS: 214 11:38:04 -78.476403 0.003425 BFGS: 215 11:38:04 -78.476406 0.003357 BFGS: 216 11:38:04 -78.476408 0.002737 BFGS: 217 11:38:05 -78.476410 0.002085 BFGS: 218 11:38:05 -78.476414 0.002016 BFGS: 219 11:38:05 -78.476417 0.002079 BFGS: 220 11:38:05 -78.476418 0.002372 BFGS: 221 11:38:05 -78.476419 0.002075 BFGS: 222 11:38:05 -78.476420 0.001418 BFGS: 223 11:38:05 -78.476422 0.001374 BFGS: 224 11:38:06 -78.476423 0.001214 BFGS: 225 11:38:06 -78.476423 0.001221 BFGS: 226 11:38:06 -78.476423 0.001191 BFGS: 227 11:38:06 -78.476424 0.001114 BFGS: 228 11:38:06 -78.476424 0.001109 BFGS: 229 11:38:06 -78.476425 0.000984 BFGS: 230 11:38:06 -78.476425 0.000748 BFGS: 231 11:38:06 -78.476426 0.000715 BFGS: 232 11:38:07 -78.476426 0.000659 BFGS: 233 11:38:07 -78.476426 0.000544 BFGS: 234 11:38:07 -78.476426 0.000581 BFGS: 235 11:38:07 -78.476426 0.000649 BFGS: 236 11:38:07 -78.476426 0.000563 BFGS: 237 11:38:07 -78.476426 0.000615 BFGS: 238 11:38:07 -78.476426 0.000543 BFGS: 239 11:38:08 -78.476427 0.000375 BFGS: 240 11:38:08 -78.476427 0.000363 BFGS: 241 11:38:08 -78.476427 0.000337 BFGS: 242 11:38:08 -78.476427 0.000303 BFGS: 243 11:38:08 -78.476427 0.000245 BFGS: 244 11:38:09 -78.476427 0.000268 BFGS: 245 11:38:09 -78.476427 0.000237 BFGS: 246 11:38:09 -78.476427 0.000267 BFGS: 247 11:38:09 -78.476427 0.000261 BFGS: 248 11:38:09 -78.476427 0.000234 BFGS: 249 11:38:09 -78.476427 0.000183 BFGS: 250 11:38:10 -78.476427 0.000222 BFGS: 251 11:38:10 -78.476427 0.000207 BFGS: 252 11:38:10 -78.476427 0.000173 BFGS: 253 11:38:10 -78.476427 0.000168 BFGS: 254 11:38:11 -78.476427 0.000164 BFGS: 255 11:38:11 -78.476427 0.000149 BFGS: 256 11:38:11 -78.476427 0.000134 BFGS: 257 11:38:11 -78.476427 0.000127 BFGS: 258 11:38:11 -78.476427 0.000122 BFGS: 259 11:38:11 -78.476427 0.000126 BFGS: 260 11:38:12 -78.476427 0.000130 BFGS: 261 11:38:12 -78.476427 0.000135 BFGS: 262 11:38:12 -78.476427 0.000146 BFGS: 263 11:38:12 -78.476427 0.000129 BFGS: 264 11:38:12 -78.476427 0.000106 BFGS: 265 11:38:12 -78.476427 0.000122 BFGS: 266 11:38:12 -78.476427 0.000116 BFGS: 267 11:38:13 -78.476427 0.000094 BFGS: 268 11:38:13 -78.476427 0.000093 BFGS: 269 11:38:13 -78.476427 0.000076 BFGS: 270 11:38:13 -78.476427 0.000063 BFGS: 271 11:38:13 -78.476427 0.000053 BFGS: 272 11:38:13 -78.476427 0.000047 BFGS: 273 11:38:13 -78.476427 0.000039 BFGS: 274 11:38:13 -78.476427 0.000035 BFGS: 275 11:38:13 -78.476427 0.000042 BFGS: 276 11:38:13 -78.476427 0.000048 BFGS: 277 11:38:14 -78.476427 0.000044 BFGS: 278 11:38:14 -78.476427 0.000036 BFGS: 279 11:38:14 -78.476427 0.000037 BFGS: 280 11:38:14 -78.476427 0.000041 BFGS: 281 11:38:14 -78.476427 0.000044 BFGS: 282 11:38:14 -78.476427 0.000042 BFGS: 283 11:38:14 -78.476427 0.000041 BFGS: 284 11:38:14 -78.476427 0.000045 BFGS: 285 11:38:15 -78.476427 0.000039 BFGS: 286 11:38:15 -78.476427 0.000044 BFGS: 287 11:38:15 -78.476427 0.000052 BFGS: 288 11:38:15 -78.476427 0.000046 BFGS: 289 11:38:15 -78.476427 0.000032 BFGS: 290 11:38:15 -78.476427 0.000028 BFGS: 291 11:38:15 -78.476427 0.000030 BFGS: 292 11:38:15 -78.476427 0.000032 BFGS: 293 11:38:15 -78.476427 0.000030 BFGS: 294 11:38:15 -78.476427 0.000030 BFGS: 295 11:38:16 -78.476427 0.000031 BFGS: 296 11:38:16 -78.476427 0.000030 BFGS: 297 11:38:16 -78.476427 0.000027 BFGS: 298 11:38:16 -78.476427 0.000025 BFGS: 299 11:38:16 -78.476427 0.000025 BFGS: 300 11:38:16 -78.476427 0.000021 BFGS: 301 11:38:16 -78.476427 0.000014 BFGS: 302 11:38:16 -78.476427 0.000015 BFGS: 303 11:38:16 -78.476427 0.000013 BFGS: 304 11:38:17 -78.476427 0.000010 BFGS: 305 11:38:17 -78.476427 0.000008 BFGS: 306 11:38:17 -78.476427 0.000008 BFGS: 307 11:38:17 -78.476427 0.000008 BFGS: 308 11:38:17 -78.476427 0.000007 BFGS: 309 11:38:17 -78.476427 0.000007 BFGS: 310 11:38:17 -78.476427 0.000005 BFGS: 311 11:38:17 -78.476427 0.000005 BFGS: 312 11:38:17 -78.476427 0.000005 BFGS: 313 11:38:18 -78.476427 0.000004 BFGS: 314 11:38:18 -78.476427 0.000003 BFGS: 315 11:38:18 -78.476427 0.000002 BFGS: 316 11:38:18 -78.476427 0.000002 BFGS: 317 11:38:18 -78.476427 0.000002 BFGS: 318 11:38:18 -78.476427 0.000001 BFGS: 319 11:38:18 -78.476427 0.000001 BFGS: 320 11:38:18 -78.476427 0.000001 BFGS: 321 11:38:18 -78.476427 0.000001 BFGS: 322 11:38:18 -78.476427 0.000001 BFGS: 323 11:38:18 -78.476427 0.000001 BFGS: 324 11:38:19 -78.476427 0.000001 BFGS: 325 11:38:19 -78.476427 0.000001 BFGS: 326 11:38:19 -78.476427 0.000001 BFGS: 327 11:38:19 -78.476427 0.000001 BFGS: 328 11:38:19 -78.476427 0.000001 BFGS: 329 11:38:19 -78.476427 0.000001 BFGS: 330 11:38:19 -78.476427 0.000001 BFGS: 331 11:38:19 -78.476427 0.000001 BFGS: 332 11:38:20 -78.476427 0.000001 BFGS: 333 11:38:20 -78.476427 0.000001 BFGS: 334 11:38:20 -78.476427 0.000001 BFGS: 335 11:38:20 -78.476427 0.000001 BFGS: 336 11:38:20 -78.476427 0.000000 BFGS: 337 11:38:20 -78.476427 0.000000 BFGS: 338 11:38:20 -78.476427 0.000000 BFGS: 339 11:38:20 -78.476427 0.000000 BFGS: 340 11:38:20 -78.476427 0.000000 BFGS: 341 11:38:21 -78.476427 0.000000 BFGS: 342 11:38:21 -78.476427 0.000000 BFGS: 343 11:38:21 -78.476427 0.000000 BFGS: 344 11:38:21 -78.476427 0.000000 BFGS: 345 11:38:21 -78.476427 0.000000 BFGS: 346 11:38:21 -78.476427 0.000000 BFGS: 347 11:38:21 -78.476427 0.000000 BFGS: 348 11:38:21 -78.476427 0.000000 BFGS: 349 11:38:21 -78.476427 0.000000 BFGS: 350 11:38:22 -78.476427 0.000000 BFGS: 351 11:38:22 -78.476427 0.000000 BFGS: 352 11:38:22 -78.476427 0.000000 BFGS: 353 11:38:22 -78.476427 0.000000 BFGS: 354 11:38:22 -78.476427 0.000000 BFGS: 355 11:38:22 -78.476427 0.000000 BFGS: 356 11:38:22 -78.476427 0.000000 BFGS: 357 11:38:22 -78.476427 0.000000 BFGS: 358 11:38:22 -78.476427 0.000000 BFGS: 359 11:38:22 -78.476427 0.000000 BFGS: 360 11:38:23 -78.476427 0.000000 BFGS: 361 11:38:23 -78.476427 0.000000 BFGS: 362 11:38:23 -78.476427 0.000000 BFGS: 363 11:38:23 -78.476427 0.000000 BFGS: 364 11:38:23 -78.476427 0.000000 BFGS: 365 11:38:23 -78.476427 0.000000 BFGS: 366 11:38:23 -78.476427 0.000000 BFGS: 367 11:38:23 -78.476427 0.000000 BFGS: 368 11:38:23 -78.476427 0.000000 BFGS: 369 11:38:23 -78.476427 0.000000 BFGS: 370 11:38:24 -78.476427 0.000000 BFGS: 371 11:38:24 -78.476427 0.000000 BFGS: 372 11:38:24 -78.476427 0.000000 BFGS: 373 11:38:24 -78.476427 0.000000 BFGS: 374 11:38:24 -78.476427 0.000000 BFGS: 375 11:38:24 -78.476427 0.000000 BFGS: 376 11:38:24 -78.476427 0.000000 BFGS: 377 11:38:24 -78.476427 0.000000 BFGS: 378 11:38:24 -78.476427 0.000000 BFGS: 379 11:38:24 -78.476427 0.000000 BFGS: 380 11:38:25 -78.476427 0.000000 BFGS: 381 11:38:25 -78.476427 0.000000 BFGS: 382 11:38:25 -78.476427 0.000000 BFGS: 383 11:38:25 -78.476427 0.000000 BFGS: 384 11:38:25 -78.476427 0.000000 BFGS: 385 11:38:25 -78.476427 0.000000 BFGS: 386 11:38:25 -78.476427 0.000000 BFGS: 387 11:38:25 -78.476427 0.000000 BFGS: 388 11:38:25 -78.476427 0.000000 BFGS: 389 11:38:26 -78.476427 0.000000 BFGS: 390 11:38:26 -78.476427 0.000000 BFGS: 391 11:38:26 -78.476427 0.000000 BFGS: 392 11:38:26 -78.476427 0.000000 BFGS: 393 11:38:26 -78.476427 0.000000 BFGS: 394 11:38:26 -78.476427 0.000000 BFGS: 395 11:38:26 -78.476427 0.000000 BFGS: 396 11:38:26 -78.476427 0.000000 BFGS: 397 11:38:26 -78.476427 0.000000 BFGS: 398 11:38:26 -78.476427 0.000000 BFGS: 399 11:38:26 -78.476427 0.000000 BFGS: 400 11:38:27 -78.476427 0.000000 BFGS: 401 11:38:27 -78.476427 0.000000 BFGS: 402 11:38:27 -78.476427 0.000000 BFGS: 403 11:38:27 -78.476427 0.000000 BFGS: 404 11:38:27 -78.476427 0.000000 BFGS: 405 11:38:27 -78.476427 0.000000 BFGS: 406 11:38:27 -78.476427 0.000000 BFGS: 407 11:38:27 -78.476427 0.000000 BFGS: 408 11:38:27 -78.476427 0.000000 BFGS: 409 11:38:27 -78.476427 0.000000 BFGS: 410 11:38:28 -78.476427 0.000000 BFGS: 411 11:38:28 -78.476427 0.000000 BFGS: 412 11:38:28 -78.476427 0.000000 BFGS: 413 11:38:28 -78.476427 0.000000 BFGS: 414 11:38:28 -78.476427 0.000000 BFGS: 415 11:38:28 -78.476427 0.000000 BFGS: 416 11:38:28 -78.476427 0.000000 BFGS: 417 11:38:28 -78.476427 0.000000 BFGS: 418 11:38:28 -78.476427 0.000000 BFGS: 419 11:38:29 -78.476427 0.000000 BFGS: 420 11:38:29 -78.476427 0.000000 BFGS: 421 11:38:29 -78.476427 0.000000 BFGS: 422 11:38:29 -78.476427 0.000000 BFGS: 423 11:38:29 -78.476427 0.000000 BFGS: 424 11:38:29 -78.476427 0.000000 BFGS: 425 11:38:29 -78.476427 0.000000 BFGS: 426 11:38:29 -78.476427 0.000000 BFGS: 427 11:38:29 -78.476427 0.000000 BFGS: 428 11:38:30 -78.476427 0.000000 BFGS: 429 11:38:30 -78.476427 0.000000 BFGS: 430 11:38:30 -78.476427 0.000000 BFGS: 431 11:38:30 -78.476427 0.000000 BFGS: 432 11:38:30 -78.476427 0.000000 BFGS: 433 11:38:30 -78.476427 0.000000 BFGS: 434 11:38:30 -78.476427 0.000000 BFGS: 435 11:38:30 -78.476427 0.000000 BFGS: 436 11:38:30 -78.476427 0.000000 BFGS: 437 11:38:30 -78.476427 0.000000 BFGS: 438 11:38:30 -78.476427 0.000000 BFGS: 439 11:38:31 -78.476427 0.000000 BFGS: 440 11:38:31 -78.476427 0.000000 BFGS: 441 11:38:31 -78.476427 0.000000 BFGS: 442 11:38:31 -78.476427 0.000000 BFGS: 443 11:38:31 -78.476427 0.000000 BFGS: 444 11:38:31 -78.476427 0.000000 BFGS: 445 11:38:31 -78.476427 0.000000 BFGS: 446 11:38:31 -78.476427 0.000000 BFGS: 447 11:38:31 -78.476427 0.000000 BFGS: 448 11:38:32 -78.476427 0.000000 BFGS: 449 11:38:32 -78.476427 0.000000 BFGS: 450 11:38:32 -78.476427 0.000000 BFGS: 451 11:38:32 -78.476427 0.000000 BFGS: 452 11:38:32 -78.476427 0.000000 BFGS: 453 11:38:32 -78.476427 0.000000 BFGS: 454 11:38:32 -78.476427 0.000000 BFGS: 455 11:38:32 -78.476427 0.000000 BFGS: 456 11:38:32 -78.476427 0.000000 BFGS: 457 11:38:32 -78.476427 0.000000 BFGS: 458 11:38:32 -78.476427 0.000000 BFGS: 459 11:38:32 -78.476427 0.000000 BFGS: 460 11:38:33 -78.476427 0.000000 BFGS: 461 11:38:33 -78.476427 0.000000 BFGS: 462 11:38:33 -78.476427 0.000000 BFGS: 463 11:38:33 -78.476427 0.000000 BFGS: 464 11:38:33 -78.476427 0.000000 BFGS: 465 11:38:33 -78.476427 0.000000 BFGS: 466 11:38:33 -78.476427 0.000000 BFGS: 467 11:38:33 -78.476427 0.000000 BFGS: 468 11:38:33 -78.476427 0.000000 BFGS: 469 11:38:33 -78.476427 0.000000 BFGS: 470 11:38:33 -78.476427 0.000000 BFGS: 471 11:38:34 -78.476427 0.000000 BFGS: 472 11:38:34 -78.476427 0.000000 BFGS: 473 11:38:34 -78.476427 0.000000 BFGS: 474 11:38:34 -78.476427 0.000000 BFGS: 475 11:38:34 -78.476427 0.000000 BFGS: 476 11:38:34 -78.476427 0.000000 BFGS: 477 11:38:34 -78.476427 0.000000 BFGS: 478 11:38:34 -78.476427 0.000000 BFGS: 479 11:38:34 -78.476427 0.000000 BFGS: 480 11:38:34 -78.476427 0.000000 BFGS: 481 11:38:34 -78.476427 0.000000 BFGS: 482 11:38:35 -78.476427 0.000000 BFGS: 483 11:38:35 -78.476427 0.000000 BFGS: 484 11:38:35 -78.476427 0.000000 BFGS: 485 11:38:35 -78.476427 0.000000 BFGS: 486 11:38:35 -78.476427 0.000000 BFGS: 487 11:38:35 -78.476427 0.000000 BFGS: 488 11:38:35 -78.476427 0.000000 BFGS: 489 11:38:35 -78.476427 0.000000 BFGS: 490 11:38:35 -78.476427 0.000000 BFGS: 491 11:38:35 -78.476427 0.000000 BFGS: 492 11:38:35 -78.476427 0.000000 BFGS: 493 11:38:35 -78.476427 0.000000 BFGS: 494 11:38:36 -78.476427 0.000000 BFGS: 495 11:38:36 -78.476427 0.000000 BFGS: 496 11:38:36 -78.476427 0.000000 BFGS: 497 11:38:36 -78.476427 0.000000 BFGS: 498 11:38:36 -78.476427 0.000000 BFGS: 499 11:38:36 -78.476427 0.000000 BFGS: 500 11:38:36 -78.476427 0.000000 BFGS: 501 11:38:36 -78.476427 0.000000 BFGS: 502 11:38:36 -78.476427 0.000000 BFGS: 503 11:38:36 -78.476427 0.000000 BFGS: 504 11:38:36 -78.476427 0.000000 BFGS: 505 11:38:36 -78.476427 0.000000 BFGS: 506 11:38:36 -78.476427 0.000000 BFGS: 507 11:38:37 -78.476427 0.000000 BFGS: 508 11:38:37 -78.476427 0.000000 BFGS: 509 11:38:37 -78.476427 0.000000 BFGS: 510 11:38:37 -78.476427 0.000000 BFGS: 511 11:38:37 -78.476427 0.000000 BFGS: 512 11:38:37 -78.476427 0.000000 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