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_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_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 17:10:45 -66.480846 0.7026 BFGS: 1 17:10:45 -66.534873 0.6979 BFGS: 2 17:10:45 -66.752437 0.7045 BFGS: 3 17:10:45 -66.896037 0.6582 BFGS: 4 17:10:45 -67.013908 0.6159 BFGS: 5 17:10:45 -67.105464 0.5699 BFGS: 6 17:10:45 -67.173817 0.5355 BFGS: 7 17:10:45 -67.230637 0.7316 BFGS: 8 17:10:45 -67.292136 0.8868 BFGS: 9 17:10:45 -67.359552 0.9292 BFGS: 10 17:10:45 -67.429956 0.9152 BFGS: 11 17:10:45 -67.498973 0.8594 BFGS: 12 17:10:45 -67.568436 0.7240 BFGS: 13 17:10:46 -67.637620 0.5742 BFGS: 14 17:10:46 -67.706266 0.5573 BFGS: 15 17:10:46 -67.770976 0.5730 BFGS: 16 17:10:46 -67.822492 0.5062 BFGS: 17 17:10:46 -67.858656 0.4561 BFGS: 18 17:10:46 -67.888902 0.4710 BFGS: 19 17:10:46 -67.938275 0.4188 BFGS: 20 17:10:46 -67.979663 0.4132 BFGS: 21 17:10:46 -68.010713 0.4088 BFGS: 22 17:10:46 -68.036885 0.4057 BFGS: 23 17:10:46 -68.064726 0.4020 BFGS: 24 17:10:46 -68.087241 0.3960 BFGS: 25 17:10:46 -68.110630 0.3971 BFGS: 26 17:10:46 -68.131117 0.4149 BFGS: 27 17:10:46 -68.151795 0.4271 BFGS: 28 17:10:46 -68.171250 0.3767 BFGS: 29 17:10:46 -68.190074 0.3574 BFGS: 30 17:10:46 -68.207690 0.3379 BFGS: 31 17:10:46 -68.224153 0.3187 BFGS: 32 17:10:46 -68.240050 0.3039 BFGS: 33 17:10:46 -68.256200 0.2889 BFGS: 34 17:10:46 -68.272173 0.2753 BFGS: 35 17:10:46 -68.288102 0.2672 BFGS: 36 17:10:46 -68.303997 0.2858 BFGS: 37 17:10:46 -68.319941 0.3101 BFGS: 38 17:10:46 -68.336095 0.3191 BFGS: 39 17:10:46 -68.351754 0.3215 BFGS: 40 17:10:46 -68.367248 0.3562 BFGS: 41 17:10:46 -68.382415 0.3728 BFGS: 42 17:10:46 -68.397166 0.3730 BFGS: 43 17:10:46 -68.411465 0.3827 BFGS: 44 17:10:46 -68.425345 0.3887 BFGS: 45 17:10:46 -68.438905 0.3928 BFGS: 46 17:10:46 -68.452370 0.3990 BFGS: 47 17:10:46 -68.466046 0.4038 BFGS: 48 17:10:47 -68.480176 0.4067 BFGS: 49 17:10:47 -68.494871 0.4083 BFGS: 50 17:10:47 -68.508423 0.4102 BFGS: 51 17:10:47 -68.521177 0.4118 BFGS: 52 17:10:47 -68.533307 0.4121 BFGS: 53 17:10:47 -68.544937 0.4104 BFGS: 54 17:10:47 -68.556154 0.4054 BFGS: 55 17:10:47 -68.567311 0.3986 BFGS: 56 17:10:47 -68.579851 0.3888 BFGS: 57 17:10:47 -68.591932 0.3779 BFGS: 58 17:10:47 -68.603691 0.3673 BFGS: 59 17:10:47 -68.615382 0.3682 BFGS: 60 17:10:47 -68.627032 0.3758 BFGS: 61 17:10:47 -68.638545 0.3825 BFGS: 62 17:10:47 -68.649758 0.3876 BFGS: 63 17:10:47 -68.660760 0.3898 BFGS: 64 17:10:47 -68.671571 0.3896 BFGS: 65 17:10:47 -68.682235 0.3875 BFGS: 66 17:10:47 -68.692797 0.3870 BFGS: 67 17:10:47 -68.703413 0.3917 BFGS: 68 17:10:47 -68.714350 0.3944 BFGS: 69 17:10:47 -68.725972 0.3944 BFGS: 70 17:10:47 -68.738783 0.3897 BFGS: 71 17:10:47 -68.754464 0.3746 BFGS: 72 17:10:47 -68.772711 0.3434 BFGS: 73 17:10:47 -68.791754 0.4079 BFGS: 74 17:10:47 -68.803721 0.3890 BFGS: 75 17:10:47 -68.819221 0.3195 BFGS: 76 17:10:47 -68.832629 0.2550 BFGS: 77 17:10:47 -68.844912 0.2799 BFGS: 78 17:10:47 -68.855707 0.2902 BFGS: 79 17:10:47 -68.865647 0.2635 BFGS: 80 17:10:47 -68.873695 0.1934 BFGS: 81 17:10:47 -68.880583 0.1609 BFGS: 82 17:10:47 -68.884772 0.1696 BFGS: 83 17:10:47 -68.891793 0.1620 BFGS: 84 17:10:47 -68.895007 0.1613 BFGS: 85 17:10:47 -68.898094 0.1706 BFGS: 86 17:10:47 -68.900444 0.1720 BFGS: 87 17:10:48 -68.902818 0.1672 BFGS: 88 17:10:48 -68.904501 0.1607 BFGS: 89 17:10:48 -68.906371 0.1519 BFGS: 90 17:10:48 -68.908400 0.1449 BFGS: 91 17:10:48 -68.909950 0.1459 BFGS: 92 17:10:48 -68.911296 0.1433 BFGS: 93 17:10:48 -68.912707 0.1372 BFGS: 94 17:10:48 -68.913946 0.1352 BFGS: 95 17:10:48 -68.914865 0.1390 BFGS: 96 17:10:48 -68.915605 0.1427 BFGS: 97 17:10:48 -68.916411 0.1465 BFGS: 98 17:10:48 -68.917371 0.1512 BFGS: 99 17:10:48 -68.918212 0.1566 BFGS: 100 17:10:48 -68.918745 0.1615 BFGS: 101 17:10:48 -68.919115 0.1650 BFGS: 102 17:10:48 -68.919509 0.1672 BFGS: 103 17:10:48 -68.920002 0.1675 BFGS: 104 17:10:48 -68.920464 0.1645 BFGS: 105 17:10:48 -68.920741 0.1595 BFGS: 106 17:10:48 -68.920902 0.1551 BFGS: 107 17:10:48 -68.921063 0.1510 BFGS: 108 17:10:48 -68.921283 0.1468 BFGS: 109 17:10:48 -68.921519 0.1445 BFGS: 110 17:10:48 -68.921702 0.1452 BFGS: 111 17:10:48 -68.921844 0.1472 BFGS: 112 17:10:48 -68.922014 0.1493 BFGS: 113 17:10:48 -68.922235 0.1504 BFGS: 114 17:10:48 -68.922460 0.1489 BFGS: 115 17:10:48 -68.922641 0.1454 BFGS: 116 17:10:48 -68.922796 0.1416 BFGS: 117 17:10:48 -68.922970 0.1378 BFGS: 118 17:10:48 -68.923183 0.1348 BFGS: 119 17:10:48 -68.923395 0.1335 BFGS: 120 17:10:49 -68.923577 0.1339 BFGS: 121 17:10:49 -68.923739 0.1350 BFGS: 122 17:10:49 -68.923877 0.1354 BFGS: 123 17:10:49 -68.923988 0.1346 BFGS: 124 17:10:49 -68.924086 0.1328 BFGS: 125 17:10:49 -68.924188 0.1307 BFGS: 126 17:10:49 -68.924301 0.1291 BFGS: 127 17:10:49 -68.924395 0.1290 BFGS: 128 17:10:49 -68.924450 0.1299 BFGS: 129 17:10:49 -68.924489 0.1306 BFGS: 130 17:10:49 -68.924541 0.1309 BFGS: 131 17:10:49 -68.924613 0.1298 BFGS: 132 17:10:49 -68.924683 0.1271 BFGS: 133 17:10:49 -68.924735 0.1240 BFGS: 134 17:10:49 -68.924776 0.1215 BFGS: 135 17:10:49 -68.924827 0.1192 BFGS: 136 17:10:49 -68.924890 0.1176 BFGS: 137 17:10:49 -68.924945 0.1176 BFGS: 138 17:10:49 -68.924979 0.1187 BFGS: 139 17:10:49 -68.925007 0.1198 BFGS: 140 17:10:49 -68.925047 0.1207 BFGS: 141 17:10:49 -68.925099 0.1208 BFGS: 142 17:10:49 -68.925148 0.1200 BFGS: 143 17:10:49 -68.925181 0.1188 BFGS: 144 17:10:49 -68.925210 0.1180 BFGS: 145 17:10:49 -68.925247 0.1178 BFGS: 146 17:10:49 -68.925292 0.1186 BFGS: 147 17:10:50 -68.925327 0.1205 BFGS: 148 17:10:50 -68.925349 0.1220 BFGS: 149 17:10:50 -68.925369 0.1228 BFGS: 150 17:10:50 -68.925402 0.1232 BFGS: 151 17:10:50 -68.925452 0.1226 BFGS: 152 17:10:50 -68.925504 0.1207 BFGS: 153 17:10:50 -68.925538 0.1188 BFGS: 154 17:10:50 -68.925561 0.1178 BFGS: 155 17:10:50 -68.925589 0.1174 BFGS: 156 17:10:50 -68.925637 0.1180 BFGS: 157 17:10:50 -68.925698 0.1200 BFGS: 158 17:10:50 -68.925749 0.1227 BFGS: 159 17:10:50 -68.925783 0.1245 BFGS: 160 17:10:50 -68.925813 0.1251 BFGS: 161 17:10:50 -68.925853 0.1246 BFGS: 162 17:10:50 -68.925895 0.1228 BFGS: 163 17:10:50 -68.925923 0.1206 BFGS: 164 17:10:50 -68.925938 0.1191 BFGS: 165 17:10:50 -68.925955 0.1177 BFGS: 166 17:10:50 -68.925981 0.1160 BFGS: 167 17:10:50 -68.926015 0.1143 BFGS: 168 17:10:50 -68.926041 0.1137 BFGS: 169 17:10:50 -68.926053 0.1140 BFGS: 170 17:10:50 -68.926062 0.1145 BFGS: 171 17:10:50 -68.926074 0.1153 BFGS: 172 17:10:50 -68.926090 0.1160 BFGS: 173 17:10:50 -68.926103 0.1162 BFGS: 174 17:10:50 -68.926110 0.1158 BFGS: 175 17:10:50 -68.926115 0.1154 BFGS: 176 17:10:50 -68.926123 0.1150 BFGS: 177 17:10:50 -68.926134 0.1147 BFGS: 178 17:10:50 -68.926145 0.1149 BFGS: 179 17:10:50 -68.926153 0.1153 BFGS: 180 17:10:50 -68.926158 0.1157 BFGS: 181 17:10:51 -68.926164 0.1158 BFGS: 182 17:10:51 -68.926174 0.1156 BFGS: 183 17:10:51 -68.926186 0.1148 BFGS: 184 17:10:51 -68.926194 0.1137 BFGS: 185 17:10:51 -68.926200 0.1130 BFGS: 186 17:10:51 -68.926206 0.1125 BFGS: 187 17:10:51 -68.926216 0.1121 BFGS: 188 17:10:51 -68.926233 0.1120 BFGS: 189 17:10:51 -68.926251 0.1125 BFGS: 190 17:10:51 -68.926266 0.1133 BFGS: 191 17:10:51 -68.926278 0.1139 BFGS: 192 17:10:51 -68.926295 0.1142 BFGS: 193 17:10:51 -68.926324 0.1141 BFGS: 194 17:10:51 -68.926363 0.1130 BFGS: 195 17:10:51 -68.926394 0.1112 BFGS: 196 17:10:51 -68.926414 0.1098 BFGS: 197 17:10:51 -68.926431 0.1088 BFGS: 198 17:10:51 -68.926459 0.1079 BFGS: 199 17:10:51 -68.926501 0.1070 BFGS: 200 17:10:51 -68.926545 0.1066 BFGS: 201 17:10:51 -68.926574 0.1069 BFGS: 202 17:10:51 -68.926594 0.1073 BFGS: 203 17:10:51 -68.926618 0.1073 BFGS: 204 17:10:51 -68.926654 0.1066 BFGS: 205 17:10:51 -68.926692 0.1052 BFGS: 206 17:10:51 -68.926718 0.1037 BFGS: 207 17:10:51 -68.926735 0.1029 BFGS: 208 17:10:51 -68.926756 0.1025 BFGS: 209 17:10:51 -68.926793 0.1023 BFGS: 210 17:10:51 -68.926841 0.1028 BFGS: 211 17:10:51 -68.926879 0.1036 BFGS: 212 17:10:51 -68.926901 0.1041 BFGS: 213 17:10:51 -68.926922 0.1042 BFGS: 214 17:10:51 -68.926959 0.1039 BFGS: 215 17:10:51 -68.927022 0.1029 BFGS: 216 17:10:51 -68.927101 0.1010 BFGS: 217 17:10:51 -68.927168 0.0993 BFGS: 218 17:10:51 -68.927219 0.0983 BFGS: 219 17:10:51 -68.927282 0.0980 BFGS: 220 17:10:51 -68.927390 0.0982 BFGS: 221 17:10:51 -68.927554 0.0993 BFGS: 222 17:10:51 -68.927743 0.1006 BFGS: 223 17:10:51 -68.927915 0.1010 BFGS: 224 17:10:51 -68.928091 0.0996 BFGS: 225 17:10:51 -68.928343 0.0954 BFGS: 226 17:10:51 -68.928639 0.0892 BFGS: 227 17:10:51 -68.928933 0.0830 BFGS: 228 17:10:51 -68.929208 0.0841 BFGS: 229 17:10:51 -68.929452 0.0871 BFGS: 230 17:10:51 -68.929675 0.0895 BFGS: 231 17:10:51 -68.929894 0.0907 BFGS: 232 17:10:51 -68.930120 0.0906 BFGS: 233 17:10:51 -68.930359 0.0893 BFGS: 234 17:10:51 -68.930612 0.0867 BFGS: 235 17:10:52 -68.930877 0.0831 BFGS: 236 17:10:52 -68.931150 0.0785 BFGS: 237 17:10:52 -68.931424 0.0730 BFGS: 238 17:10:52 -68.931689 0.0668 BFGS: 239 17:10:52 -68.931941 0.0679 BFGS: 240 17:10:52 -68.932174 0.0707 BFGS: 241 17:10:52 -68.932388 0.0737 BFGS: 242 17:10:52 -68.932608 0.0766 BFGS: 243 17:10:52 -68.932882 0.0778 BFGS: 244 17:10:52 -68.933237 0.0764 BFGS: 245 17:10:52 -68.933542 0.0680 BFGS: 246 17:10:52 -68.933880 0.0626 BFGS: 247 17:10:52 -68.934093 0.0564 BFGS: 248 17:10:52 -68.934320 0.0586 BFGS: 249 17:10:52 -68.934492 0.0600 BFGS: 250 17:10:52 -68.934662 0.0594 BFGS: 251 17:10:52 -68.934850 0.0577 BFGS: 252 17:10:52 -68.935045 0.0553 BFGS: 253 17:10:52 -68.935247 0.0524 BFGS: 254 17:10:52 -68.935448 0.0491 BFGS: 255 17:10:52 -68.935644 0.0457 BFGS: 256 17:10:52 -68.935829 0.0423 BFGS: 257 17:10:52 -68.936006 0.0390 BFGS: 258 17:10:52 -68.936177 0.0388 BFGS: 259 17:10:52 -68.936348 0.0402 BFGS: 260 17:10:52 -68.936524 0.0414 BFGS: 261 17:10:52 -68.936709 0.0419 BFGS: 262 17:10:52 -68.936905 0.0416 BFGS: 263 17:10:52 -68.937110 0.0403 BFGS: 264 17:10:52 -68.937320 0.0382 BFGS: 265 17:10:52 -68.937531 0.0352 BFGS: 266 17:10:52 -68.937739 0.0316 BFGS: 267 17:10:52 -68.937941 0.0304 BFGS: 268 17:10:52 -68.938136 0.0286 BFGS: 269 17:10:52 -68.938323 0.0291 BFGS: 270 17:10:52 -68.938501 0.0308 BFGS: 271 17:10:52 -68.938675 0.0317 BFGS: 272 17:10:52 -68.938842 0.0318 BFGS: 273 17:10:52 -68.939009 0.0309 BFGS: 274 17:10:52 -68.939167 0.0292 BFGS: 275 17:10:52 -68.939332 0.0263 BFGS: 276 17:10:52 -68.939477 0.0252 BFGS: 277 17:10:52 -68.939654 0.0230 BFGS: 278 17:10:52 -68.939756 0.0208 BFGS: 279 17:10:52 -68.939900 0.0204 BFGS: 280 17:10:52 -68.939975 0.0170 BFGS: 281 17:10:52 -68.940063 0.0138 BFGS: 282 17:10:52 -68.940142 0.0122 BFGS: 283 17:10:52 -68.940192 0.0110 BFGS: 284 17:10:52 -68.940238 0.0097 BFGS: 285 17:10:52 -68.940300 0.0086 BFGS: 286 17:10:52 -68.940330 0.0074 BFGS: 287 17:10:52 -68.940344 0.0076 BFGS: 288 17:10:52 -68.940354 0.0069 BFGS: 289 17:10:52 -68.940366 0.0046 BFGS: 290 17:10:52 -68.940376 0.0040 BFGS: 291 17:10:52 -68.940382 0.0034 BFGS: 292 17:10:52 -68.940386 0.0038 BFGS: 293 17:10:52 -68.940392 0.0039 BFGS: 294 17:10:52 -68.940399 0.0036 BFGS: 295 17:10:52 -68.940408 0.0041 BFGS: 296 17:10:52 -68.940418 0.0044 BFGS: 297 17:10:52 -68.940429 0.0050 BFGS: 298 17:10:52 -68.940439 0.0054 BFGS: 299 17:10:52 -68.940449 0.0051 BFGS: 300 17:10:52 -68.940456 0.0049 BFGS: 301 17:10:52 -68.940464 0.0041 BFGS: 302 17:10:52 -68.940472 0.0039 BFGS: 303 17:10:52 -68.940481 0.0036 BFGS: 304 17:10:52 -68.940488 0.0037 BFGS: 305 17:10:52 -68.940493 0.0036 BFGS: 306 17:10:52 -68.940496 0.0033 BFGS: 307 17:10:52 -68.940499 0.0026 BFGS: 308 17:10:52 -68.940503 0.0028 BFGS: 309 17:10:52 -68.940506 0.0026 BFGS: 310 17:10:52 -68.940508 0.0022 BFGS: 311 17:10:52 -68.940509 0.0021 BFGS: 312 17:10:52 -68.940511 0.0021 BFGS: 313 17:10:52 -68.940512 0.0019 BFGS: 314 17:10:52 -68.940513 0.0015 BFGS: 315 17:10:52 -68.940514 0.0016 BFGS: 316 17:10:52 -68.940516 0.0014 BFGS: 317 17:10:52 -68.940516 0.0010 BFGS: 318 17:10:52 -68.940516 0.0010 BFGS: 319 17:10:52 -68.940517 0.0009 BFGS: 320 17:10:52 -68.940517 0.0007 BFGS: 321 17:10:52 -68.940517 0.0005 BFGS: 322 17:10:52 -68.940517 0.0004 BFGS: 323 17:10:52 -68.940517 0.0004 BFGS: 324 17:10:52 -68.940517 0.0004 BFGS: 325 17:10:52 -68.940517 0.0003 BFGS: 326 17:10:52 -68.940517 0.0002 BFGS: 327 17:10:52 -68.940517 0.0002 BFGS: 328 17:10:52 -68.940517 0.0002 BFGS: 329 17:10:52 -68.940517 0.0001 BFGS: 330 17:10:52 -68.940517 0.0001 BFGS: 331 17:10:52 -68.940517 0.0001 BFGS: 332 17:10:52 -68.940517 0.0001 BFGS: 333 17:10:52 -68.940517 0.0000 BFGS: 334 17:10:52 -68.940517 0.0000 BFGS: 335 17:10:52 -68.940517 0.0000 BFGS: 336 17:10:52 -68.940517 0.0000 BFGS: 337 17:10:52 -68.940517 0.0000 BFGS: 338 17:10:52 -68.940517 0.0000 BFGS: 339 17:10:52 -68.940517 0.0000 BFGS: 340 17:10:53 -68.940517 0.0000 BFGS: 341 17:10:53 -68.940517 0.0000 BFGS: 342 17:10:53 -68.940517 0.0000 BFGS: 343 17:10:53 -68.940517 0.0000 BFGS: 344 17:10:53 -68.940517 0.0000 BFGS: 345 17:10:53 -68.940517 0.0000 BFGS: 346 17:10:53 -68.940517 0.0000 BFGS: 347 17:10:53 -68.940517 0.0000 BFGS: 348 17:10:53 -68.940517 0.0000 BFGS: 349 17:10:53 -68.940517 0.0000 BFGS: 350 17:10:53 -68.940517 0.0000 BFGS: 351 17:10:53 -68.940517 0.0000 BFGS: 352 17:10:53 -68.940517 0.0000 BFGS: 353 17:10:53 -68.940517 0.0000 BFGS: 354 17:10:53 -68.940517 0.0000 BFGS: 355 17:10:53 -68.940517 0.0000 BFGS: 356 17:10:53 -68.940517 0.0000 BFGS: 357 17:10:53 -68.940517 0.0000 BFGS: 358 17:10:53 -68.940517 0.0000 BFGS: 359 17:10:53 -68.940517 0.0000 BFGS: 360 17:10:53 -68.940517 0.0000 BFGS: 361 17:10:53 -68.940517 0.0000 BFGS: 362 17:10:53 -68.940517 0.0000 BFGS: 363 17:10:53 -68.940517 0.0000 BFGS: 364 17:10:53 -68.940517 0.0000 BFGS: 365 17:10:53 -68.940517 0.0000 BFGS: 366 17:10:53 -68.940517 0.0000 BFGS: 367 17:10:53 -68.940517 0.0000 BFGS: 368 17:10:53 -68.940517 0.0000 BFGS: 369 17:10:53 -68.940517 0.0000 BFGS: 370 17:10:53 -68.940517 0.0000 BFGS: 371 17:10:53 -68.940517 0.0000 BFGS: 372 17:10:53 -68.940517 0.0000 BFGS: 373 17:10:53 -68.940517 0.0000 BFGS: 374 17:10:53 -68.940517 0.0000 BFGS: 375 17:10:53 -68.940517 0.0000 BFGS: 376 17:10:53 -68.940517 0.0000 BFGS: 377 17:10:53 -68.940517 0.0000 BFGS: 378 17:10:53 -68.940517 0.0000 BFGS: 379 17:10:53 -68.940517 0.0000 BFGS: 380 17:10:53 -68.940517 0.0000 BFGS: 381 17:10:53 -68.940517 0.0000 BFGS: 382 17:10:53 -68.940517 0.0000 BFGS: 383 17:10:53 -68.940517 0.0000 BFGS: 384 17:10:53 -68.940517 0.0000 BFGS: 385 17:10:53 -68.940517 0.0000 BFGS: 386 17:10:53 -68.940517 0.0000 BFGS: 387 17:10:53 -68.940517 0.0000 BFGS: 388 17:10:53 -68.940517 0.0000 BFGS: 389 17:10:53 -68.940517 0.0000 BFGS: 390 17:10:53 -68.940517 0.0000 BFGS: 391 17:10:53 -68.940517 0.0000 BFGS: 392 17:10:53 -68.940517 0.0000 BFGS: 393 17:10:53 -68.940517 0.0000 BFGS: 394 17:10:53 -68.940517 0.0000 BFGS: 395 17:10:54 -68.940517 0.0000 BFGS: 396 17:10:54 -68.940517 0.0000 BFGS: 397 17:10:54 -68.940517 0.0000 BFGS: 398 17:10:54 -68.940517 0.0000 BFGS: 399 17:10:54 -68.940517 0.0000 BFGS: 400 17:10:54 -68.940517 0.0000 BFGS: 401 17:10:54 -68.940517 0.0000 BFGS: 402 17:10:54 -68.940517 0.0000 BFGS: 403 17:10:54 -68.940517 0.0000 BFGS: 404 17:10:54 -68.940517 0.0000 BFGS: 405 17:10:54 -68.940517 0.0000 BFGS: 406 17:10:54 -68.940517 0.0000 BFGS: 407 17:10:54 -68.940517 0.0000 BFGS: 408 17:10:54 -68.940517 0.0000 BFGS: 409 17:10:54 -68.940517 0.0000 BFGS: 410 17:10:54 -68.940517 0.0000 BFGS: 411 17:10:54 -68.940517 0.0000 BFGS: 412 17:10:54 -68.940517 0.0000 BFGS: 413 17:10:54 -68.940517 0.0000 BFGS: 414 17:10:54 -68.940517 0.0000 BFGS: 415 17:10:54 -68.940517 0.0000 BFGS: 416 17:10:54 -68.940517 0.0000 BFGS: 417 17:10:54 -68.940517 0.0000 BFGS: 418 17:10:54 -68.940517 0.0000 BFGS: 419 17:10:54 -68.940517 0.0000 BFGS: 420 17:10:54 -68.940517 0.0000 BFGS: 421 17:10:54 -68.940517 0.0000 BFGS: 422 17:10:54 -68.940517 0.0000 BFGS: 423 17:10:54 -68.940517 0.0000 BFGS: 424 17:10:54 -68.940517 0.0000 BFGS: 425 17:10:54 -68.940517 0.0000 BFGS: 426 17:10:54 -68.940517 0.0000 BFGS: 427 17:10:54 -68.940517 0.0000 BFGS: 428 17:10:54 -68.940517 0.0000 BFGS: 429 17:10:54 -68.940517 0.0000 BFGS: 430 17:10:54 -68.940517 0.0000 BFGS: 431 17:10:54 -68.940517 0.0000 BFGS: 432 17:10:54 -68.940517 0.0000 BFGS: 433 17:10:54 -68.940517 0.0000 BFGS: 434 17:10:54 -68.940517 0.0000 BFGS: 435 17:10:54 -68.940517 0.0000 BFGS: 436 17:10:54 -68.940517 0.0000 BFGS: 437 17:10:54 -68.940517 0.0000 BFGS: 438 17:10:54 -68.940517 0.0000 BFGS: 439 17:10:54 -68.940517 0.0000 BFGS: 440 17:10:54 -68.940517 0.0000 BFGS: 441 17:10:54 -68.940517 0.0000 Minimization converged after 441 steps. Maximum force component: 9.093095543893927e-09 eV/Angstrom Maximum stress component: 2.0807992987939913e-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 = [[0.48095039 0.50842705 0.02063979] [0.66228426 0.56084949 0.41544741] [0.12582402 0.88504969 0.5727862 ] [0.34085069 0.44562632 0.57990292] [0.86700457 0.09935333 0.42150152] [0.18491141 0.35024919 0.16739266] [0.68903462 0.09196244 0.8304427 ] [0.7954511 0.62074629 0.83220098] [0.31971371 0.90783507 0.16485317] [0.82410492 0.34976098 0.11074038] [0.31991171 0.12625611 0.82797965] [0.15745527 0.65693894 0.88175327] [0.69622074 0.87467735 0.14614906] [0.52467146 0.19467631 0.24924127] [0.01691551 0.32866625 0.74819773] [0.4746541 0.80627111 0.75150436] [0.98436509 0.66199108 0.24304176] [0.00927069 0.01323936 0.0088285 ] [0.3544571 0.68847466 0.38526715] [0.78596693 0.83531391 0.56548049] [0.66743721 0.32984909 0.62119745] [0.21854453 0.16378601 0.45645161]] cellpar = Cell([[7.120064560631928, -0.40092482400591695, 0.9442429499358637], [0.6974369177883846, 7.675177952854223, -0.11720352526035643], [-0.8539067841669251, -0.7921372776742847, 6.277308665461118]]) forces = [[ 2.06431514e-09 9.09309554e-09 2.54216614e-09] [ 3.78743346e-10 -1.99465836e-09 2.96540128e-09] [ 2.75980654e-09 -6.43088420e-09 -1.92317777e-09] [-1.94853119e-09 3.46325798e-09 4.89193030e-10] [ 5.27293487e-12 -2.26944125e-09 -1.46750465e-09] [ 4.66280176e-09 -3.79011703e-09 -5.60044050e-09] [ 3.00868386e-10 9.56514389e-10 -1.17693361e-09] [ 2.53560649e-09 5.05540546e-09 3.77106123e-09] [-5.85196751e-09 4.41798197e-09 -8.43374006e-10] [-2.35118344e-09 -5.25297150e-10 -3.44029913e-11] [ 5.19176482e-09 -8.34390991e-09 -3.93590959e-09] [ 9.87426522e-10 -5.01119063e-09 6.73902886e-09] [-3.28790125e-09 3.60281342e-09 5.22667651e-09] [ 8.69610515e-10 4.51968811e-09 1.02379205e-09] [-5.53027901e-11 -1.81789961e-09 1.98613741e-09] [ 4.66107343e-09 -5.98792388e-09 -4.49711730e-09] [-3.45034106e-09 -6.54207410e-10 -2.93302063e-10] [-7.03505199e-09 4.58264995e-09 -3.60890714e-09] [ 2.43355902e-09 3.46675658e-09 -3.21268051e-09] [ 2.86267670e-09 2.09854755e-10 1.71835848e-09] [-6.12326774e-09 -2.89966787e-09 1.01340114e-10] [ 3.90021154e-10 3.57179045e-10 3.05945269e-11]] stress = [ 2.08079930e-10 3.28533197e-11 1.07041171e-10 1.14926971e-10 -8.02421829e-11 7.49082269e-11] energy per atom = -3.133659884669211 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0