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: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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 17:10:00 -73.571499 1.6430 BFGS: 1 17:10:00 -73.774563 1.8136 BFGS: 2 17:10:00 -74.037953 0.8228 BFGS: 3 17:10:00 -74.218295 0.9355 BFGS: 4 17:10:00 -74.317329 0.5323 BFGS: 5 17:10:00 -74.356622 0.5266 BFGS: 6 17:10:00 -74.466503 0.4672 BFGS: 7 17:10:00 -74.545655 0.4593 BFGS: 8 17:10:00 -74.601111 0.4558 BFGS: 9 17:10:00 -74.641182 0.4356 BFGS: 10 17:10:00 -74.687636 0.5065 BFGS: 11 17:10:00 -74.751390 0.5497 BFGS: 12 17:10:01 -74.797466 0.4036 BFGS: 13 17:10:01 -74.834457 0.3920 BFGS: 14 17:10:01 -74.874886 0.4346 BFGS: 15 17:10:01 -74.913318 0.3780 BFGS: 16 17:10:01 -74.950228 0.4523 BFGS: 17 17:10:01 -74.983653 0.4035 BFGS: 18 17:10:01 -75.015693 0.4217 BFGS: 19 17:10:01 -75.049018 0.3904 BFGS: 20 17:10:01 -75.082108 0.3782 BFGS: 21 17:10:01 -75.113549 0.3530 BFGS: 22 17:10:01 -75.140413 0.3458 BFGS: 23 17:10:01 -75.166143 0.3775 BFGS: 24 17:10:01 -75.190198 0.4612 BFGS: 25 17:10:01 -75.220409 0.4537 BFGS: 26 17:10:01 -75.248670 0.3698 BFGS: 27 17:10:01 -75.286433 0.3287 BFGS: 28 17:10:01 -75.309117 0.4100 BFGS: 29 17:10:01 -75.335315 0.3822 BFGS: 30 17:10:01 -75.363166 0.4007 BFGS: 31 17:10:01 -75.389039 0.4256 BFGS: 32 17:10:01 -75.411022 0.6700 BFGS: 33 17:10:01 -75.432180 0.8468 BFGS: 34 17:10:01 -75.453574 0.7955 BFGS: 35 17:10:02 -75.484666 0.6345 BFGS: 36 17:10:02 -75.508588 0.5036 BFGS: 37 17:10:02 -75.537948 0.3967 BFGS: 38 17:10:02 -75.561474 0.3377 BFGS: 39 17:10:02 -75.582415 0.3310 BFGS: 40 17:10:02 -75.601352 0.3447 BFGS: 41 17:10:02 -75.618598 0.2915 BFGS: 42 17:10:02 -75.632553 0.2459 BFGS: 43 17:10:02 -75.644402 0.2297 BFGS: 44 17:10:02 -75.656128 0.2403 BFGS: 45 17:10:02 -75.668468 0.2660 BFGS: 46 17:10:02 -75.681147 0.2823 BFGS: 47 17:10:02 -75.692141 0.2412 BFGS: 48 17:10:02 -75.704314 0.2838 BFGS: 49 17:10:02 -75.717848 0.3173 BFGS: 50 17:10:02 -75.730962 0.3031 BFGS: 51 17:10:02 -75.743098 0.2738 BFGS: 52 17:10:02 -75.754288 0.2462 BFGS: 53 17:10:02 -75.764771 0.2493 BFGS: 54 17:10:02 -75.774843 0.2538 BFGS: 55 17:10:02 -75.784848 0.2309 BFGS: 56 17:10:02 -75.795681 0.2521 BFGS: 57 17:10:02 -75.806258 0.2545 BFGS: 58 17:10:03 -75.818668 0.2945 BFGS: 59 17:10:03 -75.828140 0.3006 BFGS: 60 17:10:03 -75.837285 0.4108 BFGS: 61 17:10:03 -75.847716 0.4728 BFGS: 62 17:10:03 -75.863521 0.3793 BFGS: 63 17:10:03 -75.878499 0.3596 BFGS: 64 17:10:03 -75.895296 0.4545 BFGS: 65 17:10:03 -75.917462 0.3220 BFGS: 66 17:10:03 -75.932320 0.2754 BFGS: 67 17:10:03 -75.942887 0.2452 BFGS: 68 17:10:03 -75.948763 0.2175 BFGS: 69 17:10:03 -75.954501 0.1876 BFGS: 70 17:10:03 -75.958671 0.1524 BFGS: 71 17:10:03 -75.963144 0.1445 BFGS: 72 17:10:03 -75.966227 0.1259 BFGS: 73 17:10:03 -75.968992 0.0831 BFGS: 74 17:10:03 -75.970815 0.0803 BFGS: 75 17:10:03 -75.972569 0.0922 BFGS: 76 17:10:03 -75.974472 0.0887 BFGS: 77 17:10:03 -75.976649 0.0979 BFGS: 78 17:10:03 -75.978799 0.0869 BFGS: 79 17:10:03 -75.980552 0.0732 BFGS: 80 17:10:03 -75.981786 0.0739 BFGS: 81 17:10:04 -75.982803 0.0632 BFGS: 82 17:10:04 -75.983792 0.0660 BFGS: 83 17:10:04 -75.984662 0.0607 BFGS: 84 17:10:04 -75.985339 0.0478 BFGS: 85 17:10:04 -75.985924 0.0501 BFGS: 86 17:10:04 -75.986554 0.0614 BFGS: 87 17:10:04 -75.987225 0.0619 BFGS: 88 17:10:04 -75.987802 0.0564 BFGS: 89 17:10:04 -75.988258 0.0569 BFGS: 90 17:10:04 -75.988702 0.0510 BFGS: 91 17:10:04 -75.989202 0.0657 BFGS: 92 17:10:04 -75.989674 0.0511 BFGS: 93 17:10:04 -75.990015 0.0361 BFGS: 94 17:10:04 -75.990249 0.0407 BFGS: 95 17:10:04 -75.990447 0.0314 BFGS: 96 17:10:04 -75.990616 0.0335 BFGS: 97 17:10:05 -75.990733 0.0269 BFGS: 98 17:10:05 -75.990813 0.0181 BFGS: 99 17:10:05 -75.990879 0.0161 BFGS: 100 17:10:05 -75.990934 0.0158 BFGS: 101 17:10:05 -75.990976 0.0145 BFGS: 102 17:10:05 -75.991010 0.0126 BFGS: 103 17:10:05 -75.991042 0.0141 BFGS: 104 17:10:05 -75.991069 0.0109 BFGS: 105 17:10:05 -75.991087 0.0083 BFGS: 106 17:10:05 -75.991099 0.0078 BFGS: 107 17:10:05 -75.991111 0.0080 BFGS: 108 17:10:05 -75.991123 0.0079 BFGS: 109 17:10:06 -75.991134 0.0064 BFGS: 110 17:10:06 -75.991143 0.0058 BFGS: 111 17:10:06 -75.991154 0.0070 BFGS: 112 17:10:06 -75.991168 0.0087 BFGS: 113 17:10:06 -75.991183 0.0076 BFGS: 114 17:10:06 -75.991195 0.0090 BFGS: 115 17:10:06 -75.991205 0.0085 BFGS: 116 17:10:06 -75.991216 0.0074 BFGS: 117 17:10:07 -75.991227 0.0074 BFGS: 118 17:10:07 -75.991235 0.0053 BFGS: 119 17:10:07 -75.991239 0.0038 BFGS: 120 17:10:07 -75.991241 0.0034 BFGS: 121 17:10:07 -75.991244 0.0031 BFGS: 122 17:10:07 -75.991246 0.0043 BFGS: 123 17:10:07 -75.991248 0.0037 BFGS: 124 17:10:08 -75.991249 0.0029 BFGS: 125 17:10:08 -75.991251 0.0031 BFGS: 126 17:10:08 -75.991252 0.0028 BFGS: 127 17:10:08 -75.991254 0.0031 BFGS: 128 17:10:08 -75.991255 0.0022 BFGS: 129 17:10:08 -75.991256 0.0023 BFGS: 130 17:10:08 -75.991257 0.0021 BFGS: 131 17:10:08 -75.991258 0.0019 BFGS: 132 17:10:08 -75.991258 0.0014 BFGS: 133 17:10:08 -75.991259 0.0016 BFGS: 134 17:10:08 -75.991259 0.0015 BFGS: 135 17:10:09 -75.991260 0.0017 BFGS: 136 17:10:09 -75.991261 0.0015 BFGS: 137 17:10:09 -75.991261 0.0015 BFGS: 138 17:10:09 -75.991261 0.0013 BFGS: 139 17:10:09 -75.991262 0.0012 BFGS: 140 17:10:09 -75.991262 0.0014 BFGS: 141 17:10:09 -75.991262 0.0014 BFGS: 142 17:10:10 -75.991263 0.0013 BFGS: 143 17:10:10 -75.991263 0.0009 BFGS: 144 17:10:10 -75.991263 0.0010 BFGS: 145 17:10:10 -75.991263 0.0010 BFGS: 146 17:10:10 -75.991263 0.0010 BFGS: 147 17:10:10 -75.991263 0.0008 BFGS: 148 17:10:11 -75.991264 0.0007 BFGS: 149 17:10:11 -75.991264 0.0008 BFGS: 150 17:10:11 -75.991264 0.0006 BFGS: 151 17:10:11 -75.991264 0.0004 BFGS: 152 17:10:12 -75.991264 0.0003 BFGS: 153 17:10:12 -75.991264 0.0004 BFGS: 154 17:10:12 -75.991264 0.0005 BFGS: 155 17:10:12 -75.991264 0.0003 BFGS: 156 17:10:12 -75.991264 0.0003 BFGS: 157 17:10:12 -75.991264 0.0002 BFGS: 158 17:10:13 -75.991264 0.0003 BFGS: 159 17:10:13 -75.991264 0.0002 BFGS: 160 17:10:13 -75.991264 0.0002 BFGS: 161 17:10:13 -75.991264 0.0002 BFGS: 162 17:10:13 -75.991264 0.0002 BFGS: 163 17:10:13 -75.991264 0.0001 BFGS: 164 17:10:13 -75.991264 0.0002 BFGS: 165 17:10:14 -75.991264 0.0002 BFGS: 166 17:10:14 -75.991264 0.0001 BFGS: 167 17:10:14 -75.991264 0.0001 BFGS: 168 17:10:14 -75.991264 0.0001 BFGS: 169 17:10:14 -75.991264 0.0001 BFGS: 170 17:10:14 -75.991264 0.0001 BFGS: 171 17:10:14 -75.991264 0.0001 BFGS: 172 17:10:14 -75.991264 0.0001 BFGS: 173 17:10:14 -75.991264 0.0001 BFGS: 174 17:10:14 -75.991264 0.0001 BFGS: 175 17:10:15 -75.991264 0.0001 BFGS: 176 17:10:15 -75.991264 0.0001 BFGS: 177 17:10:15 -75.991264 0.0001 BFGS: 178 17:10:15 -75.991264 0.0000 BFGS: 179 17:10:15 -75.991264 0.0001 BFGS: 180 17:10:15 -75.991264 0.0001 BFGS: 181 17:10:15 -75.991264 0.0000 BFGS: 182 17:10:15 -75.991264 0.0000 BFGS: 183 17:10:15 -75.991264 0.0000 BFGS: 184 17:10:15 -75.991264 0.0000 BFGS: 185 17:10:15 -75.991264 0.0000 BFGS: 186 17:10:16 -75.991264 0.0000 BFGS: 187 17:10:16 -75.991264 0.0000 BFGS: 188 17:10:16 -75.991264 0.0000 BFGS: 189 17:10:16 -75.991264 0.0000 BFGS: 190 17:10:16 -75.991264 0.0000 BFGS: 191 17:10:16 -75.991264 0.0000 BFGS: 192 17:10:16 -75.991264 0.0000 BFGS: 193 17:10:16 -75.991264 0.0000 BFGS: 194 17:10:16 -75.991264 0.0000 BFGS: 195 17:10:16 -75.991264 0.0000 BFGS: 196 17:10:16 -75.991264 0.0000 BFGS: 197 17:10:17 -75.991264 0.0000 BFGS: 198 17:10:17 -75.991264 0.0000 BFGS: 199 17:10:17 -75.991264 0.0000 BFGS: 200 17:10:17 -75.991264 0.0000 BFGS: 201 17:10:17 -75.991264 0.0000 BFGS: 202 17:10:17 -75.991264 0.0000 BFGS: 203 17:10:17 -75.991264 0.0000 BFGS: 204 17:10:17 -75.991264 0.0000 BFGS: 205 17:10:17 -75.991264 0.0000 BFGS: 206 17:10:17 -75.991264 0.0000 BFGS: 207 17:10:17 -75.991264 0.0000 BFGS: 208 17:10:17 -75.991264 0.0000 BFGS: 209 17:10:17 -75.991264 0.0000 BFGS: 210 17:10:17 -75.991264 0.0000 BFGS: 211 17:10:17 -75.991264 0.0000 BFGS: 212 17:10:17 -75.991264 0.0000 BFGS: 213 17:10:17 -75.991264 0.0000 BFGS: 214 17:10:17 -75.991264 0.0000 BFGS: 215 17:10:17 -75.991264 0.0000 BFGS: 216 17:10:18 -75.991264 0.0000 BFGS: 217 17:10:18 -75.991264 0.0000 BFGS: 218 17:10:18 -75.991264 0.0000 BFGS: 219 17:10:18 -75.991264 0.0000 BFGS: 220 17:10:18 -75.991264 0.0000 BFGS: 221 17:10:18 -75.991264 0.0000 BFGS: 222 17:10:18 -75.991264 0.0000 BFGS: 223 17:10:18 -75.991264 0.0000 BFGS: 224 17:10:18 -75.991264 0.0000 BFGS: 225 17:10:18 -75.991264 0.0000 BFGS: 226 17:10:19 -75.991264 0.0000 BFGS: 227 17:10:19 -75.991264 0.0000 BFGS: 228 17:10:19 -75.991264 0.0000 BFGS: 229 17:10:19 -75.991264 0.0000 BFGS: 230 17:10:19 -75.991264 0.0000 BFGS: 231 17:10:19 -75.991264 0.0000 BFGS: 232 17:10:19 -75.991264 0.0000 BFGS: 233 17:10:20 -75.991264 0.0000 BFGS: 234 17:10:20 -75.991264 0.0000 BFGS: 235 17:10:20 -75.991264 0.0000 BFGS: 236 17:10:20 -75.991264 0.0000 BFGS: 237 17:10:20 -75.991264 0.0000 BFGS: 238 17:10:20 -75.991264 0.0000 BFGS: 239 17:10:20 -75.991264 0.0000 BFGS: 240 17:10:20 -75.991264 0.0000 BFGS: 241 17:10:20 -75.991264 0.0000 BFGS: 242 17:10:20 -75.991264 0.0000 BFGS: 243 17:10:21 -75.991264 0.0000 BFGS: 244 17:10:21 -75.991264 0.0000 BFGS: 245 17:10:21 -75.991264 0.0000 BFGS: 246 17:10:21 -75.991264 0.0000 BFGS: 247 17:10:21 -75.991264 0.0000 BFGS: 248 17:10:21 -75.991264 0.0000 BFGS: 249 17:10:22 -75.991264 0.0000 BFGS: 250 17:10:22 -75.991264 0.0000 BFGS: 251 17:10:22 -75.991264 0.0000 BFGS: 252 17:10:22 -75.991264 0.0000 BFGS: 253 17:10:23 -75.991264 0.0000 BFGS: 254 17:10:23 -75.991264 0.0000 BFGS: 255 17:10:23 -75.991264 0.0000 BFGS: 256 17:10:23 -75.991264 0.0000 BFGS: 257 17:10:24 -75.991264 0.0000 BFGS: 258 17:10:24 -75.991264 0.0000 BFGS: 259 17:10:24 -75.991264 0.0000 BFGS: 260 17:10:24 -75.991264 0.0000 BFGS: 261 17:10:25 -75.991264 0.0000 BFGS: 262 17:10:25 -75.991264 0.0000 BFGS: 263 17:10:25 -75.991264 0.0000 BFGS: 264 17:10:25 -75.991264 0.0000 BFGS: 265 17:10:25 -75.991264 0.0000 BFGS: 266 17:10:26 -75.991264 0.0000 BFGS: 267 17:10:26 -75.991264 0.0000 BFGS: 268 17:10:26 -75.991264 0.0000 BFGS: 269 17:10:27 -75.991264 0.0000 BFGS: 270 17:10:27 -75.991264 0.0000 BFGS: 271 17:10:27 -75.991264 0.0000 BFGS: 272 17:10:27 -75.991264 0.0000 BFGS: 273 17:10:28 -75.991264 0.0000 BFGS: 274 17:10:28 -75.991264 0.0000 BFGS: 275 17:10:28 -75.991264 0.0000 BFGS: 276 17:10:28 -75.991264 0.0000 BFGS: 277 17:10:28 -75.991264 0.0000 BFGS: 278 17:10:29 -75.991264 0.0000 BFGS: 279 17:10:29 -75.991264 0.0000 BFGS: 280 17:10:29 -75.991264 0.0000 BFGS: 281 17:10:29 -75.991264 0.0000 BFGS: 282 17:10:29 -75.991264 0.0000 BFGS: 283 17:10:30 -75.991264 0.0000 BFGS: 284 17:10:30 -75.991264 0.0000 BFGS: 285 17:10:30 -75.991264 0.0000 BFGS: 286 17:10:30 -75.991264 0.0000 BFGS: 287 17:10:30 -75.991264 0.0000 BFGS: 288 17:10:31 -75.991264 0.0000 BFGS: 289 17:10:31 -75.991264 0.0000 BFGS: 290 17:10:31 -75.991264 0.0000 BFGS: 291 17:10:31 -75.991264 0.0000 BFGS: 292 17:10:31 -75.991264 0.0000 BFGS: 293 17:10:31 -75.991264 0.0000 BFGS: 294 17:10:31 -75.991264 0.0000 BFGS: 295 17:10:32 -75.991264 0.0000 BFGS: 296 17:10:32 -75.991264 0.0000 BFGS: 297 17:10:32 -75.991264 0.0000 BFGS: 298 17:10:32 -75.991264 0.0000 BFGS: 299 17:10:32 -75.991264 0.0000 BFGS: 300 17:10:32 -75.991264 0.0000 BFGS: 301 17:10:32 -75.991264 0.0000 BFGS: 302 17:10:33 -75.991264 0.0000 BFGS: 303 17:10:33 -75.991264 0.0000 BFGS: 304 17:10:33 -75.991264 0.0000 BFGS: 305 17:10:33 -75.991264 0.0000 BFGS: 306 17:10:33 -75.991264 0.0000 BFGS: 307 17:10:33 -75.991264 0.0000 BFGS: 308 17:10:33 -75.991264 0.0000 BFGS: 309 17:10:33 -75.991264 0.0000 BFGS: 310 17:10:33 -75.991264 0.0000 BFGS: 311 17:10:34 -75.991264 0.0000 BFGS: 312 17:10:34 -75.991264 0.0000 BFGS: 313 17:10:34 -75.991264 0.0000 BFGS: 314 17:10:34 -75.991264 0.0000 BFGS: 315 17:10:34 -75.991264 0.0000 BFGS: 316 17:10:34 -75.991264 0.0000 BFGS: 317 17:10:34 -75.991264 0.0000 BFGS: 318 17:10:34 -75.991264 0.0000 BFGS: 319 17:10:34 -75.991264 0.0000 BFGS: 320 17:10:34 -75.991264 0.0000 BFGS: 321 17:10:34 -75.991264 0.0000 BFGS: 322 17:10:34 -75.991264 0.0000 BFGS: 323 17:10:34 -75.991264 0.0000 BFGS: 324 17:10:34 -75.991264 0.0000 BFGS: 325 17:10:34 -75.991264 0.0000 BFGS: 326 17:10:34 -75.991264 0.0000 BFGS: 327 17:10:34 -75.991264 0.0000 BFGS: 328 17:10:35 -75.991264 0.0000 BFGS: 329 17:10:35 -75.991264 0.0000 BFGS: 330 17:10:35 -75.991264 0.0000 BFGS: 331 17:10:35 -75.991264 0.0000 BFGS: 332 17:10:35 -75.991264 0.0000 BFGS: 333 17:10:35 -75.991264 0.0000 BFGS: 334 17:10:35 -75.991264 0.0000 BFGS: 335 17:10:35 -75.991264 0.0000 BFGS: 336 17:10:35 -75.991264 0.0000 BFGS: 337 17:10:35 -75.991264 0.0000 BFGS: 338 17:10:35 -75.991264 0.0000 BFGS: 339 17:10:35 -75.991264 0.0000 BFGS: 340 17:10:35 -75.991264 0.0000 BFGS: 341 17:10:35 -75.991264 0.0000 BFGS: 342 17:10:35 -75.991264 0.0000 BFGS: 343 17:10:35 -75.991264 0.0000 BFGS: 344 17:10:35 -75.991264 0.0000 BFGS: 345 17:10:35 -75.991264 0.0000 BFGS: 346 17:10:36 -75.991264 0.0000 BFGS: 347 17:10:36 -75.991264 0.0000 BFGS: 348 17:10:36 -75.991264 0.0000 BFGS: 349 17:10:36 -75.991264 0.0000 BFGS: 350 17:10:36 -75.991264 0.0000 BFGS: 351 17:10:36 -75.991264 0.0000 BFGS: 352 17:10:36 -75.991264 0.0000 BFGS: 353 17:10:36 -75.991264 0.0000 BFGS: 354 17:10:36 -75.991264 0.0000 BFGS: 355 17:10:36 -75.991264 0.0000 BFGS: 356 17:10:36 -75.991264 0.0000 BFGS: 357 17:10:36 -75.991264 0.0000 BFGS: 358 17:10:36 -75.991264 0.0000 BFGS: 359 17:10:37 -75.991264 0.0000 BFGS: 360 17:10:37 -75.991264 0.0000 BFGS: 361 17:10:37 -75.991264 0.0000 BFGS: 362 17:10:37 -75.991264 0.0000 BFGS: 363 17:10:37 -75.991264 0.0000 BFGS: 364 17:10:37 -75.991264 0.0000 BFGS: 365 17:10:37 -75.991264 0.0000 BFGS: 366 17:10:37 -75.991264 0.0000 BFGS: 367 17:10:37 -75.991264 0.0000 BFGS: 368 17:10:37 -75.991264 0.0000 BFGS: 369 17:10:38 -75.991264 0.0000 BFGS: 370 17:10:38 -75.991264 0.0000 BFGS: 371 17:10:38 -75.991264 0.0000 BFGS: 372 17:10:38 -75.991264 0.0000 BFGS: 373 17:10:38 -75.991264 0.0000 BFGS: 374 17:10:38 -75.991264 0.0000 BFGS: 375 17:10:38 -75.991264 0.0000 BFGS: 376 17:10:38 -75.991264 0.0000 BFGS: 377 17:10:38 -75.991264 0.0000 BFGS: 378 17:10:38 -75.991264 0.0000 BFGS: 379 17:10:38 -75.991264 0.0000 BFGS: 380 17:10:38 -75.991264 0.0000 BFGS: 381 17:10:38 -75.991264 0.0000 BFGS: 382 17:10:38 -75.991264 0.0000 BFGS: 383 17:10:38 -75.991264 0.0000 BFGS: 384 17:10:38 -75.991264 0.0000 BFGS: 385 17:10:38 -75.991264 0.0000 BFGS: 386 17:10:38 -75.991264 0.0000 BFGS: 387 17:10:38 -75.991264 0.0000 BFGS: 388 17:10:39 -75.991264 0.0000 BFGS: 389 17:10:39 -75.991264 0.0000 BFGS: 390 17:10:39 -75.991264 0.0000 BFGS: 391 17:10:39 -75.991264 0.0000 BFGS: 392 17:10:39 -75.991264 0.0000 BFGS: 393 17:10:39 -75.991264 0.0000 BFGS: 394 17:10:39 -75.991264 0.0000 BFGS: 395 17:10:39 -75.991264 0.0000 BFGS: 396 17:10:39 -75.991264 0.0000 BFGS: 397 17:10:39 -75.991264 0.0000 BFGS: 398 17:10:39 -75.991264 0.0000 BFGS: 399 17:10:39 -75.991264 0.0000 BFGS: 400 17:10:39 -75.991264 0.0000 BFGS: 401 17:10:39 -75.991264 0.0000 BFGS: 402 17:10:39 -75.991264 0.0000 BFGS: 403 17:10:40 -75.991264 0.0000 BFGS: 404 17:10:40 -75.991264 0.0000 BFGS: 405 17:10:40 -75.991264 0.0000 BFGS: 406 17:10:40 -75.991264 0.0000 BFGS: 407 17:10:40 -75.991264 0.0000 BFGS: 408 17:10:40 -75.991264 0.0000 BFGS: 409 17:10:40 -75.991264 0.0000 BFGS: 410 17:10:40 -75.991264 0.0000 BFGS: 411 17:10:40 -75.991264 0.0000 BFGS: 412 17:10:40 -75.991264 0.0000 BFGS: 413 17:10:40 -75.991264 0.0000 Minimization converged after 413 steps. Maximum force component: 6.6630788565158615e-09 eV/Angstrom Maximum stress component: 2.715133539563547e-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 = [[0.50624875 0.4977635 0.98827528] [0.61929977 0.61744653 0.42056049] [0.1320769 0.90302631 0.52524714] [0.38182123 0.38056704 0.56766315] [0.86739528 0.09479256 0.47760174] [0.18945685 0.37311094 0.17738996] [0.63638524 0.10604469 0.77366613] [0.81041968 0.62463312 0.81768193] [0.36310745 0.89225731 0.22928441] [0.83135386 0.33158582 0.10657143] [0.28721755 0.12071886 0.86105096] [0.15282638 0.68678209 0.92816268] [0.71208426 0.87633538 0.13629112] [0.54930543 0.19032469 0.25562236] [0.05270534 0.38751801 0.68167677] [0.44711811 0.79888814 0.73989218] [0.95355339 0.61952008 0.32197827] [0.99771404 0.00520329 0.00255814] [0.29057518 0.62888887 0.36985049] [0.80035483 0.8513094 0.60686181] [0.72047863 0.36452243 0.61670705] [0.19850187 0.14876094 0.39640652]] cellpar = Cell([[7.944715280985774, 0.14581431696411457, -0.14926366931645557], [0.24998766810176268, 8.113076480295765, 0.48295121577164096], [-0.27229179285809646, -0.549506987280781, 5.389604432056972]]) forces = [[-3.05284829e-10 -4.88320296e-10 -6.55057462e-10] [ 5.41451528e-10 1.43905386e-10 -2.37723597e-10] [ 1.10886828e-09 1.32246867e-09 -1.09385932e-09] [ 1.72242065e-09 -2.74058551e-09 -1.02966450e-09] [-4.53613327e-10 -7.79084108e-10 -6.51170375e-11] [ 1.94788351e-09 -1.84154576e-09 7.64701950e-10] [-1.61297850e-09 -1.23907776e-09 -2.82943935e-09] [-1.82514789e-09 5.48763664e-10 1.49441648e-09] [ 5.48280227e-10 -1.35096569e-09 -1.20798219e-09] [-2.13718885e-10 5.31183099e-10 -2.15108263e-09] [ 1.95065205e-09 -1.39876068e-09 -3.31048065e-09] [-6.66307886e-09 6.12442439e-09 3.72874641e-09] [ 1.50397309e-09 4.64204039e-10 2.18977705e-09] [-4.29630753e-10 2.04136290e-09 -4.57292624e-09] [ 1.14984731e-09 -1.06372028e-09 5.78316846e-09] [-1.13829640e-09 -3.06222464e-09 1.36959193e-09] [ 6.01481879e-10 -2.59348534e-09 4.58795211e-09] [-2.28278768e-10 6.33441358e-09 -2.49128302e-09] [-6.55258391e-10 -7.76896233e-10 1.68034469e-10] [ 2.09930976e-09 -7.92241070e-10 3.88931907e-10] [ 8.35746292e-10 -3.17972006e-10 -1.79461530e-10] [-4.84627409e-10 9.34153789e-10 -6.51243146e-10]] stress = [-1.05240978e-10 1.44288386e-11 -1.71715552e-11 2.71513354e-10 -4.33947329e-11 -1.15570926e-10] energy per atom = -3.454148361328784 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0