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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 11:37:46 -73.571499 1.643044 BFGS: 1 11:37:47 -73.774563 1.813636 BFGS: 2 11:37:47 -74.037953 0.822753 BFGS: 3 11:37:47 -74.218295 0.935529 BFGS: 4 11:37:47 -74.317329 0.532297 BFGS: 5 11:37:47 -74.356622 0.526639 BFGS: 6 11:37:47 -74.466503 0.467159 BFGS: 7 11:37:47 -74.545655 0.459313 BFGS: 8 11:37:47 -74.601111 0.455820 BFGS: 9 11:37:47 -74.641182 0.435586 BFGS: 10 11:37:47 -74.687636 0.506523 BFGS: 11 11:37:47 -74.751390 0.549731 BFGS: 12 11:37:47 -74.797466 0.403583 BFGS: 13 11:37:47 -74.834457 0.391979 BFGS: 14 11:37:47 -74.874886 0.434620 BFGS: 15 11:37:47 -74.913318 0.378039 BFGS: 16 11:37:47 -74.950228 0.452329 BFGS: 17 11:37:47 -74.983653 0.403535 BFGS: 18 11:37:47 -75.015693 0.421657 BFGS: 19 11:37:47 -75.049018 0.390394 BFGS: 20 11:37:47 -75.082108 0.378181 BFGS: 21 11:37:47 -75.113549 0.353042 BFGS: 22 11:37:47 -75.140413 0.345812 BFGS: 23 11:37:48 -75.166143 0.377482 BFGS: 24 11:37:48 -75.190198 0.461213 BFGS: 25 11:37:48 -75.220409 0.453726 BFGS: 26 11:37:48 -75.248670 0.369774 BFGS: 27 11:37:48 -75.286433 0.328730 BFGS: 28 11:37:48 -75.309117 0.409952 BFGS: 29 11:37:48 -75.335315 0.382195 BFGS: 30 11:37:48 -75.363166 0.400748 BFGS: 31 11:37:48 -75.389039 0.425623 BFGS: 32 11:37:48 -75.411022 0.669988 BFGS: 33 11:37:48 -75.432180 0.846811 BFGS: 34 11:37:48 -75.453574 0.795460 BFGS: 35 11:37:48 -75.484666 0.634535 BFGS: 36 11:37:48 -75.508588 0.503590 BFGS: 37 11:37:48 -75.537948 0.396652 BFGS: 38 11:37:49 -75.561474 0.337689 BFGS: 39 11:37:49 -75.582415 0.330981 BFGS: 40 11:37:49 -75.601352 0.344748 BFGS: 41 11:37:49 -75.618598 0.291466 BFGS: 42 11:37:49 -75.632553 0.245928 BFGS: 43 11:37:49 -75.644402 0.229749 BFGS: 44 11:37:50 -75.656128 0.240261 BFGS: 45 11:37:50 -75.668468 0.265981 BFGS: 46 11:37:50 -75.681147 0.282299 BFGS: 47 11:37:51 -75.692141 0.241244 BFGS: 48 11:37:51 -75.704314 0.283750 BFGS: 49 11:37:51 -75.717848 0.317283 BFGS: 50 11:37:51 -75.730962 0.303114 BFGS: 51 11:37:52 -75.743098 0.273766 BFGS: 52 11:37:52 -75.754288 0.246153 BFGS: 53 11:37:52 -75.764771 0.249349 BFGS: 54 11:37:53 -75.774843 0.253763 BFGS: 55 11:37:53 -75.784848 0.230875 BFGS: 56 11:37:53 -75.795681 0.252089 BFGS: 57 11:37:53 -75.806258 0.254461 BFGS: 58 11:37:54 -75.818668 0.294457 BFGS: 59 11:37:54 -75.828140 0.300584 BFGS: 60 11:37:54 -75.837285 0.410772 BFGS: 61 11:37:55 -75.847716 0.472772 BFGS: 62 11:37:55 -75.863521 0.379282 BFGS: 63 11:37:55 -75.878499 0.359639 BFGS: 64 11:37:55 -75.895296 0.454509 BFGS: 65 11:37:56 -75.917462 0.322024 BFGS: 66 11:37:56 -75.932320 0.275372 BFGS: 67 11:37:56 -75.942887 0.245152 BFGS: 68 11:37:57 -75.948763 0.217513 BFGS: 69 11:37:57 -75.954501 0.187609 BFGS: 70 11:37:57 -75.958671 0.152380 BFGS: 71 11:37:58 -75.963144 0.144506 BFGS: 72 11:37:58 -75.966227 0.125945 BFGS: 73 11:37:58 -75.968992 0.083105 BFGS: 74 11:37:59 -75.970815 0.080262 BFGS: 75 11:37:59 -75.972569 0.092202 BFGS: 76 11:37:59 -75.974472 0.088701 BFGS: 77 11:38:00 -75.976649 0.097927 BFGS: 78 11:38:00 -75.978799 0.086929 BFGS: 79 11:38:00 -75.980552 0.073187 BFGS: 80 11:38:00 -75.981786 0.073858 BFGS: 81 11:38:00 -75.982803 0.063155 BFGS: 82 11:38:01 -75.983792 0.066045 BFGS: 83 11:38:01 -75.984662 0.060730 BFGS: 84 11:38:01 -75.985339 0.047824 BFGS: 85 11:38:01 -75.985924 0.050104 BFGS: 86 11:38:02 -75.986554 0.061428 BFGS: 87 11:38:02 -75.987225 0.061948 BFGS: 88 11:38:03 -75.987802 0.056394 BFGS: 89 11:38:03 -75.988258 0.056927 BFGS: 90 11:38:03 -75.988702 0.051040 BFGS: 91 11:38:03 -75.989202 0.065723 BFGS: 92 11:38:04 -75.989674 0.051076 BFGS: 93 11:38:04 -75.990015 0.036134 BFGS: 94 11:38:05 -75.990249 0.040652 BFGS: 95 11:38:05 -75.990447 0.031391 BFGS: 96 11:38:06 -75.990616 0.033502 BFGS: 97 11:38:06 -75.990733 0.026906 BFGS: 98 11:38:06 -75.990813 0.018063 BFGS: 99 11:38:07 -75.990879 0.016094 BFGS: 100 11:38:07 -75.990934 0.015803 BFGS: 101 11:38:07 -75.990976 0.014467 BFGS: 102 11:38:08 -75.991010 0.012634 BFGS: 103 11:38:08 -75.991042 0.014132 BFGS: 104 11:38:08 -75.991069 0.010864 BFGS: 105 11:38:09 -75.991087 0.008333 BFGS: 106 11:38:09 -75.991099 0.007800 BFGS: 107 11:38:09 -75.991111 0.007964 BFGS: 108 11:38:10 -75.991123 0.007927 BFGS: 109 11:38:10 -75.991134 0.006404 BFGS: 110 11:38:11 -75.991143 0.005809 BFGS: 111 11:38:11 -75.991154 0.006950 BFGS: 112 11:38:12 -75.991168 0.008720 BFGS: 113 11:38:12 -75.991183 0.007650 BFGS: 114 11:38:13 -75.991195 0.008985 BFGS: 115 11:38:13 -75.991205 0.008478 BFGS: 116 11:38:13 -75.991216 0.007432 BFGS: 117 11:38:14 -75.991227 0.007402 BFGS: 118 11:38:14 -75.991235 0.005284 BFGS: 119 11:38:14 -75.991239 0.003755 BFGS: 120 11:38:15 -75.991241 0.003355 BFGS: 121 11:38:15 -75.991244 0.003146 BFGS: 122 11:38:15 -75.991246 0.004284 BFGS: 123 11:38:15 -75.991248 0.003705 BFGS: 124 11:38:16 -75.991249 0.002879 BFGS: 125 11:38:16 -75.991251 0.003088 BFGS: 126 11:38:16 -75.991252 0.002799 BFGS: 127 11:38:16 -75.991254 0.003089 BFGS: 128 11:38:17 -75.991255 0.002180 BFGS: 129 11:38:17 -75.991256 0.002340 BFGS: 130 11:38:17 -75.991257 0.002122 BFGS: 131 11:38:18 -75.991258 0.001883 BFGS: 132 11:38:18 -75.991258 0.001354 BFGS: 133 11:38:18 -75.991259 0.001623 BFGS: 134 11:38:19 -75.991259 0.001483 BFGS: 135 11:38:19 -75.991260 0.001733 BFGS: 136 11:38:19 -75.991261 0.001480 BFGS: 137 11:38:19 -75.991261 0.001515 BFGS: 138 11:38:20 -75.991261 0.001251 BFGS: 139 11:38:20 -75.991262 0.001152 BFGS: 140 11:38:20 -75.991262 0.001434 BFGS: 141 11:38:21 -75.991262 0.001355 BFGS: 142 11:38:21 -75.991263 0.001263 BFGS: 143 11:38:21 -75.991263 0.000904 BFGS: 144 11:38:21 -75.991263 0.000952 BFGS: 145 11:38:22 -75.991263 0.000986 BFGS: 146 11:38:22 -75.991263 0.001036 BFGS: 147 11:38:22 -75.991263 0.000812 BFGS: 148 11:38:22 -75.991264 0.000684 BFGS: 149 11:38:23 -75.991264 0.000798 BFGS: 150 11:38:23 -75.991264 0.000613 BFGS: 151 11:38:23 -75.991264 0.000366 BFGS: 152 11:38:24 -75.991264 0.000313 BFGS: 153 11:38:24 -75.991264 0.000427 BFGS: 154 11:38:24 -75.991264 0.000451 BFGS: 155 11:38:25 -75.991264 0.000318 BFGS: 156 11:38:25 -75.991264 0.000263 BFGS: 157 11:38:25 -75.991264 0.000239 BFGS: 158 11:38:25 -75.991264 0.000294 BFGS: 159 11:38:26 -75.991264 0.000223 BFGS: 160 11:38:26 -75.991264 0.000211 BFGS: 161 11:38:26 -75.991264 0.000221 BFGS: 162 11:38:27 -75.991264 0.000162 BFGS: 163 11:38:27 -75.991264 0.000125 BFGS: 164 11:38:27 -75.991264 0.000150 BFGS: 165 11:38:27 -75.991264 0.000164 BFGS: 166 11:38:28 -75.991264 0.000137 BFGS: 167 11:38:28 -75.991264 0.000111 BFGS: 168 11:38:28 -75.991264 0.000085 BFGS: 169 11:38:29 -75.991264 0.000110 BFGS: 170 11:38:29 -75.991264 0.000106 BFGS: 171 11:38:29 -75.991264 0.000093 BFGS: 172 11:38:29 -75.991264 0.000068 BFGS: 173 11:38:30 -75.991264 0.000063 BFGS: 174 11:38:30 -75.991264 0.000068 BFGS: 175 11:38:30 -75.991264 0.000095 BFGS: 176 11:38:31 -75.991264 0.000076 BFGS: 177 11:38:31 -75.991264 0.000053 BFGS: 178 11:38:31 -75.991264 0.000048 BFGS: 179 11:38:32 -75.991264 0.000061 BFGS: 180 11:38:32 -75.991264 0.000067 BFGS: 181 11:38:32 -75.991264 0.000037 BFGS: 182 11:38:32 -75.991264 0.000028 BFGS: 183 11:38:33 -75.991264 0.000027 BFGS: 184 11:38:33 -75.991264 0.000025 BFGS: 185 11:38:33 -75.991264 0.000019 BFGS: 186 11:38:33 -75.991264 0.000018 BFGS: 187 11:38:34 -75.991264 0.000014 BFGS: 188 11:38:34 -75.991264 0.000011 BFGS: 189 11:38:34 -75.991264 0.000010 BFGS: 190 11:38:34 -75.991264 0.000007 BFGS: 191 11:38:34 -75.991264 0.000008 BFGS: 192 11:38:34 -75.991264 0.000009 BFGS: 193 11:38:35 -75.991264 0.000006 BFGS: 194 11:38:35 -75.991264 0.000004 BFGS: 195 11:38:35 -75.991264 0.000003 BFGS: 196 11:38:35 -75.991264 0.000004 BFGS: 197 11:38:36 -75.991264 0.000005 BFGS: 198 11:38:36 -75.991264 0.000004 BFGS: 199 11:38:36 -75.991264 0.000004 BFGS: 200 11:38:36 -75.991264 0.000004 BFGS: 201 11:38:37 -75.991264 0.000004 BFGS: 202 11:38:37 -75.991264 0.000004 BFGS: 203 11:38:37 -75.991264 0.000003 BFGS: 204 11:38:37 -75.991264 0.000004 BFGS: 205 11:38:38 -75.991264 0.000003 BFGS: 206 11:38:38 -75.991264 0.000003 BFGS: 207 11:38:38 -75.991264 0.000002 BFGS: 208 11:38:38 -75.991264 0.000001 BFGS: 209 11:38:39 -75.991264 0.000001 BFGS: 210 11:38:39 -75.991264 0.000001 BFGS: 211 11:38:39 -75.991264 0.000001 BFGS: 212 11:38:40 -75.991264 0.000001 BFGS: 213 11:38:40 -75.991264 0.000001 BFGS: 214 11:38:40 -75.991264 0.000001 BFGS: 215 11:38:41 -75.991264 0.000001 BFGS: 216 11:38:41 -75.991264 0.000001 BFGS: 217 11:38:41 -75.991264 0.000000 BFGS: 218 11:38:41 -75.991264 0.000000 BFGS: 219 11:38:42 -75.991264 0.000000 BFGS: 220 11:38:42 -75.991264 0.000000 BFGS: 221 11:38:42 -75.991264 0.000000 BFGS: 222 11:38:42 -75.991264 0.000000 BFGS: 223 11:38:43 -75.991264 0.000000 BFGS: 224 11:38:43 -75.991264 0.000000 BFGS: 225 11:38:43 -75.991264 0.000000 BFGS: 226 11:38:43 -75.991264 0.000000 BFGS: 227 11:38:44 -75.991264 0.000000 BFGS: 228 11:38:44 -75.991264 0.000000 BFGS: 229 11:38:44 -75.991264 0.000000 BFGS: 230 11:38:44 -75.991264 0.000000 BFGS: 231 11:38:45 -75.991264 0.000000 BFGS: 232 11:38:45 -75.991264 0.000000 BFGS: 233 11:38:45 -75.991264 0.000000 BFGS: 234 11:38:46 -75.991264 0.000000 BFGS: 235 11:38:46 -75.991264 0.000000 BFGS: 236 11:38:46 -75.991264 0.000000 BFGS: 237 11:38:46 -75.991264 0.000000 BFGS: 238 11:38:47 -75.991264 0.000000 BFGS: 239 11:38:47 -75.991264 0.000000 BFGS: 240 11:38:47 -75.991264 0.000000 BFGS: 241 11:38:47 -75.991264 0.000000 BFGS: 242 11:38:47 -75.991264 0.000000 BFGS: 243 11:38:48 -75.991264 0.000000 BFGS: 244 11:38:48 -75.991264 0.000000 BFGS: 245 11:38:48 -75.991264 0.000000 BFGS: 246 11:38:48 -75.991264 0.000000 BFGS: 247 11:38:49 -75.991264 0.000000 BFGS: 248 11:38:49 -75.991264 0.000000 BFGS: 249 11:38:49 -75.991264 0.000000 BFGS: 250 11:38:49 -75.991264 0.000000 BFGS: 251 11:38:50 -75.991264 0.000000 BFGS: 252 11:38:50 -75.991264 0.000000 BFGS: 253 11:38:50 -75.991264 0.000000 BFGS: 254 11:38:51 -75.991264 0.000000 BFGS: 255 11:38:51 -75.991264 0.000000 BFGS: 256 11:38:51 -75.991264 0.000000 BFGS: 257 11:38:51 -75.991264 0.000000 BFGS: 258 11:38:52 -75.991264 0.000000 BFGS: 259 11:38:52 -75.991264 0.000000 BFGS: 260 11:38:52 -75.991264 0.000000 BFGS: 261 11:38:52 -75.991264 0.000000 BFGS: 262 11:38:53 -75.991264 0.000000 BFGS: 263 11:38:53 -75.991264 0.000000 BFGS: 264 11:38:53 -75.991264 0.000000 BFGS: 265 11:38:54 -75.991264 0.000000 BFGS: 266 11:38:54 -75.991264 0.000000 BFGS: 267 11:38:54 -75.991264 0.000000 BFGS: 268 11:38:54 -75.991264 0.000000 BFGS: 269 11:38:55 -75.991264 0.000000 BFGS: 270 11:38:55 -75.991264 0.000000 BFGS: 271 11:38:55 -75.991264 0.000000 BFGS: 272 11:38:55 -75.991264 0.000000 BFGS: 273 11:38:55 -75.991264 0.000000 BFGS: 274 11:38:55 -75.991264 0.000000 BFGS: 275 11:38:55 -75.991264 0.000000 BFGS: 276 11:38:56 -75.991264 0.000000 BFGS: 277 11:38:56 -75.991264 0.000000 BFGS: 278 11:38:56 -75.991264 0.000000 BFGS: 279 11:38:56 -75.991264 0.000000 BFGS: 280 11:38:57 -75.991264 0.000000 BFGS: 281 11:38:57 -75.991264 0.000000 BFGS: 282 11:38:57 -75.991264 0.000000 BFGS: 283 11:38:58 -75.991264 0.000000 BFGS: 284 11:38:58 -75.991264 0.000000 BFGS: 285 11:38:58 -75.991264 0.000000 BFGS: 286 11:38:58 -75.991264 0.000000 BFGS: 287 11:38:59 -75.991264 0.000000 BFGS: 288 11:38:59 -75.991264 0.000000 BFGS: 289 11:38:59 -75.991264 0.000000 BFGS: 290 11:38:59 -75.991264 0.000000 BFGS: 291 11:39:00 -75.991264 0.000000 BFGS: 292 11:39:00 -75.991264 0.000000 BFGS: 293 11:39:00 -75.991264 0.000000 BFGS: 294 11:39:00 -75.991264 0.000000 BFGS: 295 11:39:00 -75.991264 0.000000 BFGS: 296 11:39:00 -75.991264 0.000000 BFGS: 297 11:39:00 -75.991264 0.000000 BFGS: 298 11:39:00 -75.991264 0.000000 BFGS: 299 11:39:00 -75.991264 0.000000 BFGS: 300 11:39:00 -75.991264 0.000000 BFGS: 301 11:39:00 -75.991264 0.000000 BFGS: 302 11:39:00 -75.991264 0.000000 BFGS: 303 11:39:00 -75.991264 0.000000 BFGS: 304 11:39:01 -75.991264 0.000000 BFGS: 305 11:39:01 -75.991264 0.000000 BFGS: 306 11:39:01 -75.991264 0.000000 BFGS: 307 11:39:01 -75.991264 0.000000 BFGS: 308 11:39:01 -75.991264 0.000000 BFGS: 309 11:39:01 -75.991264 0.000000 BFGS: 310 11:39:01 -75.991264 0.000000 BFGS: 311 11:39:01 -75.991264 0.000000 BFGS: 312 11:39:01 -75.991264 0.000000 BFGS: 313 11:39:01 -75.991264 0.000000 BFGS: 314 11:39:01 -75.991264 0.000000 BFGS: 315 11:39:01 -75.991264 0.000000 BFGS: 316 11:39:01 -75.991264 0.000000 BFGS: 317 11:39:01 -75.991264 0.000000 BFGS: 318 11:39:01 -75.991264 0.000000 BFGS: 319 11:39:01 -75.991264 0.000000 BFGS: 320 11:39:01 -75.991264 0.000000 BFGS: 321 11:39:01 -75.991264 0.000000 BFGS: 322 11:39:01 -75.991264 0.000000 BFGS: 323 11:39:01 -75.991264 0.000000 BFGS: 324 11:39:01 -75.991264 0.000000 BFGS: 325 11:39:02 -75.991264 0.000000 BFGS: 326 11:39:02 -75.991264 0.000000 BFGS: 327 11:39:02 -75.991264 0.000000 BFGS: 328 11:39:02 -75.991264 0.000000 BFGS: 329 11:39:02 -75.991264 0.000000 BFGS: 330 11:39:02 -75.991264 0.000000 BFGS: 331 11:39:02 -75.991264 0.000000 BFGS: 332 11:39:02 -75.991264 0.000000 BFGS: 333 11:39:02 -75.991264 0.000000 BFGS: 334 11:39:02 -75.991264 0.000000 BFGS: 335 11:39:02 -75.991264 0.000000 BFGS: 336 11:39:02 -75.991264 0.000000 BFGS: 337 11:39:02 -75.991264 0.000000 BFGS: 338 11:39:02 -75.991264 0.000000 BFGS: 339 11:39:02 -75.991264 0.000000 BFGS: 340 11:39:02 -75.991264 0.000000 BFGS: 341 11:39:03 -75.991264 0.000000 BFGS: 342 11:39:03 -75.991264 0.000000 BFGS: 343 11:39:03 -75.991264 0.000000 BFGS: 344 11:39:03 -75.991264 0.000000 BFGS: 345 11:39:03 -75.991264 0.000000 BFGS: 346 11:39:04 -75.991264 0.000000 BFGS: 347 11:39:04 -75.991264 0.000000 BFGS: 348 11:39:04 -75.991264 0.000000 BFGS: 349 11:39:04 -75.991264 0.000000 BFGS: 350 11:39:04 -75.991264 0.000000 BFGS: 351 11:39:04 -75.991264 0.000000 BFGS: 352 11:39:04 -75.991264 0.000000 BFGS: 353 11:39:04 -75.991264 0.000000 BFGS: 354 11:39:04 -75.991264 0.000000 BFGS: 355 11:39:04 -75.991264 0.000000 BFGS: 356 11:39:05 -75.991264 0.000000 BFGS: 357 11:39:05 -75.991264 0.000000 BFGS: 358 11:39:05 -75.991264 0.000000 BFGS: 359 11:39:05 -75.991264 0.000000 BFGS: 360 11:39:06 -75.991264 0.000000 BFGS: 361 11:39:06 -75.991264 0.000000 BFGS: 362 11:39:06 -75.991264 0.000000 BFGS: 363 11:39:06 -75.991264 0.000000 BFGS: 364 11:39:07 -75.991264 0.000000 BFGS: 365 11:39:07 -75.991264 0.000000 BFGS: 366 11:39:07 -75.991264 0.000000 BFGS: 367 11:39:07 -75.991264 0.000000 BFGS: 368 11:39:08 -75.991264 0.000000 BFGS: 369 11:39:08 -75.991264 0.000000 BFGS: 370 11:39:08 -75.991264 0.000000 BFGS: 371 11:39:08 -75.991264 0.000000 BFGS: 372 11:39:09 -75.991264 0.000000 BFGS: 373 11:39:09 -75.991264 0.000000 BFGS: 374 11:39:09 -75.991264 0.000000 BFGS: 375 11:39:09 -75.991264 0.000000 BFGS: 376 11:39:10 -75.991264 0.000000 BFGS: 377 11:39:10 -75.991264 0.000000 BFGS: 378 11:39:10 -75.991264 0.000000 BFGS: 379 11:39:10 -75.991264 0.000000 BFGS: 380 11:39:10 -75.991264 0.000000 BFGS: 381 11:39:11 -75.991264 0.000000 BFGS: 382 11:39:11 -75.991264 0.000000 BFGS: 383 11:39:11 -75.991264 0.000000 BFGS: 384 11:39:11 -75.991264 0.000000 BFGS: 385 11:39:12 -75.991264 0.000000 BFGS: 386 11:39:12 -75.991264 0.000000 BFGS: 387 11:39:12 -75.991264 0.000000 BFGS: 388 11:39:12 -75.991264 0.000000 BFGS: 389 11:39:12 -75.991264 0.000000 BFGS: 390 11:39:12 -75.991264 0.000000 BFGS: 391 11:39:12 -75.991264 0.000000 BFGS: 392 11:39:12 -75.991264 0.000000 BFGS: 393 11:39:12 -75.991264 0.000000 BFGS: 394 11:39:13 -75.991264 0.000000 BFGS: 395 11:39:13 -75.991264 0.000000 BFGS: 396 11:39:13 -75.991264 0.000000 BFGS: 397 11:39:13 -75.991264 0.000000 BFGS: 398 11:39:13 -75.991264 0.000000 BFGS: 399 11:39:13 -75.991264 0.000000 BFGS: 400 11:39:13 -75.991264 0.000000 BFGS: 401 11:39:13 -75.991264 0.000000 BFGS: 402 11:39:13 -75.991264 0.000000 BFGS: 403 11:39:13 -75.991264 0.000000 BFGS: 404 11:39:13 -75.991264 0.000000 BFGS: 405 11:39:13 -75.991264 0.000000 BFGS: 406 11:39:14 -75.991264 0.000000 BFGS: 407 11:39:14 -75.991264 0.000000 BFGS: 408 11:39:14 -75.991264 0.000000 BFGS: 409 11:39:14 -75.991264 0.000000 BFGS: 410 11:39:14 -75.991264 0.000000 BFGS: 411 11:39:15 -75.991264 0.000000 BFGS: 412 11:39:15 -75.991264 0.000000 BFGS: 413 11:39:15 -75.991264 0.000000 Minimization converged after 413 steps. Maximum force component: 6.663077079666071e-09 eV/Angstrom Maximum stress component: 2.715136650186309e-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([[7.944715280995911, 0.14581431647023005, -0.14926366925957593], [0.24998766861308702, 8.113076480248687, 0.4829512162976932], [-0.27229179292510336, -0.5495069876119958, 5.3896044320198175]]) forces = [[-3.05251380e-10 -4.88339202e-10 -6.55075105e-10] [ 5.41447776e-10 1.43876938e-10 -2.37752262e-10] [ 1.10886567e-09 1.32224054e-09 -1.09384707e-09] [ 1.72241125e-09 -2.74061259e-09 -1.02966633e-09] [-4.53708709e-10 -7.78815679e-10 -6.51312337e-11] [ 1.94788378e-09 -1.84154055e-09 7.64690800e-10] [-1.61298580e-09 -1.23900912e-09 -2.82944845e-09] [-1.82518014e-09 5.48711021e-10 1.49442576e-09] [ 5.48318502e-10 -1.35101039e-09 -1.20797941e-09] [-2.13722954e-10 5.31200441e-10 -2.15107233e-09] [ 1.95065614e-09 -1.39871340e-09 -3.31048931e-09] [-6.66307708e-09 6.12440351e-09 3.72873858e-09] [ 1.50398953e-09 4.64186592e-10 2.18978738e-09] [-4.29636321e-10 2.04138827e-09 -4.57292421e-09] [ 1.14986288e-09 -1.06374171e-09 5.78316426e-09] [-1.13829026e-09 -3.06222375e-09 1.36958913e-09] [ 6.01466094e-10 -2.59347193e-09 4.58797022e-09] [-2.28317421e-10 6.33444641e-09 -2.49127574e-09] [-6.55253726e-10 -7.76911858e-10 1.68066091e-10] [ 2.09947438e-09 -7.92338335e-10 3.88889868e-10] [ 8.35734601e-10 -3.17936177e-10 -1.79450960e-10] [-4.84684929e-10 9.34211076e-10 -6.51210508e-10]] stress = [-1.05239715e-10 1.44265830e-11 -1.71719798e-11 2.71513665e-10 -4.33954299e-11 -1.15569400e-10] energy per atom = -3.454148361328785 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0