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_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_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 14:38:59 -81.026375 0.402760 BFGS: 1 14:38:59 -81.042313 0.360220 BFGS: 2 14:38:59 -81.136153 0.208615 BFGS: 3 14:38:59 -81.158221 0.277868 BFGS: 4 14:38:59 -81.168294 0.287395 BFGS: 5 14:38:59 -81.206701 0.325674 BFGS: 6 14:38:59 -81.236509 0.314122 BFGS: 7 14:38:59 -81.258586 0.233023 BFGS: 8 14:38:59 -81.270396 0.241423 BFGS: 9 14:38:59 -81.284747 0.305755 BFGS: 10 14:38:59 -81.309316 0.329593 BFGS: 11 14:38:59 -81.340106 0.267204 BFGS: 12 14:38:59 -81.365405 0.280267 BFGS: 13 14:39:00 -81.381565 0.278005 BFGS: 14 14:39:00 -81.395265 0.271208 BFGS: 15 14:39:00 -81.417051 0.321885 BFGS: 16 14:39:00 -81.446380 0.341901 BFGS: 17 14:39:00 -81.475021 0.321740 BFGS: 18 14:39:00 -81.503262 0.282995 BFGS: 19 14:39:00 -81.530376 0.291669 BFGS: 20 14:39:00 -81.556160 0.315088 BFGS: 21 14:39:00 -81.581853 0.347460 BFGS: 22 14:39:00 -81.608780 0.359875 BFGS: 23 14:39:00 -81.638863 0.355413 BFGS: 24 14:39:00 -81.672869 0.354877 BFGS: 25 14:39:00 -81.711017 0.394903 BFGS: 26 14:39:00 -81.752996 0.439163 BFGS: 27 14:39:00 -81.797807 0.470781 BFGS: 28 14:39:00 -81.843930 0.487142 BFGS: 29 14:39:00 -81.889789 0.486791 BFGS: 30 14:39:00 -81.934093 0.469519 BFGS: 31 14:39:00 -81.976140 0.446379 BFGS: 32 14:39:00 -82.015891 0.457562 BFGS: 33 14:39:00 -82.054088 0.499208 BFGS: 34 14:39:00 -82.092201 0.530178 BFGS: 35 14:39:00 -82.132530 0.545976 BFGS: 36 14:39:00 -82.177795 0.541049 BFGS: 37 14:39:00 -82.231170 0.508066 BFGS: 38 14:39:00 -82.294763 0.453682 BFGS: 39 14:39:00 -82.359402 0.444009 BFGS: 40 14:39:00 -82.423349 0.392674 BFGS: 41 14:39:00 -82.482056 0.424038 BFGS: 42 14:39:00 -82.515188 0.484692 BFGS: 43 14:39:00 -82.548414 0.511402 BFGS: 44 14:39:00 -82.582347 0.415190 BFGS: 45 14:39:00 -82.634002 0.256476 BFGS: 46 14:39:01 -82.668863 0.250803 BFGS: 47 14:39:01 -82.692669 0.237081 BFGS: 48 14:39:01 -82.710658 0.228163 BFGS: 49 14:39:01 -82.724419 0.222235 BFGS: 50 14:39:01 -82.741543 0.194332 BFGS: 51 14:39:01 -82.762414 0.210716 BFGS: 52 14:39:01 -82.781873 0.202659 BFGS: 53 14:39:01 -82.798645 0.241715 BFGS: 54 14:39:01 -82.811177 0.264846 BFGS: 55 14:39:01 -82.827516 0.253179 BFGS: 56 14:39:01 -82.845475 0.229184 BFGS: 57 14:39:01 -82.863573 0.197757 BFGS: 58 14:39:01 -82.881229 0.198529 BFGS: 59 14:39:01 -82.897725 0.190784 BFGS: 60 14:39:01 -82.912446 0.177103 BFGS: 61 14:39:01 -82.925085 0.159955 BFGS: 62 14:39:01 -82.935743 0.159561 BFGS: 63 14:39:01 -82.944929 0.162581 BFGS: 64 14:39:01 -82.953467 0.168868 BFGS: 65 14:39:02 -82.962265 0.182998 BFGS: 66 14:39:02 -82.972045 0.186337 BFGS: 67 14:39:02 -82.983201 0.177287 BFGS: 68 14:39:02 -82.995779 0.168123 BFGS: 69 14:39:02 -83.009419 0.172563 BFGS: 70 14:39:02 -83.023240 0.175781 BFGS: 71 14:39:02 -83.035894 0.214866 BFGS: 72 14:39:03 -83.044048 0.208688 BFGS: 73 14:39:03 -83.059636 0.187526 BFGS: 74 14:39:03 -83.075998 0.184399 BFGS: 75 14:39:03 -83.091571 0.174138 BFGS: 76 14:39:04 -83.102520 0.174272 BFGS: 77 14:39:04 -83.110900 0.172427 BFGS: 78 14:39:04 -83.117510 0.171181 BFGS: 79 14:39:04 -83.122908 0.180109 BFGS: 80 14:39:04 -83.127627 0.174210 BFGS: 81 14:39:04 -83.132162 0.150980 BFGS: 82 14:39:04 -83.136856 0.115160 BFGS: 83 14:39:04 -83.141751 0.096191 BFGS: 84 14:39:04 -83.145384 0.113243 BFGS: 85 14:39:05 -83.147670 0.128214 BFGS: 86 14:39:05 -83.150050 0.118594 BFGS: 87 14:39:05 -83.152877 0.087384 BFGS: 88 14:39:05 -83.156742 0.091032 BFGS: 89 14:39:05 -83.159624 0.087904 BFGS: 90 14:39:05 -83.161806 0.097392 BFGS: 91 14:39:05 -83.163629 0.106828 BFGS: 92 14:39:05 -83.165205 0.097109 BFGS: 93 14:39:05 -83.168094 0.085481 BFGS: 94 14:39:05 -83.170552 0.085924 BFGS: 95 14:39:05 -83.172110 0.082578 BFGS: 96 14:39:05 -83.173019 0.070530 BFGS: 97 14:39:05 -83.174074 0.058023 BFGS: 98 14:39:05 -83.175486 0.056034 BFGS: 99 14:39:05 -83.176849 0.061719 BFGS: 100 14:39:05 -83.177709 0.055027 BFGS: 101 14:39:05 -83.178321 0.058195 BFGS: 102 14:39:05 -83.179152 0.051455 BFGS: 103 14:39:05 -83.180450 0.047703 BFGS: 104 14:39:06 -83.181909 0.048418 BFGS: 105 14:39:06 -83.182945 0.052073 BFGS: 106 14:39:06 -83.183607 0.054015 BFGS: 107 14:39:06 -83.184360 0.053119 BFGS: 108 14:39:06 -83.185688 0.057000 BFGS: 109 14:39:06 -83.187657 0.069837 BFGS: 110 14:39:06 -83.189646 0.091049 BFGS: 111 14:39:06 -83.191190 0.096336 BFGS: 112 14:39:06 -83.192811 0.098560 BFGS: 113 14:39:06 -83.195351 0.113740 BFGS: 114 14:39:06 -83.199674 0.123730 BFGS: 115 14:39:06 -83.204944 0.141165 BFGS: 116 14:39:06 -83.209671 0.159714 BFGS: 117 14:39:06 -83.213431 0.134329 BFGS: 118 14:39:06 -83.217136 0.105518 BFGS: 119 14:39:07 -83.222812 0.116263 BFGS: 120 14:39:07 -83.229605 0.116829 BFGS: 121 14:39:07 -83.234811 0.157752 BFGS: 122 14:39:07 -83.237851 0.134959 BFGS: 123 14:39:07 -83.239959 0.108186 BFGS: 124 14:39:07 -83.243103 0.092032 BFGS: 125 14:39:07 -83.247539 0.097054 BFGS: 126 14:39:07 -83.251666 0.088994 BFGS: 127 14:39:07 -83.252979 0.095677 BFGS: 128 14:39:07 -83.255349 0.080914 BFGS: 129 14:39:07 -83.258304 0.075328 BFGS: 130 14:39:07 -83.261514 0.069346 BFGS: 131 14:39:07 -83.263584 0.095144 BFGS: 132 14:39:07 -83.265027 0.093148 BFGS: 133 14:39:07 -83.266587 0.070862 BFGS: 134 14:39:07 -83.268470 0.055169 BFGS: 135 14:39:07 -83.270072 0.068135 BFGS: 136 14:39:08 -83.271086 0.083968 BFGS: 137 14:39:08 -83.271891 0.080816 BFGS: 138 14:39:08 -83.272944 0.059998 BFGS: 139 14:39:08 -83.274224 0.044938 BFGS: 140 14:39:08 -83.275216 0.043067 BFGS: 141 14:39:08 -83.275718 0.041444 BFGS: 142 14:39:08 -83.276047 0.034946 BFGS: 143 14:39:08 -83.276496 0.032952 BFGS: 144 14:39:08 -83.277101 0.030751 BFGS: 145 14:39:08 -83.277601 0.032381 BFGS: 146 14:39:08 -83.277832 0.029906 BFGS: 147 14:39:08 -83.277946 0.025838 BFGS: 148 14:39:08 -83.278087 0.020622 BFGS: 149 14:39:08 -83.278306 0.017855 BFGS: 150 14:39:09 -83.278527 0.016698 BFGS: 151 14:39:09 -83.278654 0.015333 BFGS: 152 14:39:09 -83.278714 0.015739 BFGS: 153 14:39:09 -83.278772 0.014848 BFGS: 154 14:39:09 -83.278869 0.012564 BFGS: 155 14:39:09 -83.278981 0.014621 BFGS: 156 14:39:09 -83.279056 0.012231 BFGS: 157 14:39:09 -83.279086 0.010725 BFGS: 158 14:39:09 -83.279106 0.010287 BFGS: 159 14:39:09 -83.279136 0.009672 BFGS: 160 14:39:09 -83.279174 0.006703 BFGS: 161 14:39:09 -83.279200 0.005702 BFGS: 162 14:39:09 -83.279211 0.004853 BFGS: 163 14:39:09 -83.279217 0.004640 BFGS: 164 14:39:09 -83.279226 0.004719 BFGS: 165 14:39:09 -83.279238 0.004194 BFGS: 166 14:39:10 -83.279248 0.004149 BFGS: 167 14:39:10 -83.279252 0.003343 BFGS: 168 14:39:10 -83.279255 0.003411 BFGS: 169 14:39:10 -83.279259 0.003394 BFGS: 170 14:39:10 -83.279265 0.002729 BFGS: 171 14:39:10 -83.279269 0.002407 BFGS: 172 14:39:10 -83.279271 0.002007 BFGS: 173 14:39:10 -83.279272 0.002163 BFGS: 174 14:39:10 -83.279273 0.002104 BFGS: 175 14:39:10 -83.279275 0.002152 BFGS: 176 14:39:10 -83.279278 0.001671 BFGS: 177 14:39:10 -83.279279 0.001586 BFGS: 178 14:39:10 -83.279280 0.001613 BFGS: 179 14:39:10 -83.279280 0.001718 BFGS: 180 14:39:10 -83.279281 0.001621 BFGS: 181 14:39:10 -83.279282 0.001400 BFGS: 182 14:39:10 -83.279283 0.001369 BFGS: 183 14:39:11 -83.279284 0.001362 BFGS: 184 14:39:11 -83.279284 0.001234 BFGS: 185 14:39:11 -83.279284 0.000953 BFGS: 186 14:39:11 -83.279285 0.000727 BFGS: 187 14:39:11 -83.279285 0.000717 BFGS: 188 14:39:11 -83.279285 0.000707 BFGS: 189 14:39:11 -83.279285 0.000613 BFGS: 190 14:39:11 -83.279285 0.000503 BFGS: 191 14:39:11 -83.279286 0.000451 BFGS: 192 14:39:11 -83.279286 0.000361 BFGS: 193 14:39:11 -83.279286 0.000327 BFGS: 194 14:39:11 -83.279286 0.000355 BFGS: 195 14:39:11 -83.279286 0.000331 BFGS: 196 14:39:11 -83.279286 0.000251 BFGS: 197 14:39:11 -83.279286 0.000216 BFGS: 198 14:39:11 -83.279286 0.000207 BFGS: 199 14:39:11 -83.279286 0.000185 BFGS: 200 14:39:11 -83.279286 0.000169 BFGS: 201 14:39:11 -83.279286 0.000186 BFGS: 202 14:39:12 -83.279286 0.000202 BFGS: 203 14:39:12 -83.279286 0.000167 BFGS: 204 14:39:12 -83.279286 0.000159 BFGS: 205 14:39:12 -83.279286 0.000158 BFGS: 206 14:39:12 -83.279286 0.000144 BFGS: 207 14:39:12 -83.279286 0.000143 BFGS: 208 14:39:12 -83.279286 0.000130 BFGS: 209 14:39:12 -83.279286 0.000128 BFGS: 210 14:39:12 -83.279286 0.000111 BFGS: 211 14:39:12 -83.279286 0.000109 BFGS: 212 14:39:12 -83.279286 0.000092 BFGS: 213 14:39:12 -83.279286 0.000089 BFGS: 214 14:39:12 -83.279286 0.000064 BFGS: 215 14:39:12 -83.279286 0.000061 BFGS: 216 14:39:12 -83.279286 0.000060 BFGS: 217 14:39:12 -83.279286 0.000057 BFGS: 218 14:39:12 -83.279286 0.000059 BFGS: 219 14:39:12 -83.279286 0.000062 BFGS: 220 14:39:12 -83.279286 0.000052 BFGS: 221 14:39:12 -83.279286 0.000048 BFGS: 222 14:39:12 -83.279286 0.000045 BFGS: 223 14:39:12 -83.279286 0.000039 BFGS: 224 14:39:12 -83.279286 0.000037 BFGS: 225 14:39:12 -83.279286 0.000029 BFGS: 226 14:39:13 -83.279286 0.000025 BFGS: 227 14:39:13 -83.279286 0.000027 BFGS: 228 14:39:13 -83.279286 0.000028 BFGS: 229 14:39:13 -83.279286 0.000026 BFGS: 230 14:39:13 -83.279286 0.000028 BFGS: 231 14:39:13 -83.279286 0.000029 BFGS: 232 14:39:13 -83.279286 0.000024 BFGS: 233 14:39:13 -83.279286 0.000016 BFGS: 234 14:39:13 -83.279286 0.000017 BFGS: 235 14:39:13 -83.279286 0.000016 BFGS: 236 14:39:13 -83.279286 0.000020 BFGS: 237 14:39:13 -83.279286 0.000018 BFGS: 238 14:39:13 -83.279286 0.000014 BFGS: 239 14:39:13 -83.279286 0.000009 BFGS: 240 14:39:13 -83.279286 0.000009 BFGS: 241 14:39:13 -83.279286 0.000009 BFGS: 242 14:39:13 -83.279286 0.000009 BFGS: 243 14:39:13 -83.279286 0.000008 BFGS: 244 14:39:13 -83.279286 0.000008 BFGS: 245 14:39:13 -83.279286 0.000009 BFGS: 246 14:39:13 -83.279286 0.000008 BFGS: 247 14:39:13 -83.279286 0.000007 BFGS: 248 14:39:14 -83.279286 0.000007 BFGS: 249 14:39:14 -83.279286 0.000007 BFGS: 250 14:39:14 -83.279286 0.000007 BFGS: 251 14:39:14 -83.279286 0.000006 BFGS: 252 14:39:14 -83.279286 0.000005 BFGS: 253 14:39:14 -83.279286 0.000005 BFGS: 254 14:39:14 -83.279286 0.000005 BFGS: 255 14:39:14 -83.279286 0.000004 BFGS: 256 14:39:14 -83.279286 0.000003 BFGS: 257 14:39:14 -83.279286 0.000003 BFGS: 258 14:39:14 -83.279286 0.000003 BFGS: 259 14:39:14 -83.279286 0.000002 BFGS: 260 14:39:14 -83.279286 0.000002 BFGS: 261 14:39:14 -83.279286 0.000003 BFGS: 262 14:39:14 -83.279286 0.000002 BFGS: 263 14:39:14 -83.279286 0.000002 BFGS: 264 14:39:14 -83.279286 0.000002 BFGS: 265 14:39:14 -83.279286 0.000002 BFGS: 266 14:39:14 -83.279286 0.000002 BFGS: 267 14:39:14 -83.279286 0.000002 BFGS: 268 14:39:14 -83.279286 0.000002 BFGS: 269 14:39:14 -83.279286 0.000001 BFGS: 270 14:39:14 -83.279286 0.000001 BFGS: 271 14:39:14 -83.279286 0.000001 BFGS: 272 14:39:14 -83.279286 0.000001 BFGS: 273 14:39:14 -83.279286 0.000001 BFGS: 274 14:39:14 -83.279286 0.000001 BFGS: 275 14:39:14 -83.279286 0.000001 BFGS: 276 14:39:14 -83.279286 0.000001 BFGS: 277 14:39:14 -83.279286 0.000001 BFGS: 278 14:39:14 -83.279286 0.000001 BFGS: 279 14:39:14 -83.279286 0.000001 BFGS: 280 14:39:14 -83.279286 0.000001 BFGS: 281 14:39:14 -83.279286 0.000001 BFGS: 282 14:39:14 -83.279286 0.000001 BFGS: 283 14:39:14 -83.279286 0.000001 BFGS: 284 14:39:15 -83.279286 0.000001 BFGS: 285 14:39:15 -83.279286 0.000001 BFGS: 286 14:39:15 -83.279286 0.000001 BFGS: 287 14:39:15 -83.279286 0.000001 BFGS: 288 14:39:15 -83.279286 0.000001 BFGS: 289 14:39:15 -83.279286 0.000001 BFGS: 290 14:39:15 -83.279286 0.000001 BFGS: 291 14:39:15 -83.279286 0.000001 BFGS: 292 14:39:15 -83.279286 0.000001 BFGS: 293 14:39:15 -83.279286 0.000001 BFGS: 294 14:39:15 -83.279286 0.000001 BFGS: 295 14:39:15 -83.279286 0.000001 BFGS: 296 14:39:15 -83.279286 0.000001 BFGS: 297 14:39:15 -83.279286 0.000001 BFGS: 298 14:39:15 -83.279286 0.000001 BFGS: 299 14:39:15 -83.279286 0.000001 BFGS: 300 14:39:15 -83.279286 0.000001 BFGS: 301 14:39:15 -83.279286 0.000001 BFGS: 302 14:39:15 -83.279286 0.000001 BFGS: 303 14:39:15 -83.279286 0.000001 BFGS: 304 14:39:15 -83.279286 0.000001 BFGS: 305 14:39:15 -83.279286 0.000001 BFGS: 306 14:39:15 -83.279286 0.000001 BFGS: 307 14:39:15 -83.279286 0.000000 BFGS: 308 14:39:15 -83.279286 0.000000 BFGS: 309 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14:39:37 -83.279286 0.000000 BFGS: 922 14:39:37 -83.279286 0.000000 BFGS: 923 14:39:37 -83.279286 0.000000 BFGS: 924 14:39:37 -83.279286 0.000000 BFGS: 925 14:39:37 -83.279286 0.000000 BFGS: 926 14:39:37 -83.279286 0.000000 BFGS: 927 14:39:37 -83.279286 0.000000 BFGS: 928 14:39:37 -83.279286 0.000000 BFGS: 929 14:39:37 -83.279286 0.000000 BFGS: 930 14:39:37 -83.279286 0.000000 BFGS: 931 14:39:37 -83.279286 0.000000 BFGS: 932 14:39:37 -83.279286 0.000000 BFGS: 933 14:39:37 -83.279286 0.000000 BFGS: 934 14:39:37 -83.279286 0.000000 BFGS: 935 14:39:37 -83.279286 0.000000 BFGS: 936 14:39:37 -83.279286 0.000000 BFGS: 937 14:39:37 -83.279286 0.000000 BFGS: 938 14:39:37 -83.279286 0.000000 BFGS: 939 14:39:37 -83.279286 0.000000 BFGS: 940 14:39:37 -83.279286 0.000000 BFGS: 941 14:39:38 -83.279286 0.000000 BFGS: 942 14:39:38 -83.279286 0.000000 BFGS: 943 14:39:38 -83.279286 0.000000 BFGS: 944 14:39:38 -83.279286 0.000000 BFGS: 945 14:39:38 -83.279286 0.000000 BFGS: 946 14:39:38 -83.279286 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14:39:40 -83.279286 0.000000 BFGS: 973 14:39:40 -83.279286 0.000000 BFGS: 974 14:39:40 -83.279286 0.000000 BFGS: 975 14:39:40 -83.279286 0.000000 BFGS: 976 14:39:40 -83.279286 0.000000 BFGS: 977 14:39:40 -83.279286 0.000000 BFGS: 978 14:39:40 -83.279286 0.000000 BFGS: 979 14:39:40 -83.279286 0.000000 BFGS: 980 14:39:40 -83.279286 0.000000 BFGS: 981 14:39:40 -83.279286 0.000000 BFGS: 982 14:39:40 -83.279286 0.000000 BFGS: 983 14:39:40 -83.279286 0.000000 BFGS: 984 14:39:40 -83.279286 0.000000 BFGS: 985 14:39:40 -83.279286 0.000000 BFGS: 986 14:39:40 -83.279286 0.000000 BFGS: 987 14:39:40 -83.279286 0.000000 BFGS: 988 14:39:40 -83.279286 0.000000 BFGS: 989 14:39:40 -83.279286 0.000000 BFGS: 990 14:39:40 -83.279286 0.000000 BFGS: 991 14:39:40 -83.279286 0.000000 BFGS: 992 14:39:40 -83.279286 0.000000 BFGS: 993 14:39:40 -83.279286 0.000000 BFGS: 994 14:39:40 -83.279286 0.000000 BFGS: 995 14:39:40 -83.279286 0.000000 BFGS: 996 14:39:40 -83.279286 0.000000 BFGS: 997 14:39:41 -83.279286 0.000000 BFGS: 998 14:39:41 -83.279286 0.000000 BFGS: 999 14:39:41 -83.279286 0.000000 BFGS: 1000 14:39:41 -83.279286 0.000000 BFGS: 1001 14:39:41 -83.279286 0.000000 BFGS: 1002 14:39:41 -83.279286 0.000000 BFGS: 1003 14:39:41 -83.279286 0.000000 BFGS: 1004 14:39:41 -83.279286 0.000000 BFGS: 1005 14:39:41 -83.279286 0.000000 BFGS: 1006 14:39:41 -83.279286 0.000000 BFGS: 1007 14:39:41 -83.279286 0.000000 BFGS: 1008 14:39:41 -83.279286 0.000000 BFGS: 1009 14:39:41 -83.279286 0.000000 BFGS: 1010 14:39:41 -83.279286 0.000000 BFGS: 1011 14:39:41 -83.279286 0.000000 BFGS: 1012 14:39:41 -83.279286 0.000000 BFGS: 1013 14:39:41 -83.279286 0.000000 BFGS: 1014 14:39:41 -83.279286 0.000000 BFGS: 1015 14:39:41 -83.279286 0.000000 BFGS: 1016 14:39:41 -83.279286 0.000000 BFGS: 1017 14:39:41 -83.279286 0.000000 Minimization converged after 1017 steps. Maximum force component: 7.734832698955028e-09 eV/Angstrom Maximum stress component: 5.65081372544181e-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 = [[0.41711237 0.42319023 0.00175082] [0.75571866 0.57329724 0.50243533] [0.25571866 0.92670276 0.49765557] [0.41711237 0.42319023 0.49834009] [0.91711237 0.07680977 0.50175082] [0.09804251 0.49693003 0.25004545] [0.59804251 0.00306997 0.75004546] [0.75571866 0.57329724 0.99765557] [0.25571866 0.92670276 0.00243533] [0.80549039 0.32176002 0.25004546] [0.30549039 0.17823998 0.75004546] [0.1557226 0.64018015 0.75004545] [0.6557226 0.85981985 0.25004546] [0.52787822 0.1427771 0.25004546] [0.02787822 0.3572229 0.75004546] [0.50388257 0.72820601 0.75004545] [0.00388257 0.77179399 0.25004546] [0.91711237 0.07680977 0.99834009] [0.38450982 0.67620662 0.25004545] [0.88450982 0.82379338 0.75004545] [0.67881183 0.28157341 0.75004546] [0.17881183 0.21842659 0.25004546]] cellpar = Cell([[7.202369734121007, -0.03140844995232318, 0.08149135004200721], [0.031876969229669525, 9.447668488225036, 0.8239730305498196], [-0.06057721046455053, -0.4515572216491295, 5.179895238669352]]) forces = [[-1.09448664e-09 1.70873679e-09 -1.04402910e-09] [-1.19855508e-09 -1.56452890e-10 2.81418946e-09] [-2.47959517e-09 -4.04228426e-09 6.48305632e-09] [ 4.82123755e-09 -2.29970099e-10 -2.81690264e-09] [-3.13204872e-10 5.44743279e-10 -4.99379915e-09] [ 6.18770885e-10 9.46544688e-10 2.77801513e-09] [-2.81480563e-10 2.76568646e-10 -5.06138091e-10] [ 2.06427887e-09 -8.68920667e-10 4.12455791e-09] [-7.03912903e-10 1.62539094e-09 6.51173475e-09] [ 2.86326461e-09 -1.43406009e-09 -2.43065926e-09] [-2.60449880e-09 2.40641592e-09 -7.73483270e-09] [-4.17101895e-10 -1.56514419e-09 1.11467327e-09] [-1.75460085e-09 1.30206671e-10 -2.08344116e-09] [-3.60426712e-12 -2.17119935e-09 -3.53904676e-10] [ 1.86890125e-09 5.69949067e-11 -1.81166848e-09] [ 1.09868219e-09 -3.43008649e-09 5.94870421e-09] [-1.86426765e-09 1.25254629e-09 2.66807545e-09] [ 1.13059840e-09 3.33220031e-09 -7.14320948e-09] [-1.26952203e-09 7.03785237e-10 2.16904517e-09] [-3.21443819e-10 6.92724825e-10 1.44176898e-09] [-1.25191952e-09 -1.14153767e-10 -1.34518492e-09] [ 1.09245962e-09 3.35413699e-10 -3.79005082e-09]] stress = [ 1.79672232e-10 -1.71791011e-10 -3.44900133e-10 4.23127607e-11 -2.38266543e-10 -5.65081373e-10] energy per atom = -3.7854220987067846 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A9B2_aP22_1_18a_4a, while relaxed is A9B2_oP22_31_5a2b_2a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.