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