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 17:02:44 -66.480846 0.702641 BFGS: 1 17:02:45 -66.534873 0.697947 BFGS: 2 17:02:45 -66.752437 0.704541 BFGS: 3 17:02:46 -66.896037 0.658223 BFGS: 4 17:02:46 -67.013908 0.615947 BFGS: 5 17:02:46 -67.105464 0.569893 BFGS: 6 17:02:47 -67.173817 0.535522 BFGS: 7 17:02:47 -67.230637 0.731576 BFGS: 8 17:02:48 -67.292136 0.886813 BFGS: 9 17:02:48 -67.359552 0.929157 BFGS: 10 17:02:48 -67.429956 0.915199 BFGS: 11 17:02:48 -67.498973 0.859398 BFGS: 12 17:02:49 -67.568436 0.723976 BFGS: 13 17:02:49 -67.637620 0.574172 BFGS: 14 17:02:49 -67.706266 0.557307 BFGS: 15 17:02:50 -67.770976 0.573028 BFGS: 16 17:02:50 -67.822492 0.506212 BFGS: 17 17:02:50 -67.858656 0.456088 BFGS: 18 17:02:50 -67.888902 0.470951 BFGS: 19 17:02:50 -67.938275 0.418792 BFGS: 20 17:02:51 -67.979663 0.413211 BFGS: 21 17:02:51 -68.010713 0.408807 BFGS: 22 17:02:51 -68.036885 0.405750 BFGS: 23 17:02:51 -68.064726 0.402018 BFGS: 24 17:02:51 -68.087241 0.396019 BFGS: 25 17:02:51 -68.110630 0.397086 BFGS: 26 17:02:51 -68.131117 0.414900 BFGS: 27 17:02:51 -68.151795 0.427095 BFGS: 28 17:02:51 -68.171250 0.376652 BFGS: 29 17:02:51 -68.190074 0.357373 BFGS: 30 17:02:51 -68.207690 0.337872 BFGS: 31 17:02:51 -68.224153 0.318730 BFGS: 32 17:02:51 -68.240050 0.303890 BFGS: 33 17:02:51 -68.256200 0.288875 BFGS: 34 17:02:51 -68.272173 0.275306 BFGS: 35 17:02:51 -68.288102 0.267187 BFGS: 36 17:02:51 -68.303997 0.285841 BFGS: 37 17:02:52 -68.319941 0.310070 BFGS: 38 17:02:52 -68.336095 0.319135 BFGS: 39 17:02:52 -68.351754 0.321495 BFGS: 40 17:02:52 -68.367248 0.356203 BFGS: 41 17:02:52 -68.382415 0.372841 BFGS: 42 17:02:52 -68.397166 0.372953 BFGS: 43 17:02:52 -68.411465 0.382719 BFGS: 44 17:02:52 -68.425345 0.388727 BFGS: 45 17:02:52 -68.438905 0.392801 BFGS: 46 17:02:53 -68.452370 0.398960 BFGS: 47 17:02:53 -68.466046 0.403830 BFGS: 48 17:02:53 -68.480176 0.406697 BFGS: 49 17:02:54 -68.494871 0.408255 BFGS: 50 17:02:54 -68.508423 0.410191 BFGS: 51 17:02:55 -68.521177 0.411765 BFGS: 52 17:02:55 -68.533307 0.412098 BFGS: 53 17:02:55 -68.544937 0.410424 BFGS: 54 17:02:55 -68.556154 0.405437 BFGS: 55 17:02:55 -68.567311 0.398590 BFGS: 56 17:02:55 -68.579851 0.388757 BFGS: 57 17:02:56 -68.591932 0.377878 BFGS: 58 17:02:56 -68.603691 0.367283 BFGS: 59 17:02:56 -68.615382 0.368186 BFGS: 60 17:02:56 -68.627032 0.375801 BFGS: 61 17:02:56 -68.638545 0.382512 BFGS: 62 17:02:56 -68.649758 0.387597 BFGS: 63 17:02:56 -68.660760 0.389809 BFGS: 64 17:02:56 -68.671571 0.389618 BFGS: 65 17:02:57 -68.682235 0.387505 BFGS: 66 17:02:57 -68.692797 0.386959 BFGS: 67 17:02:57 -68.703413 0.391710 BFGS: 68 17:02:57 -68.714350 0.394358 BFGS: 69 17:02:57 -68.725972 0.394358 BFGS: 70 17:02:57 -68.738783 0.389660 BFGS: 71 17:02:57 -68.754464 0.374643 BFGS: 72 17:02:58 -68.772711 0.343387 BFGS: 73 17:02:58 -68.791754 0.407914 BFGS: 74 17:02:58 -68.803721 0.388964 BFGS: 75 17:02:59 -68.819221 0.319522 BFGS: 76 17:02:59 -68.832629 0.255020 BFGS: 77 17:02:59 -68.844912 0.279866 BFGS: 78 17:02:59 -68.855707 0.290221 BFGS: 79 17:03:00 -68.865647 0.263515 BFGS: 80 17:03:00 -68.873695 0.193352 BFGS: 81 17:03:00 -68.880583 0.160895 BFGS: 82 17:03:00 -68.884772 0.169590 BFGS: 83 17:03:01 -68.891793 0.161951 BFGS: 84 17:03:01 -68.895007 0.161321 BFGS: 85 17:03:02 -68.898094 0.170576 BFGS: 86 17:03:02 -68.900444 0.171975 BFGS: 87 17:03:02 -68.902818 0.167239 BFGS: 88 17:03:03 -68.904501 0.160658 BFGS: 89 17:03:03 -68.906371 0.151948 BFGS: 90 17:03:03 -68.908400 0.144927 BFGS: 91 17:03:04 -68.909950 0.145877 BFGS: 92 17:03:05 -68.911296 0.143269 BFGS: 93 17:03:05 -68.912707 0.137168 BFGS: 94 17:03:05 -68.913946 0.135176 BFGS: 95 17:03:05 -68.914865 0.139009 BFGS: 96 17:03:05 -68.915605 0.142718 BFGS: 97 17:03:05 -68.916411 0.146544 BFGS: 98 17:03:06 -68.917371 0.151158 BFGS: 99 17:03:06 -68.918212 0.156615 BFGS: 100 17:03:06 -68.918745 0.161537 BFGS: 101 17:03:06 -68.919115 0.164986 BFGS: 102 17:03:06 -68.919509 0.167234 BFGS: 103 17:03:06 -68.920002 0.167530 BFGS: 104 17:03:07 -68.920464 0.164460 BFGS: 105 17:03:07 -68.920741 0.159466 BFGS: 106 17:03:07 -68.920902 0.155085 BFGS: 107 17:03:07 -68.921063 0.151005 BFGS: 108 17:03:07 -68.921283 0.146828 BFGS: 109 17:03:08 -68.921519 0.144535 BFGS: 110 17:03:08 -68.921702 0.145242 BFGS: 111 17:03:08 -68.921844 0.147202 BFGS: 112 17:03:09 -68.922014 0.149322 BFGS: 113 17:03:09 -68.922235 0.150379 BFGS: 114 17:03:09 -68.922460 0.148905 BFGS: 115 17:03:09 -68.922641 0.145427 BFGS: 116 17:03:10 -68.922796 0.141551 BFGS: 117 17:03:10 -68.922970 0.137833 BFGS: 118 17:03:11 -68.923183 0.134790 BFGS: 119 17:03:11 -68.923395 0.133520 BFGS: 120 17:03:11 -68.923577 0.133915 BFGS: 121 17:03:11 -68.923739 0.134964 BFGS: 122 17:03:11 -68.923877 0.135449 BFGS: 123 17:03:12 -68.923988 0.134598 BFGS: 124 17:03:12 -68.924086 0.132755 BFGS: 125 17:03:12 -68.924188 0.130677 BFGS: 126 17:03:13 -68.924301 0.129109 BFGS: 127 17:03:13 -68.924395 0.128961 BFGS: 128 17:03:13 -68.924450 0.129853 BFGS: 129 17:03:13 -68.924489 0.130627 BFGS: 130 17:03:14 -68.924541 0.130872 BFGS: 131 17:03:14 -68.924613 0.129759 BFGS: 132 17:03:14 -68.924683 0.127098 BFGS: 133 17:03:14 -68.924735 0.124010 BFGS: 134 17:03:14 -68.924776 0.121462 BFGS: 135 17:03:14 -68.924827 0.119179 BFGS: 136 17:03:15 -68.924890 0.117589 BFGS: 137 17:03:15 -68.924945 0.117622 BFGS: 138 17:03:15 -68.924979 0.118726 BFGS: 139 17:03:15 -68.925007 0.119807 BFGS: 140 17:03:16 -68.925047 0.120682 BFGS: 141 17:03:16 -68.925099 0.120833 BFGS: 142 17:03:16 -68.925148 0.119989 BFGS: 143 17:03:16 -68.925181 0.118829 BFGS: 144 17:03:16 -68.925210 0.118007 BFGS: 145 17:03:17 -68.925247 0.117757 BFGS: 146 17:03:17 -68.925292 0.118638 BFGS: 147 17:03:17 -68.925327 0.120477 BFGS: 148 17:03:17 -68.925349 0.121968 BFGS: 149 17:03:18 -68.925369 0.122846 BFGS: 150 17:03:18 -68.925402 0.123240 BFGS: 151 17:03:18 -68.925452 0.122565 BFGS: 152 17:03:18 -68.925504 0.120664 BFGS: 153 17:03:19 -68.925538 0.118784 BFGS: 154 17:03:19 -68.925561 0.117797 BFGS: 155 17:03:19 -68.925589 0.117425 BFGS: 156 17:03:19 -68.925637 0.117991 BFGS: 157 17:03:19 -68.925698 0.120019 BFGS: 158 17:03:20 -68.925749 0.122715 BFGS: 159 17:03:20 -68.925783 0.124459 BFGS: 160 17:03:20 -68.925813 0.125096 BFGS: 161 17:03:20 -68.925853 0.124610 BFGS: 162 17:03:20 -68.925895 0.122799 BFGS: 163 17:03:21 -68.925923 0.120606 BFGS: 164 17:03:21 -68.925938 0.119085 BFGS: 165 17:03:21 -68.925955 0.117744 BFGS: 166 17:03:21 -68.925981 0.115997 BFGS: 167 17:03:21 -68.926015 0.114299 BFGS: 168 17:03:22 -68.926041 0.113656 BFGS: 169 17:03:22 -68.926053 0.113996 BFGS: 170 17:03:22 -68.926062 0.114544 BFGS: 171 17:03:22 -68.926074 0.115284 BFGS: 172 17:03:23 -68.926090 0.115980 BFGS: 173 17:03:23 -68.926103 0.116161 BFGS: 174 17:03:23 -68.926110 0.115837 BFGS: 175 17:03:23 -68.926115 0.115437 BFGS: 176 17:03:23 -68.926123 0.115006 BFGS: 177 17:03:23 -68.926134 0.114733 BFGS: 178 17:03:23 -68.926145 0.114901 BFGS: 179 17:03:23 -68.926153 0.115342 BFGS: 180 17:03:23 -68.926158 0.115667 BFGS: 181 17:03:23 -68.926164 0.115813 BFGS: 182 17:03:23 -68.926174 0.115583 BFGS: 183 17:03:23 -68.926186 0.114768 BFGS: 184 17:03:23 -68.926194 0.113731 BFGS: 185 17:03:23 -68.926200 0.113028 BFGS: 186 17:03:23 -68.926206 0.112544 BFGS: 187 17:03:23 -68.926216 0.112134 BFGS: 188 17:03:23 -68.926233 0.112032 BFGS: 189 17:03:23 -68.926251 0.112489 BFGS: 190 17:03:23 -68.926266 0.113252 BFGS: 191 17:03:24 -68.926278 0.113857 BFGS: 192 17:03:24 -68.926295 0.114228 BFGS: 193 17:03:24 -68.926324 0.114085 BFGS: 194 17:03:24 -68.926363 0.112952 BFGS: 195 17:03:24 -68.926394 0.111159 BFGS: 196 17:03:24 -68.926414 0.109781 BFGS: 197 17:03:25 -68.926431 0.108844 BFGS: 198 17:03:25 -68.926459 0.107859 BFGS: 199 17:03:25 -68.926501 0.106961 BFGS: 200 17:03:25 -68.926545 0.106635 BFGS: 201 17:03:25 -68.926574 0.106929 BFGS: 202 17:03:26 -68.926594 0.107252 BFGS: 203 17:03:26 -68.926618 0.107289 BFGS: 204 17:03:26 -68.926654 0.106647 BFGS: 205 17:03:26 -68.926692 0.105166 BFGS: 206 17:03:26 -68.926718 0.103699 BFGS: 207 17:03:27 -68.926735 0.102924 BFGS: 208 17:03:27 -68.926756 0.102482 BFGS: 209 17:03:27 -68.926793 0.102350 BFGS: 210 17:03:27 -68.926841 0.102771 BFGS: 211 17:03:28 -68.926879 0.103555 BFGS: 212 17:03:28 -68.926901 0.104080 BFGS: 213 17:03:28 -68.926922 0.104224 BFGS: 214 17:03:29 -68.926959 0.103938 BFGS: 215 17:03:29 -68.927022 0.102879 BFGS: 216 17:03:29 -68.927101 0.101037 BFGS: 217 17:03:30 -68.927168 0.099280 BFGS: 218 17:03:30 -68.927219 0.098315 BFGS: 219 17:03:30 -68.927282 0.097956 BFGS: 220 17:03:30 -68.927390 0.098221 BFGS: 221 17:03:31 -68.927554 0.099286 BFGS: 222 17:03:31 -68.927743 0.100606 BFGS: 223 17:03:31 -68.927915 0.100969 BFGS: 224 17:03:31 -68.928091 0.099611 BFGS: 225 17:03:31 -68.928343 0.095364 BFGS: 226 17:03:31 -68.928639 0.089239 BFGS: 227 17:03:32 -68.928933 0.082985 BFGS: 228 17:03:32 -68.929208 0.084130 BFGS: 229 17:03:32 -68.929452 0.087116 BFGS: 230 17:03:32 -68.929675 0.089461 BFGS: 231 17:03:32 -68.929894 0.090672 BFGS: 232 17:03:32 -68.930120 0.090600 BFGS: 233 17:03:32 -68.930359 0.089260 BFGS: 234 17:03:32 -68.930612 0.086714 BFGS: 235 17:03:32 -68.930877 0.083075 BFGS: 236 17:03:32 -68.931150 0.078481 BFGS: 237 17:03:32 -68.931424 0.073027 BFGS: 238 17:03:32 -68.931689 0.066823 BFGS: 239 17:03:32 -68.931941 0.067920 BFGS: 240 17:03:32 -68.932174 0.070697 BFGS: 241 17:03:32 -68.932388 0.073748 BFGS: 242 17:03:32 -68.932608 0.076589 BFGS: 243 17:03:33 -68.932882 0.077829 BFGS: 244 17:03:33 -68.933237 0.076408 BFGS: 245 17:03:33 -68.933542 0.068026 BFGS: 246 17:03:33 -68.933880 0.062555 BFGS: 247 17:03:33 -68.934093 0.056416 BFGS: 248 17:03:33 -68.934320 0.058647 BFGS: 249 17:03:33 -68.934492 0.060029 BFGS: 250 17:03:33 -68.934662 0.059381 BFGS: 251 17:03:33 -68.934850 0.057730 BFGS: 252 17:03:34 -68.935045 0.055334 BFGS: 253 17:03:34 -68.935247 0.052416 BFGS: 254 17:03:34 -68.935448 0.049149 BFGS: 255 17:03:34 -68.935644 0.045688 BFGS: 256 17:03:34 -68.935829 0.042266 BFGS: 257 17:03:35 -68.936006 0.039019 BFGS: 258 17:03:35 -68.936177 0.038796 BFGS: 259 17:03:35 -68.936348 0.040236 BFGS: 260 17:03:35 -68.936524 0.041375 BFGS: 261 17:03:36 -68.936709 0.041916 BFGS: 262 17:03:36 -68.936905 0.041598 BFGS: 263 17:03:36 -68.937110 0.040339 BFGS: 264 17:03:36 -68.937320 0.038169 BFGS: 265 17:03:36 -68.937531 0.035162 BFGS: 266 17:03:36 -68.937739 0.031562 BFGS: 267 17:03:36 -68.937941 0.030354 BFGS: 268 17:03:36 -68.938136 0.028575 BFGS: 269 17:03:37 -68.938323 0.029142 BFGS: 270 17:03:37 -68.938501 0.030825 BFGS: 271 17:03:37 -68.938675 0.031719 BFGS: 272 17:03:37 -68.938842 0.031750 BFGS: 273 17:03:37 -68.939009 0.030903 BFGS: 274 17:03:37 -68.939167 0.029159 BFGS: 275 17:03:38 -68.939332 0.026333 BFGS: 276 17:03:38 -68.939477 0.025216 BFGS: 277 17:03:38 -68.939654 0.022982 BFGS: 278 17:03:38 -68.939756 0.020762 BFGS: 279 17:03:38 -68.939900 0.020448 BFGS: 280 17:03:39 -68.939975 0.017011 BFGS: 281 17:03:39 -68.940063 0.013781 BFGS: 282 17:03:39 -68.940142 0.012247 BFGS: 283 17:03:39 -68.940192 0.010969 BFGS: 284 17:03:39 -68.940238 0.009718 BFGS: 285 17:03:39 -68.940300 0.008558 BFGS: 286 17:03:39 -68.940330 0.007416 BFGS: 287 17:03:40 -68.940344 0.007579 BFGS: 288 17:03:40 -68.940354 0.006854 BFGS: 289 17:03:40 -68.940366 0.004609 BFGS: 290 17:03:40 -68.940376 0.003955 BFGS: 291 17:03:40 -68.940382 0.003382 BFGS: 292 17:03:40 -68.940386 0.003784 BFGS: 293 17:03:41 -68.940392 0.003865 BFGS: 294 17:03:41 -68.940399 0.003575 BFGS: 295 17:03:41 -68.940408 0.004094 BFGS: 296 17:03:41 -68.940418 0.004446 BFGS: 297 17:03:41 -68.940429 0.004980 BFGS: 298 17:03:41 -68.940439 0.005356 BFGS: 299 17:03:41 -68.940449 0.005117 BFGS: 300 17:03:42 -68.940456 0.004898 BFGS: 301 17:03:42 -68.940464 0.004074 BFGS: 302 17:03:42 -68.940472 0.003913 BFGS: 303 17:03:42 -68.940481 0.003574 BFGS: 304 17:03:42 -68.940488 0.003743 BFGS: 305 17:03:42 -68.940493 0.003641 BFGS: 306 17:03:42 -68.940496 0.003271 BFGS: 307 17:03:42 -68.940499 0.002568 BFGS: 308 17:03:42 -68.940503 0.002759 BFGS: 309 17:03:43 -68.940506 0.002613 BFGS: 310 17:03:43 -68.940508 0.002216 BFGS: 311 17:03:43 -68.940509 0.002055 BFGS: 312 17:03:43 -68.940511 0.002127 BFGS: 313 17:03:43 -68.940512 0.001929 BFGS: 314 17:03:43 -68.940513 0.001508 BFGS: 315 17:03:43 -68.940514 0.001645 BFGS: 316 17:03:43 -68.940516 0.001411 BFGS: 317 17:03:43 -68.940516 0.001005 BFGS: 318 17:03:43 -68.940516 0.001022 BFGS: 319 17:03:43 -68.940517 0.000940 BFGS: 320 17:03:43 -68.940517 0.000728 BFGS: 321 17:03:43 -68.940517 0.000484 BFGS: 322 17:03:43 -68.940517 0.000438 BFGS: 323 17:03:43 -68.940517 0.000386 BFGS: 324 17:03:43 -68.940517 0.000350 BFGS: 325 17:03:43 -68.940517 0.000261 BFGS: 326 17:03:43 -68.940517 0.000196 BFGS: 327 17:03:43 -68.940517 0.000213 BFGS: 328 17:03:43 -68.940517 0.000176 BFGS: 329 17:03:43 -68.940517 0.000129 BFGS: 330 17:03:43 -68.940517 0.000106 BFGS: 331 17:03:43 -68.940517 0.000069 BFGS: 332 17:03:43 -68.940517 0.000055 BFGS: 333 17:03:44 -68.940517 0.000048 BFGS: 334 17:03:44 -68.940517 0.000042 BFGS: 335 17:03:44 -68.940517 0.000043 BFGS: 336 17:03:44 -68.940517 0.000034 BFGS: 337 17:03:44 -68.940517 0.000020 BFGS: 338 17:03:44 -68.940517 0.000015 BFGS: 339 17:03:44 -68.940517 0.000013 BFGS: 340 17:03:44 -68.940517 0.000012 BFGS: 341 17:03:44 -68.940517 0.000012 BFGS: 342 17:03:44 -68.940517 0.000010 BFGS: 343 17:03:44 -68.940517 0.000009 BFGS: 344 17:03:44 -68.940517 0.000009 BFGS: 345 17:03:44 -68.940517 0.000009 BFGS: 346 17:03:44 -68.940517 0.000007 BFGS: 347 17:03:44 -68.940517 0.000006 BFGS: 348 17:03:44 -68.940517 0.000006 BFGS: 349 17:03:44 -68.940517 0.000005 BFGS: 350 17:03:44 -68.940517 0.000004 BFGS: 351 17:03:44 -68.940517 0.000004 BFGS: 352 17:03:44 -68.940517 0.000003 BFGS: 353 17:03:44 -68.940517 0.000002 BFGS: 354 17:03:44 -68.940517 0.000002 BFGS: 355 17:03:44 -68.940517 0.000002 BFGS: 356 17:03:44 -68.940517 0.000001 BFGS: 357 17:03:44 -68.940517 0.000001 BFGS: 358 17:03:44 -68.940517 0.000001 BFGS: 359 17:03:44 -68.940517 0.000001 BFGS: 360 17:03:44 -68.940517 0.000001 BFGS: 361 17:03:45 -68.940517 0.000001 BFGS: 362 17:03:45 -68.940517 0.000000 BFGS: 363 17:03:45 -68.940517 0.000000 BFGS: 364 17:03:45 -68.940517 0.000000 BFGS: 365 17:03:45 -68.940517 0.000000 BFGS: 366 17:03:45 -68.940517 0.000000 BFGS: 367 17:03:45 -68.940517 0.000000 BFGS: 368 17:03:45 -68.940517 0.000000 BFGS: 369 17:03:46 -68.940517 0.000000 BFGS: 370 17:03:46 -68.940517 0.000000 BFGS: 371 17:03:46 -68.940517 0.000000 BFGS: 372 17:03:46 -68.940517 0.000000 BFGS: 373 17:03:46 -68.940517 0.000000 BFGS: 374 17:03:47 -68.940517 0.000000 BFGS: 375 17:03:47 -68.940517 0.000000 BFGS: 376 17:03:47 -68.940517 0.000000 BFGS: 377 17:03:47 -68.940517 0.000000 BFGS: 378 17:03:47 -68.940517 0.000000 BFGS: 379 17:03:48 -68.940517 0.000000 BFGS: 380 17:03:48 -68.940517 0.000000 BFGS: 381 17:03:48 -68.940517 0.000000 BFGS: 382 17:03:48 -68.940517 0.000000 BFGS: 383 17:03:48 -68.940517 0.000000 BFGS: 384 17:03:49 -68.940517 0.000000 BFGS: 385 17:03:49 -68.940517 0.000000 BFGS: 386 17:03:49 -68.940517 0.000000 BFGS: 387 17:03:49 -68.940517 0.000000 BFGS: 388 17:03:49 -68.940517 0.000000 BFGS: 389 17:03:49 -68.940517 0.000000 BFGS: 390 17:03:50 -68.940517 0.000000 BFGS: 391 17:03:50 -68.940517 0.000000 BFGS: 392 17:03:50 -68.940517 0.000000 BFGS: 393 17:03:50 -68.940517 0.000000 BFGS: 394 17:03:50 -68.940517 0.000000 BFGS: 395 17:03:50 -68.940517 0.000000 BFGS: 396 17:03:51 -68.940517 0.000000 BFGS: 397 17:03:51 -68.940517 0.000000 BFGS: 398 17:03:51 -68.940517 0.000000 BFGS: 399 17:03:51 -68.940517 0.000000 BFGS: 400 17:03:51 -68.940517 0.000000 BFGS: 401 17:03:52 -68.940517 0.000000 BFGS: 402 17:03:52 -68.940517 0.000000 BFGS: 403 17:03:52 -68.940517 0.000000 BFGS: 404 17:03:52 -68.940517 0.000000 BFGS: 405 17:03:52 -68.940517 0.000000 BFGS: 406 17:03:52 -68.940517 0.000000 BFGS: 407 17:03:52 -68.940517 0.000000 BFGS: 408 17:03:52 -68.940517 0.000000 BFGS: 409 17:03:52 -68.940517 0.000000 BFGS: 410 17:03:53 -68.940517 0.000000 BFGS: 411 17:03:53 -68.940517 0.000000 BFGS: 412 17:03:53 -68.940517 0.000000 BFGS: 413 17:03:53 -68.940517 0.000000 BFGS: 414 17:03:53 -68.940517 0.000000 BFGS: 415 17:03:53 -68.940517 0.000000 BFGS: 416 17:03:53 -68.940517 0.000000 BFGS: 417 17:03:53 -68.940517 0.000000 BFGS: 418 17:03:53 -68.940517 0.000000 BFGS: 419 17:03:53 -68.940517 0.000000 BFGS: 420 17:03:53 -68.940517 0.000000 BFGS: 421 17:03:53 -68.940517 0.000000 BFGS: 422 17:03:54 -68.940517 0.000000 BFGS: 423 17:03:54 -68.940517 0.000000 BFGS: 424 17:03:54 -68.940517 0.000000 BFGS: 425 17:03:54 -68.940517 0.000000 BFGS: 426 17:03:54 -68.940517 0.000000 BFGS: 427 17:03:54 -68.940517 0.000000 BFGS: 428 17:03:54 -68.940517 0.000000 BFGS: 429 17:03:54 -68.940517 0.000000 BFGS: 430 17:03:54 -68.940517 0.000000 BFGS: 431 17:03:54 -68.940517 0.000000 BFGS: 432 17:03:54 -68.940517 0.000000 BFGS: 433 17:03:54 -68.940517 0.000000 BFGS: 434 17:03:55 -68.940517 0.000000 BFGS: 435 17:03:55 -68.940517 0.000000 BFGS: 436 17:03:55 -68.940517 0.000000 BFGS: 437 17:03:55 -68.940517 0.000000 BFGS: 438 17:03:55 -68.940517 0.000000 BFGS: 439 17:03:55 -68.940517 0.000000 BFGS: 440 17:03:56 -68.940517 0.000000 BFGS: 441 17:03:56 -68.940517 0.000000 Minimization converged after 441 steps. Maximum force component: 9.093084282936481e-09 eV/Angstrom Maximum stress component: 2.0808081993246218e-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([[7.120064560485881, -0.40092482445242966, 0.9442429508475717], [0.6974369182941633, 7.675177952808537, -0.11720352524308794], [-0.8539067850180784, -0.79213727756106, 6.277308665359624]]) forces = [[ 2.06431984e-09 9.09308428e-09 2.54217566e-09] [ 3.78738298e-10 -1.99465217e-09 2.96540449e-09] [ 2.75981991e-09 -6.43088587e-09 -1.92317202e-09] [-1.94854061e-09 3.46326637e-09 4.89193750e-10] [ 5.26279020e-12 -2.26950239e-09 -1.46750925e-09] [ 4.66280775e-09 -3.79011764e-09 -5.60044158e-09] [ 3.00860836e-10 9.56496403e-10 -1.17693719e-09] [ 2.53562490e-09 5.05542619e-09 3.77107366e-09] [-5.85198133e-09 4.41799926e-09 -8.43375363e-10] [-2.35118029e-09 -5.25293217e-10 -3.44195573e-11] [ 5.19177251e-09 -8.34394249e-09 -3.93591908e-09] [ 9.87411999e-10 -5.01118161e-09 6.73903440e-09] [-3.28786659e-09 3.60286610e-09 5.22666693e-09] [ 8.69615054e-10 4.51965012e-09 1.02379103e-09] [-5.53017632e-11 -1.81791994e-09 1.98612576e-09] [ 4.66108010e-09 -5.98789737e-09 -4.49711921e-09] [-3.45035263e-09 -6.54201533e-10 -2.93300717e-10] [-7.03506395e-09 4.58263909e-09 -3.60891024e-09] [ 2.43355355e-09 3.46678696e-09 -3.21268043e-09] [ 2.86269378e-09 2.09884585e-10 1.71839153e-09] [-6.12327430e-09 -2.89966486e-09 1.01340406e-10] [ 3.90000282e-10 3.57159476e-10 3.05871994e-11]] stress = [ 2.08080820e-10 3.28545094e-11 1.07041852e-10 1.14927218e-10 -8.02422375e-11 7.49083895e-11] energy per atom = -3.1336598846692114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0