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: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== 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 12:35:10 -74.328859 1.029985 BFGS: 1 12:35:10 -74.429831 0.913902 BFGS: 2 12:35:10 -74.679805 0.666964 BFGS: 3 12:35:10 -74.809676 0.657935 BFGS: 4 12:35:10 -74.869963 0.677340 BFGS: 5 12:35:10 -74.955007 0.702361 BFGS: 6 12:35:10 -75.049424 0.805630 BFGS: 7 12:35:11 -75.149888 0.848244 BFGS: 8 12:35:11 -75.251834 0.841081 BFGS: 9 12:35:11 -75.351847 0.797278 BFGS: 10 12:35:11 -75.445676 0.733988 BFGS: 11 12:35:11 -75.530768 0.664396 BFGS: 12 12:35:11 -75.606658 0.598298 BFGS: 13 12:35:11 -75.673805 0.539490 BFGS: 14 12:35:11 -75.739397 0.571164 BFGS: 15 12:35:12 -75.812454 0.646913 BFGS: 16 12:35:12 -75.874200 0.596170 BFGS: 17 12:35:12 -75.957031 0.568519 BFGS: 18 12:35:12 -76.031965 0.534704 BFGS: 19 12:35:12 -76.092066 0.534783 BFGS: 20 12:35:12 -76.142190 0.569749 BFGS: 21 12:35:12 -76.214840 0.517761 BFGS: 22 12:35:13 -76.286878 0.510773 BFGS: 23 12:35:13 -76.361361 0.627652 BFGS: 24 12:35:13 -76.429071 0.631894 BFGS: 25 12:35:13 -76.493377 0.597374 BFGS: 26 12:35:13 -76.560576 0.578281 BFGS: 27 12:35:13 -76.631961 0.599045 BFGS: 28 12:35:14 -76.703524 0.585154 BFGS: 29 12:35:14 -76.775128 0.541021 BFGS: 30 12:35:14 -76.843386 0.542505 BFGS: 31 12:35:14 -76.907790 0.591258 BFGS: 32 12:35:14 -76.968449 0.534780 BFGS: 33 12:35:14 -77.015679 0.517352 BFGS: 34 12:35:14 -77.100880 0.426924 BFGS: 35 12:35:15 -77.156726 0.609819 BFGS: 36 12:35:15 -77.207796 0.698921 BFGS: 37 12:35:15 -77.247121 0.704716 BFGS: 38 12:35:15 -77.292091 0.618592 BFGS: 39 12:35:15 -77.339759 0.506075 BFGS: 40 12:35:15 -77.391419 0.492889 BFGS: 41 12:35:15 -77.439789 0.472058 BFGS: 42 12:35:16 -77.486377 0.499573 BFGS: 43 12:35:16 -77.529858 0.605707 BFGS: 44 12:35:16 -77.575806 0.638646 BFGS: 45 12:35:16 -77.620932 0.568773 BFGS: 46 12:35:16 -77.666307 0.424048 BFGS: 47 12:35:16 -77.707387 0.365753 BFGS: 48 12:35:16 -77.748627 0.334743 BFGS: 49 12:35:16 -77.780567 0.365919 BFGS: 50 12:35:17 -77.816805 0.358910 BFGS: 51 12:35:17 -77.860361 0.344526 BFGS: 52 12:35:17 -77.901492 0.407925 BFGS: 53 12:35:17 -77.943168 0.446429 BFGS: 54 12:35:17 -77.986267 0.459881 BFGS: 55 12:35:17 -78.028494 0.434800 BFGS: 56 12:35:17 -78.068112 0.464211 BFGS: 57 12:35:18 -78.105579 0.380839 BFGS: 58 12:35:18 -78.140666 0.318072 BFGS: 59 12:35:18 -78.168268 0.274335 BFGS: 60 12:35:18 -78.188322 0.281466 BFGS: 61 12:35:18 -78.210329 0.312100 BFGS: 62 12:35:18 -78.232563 0.296495 BFGS: 63 12:35:18 -78.255794 0.355479 BFGS: 64 12:35:18 -78.276813 0.449658 BFGS: 65 12:35:19 -78.299680 0.427997 BFGS: 66 12:35:19 -78.322158 0.332836 BFGS: 67 12:35:19 -78.350511 0.286490 BFGS: 68 12:35:19 -78.369504 0.322436 BFGS: 69 12:35:19 -78.386231 0.334413 BFGS: 70 12:35:19 -78.406845 0.294881 BFGS: 71 12:35:20 -78.428306 0.292677 BFGS: 72 12:35:20 -78.448283 0.287743 BFGS: 73 12:35:20 -78.466815 0.383206 BFGS: 74 12:35:20 -78.482441 0.379822 BFGS: 75 12:35:20 -78.498459 0.261969 BFGS: 76 12:35:20 -78.515461 0.332768 BFGS: 77 12:35:21 -78.536193 0.378813 BFGS: 78 12:35:21 -78.553054 0.358850 BFGS: 79 12:35:21 -78.571376 0.406714 BFGS: 80 12:35:21 -78.587407 0.424250 BFGS: 81 12:35:21 -78.604365 0.399646 BFGS: 82 12:35:21 -78.619158 0.336410 BFGS: 83 12:35:21 -78.635172 0.267767 BFGS: 84 12:35:22 -78.647575 0.204448 BFGS: 85 12:35:22 -78.661505 0.233781 BFGS: 86 12:35:22 -78.671039 0.318559 BFGS: 87 12:35:22 -78.684798 0.333897 BFGS: 88 12:35:22 -78.696958 0.205342 BFGS: 89 12:35:22 -78.707348 0.180721 BFGS: 90 12:35:22 -78.715754 0.171288 BFGS: 91 12:35:22 -78.722785 0.232303 BFGS: 92 12:35:23 -78.730143 0.224060 BFGS: 93 12:35:23 -78.737898 0.150475 BFGS: 94 12:35:23 -78.744219 0.154402 BFGS: 95 12:35:23 -78.749172 0.161653 BFGS: 96 12:35:23 -78.753610 0.157811 BFGS: 97 12:35:23 -78.758076 0.117450 BFGS: 98 12:35:23 -78.762350 0.116024 BFGS: 99 12:35:24 -78.766037 0.143847 BFGS: 100 12:35:24 -78.770026 0.141426 BFGS: 101 12:35:24 -78.775372 0.152817 BFGS: 102 12:35:24 -78.781957 0.175940 BFGS: 103 12:35:24 -78.788186 0.204903 BFGS: 104 12:35:24 -78.794124 0.162112 BFGS: 105 12:35:24 -78.799628 0.154419 BFGS: 106 12:35:25 -78.807084 0.167817 BFGS: 107 12:35:25 -78.813411 0.174697 BFGS: 108 12:35:25 -78.821486 0.190618 BFGS: 109 12:35:25 -78.827601 0.189264 BFGS: 110 12:35:25 -78.833778 0.189532 BFGS: 111 12:35:25 -78.838538 0.184352 BFGS: 112 12:35:25 -78.845389 0.167696 BFGS: 113 12:35:26 -78.849677 0.173884 BFGS: 114 12:35:26 -78.854483 0.151950 BFGS: 115 12:35:26 -78.857318 0.149353 BFGS: 116 12:35:26 -78.860816 0.100753 BFGS: 117 12:35:26 -78.863436 0.121320 BFGS: 118 12:35:26 -78.865134 0.100103 BFGS: 119 12:35:26 -78.866575 0.068765 BFGS: 120 12:35:27 -78.867860 0.063320 BFGS: 121 12:35:27 -78.868929 0.061859 BFGS: 122 12:35:27 -78.869751 0.064962 BFGS: 123 12:35:27 -78.870444 0.051160 BFGS: 124 12:35:27 -78.871092 0.041770 BFGS: 125 12:35:27 -78.871644 0.039544 BFGS: 126 12:35:27 -78.872032 0.036922 BFGS: 127 12:35:28 -78.872308 0.035525 BFGS: 128 12:35:28 -78.872554 0.031335 BFGS: 129 12:35:28 -78.872780 0.028611 BFGS: 130 12:35:28 -78.872954 0.027814 BFGS: 131 12:35:28 -78.873090 0.030985 BFGS: 132 12:35:28 -78.873215 0.028273 BFGS: 133 12:35:28 -78.873330 0.016395 BFGS: 134 12:35:29 -78.873415 0.016867 BFGS: 135 12:35:29 -78.873480 0.018682 BFGS: 136 12:35:29 -78.873549 0.018892 BFGS: 137 12:35:29 -78.873634 0.019362 BFGS: 138 12:35:29 -78.873710 0.014416 BFGS: 139 12:35:29 -78.873756 0.012402 BFGS: 140 12:35:29 -78.873785 0.010030 BFGS: 141 12:35:29 -78.873815 0.010457 BFGS: 142 12:35:30 -78.873847 0.011649 BFGS: 143 12:35:30 -78.873870 0.008340 BFGS: 144 12:35:30 -78.873884 0.008522 BFGS: 145 12:35:30 -78.873896 0.007548 BFGS: 146 12:35:30 -78.873913 0.009324 BFGS: 147 12:35:30 -78.873930 0.010051 BFGS: 148 12:35:30 -78.873941 0.006435 BFGS: 149 12:35:30 -78.873947 0.006052 BFGS: 150 12:35:31 -78.873953 0.005491 BFGS: 151 12:35:31 -78.873961 0.005798 BFGS: 152 12:35:31 -78.873968 0.004727 BFGS: 153 12:35:31 -78.873973 0.004095 BFGS: 154 12:35:31 -78.873976 0.004252 BFGS: 155 12:35:31 -78.873979 0.003831 BFGS: 156 12:35:31 -78.873983 0.003620 BFGS: 157 12:35:31 -78.873986 0.002775 BFGS: 158 12:35:32 -78.873987 0.002583 BFGS: 159 12:35:32 -78.873988 0.001911 BFGS: 160 12:35:32 -78.873990 0.002407 BFGS: 161 12:35:32 -78.873991 0.001887 BFGS: 162 12:35:32 -78.873992 0.001930 BFGS: 163 12:35:32 -78.873993 0.001926 BFGS: 164 12:35:32 -78.873993 0.001910 BFGS: 165 12:35:33 -78.873994 0.001898 BFGS: 166 12:35:33 -78.873995 0.001217 BFGS: 167 12:35:33 -78.873996 0.001219 BFGS: 168 12:35:33 -78.873996 0.001438 BFGS: 169 12:35:33 -78.873997 0.001647 BFGS: 170 12:35:33 -78.873997 0.001273 BFGS: 171 12:35:33 -78.873997 0.000853 BFGS: 172 12:35:34 -78.873998 0.000696 BFGS: 173 12:35:34 -78.873998 0.000781 BFGS: 174 12:35:34 -78.873998 0.000760 BFGS: 175 12:35:34 -78.873998 0.000504 BFGS: 176 12:35:34 -78.873998 0.000447 BFGS: 177 12:35:34 -78.873998 0.000388 BFGS: 178 12:35:34 -78.873998 0.000479 BFGS: 179 12:35:34 -78.873998 0.000357 BFGS: 180 12:35:35 -78.873998 0.000247 BFGS: 181 12:35:35 -78.873998 0.000225 BFGS: 182 12:35:35 -78.873998 0.000224 BFGS: 183 12:35:35 -78.873998 0.000242 BFGS: 184 12:35:35 -78.873998 0.000160 BFGS: 185 12:35:35 -78.873998 0.000156 BFGS: 186 12:35:35 -78.873998 0.000132 BFGS: 187 12:35:36 -78.873998 0.000114 BFGS: 188 12:35:36 -78.873998 0.000098 BFGS: 189 12:35:36 -78.873998 0.000075 BFGS: 190 12:35:36 -78.873998 0.000070 BFGS: 191 12:35:36 -78.873998 0.000066 BFGS: 192 12:35:36 -78.873998 0.000080 BFGS: 193 12:35:36 -78.873998 0.000068 BFGS: 194 12:35:37 -78.873998 0.000045 BFGS: 195 12:35:37 -78.873998 0.000046 BFGS: 196 12:35:37 -78.873998 0.000039 BFGS: 197 12:35:37 -78.873998 0.000034 BFGS: 198 12:35:37 -78.873998 0.000037 BFGS: 199 12:35:37 -78.873998 0.000032 BFGS: 200 12:35:37 -78.873998 0.000025 BFGS: 201 12:35:38 -78.873998 0.000024 BFGS: 202 12:35:38 -78.873998 0.000023 BFGS: 203 12:35:38 -78.873998 0.000025 BFGS: 204 12:35:38 -78.873998 0.000025 BFGS: 205 12:35:38 -78.873998 0.000023 BFGS: 206 12:35:38 -78.873998 0.000024 BFGS: 207 12:35:38 -78.873998 0.000017 BFGS: 208 12:35:39 -78.873998 0.000017 BFGS: 209 12:35:39 -78.873998 0.000016 BFGS: 210 12:35:39 -78.873998 0.000013 BFGS: 211 12:35:39 -78.873998 0.000011 BFGS: 212 12:35:39 -78.873998 0.000008 BFGS: 213 12:35:39 -78.873998 0.000007 BFGS: 214 12:35:39 -78.873998 0.000006 BFGS: 215 12:35:39 -78.873998 0.000006 BFGS: 216 12:35:40 -78.873998 0.000007 BFGS: 217 12:35:40 -78.873998 0.000006 BFGS: 218 12:35:40 -78.873998 0.000004 BFGS: 219 12:35:40 -78.873998 0.000003 BFGS: 220 12:35:40 -78.873998 0.000002 BFGS: 221 12:35:40 -78.873998 0.000002 BFGS: 222 12:35:40 -78.873998 0.000002 BFGS: 223 12:35:40 -78.873998 0.000002 BFGS: 224 12:35:41 -78.873998 0.000002 BFGS: 225 12:35:41 -78.873998 0.000002 BFGS: 226 12:35:41 -78.873998 0.000002 BFGS: 227 12:35:41 -78.873998 0.000002 BFGS: 228 12:35:41 -78.873998 0.000002 BFGS: 229 12:35:41 -78.873998 0.000002 BFGS: 230 12:35:41 -78.873998 0.000001 BFGS: 231 12:35:42 -78.873998 0.000001 BFGS: 232 12:35:42 -78.873998 0.000001 BFGS: 233 12:35:42 -78.873998 0.000001 BFGS: 234 12:35:42 -78.873998 0.000001 BFGS: 235 12:35:42 -78.873998 0.000001 BFGS: 236 12:35:42 -78.873998 0.000001 BFGS: 237 12:35:42 -78.873998 0.000001 BFGS: 238 12:35:43 -78.873998 0.000001 BFGS: 239 12:35:43 -78.873998 0.000001 BFGS: 240 12:35:43 -78.873998 0.000001 BFGS: 241 12:35:43 -78.873998 0.000001 BFGS: 242 12:35:43 -78.873998 0.000001 BFGS: 243 12:35:43 -78.873998 0.000001 BFGS: 244 12:35:44 -78.873998 0.000001 BFGS: 245 12:35:44 -78.873998 0.000001 BFGS: 246 12:35:44 -78.873998 0.000001 BFGS: 247 12:35:44 -78.873998 0.000001 BFGS: 248 12:35:44 -78.873998 0.000001 BFGS: 249 12:35:44 -78.873998 0.000000 BFGS: 250 12:35:44 -78.873998 0.000000 BFGS: 251 12:35:44 -78.873998 0.000000 BFGS: 252 12:35:45 -78.873998 0.000000 BFGS: 253 12:35:45 -78.873998 0.000000 BFGS: 254 12:35:45 -78.873998 0.000000 BFGS: 255 12:35:45 -78.873998 0.000000 BFGS: 256 12:35:45 -78.873998 0.000000 BFGS: 257 12:35:45 -78.873998 0.000000 BFGS: 258 12:35:45 -78.873998 0.000000 BFGS: 259 12:35:46 -78.873998 0.000000 BFGS: 260 12:35:46 -78.873998 0.000000 BFGS: 261 12:35:46 -78.873998 0.000000 BFGS: 262 12:35:46 -78.873998 0.000000 BFGS: 263 12:35:46 -78.873998 0.000000 BFGS: 264 12:35:46 -78.873998 0.000000 BFGS: 265 12:35:46 -78.873998 0.000000 BFGS: 266 12:35:47 -78.873998 0.000000 BFGS: 267 12:35:47 -78.873998 0.000000 BFGS: 268 12:35:47 -78.873998 0.000000 BFGS: 269 12:35:47 -78.873998 0.000000 BFGS: 270 12:35:47 -78.873998 0.000000 BFGS: 271 12:35:47 -78.873998 0.000000 BFGS: 272 12:35:47 -78.873998 0.000000 BFGS: 273 12:35:48 -78.873998 0.000000 BFGS: 274 12:35:48 -78.873998 0.000000 BFGS: 275 12:35:48 -78.873998 0.000000 BFGS: 276 12:35:48 -78.873998 0.000000 BFGS: 277 12:35:48 -78.873998 0.000000 BFGS: 278 12:35:48 -78.873998 0.000000 BFGS: 279 12:35:48 -78.873998 0.000000 BFGS: 280 12:35:48 -78.873998 0.000000 BFGS: 281 12:35:49 -78.873998 0.000000 BFGS: 282 12:35:49 -78.873998 0.000000 BFGS: 283 12:35:49 -78.873998 0.000000 BFGS: 284 12:35:49 -78.873998 0.000000 BFGS: 285 12:35:49 -78.873998 0.000000 BFGS: 286 12:35:49 -78.873998 0.000000 BFGS: 287 12:35:49 -78.873998 0.000000 BFGS: 288 12:35:50 -78.873998 0.000000 BFGS: 289 12:35:50 -78.873998 0.000000 BFGS: 290 12:35:50 -78.873998 0.000000 BFGS: 291 12:35:50 -78.873998 0.000000 BFGS: 292 12:35:50 -78.873998 0.000000 BFGS: 293 12:35:50 -78.873998 0.000000 BFGS: 294 12:35:50 -78.873998 0.000000 BFGS: 295 12:35:50 -78.873998 0.000000 BFGS: 296 12:35:51 -78.873998 0.000000 BFGS: 297 12:35:51 -78.873998 0.000000 BFGS: 298 12:35:51 -78.873998 0.000000 BFGS: 299 12:35:51 -78.873998 0.000000 BFGS: 300 12:35:51 -78.873998 0.000000 BFGS: 301 12:35:51 -78.873998 0.000000 BFGS: 302 12:35:51 -78.873998 0.000000 BFGS: 303 12:35:51 -78.873998 0.000000 BFGS: 304 12:35:52 -78.873998 0.000000 BFGS: 305 12:35:52 -78.873998 0.000000 BFGS: 306 12:35:52 -78.873998 0.000000 BFGS: 307 12:35:52 -78.873998 0.000000 BFGS: 308 12:35:52 -78.873998 0.000000 BFGS: 309 12:35:52 -78.873998 0.000000 BFGS: 310 12:35:52 -78.873998 0.000000 BFGS: 311 12:35:53 -78.873998 0.000000 BFGS: 312 12:35:53 -78.873998 0.000000 BFGS: 313 12:35:53 -78.873998 0.000000 BFGS: 314 12:35:53 -78.873998 0.000000 BFGS: 315 12:35:53 -78.873998 0.000000 BFGS: 316 12:35:53 -78.873998 0.000000 BFGS: 317 12:35:53 -78.873998 0.000000 BFGS: 318 12:35:53 -78.873998 0.000000 BFGS: 319 12:35:54 -78.873998 0.000000 BFGS: 320 12:35:54 -78.873998 0.000000 BFGS: 321 12:35:54 -78.873998 0.000000 BFGS: 322 12:35:54 -78.873998 0.000000 BFGS: 323 12:35:54 -78.873998 0.000000 BFGS: 324 12:35:54 -78.873998 0.000000 BFGS: 325 12:35:54 -78.873998 0.000000 BFGS: 326 12:35:54 -78.873998 0.000000 BFGS: 327 12:35:55 -78.873998 0.000000 BFGS: 328 12:35:55 -78.873998 0.000000 BFGS: 329 12:35:55 -78.873998 0.000000 BFGS: 330 12:35:55 -78.873998 0.000000 BFGS: 331 12:35:55 -78.873998 0.000000 BFGS: 332 12:35:55 -78.873998 0.000000 BFGS: 333 12:35:55 -78.873998 0.000000 BFGS: 334 12:35:56 -78.873998 0.000000 BFGS: 335 12:35:56 -78.873998 0.000000 BFGS: 336 12:35:56 -78.873998 0.000000 BFGS: 337 12:35:56 -78.873998 0.000000 BFGS: 338 12:35:56 -78.873998 0.000000 BFGS: 339 12:35:56 -78.873998 0.000000 BFGS: 340 12:35:56 -78.873998 0.000000 BFGS: 341 12:35:57 -78.873998 0.000000 BFGS: 342 12:35:57 -78.873998 0.000000 BFGS: 343 12:35:57 -78.873998 0.000000 BFGS: 344 12:35:57 -78.873998 0.000000 BFGS: 345 12:35:57 -78.873998 0.000000 BFGS: 346 12:35:57 -78.873998 0.000000 BFGS: 347 12:35:57 -78.873998 0.000000 BFGS: 348 12:35:57 -78.873998 0.000000 BFGS: 349 12:35:58 -78.873998 0.000000 BFGS: 350 12:35:58 -78.873998 0.000000 BFGS: 351 12:35:58 -78.873998 0.000000 BFGS: 352 12:35:58 -78.873998 0.000000 BFGS: 353 12:35:58 -78.873998 0.000000 BFGS: 354 12:35:58 -78.873998 0.000000 BFGS: 355 12:35:58 -78.873998 0.000000 BFGS: 356 12:35:58 -78.873998 0.000000 BFGS: 357 12:35:59 -78.873998 0.000000 BFGS: 358 12:35:59 -78.873998 0.000000 BFGS: 359 12:35:59 -78.873998 0.000000 BFGS: 360 12:35:59 -78.873998 0.000000 BFGS: 361 12:35:59 -78.873998 0.000000 BFGS: 362 12:35:59 -78.873998 0.000000 BFGS: 363 12:35:59 -78.873998 0.000000 BFGS: 364 12:36:00 -78.873998 0.000000 BFGS: 365 12:36:00 -78.873998 0.000000 BFGS: 366 12:36:00 -78.873998 0.000000 BFGS: 367 12:36:00 -78.873998 0.000000 BFGS: 368 12:36:00 -78.873998 0.000000 BFGS: 369 12:36:00 -78.873998 0.000000 BFGS: 370 12:36:00 -78.873998 0.000000 BFGS: 371 12:36:00 -78.873998 0.000000 BFGS: 372 12:36:01 -78.873998 0.000000 BFGS: 373 12:36:01 -78.873998 0.000000 BFGS: 374 12:36:01 -78.873998 0.000000 BFGS: 375 12:36:01 -78.873998 0.000000 BFGS: 376 12:36:01 -78.873998 0.000000 BFGS: 377 12:36:01 -78.873998 0.000000 BFGS: 378 12:36:01 -78.873998 0.000000 BFGS: 379 12:36:01 -78.873998 0.000000 BFGS: 380 12:36:01 -78.873998 0.000000 BFGS: 381 12:36:02 -78.873998 0.000000 BFGS: 382 12:36:02 -78.873998 0.000000 BFGS: 383 12:36:02 -78.873998 0.000000 BFGS: 384 12:36:02 -78.873998 0.000000 BFGS: 385 12:36:02 -78.873998 0.000000 BFGS: 386 12:36:02 -78.873998 0.000000 BFGS: 387 12:36:02 -78.873998 0.000000 BFGS: 388 12:36:02 -78.873998 0.000000 BFGS: 389 12:36:03 -78.873998 0.000000 BFGS: 390 12:36:03 -78.873998 0.000000 BFGS: 391 12:36:03 -78.873998 0.000000 BFGS: 392 12:36:03 -78.873998 0.000000 BFGS: 393 12:36:03 -78.873998 0.000000 BFGS: 394 12:36:03 -78.873998 0.000000 BFGS: 395 12:36:03 -78.873998 0.000000 BFGS: 396 12:36:03 -78.873998 0.000000 BFGS: 397 12:36:03 -78.873998 0.000000 BFGS: 398 12:36:04 -78.873998 0.000000 BFGS: 399 12:36:04 -78.873998 0.000000 BFGS: 400 12:36:04 -78.873998 0.000000 BFGS: 401 12:36:04 -78.873998 0.000000 BFGS: 402 12:36:04 -78.873998 0.000000 BFGS: 403 12:36:04 -78.873998 0.000000 BFGS: 404 12:36:04 -78.873998 0.000000 BFGS: 405 12:36:05 -78.873998 0.000000 BFGS: 406 12:36:05 -78.873998 0.000000 BFGS: 407 12:36:05 -78.873998 0.000000 BFGS: 408 12:36:05 -78.873998 0.000000 BFGS: 409 12:36:05 -78.873998 0.000000 BFGS: 410 12:36:05 -78.873998 0.000000 BFGS: 411 12:36:05 -78.873998 0.000000 Minimization converged after 411 steps. Maximum force component: 9.695229757911175e-09 eV/Angstrom Maximum stress component: 2.1313195311569765e-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 = [[0.47200942 0.48771124 0.9492556 ] [0.71044023 0.54854251 0.45932526] [0.25187845 0.92053072 0.56742401] [0.39781254 0.38188872 0.4320897 ] [0.87585903 0.03422778 0.34464255] [0.10219473 0.47791529 0.21145939] [0.62962324 0.01744946 0.83161196] [0.81299558 0.5933829 0.96007439] [0.24401527 0.94262363 0.07306976] [0.76776405 0.30296679 0.15909753] [0.35361694 0.22013548 0.88114902] [0.15717776 0.65656276 0.76688301] [0.62288443 0.83047377 0.29224032] [0.49247157 0.11199669 0.35657934] [0.01419197 0.37081458 0.67826531] [0.5152902 0.74568412 0.78159097] [0.00129351 0.75688029 0.3003684 ] [0.98981608 0.11769681 0.84711316] [0.34828485 0.67006099 0.31368877] [0.90226437 0.84638114 0.81615838] [0.69388341 0.27087096 0.65778213] [0.14423239 0.19520339 0.32113108]] cellpar = Cell([[7.1602348589313625, 0.0991879277220845, 0.14319221287207637], [0.152612569873937, 9.665905189716716, 0.49632851005285195], [-0.03198274743522812, -0.7103446432395933, 5.003921140828159]]) forces = [[-9.33969221e-11 8.89284760e-10 -9.56777252e-10] [ 1.67599349e-10 1.03751002e-09 2.21967038e-09] [ 8.79069907e-12 6.56796728e-10 -3.39135349e-09] [ 1.22513183e-09 -7.21006001e-10 1.28837946e-09] [ 8.14916568e-10 4.21183671e-10 -7.91312890e-10] [ 1.22870233e-09 -2.37737130e-09 -1.79017455e-09] [-2.95651782e-09 3.03960275e-10 -2.05620537e-10] [ 1.34176058e-09 -1.47609095e-09 1.22974526e-10] [-1.21647843e-09 7.07127780e-10 -6.52321391e-10] [-6.23077069e-10 9.74840531e-10 3.08186083e-09] [ 4.98575129e-10 6.69163014e-10 -2.89555574e-09] [-2.32470112e-09 9.34305552e-10 1.75121304e-09] [ 8.99135007e-10 2.70329264e-10 -4.50150967e-10] [ 1.53129538e-09 -1.45676992e-10 -2.48691057e-09] [-6.66270365e-10 -1.31275964e-09 -7.34131681e-10] [-1.80742024e-09 4.23417801e-10 1.29315940e-09] [ 1.59662367e-09 -1.51962623e-09 6.28914587e-10] [-1.88725772e-09 -7.27538108e-10 3.45291312e-10] [ 1.43440910e-09 -3.46223154e-09 7.62584243e-09] [ 8.76736011e-10 2.35773911e-09 2.39388259e-09] [-1.64765543e-09 -2.59488459e-09 3.29835046e-09] [ 1.59910047e-09 4.69152827e-09 -9.69522976e-09]] stress = [ 1.79458469e-11 2.13131953e-10 5.07140071e-11 -1.09794698e-10 -5.28838944e-11 8.30171146e-11] energy per atom = -3.585181738638295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0