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_002 ==== 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 17:02:42 -73.571499 1.643044 BFGS: 1 17:02:42 -73.774563 1.813636 BFGS: 2 17:02:43 -74.037953 0.822753 BFGS: 3 17:02:43 -74.218295 0.935529 BFGS: 4 17:02:43 -74.317329 0.532297 BFGS: 5 17:02:44 -74.356622 0.526639 BFGS: 6 17:02:44 -74.466503 0.467159 BFGS: 7 17:02:45 -74.545655 0.459313 BFGS: 8 17:02:45 -74.601111 0.455820 BFGS: 9 17:02:46 -74.641182 0.435586 BFGS: 10 17:02:46 -74.687636 0.506523 BFGS: 11 17:02:47 -74.751390 0.549731 BFGS: 12 17:02:47 -74.797466 0.403583 BFGS: 13 17:02:48 -74.834457 0.391979 BFGS: 14 17:02:48 -74.874886 0.434620 BFGS: 15 17:02:49 -74.913318 0.378039 BFGS: 16 17:02:49 -74.950228 0.452329 BFGS: 17 17:02:50 -74.983653 0.403535 BFGS: 18 17:02:50 -75.015693 0.421657 BFGS: 19 17:02:51 -75.049018 0.390394 BFGS: 20 17:02:52 -75.082108 0.378181 BFGS: 21 17:02:52 -75.113549 0.353042 BFGS: 22 17:02:53 -75.140413 0.345812 BFGS: 23 17:02:53 -75.166143 0.377482 BFGS: 24 17:02:54 -75.190198 0.461213 BFGS: 25 17:02:54 -75.220409 0.453726 BFGS: 26 17:02:54 -75.248670 0.369774 BFGS: 27 17:02:55 -75.286433 0.328730 BFGS: 28 17:02:55 -75.309117 0.409952 BFGS: 29 17:02:56 -75.335315 0.382195 BFGS: 30 17:02:56 -75.363166 0.400748 BFGS: 31 17:02:56 -75.389039 0.425623 BFGS: 32 17:02:57 -75.411022 0.669988 BFGS: 33 17:02:57 -75.432180 0.846811 BFGS: 34 17:02:57 -75.453574 0.795460 BFGS: 35 17:02:58 -75.484666 0.634535 BFGS: 36 17:02:59 -75.508588 0.503590 BFGS: 37 17:03:00 -75.537948 0.396652 BFGS: 38 17:03:00 -75.561474 0.337689 BFGS: 39 17:03:01 -75.582415 0.330981 BFGS: 40 17:03:01 -75.601352 0.344748 BFGS: 41 17:03:02 -75.618598 0.291466 BFGS: 42 17:03:02 -75.632553 0.245928 BFGS: 43 17:03:03 -75.644402 0.229749 BFGS: 44 17:03:03 -75.656128 0.240261 BFGS: 45 17:03:04 -75.668468 0.265981 BFGS: 46 17:03:05 -75.681147 0.282299 BFGS: 47 17:03:06 -75.692141 0.241244 BFGS: 48 17:03:06 -75.704314 0.283750 BFGS: 49 17:03:07 -75.717848 0.317283 BFGS: 50 17:03:07 -75.730962 0.303114 BFGS: 51 17:03:08 -75.743098 0.273766 BFGS: 52 17:03:08 -75.754288 0.246153 BFGS: 53 17:03:09 -75.764771 0.249349 BFGS: 54 17:03:09 -75.774843 0.253763 BFGS: 55 17:03:10 -75.784848 0.230875 BFGS: 56 17:03:10 -75.795681 0.252089 BFGS: 57 17:03:11 -75.806258 0.254461 BFGS: 58 17:03:11 -75.818668 0.294457 BFGS: 59 17:03:12 -75.828140 0.300584 BFGS: 60 17:03:13 -75.837285 0.410772 BFGS: 61 17:03:13 -75.847716 0.472772 BFGS: 62 17:03:13 -75.863521 0.379282 BFGS: 63 17:03:14 -75.878499 0.359639 BFGS: 64 17:03:14 -75.895296 0.454509 BFGS: 65 17:03:15 -75.917462 0.322024 BFGS: 66 17:03:15 -75.932320 0.275372 BFGS: 67 17:03:15 -75.942887 0.245152 BFGS: 68 17:03:16 -75.948763 0.217513 BFGS: 69 17:03:16 -75.954501 0.187609 BFGS: 70 17:03:16 -75.958671 0.152380 BFGS: 71 17:03:17 -75.963144 0.144506 BFGS: 72 17:03:17 -75.966227 0.125945 BFGS: 73 17:03:18 -75.968992 0.083105 BFGS: 74 17:03:18 -75.970815 0.080262 BFGS: 75 17:03:19 -75.972569 0.092202 BFGS: 76 17:03:19 -75.974472 0.088701 BFGS: 77 17:03:20 -75.976649 0.097927 BFGS: 78 17:03:20 -75.978799 0.086929 BFGS: 79 17:03:21 -75.980552 0.073187 BFGS: 80 17:03:21 -75.981786 0.073858 BFGS: 81 17:03:22 -75.982803 0.063155 BFGS: 82 17:03:22 -75.983792 0.066045 BFGS: 83 17:03:23 -75.984662 0.060730 BFGS: 84 17:03:24 -75.985339 0.047824 BFGS: 85 17:03:24 -75.985924 0.050104 BFGS: 86 17:03:25 -75.986554 0.061428 BFGS: 87 17:03:25 -75.987225 0.061948 BFGS: 88 17:03:26 -75.987802 0.056394 BFGS: 89 17:03:26 -75.988258 0.056927 BFGS: 90 17:03:26 -75.988702 0.051040 BFGS: 91 17:03:27 -75.989202 0.065723 BFGS: 92 17:03:28 -75.989674 0.051076 BFGS: 93 17:03:28 -75.990015 0.036134 BFGS: 94 17:03:28 -75.990249 0.040652 BFGS: 95 17:03:29 -75.990447 0.031391 BFGS: 96 17:03:29 -75.990616 0.033502 BFGS: 97 17:03:30 -75.990733 0.026906 BFGS: 98 17:03:30 -75.990813 0.018063 BFGS: 99 17:03:31 -75.990879 0.016094 BFGS: 100 17:03:31 -75.990934 0.015803 BFGS: 101 17:03:31 -75.990976 0.014467 BFGS: 102 17:03:32 -75.991010 0.012634 BFGS: 103 17:03:32 -75.991042 0.014132 BFGS: 104 17:03:32 -75.991069 0.010864 BFGS: 105 17:03:33 -75.991087 0.008333 BFGS: 106 17:03:33 -75.991099 0.007800 BFGS: 107 17:03:34 -75.991111 0.007964 BFGS: 108 17:03:34 -75.991123 0.007927 BFGS: 109 17:03:34 -75.991134 0.006404 BFGS: 110 17:03:35 -75.991143 0.005809 BFGS: 111 17:03:35 -75.991154 0.006950 BFGS: 112 17:03:36 -75.991168 0.008720 BFGS: 113 17:03:36 -75.991183 0.007650 BFGS: 114 17:03:36 -75.991195 0.008985 BFGS: 115 17:03:37 -75.991205 0.008478 BFGS: 116 17:03:37 -75.991216 0.007432 BFGS: 117 17:03:38 -75.991227 0.007402 BFGS: 118 17:03:38 -75.991235 0.005284 BFGS: 119 17:03:38 -75.991239 0.003755 BFGS: 120 17:03:39 -75.991241 0.003355 BFGS: 121 17:03:39 -75.991244 0.003146 BFGS: 122 17:03:39 -75.991246 0.004284 BFGS: 123 17:03:40 -75.991248 0.003705 BFGS: 124 17:03:40 -75.991249 0.002879 BFGS: 125 17:03:40 -75.991251 0.003088 BFGS: 126 17:03:41 -75.991252 0.002799 BFGS: 127 17:03:41 -75.991254 0.003089 BFGS: 128 17:03:41 -75.991255 0.002180 BFGS: 129 17:03:41 -75.991256 0.002340 BFGS: 130 17:03:42 -75.991257 0.002122 BFGS: 131 17:03:42 -75.991258 0.001883 BFGS: 132 17:03:42 -75.991258 0.001354 BFGS: 133 17:03:42 -75.991259 0.001623 BFGS: 134 17:03:42 -75.991259 0.001483 BFGS: 135 17:03:42 -75.991260 0.001733 BFGS: 136 17:03:42 -75.991261 0.001480 BFGS: 137 17:03:42 -75.991261 0.001515 BFGS: 138 17:03:43 -75.991261 0.001251 BFGS: 139 17:03:43 -75.991262 0.001152 BFGS: 140 17:03:43 -75.991262 0.001434 BFGS: 141 17:03:44 -75.991262 0.001355 BFGS: 142 17:03:44 -75.991263 0.001263 BFGS: 143 17:03:44 -75.991263 0.000904 BFGS: 144 17:03:45 -75.991263 0.000952 BFGS: 145 17:03:45 -75.991263 0.000986 BFGS: 146 17:03:45 -75.991263 0.001036 BFGS: 147 17:03:46 -75.991263 0.000812 BFGS: 148 17:03:46 -75.991264 0.000684 BFGS: 149 17:03:46 -75.991264 0.000798 BFGS: 150 17:03:47 -75.991264 0.000613 BFGS: 151 17:03:47 -75.991264 0.000366 BFGS: 152 17:03:48 -75.991264 0.000313 BFGS: 153 17:03:48 -75.991264 0.000427 BFGS: 154 17:03:48 -75.991264 0.000451 BFGS: 155 17:03:49 -75.991264 0.000318 BFGS: 156 17:03:49 -75.991264 0.000263 BFGS: 157 17:03:49 -75.991264 0.000239 BFGS: 158 17:03:50 -75.991264 0.000294 BFGS: 159 17:03:50 -75.991264 0.000223 BFGS: 160 17:03:50 -75.991264 0.000211 BFGS: 161 17:03:51 -75.991264 0.000221 BFGS: 162 17:03:51 -75.991264 0.000162 BFGS: 163 17:03:51 -75.991264 0.000125 BFGS: 164 17:03:51 -75.991264 0.000150 BFGS: 165 17:03:51 -75.991264 0.000164 BFGS: 166 17:03:51 -75.991264 0.000137 BFGS: 167 17:03:51 -75.991264 0.000111 BFGS: 168 17:03:52 -75.991264 0.000085 BFGS: 169 17:03:52 -75.991264 0.000110 BFGS: 170 17:03:52 -75.991264 0.000106 BFGS: 171 17:03:52 -75.991264 0.000093 BFGS: 172 17:03:53 -75.991264 0.000068 BFGS: 173 17:03:53 -75.991264 0.000063 BFGS: 174 17:03:53 -75.991264 0.000068 BFGS: 175 17:03:54 -75.991264 0.000095 BFGS: 176 17:03:54 -75.991264 0.000076 BFGS: 177 17:03:55 -75.991264 0.000053 BFGS: 178 17:03:55 -75.991264 0.000048 BFGS: 179 17:03:55 -75.991264 0.000061 BFGS: 180 17:03:55 -75.991264 0.000067 BFGS: 181 17:03:56 -75.991264 0.000037 BFGS: 182 17:03:56 -75.991264 0.000028 BFGS: 183 17:03:56 -75.991264 0.000027 BFGS: 184 17:03:56 -75.991264 0.000025 BFGS: 185 17:03:57 -75.991264 0.000019 BFGS: 186 17:03:57 -75.991264 0.000018 BFGS: 187 17:03:57 -75.991264 0.000014 BFGS: 188 17:03:58 -75.991264 0.000011 BFGS: 189 17:03:58 -75.991264 0.000010 BFGS: 190 17:03:58 -75.991264 0.000007 BFGS: 191 17:03:58 -75.991264 0.000008 BFGS: 192 17:03:59 -75.991264 0.000009 BFGS: 193 17:03:59 -75.991264 0.000006 BFGS: 194 17:03:59 -75.991264 0.000004 BFGS: 195 17:04:00 -75.991264 0.000003 BFGS: 196 17:04:00 -75.991264 0.000004 BFGS: 197 17:04:00 -75.991264 0.000005 BFGS: 198 17:04:01 -75.991264 0.000004 BFGS: 199 17:04:01 -75.991264 0.000004 BFGS: 200 17:04:01 -75.991264 0.000004 BFGS: 201 17:04:02 -75.991264 0.000004 BFGS: 202 17:04:02 -75.991264 0.000004 BFGS: 203 17:04:02 -75.991264 0.000003 BFGS: 204 17:04:03 -75.991264 0.000004 BFGS: 205 17:04:03 -75.991264 0.000003 BFGS: 206 17:04:03 -75.991264 0.000003 BFGS: 207 17:04:04 -75.991264 0.000002 BFGS: 208 17:04:04 -75.991264 0.000001 BFGS: 209 17:04:04 -75.991264 0.000001 BFGS: 210 17:04:05 -75.991264 0.000001 BFGS: 211 17:04:05 -75.991264 0.000001 BFGS: 212 17:04:05 -75.991264 0.000001 BFGS: 213 17:04:06 -75.991264 0.000001 BFGS: 214 17:04:06 -75.991264 0.000001 BFGS: 215 17:04:06 -75.991264 0.000001 BFGS: 216 17:04:07 -75.991264 0.000001 BFGS: 217 17:04:07 -75.991264 0.000000 BFGS: 218 17:04:07 -75.991264 0.000000 BFGS: 219 17:04:08 -75.991264 0.000000 BFGS: 220 17:04:08 -75.991264 0.000000 BFGS: 221 17:04:08 -75.991264 0.000000 BFGS: 222 17:04:09 -75.991264 0.000000 BFGS: 223 17:04:09 -75.991264 0.000000 BFGS: 224 17:04:09 -75.991264 0.000000 BFGS: 225 17:04:10 -75.991264 0.000000 BFGS: 226 17:04:10 -75.991264 0.000000 BFGS: 227 17:04:11 -75.991264 0.000000 BFGS: 228 17:04:11 -75.991264 0.000000 BFGS: 229 17:04:11 -75.991264 0.000000 BFGS: 230 17:04:12 -75.991264 0.000000 BFGS: 231 17:04:12 -75.991264 0.000000 BFGS: 232 17:04:12 -75.991264 0.000000 BFGS: 233 17:04:13 -75.991264 0.000000 BFGS: 234 17:04:13 -75.991264 0.000000 BFGS: 235 17:04:13 -75.991264 0.000000 BFGS: 236 17:04:13 -75.991264 0.000000 BFGS: 237 17:04:13 -75.991264 0.000000 BFGS: 238 17:04:14 -75.991264 0.000000 BFGS: 239 17:04:14 -75.991264 0.000000 BFGS: 240 17:04:14 -75.991264 0.000000 BFGS: 241 17:04:14 -75.991264 0.000000 BFGS: 242 17:04:15 -75.991264 0.000000 BFGS: 243 17:04:15 -75.991264 0.000000 BFGS: 244 17:04:15 -75.991264 0.000000 BFGS: 245 17:04:15 -75.991264 0.000000 BFGS: 246 17:04:15 -75.991264 0.000000 BFGS: 247 17:04:15 -75.991264 0.000000 BFGS: 248 17:04:16 -75.991264 0.000000 BFGS: 249 17:04:16 -75.991264 0.000000 BFGS: 250 17:04:16 -75.991264 0.000000 BFGS: 251 17:04:16 -75.991264 0.000000 BFGS: 252 17:04:17 -75.991264 0.000000 BFGS: 253 17:04:17 -75.991264 0.000000 BFGS: 254 17:04:17 -75.991264 0.000000 BFGS: 255 17:04:17 -75.991264 0.000000 BFGS: 256 17:04:18 -75.991264 0.000000 BFGS: 257 17:04:18 -75.991264 0.000000 BFGS: 258 17:04:18 -75.991264 0.000000 BFGS: 259 17:04:18 -75.991264 0.000000 BFGS: 260 17:04:19 -75.991264 0.000000 BFGS: 261 17:04:19 -75.991264 0.000000 BFGS: 262 17:04:19 -75.991264 0.000000 BFGS: 263 17:04:19 -75.991264 0.000000 BFGS: 264 17:04:19 -75.991264 0.000000 BFGS: 265 17:04:19 -75.991264 0.000000 BFGS: 266 17:04:19 -75.991264 0.000000 BFGS: 267 17:04:19 -75.991264 0.000000 BFGS: 268 17:04:19 -75.991264 0.000000 BFGS: 269 17:04:20 -75.991264 0.000000 BFGS: 270 17:04:20 -75.991264 0.000000 BFGS: 271 17:04:20 -75.991264 0.000000 BFGS: 272 17:04:20 -75.991264 0.000000 BFGS: 273 17:04:20 -75.991264 0.000000 BFGS: 274 17:04:20 -75.991264 0.000000 BFGS: 275 17:04:20 -75.991264 0.000000 BFGS: 276 17:04:20 -75.991264 0.000000 BFGS: 277 17:04:20 -75.991264 0.000000 BFGS: 278 17:04:20 -75.991264 0.000000 BFGS: 279 17:04:20 -75.991264 0.000000 BFGS: 280 17:04:20 -75.991264 0.000000 BFGS: 281 17:04:20 -75.991264 0.000000 BFGS: 282 17:04:20 -75.991264 0.000000 BFGS: 283 17:04:20 -75.991264 0.000000 BFGS: 284 17:04:21 -75.991264 0.000000 BFGS: 285 17:04:21 -75.991264 0.000000 BFGS: 286 17:04:21 -75.991264 0.000000 BFGS: 287 17:04:21 -75.991264 0.000000 BFGS: 288 17:04:21 -75.991264 0.000000 BFGS: 289 17:04:21 -75.991264 0.000000 BFGS: 290 17:04:21 -75.991264 0.000000 BFGS: 291 17:04:21 -75.991264 0.000000 BFGS: 292 17:04:21 -75.991264 0.000000 BFGS: 293 17:04:21 -75.991264 0.000000 BFGS: 294 17:04:21 -75.991264 0.000000 BFGS: 295 17:04:21 -75.991264 0.000000 BFGS: 296 17:04:22 -75.991264 0.000000 BFGS: 297 17:04:22 -75.991264 0.000000 BFGS: 298 17:04:22 -75.991264 0.000000 BFGS: 299 17:04:23 -75.991264 0.000000 BFGS: 300 17:04:23 -75.991264 0.000000 BFGS: 301 17:04:23 -75.991264 0.000000 BFGS: 302 17:04:23 -75.991264 0.000000 BFGS: 303 17:04:24 -75.991264 0.000000 BFGS: 304 17:04:24 -75.991264 0.000000 BFGS: 305 17:04:24 -75.991264 0.000000 BFGS: 306 17:04:24 -75.991264 0.000000 BFGS: 307 17:04:25 -75.991264 0.000000 BFGS: 308 17:04:25 -75.991264 0.000000 BFGS: 309 17:04:25 -75.991264 0.000000 BFGS: 310 17:04:25 -75.991264 0.000000 BFGS: 311 17:04:26 -75.991264 0.000000 BFGS: 312 17:04:26 -75.991264 0.000000 BFGS: 313 17:04:26 -75.991264 0.000000 BFGS: 314 17:04:26 -75.991264 0.000000 BFGS: 315 17:04:27 -75.991264 0.000000 BFGS: 316 17:04:27 -75.991264 0.000000 BFGS: 317 17:04:27 -75.991264 0.000000 BFGS: 318 17:04:27 -75.991264 0.000000 BFGS: 319 17:04:27 -75.991264 0.000000 BFGS: 320 17:04:27 -75.991264 0.000000 BFGS: 321 17:04:27 -75.991264 0.000000 BFGS: 322 17:04:27 -75.991264 0.000000 BFGS: 323 17:04:27 -75.991264 0.000000 BFGS: 324 17:04:27 -75.991264 0.000000 BFGS: 325 17:04:27 -75.991264 0.000000 BFGS: 326 17:04:27 -75.991264 0.000000 BFGS: 327 17:04:28 -75.991264 0.000000 BFGS: 328 17:04:28 -75.991264 0.000000 BFGS: 329 17:04:28 -75.991264 0.000000 BFGS: 330 17:04:28 -75.991264 0.000000 BFGS: 331 17:04:28 -75.991264 0.000000 BFGS: 332 17:04:28 -75.991264 0.000000 BFGS: 333 17:04:28 -75.991264 0.000000 BFGS: 334 17:04:28 -75.991264 0.000000 BFGS: 335 17:04:28 -75.991264 0.000000 BFGS: 336 17:04:28 -75.991264 0.000000 BFGS: 337 17:04:28 -75.991264 0.000000 BFGS: 338 17:04:28 -75.991264 0.000000 BFGS: 339 17:04:28 -75.991264 0.000000 BFGS: 340 17:04:28 -75.991264 0.000000 BFGS: 341 17:04:28 -75.991264 0.000000 BFGS: 342 17:04:28 -75.991264 0.000000 BFGS: 343 17:04:28 -75.991264 0.000000 BFGS: 344 17:04:28 -75.991264 0.000000 BFGS: 345 17:04:28 -75.991264 0.000000 BFGS: 346 17:04:28 -75.991264 0.000000 BFGS: 347 17:04:28 -75.991264 0.000000 BFGS: 348 17:04:28 -75.991264 0.000000 BFGS: 349 17:04:28 -75.991264 0.000000 BFGS: 350 17:04:28 -75.991264 0.000000 BFGS: 351 17:04:28 -75.991264 0.000000 BFGS: 352 17:04:28 -75.991264 0.000000 BFGS: 353 17:04:28 -75.991264 0.000000 BFGS: 354 17:04:28 -75.991264 0.000000 BFGS: 355 17:04:29 -75.991264 0.000000 BFGS: 356 17:04:29 -75.991264 0.000000 BFGS: 357 17:04:29 -75.991264 0.000000 BFGS: 358 17:04:29 -75.991264 0.000000 BFGS: 359 17:04:29 -75.991264 0.000000 BFGS: 360 17:04:29 -75.991264 0.000000 BFGS: 361 17:04:29 -75.991264 0.000000 BFGS: 362 17:04:29 -75.991264 0.000000 BFGS: 363 17:04:29 -75.991264 0.000000 BFGS: 364 17:04:29 -75.991264 0.000000 BFGS: 365 17:04:29 -75.991264 0.000000 BFGS: 366 17:04:29 -75.991264 0.000000 BFGS: 367 17:04:29 -75.991264 0.000000 BFGS: 368 17:04:29 -75.991264 0.000000 BFGS: 369 17:04:29 -75.991264 0.000000 BFGS: 370 17:04:29 -75.991264 0.000000 BFGS: 371 17:04:29 -75.991264 0.000000 BFGS: 372 17:04:29 -75.991264 0.000000 BFGS: 373 17:04:29 -75.991264 0.000000 BFGS: 374 17:04:29 -75.991264 0.000000 BFGS: 375 17:04:29 -75.991264 0.000000 BFGS: 376 17:04:29 -75.991264 0.000000 BFGS: 377 17:04:29 -75.991264 0.000000 BFGS: 378 17:04:29 -75.991264 0.000000 BFGS: 379 17:04:29 -75.991264 0.000000 BFGS: 380 17:04:29 -75.991264 0.000000 BFGS: 381 17:04:29 -75.991264 0.000000 BFGS: 382 17:04:29 -75.991264 0.000000 BFGS: 383 17:04:29 -75.991264 0.000000 BFGS: 384 17:04:29 -75.991264 0.000000 BFGS: 385 17:04:29 -75.991264 0.000000 BFGS: 386 17:04:30 -75.991264 0.000000 BFGS: 387 17:04:30 -75.991264 0.000000 BFGS: 388 17:04:30 -75.991264 0.000000 BFGS: 389 17:04:30 -75.991264 0.000000 BFGS: 390 17:04:30 -75.991264 0.000000 BFGS: 391 17:04:30 -75.991264 0.000000 BFGS: 392 17:04:30 -75.991264 0.000000 BFGS: 393 17:04:30 -75.991264 0.000000 BFGS: 394 17:04:30 -75.991264 0.000000 BFGS: 395 17:04:30 -75.991264 0.000000 BFGS: 396 17:04:30 -75.991264 0.000000 BFGS: 397 17:04:30 -75.991264 0.000000 BFGS: 398 17:04:30 -75.991264 0.000000 BFGS: 399 17:04:30 -75.991264 0.000000 BFGS: 400 17:04:30 -75.991264 0.000000 BFGS: 401 17:04:30 -75.991264 0.000000 BFGS: 402 17:04:30 -75.991264 0.000000 BFGS: 403 17:04:30 -75.991264 0.000000 BFGS: 404 17:04:30 -75.991264 0.000000 BFGS: 405 17:04:30 -75.991264 0.000000 BFGS: 406 17:04:30 -75.991264 0.000000 BFGS: 407 17:04:30 -75.991264 0.000000 BFGS: 408 17:04:30 -75.991264 0.000000 BFGS: 409 17:04:30 -75.991264 0.000000 BFGS: 410 17:04:30 -75.991264 0.000000 BFGS: 411 17:04:30 -75.991264 0.000000 BFGS: 412 17:04:30 -75.991264 0.000000 BFGS: 413 17:04:30 -75.991264 0.000000 Minimization converged after 413 steps. Maximum force component: 6.663086034308656e-09 eV/Angstrom Maximum stress component: 2.715138978949603e-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([[7.944715280995907, 0.14581431647026813, -0.14926366925956092], [0.2499876686130409, 8.11307648024869, 0.4829512162977619], [-0.27229179292511, -0.5495069876120353, 5.38960443201981]]) forces = [[-3.05272030e-10 -4.88341367e-10 -6.55077548e-10] [ 5.41422240e-10 1.43869694e-10 -2.37730724e-10] [ 1.10891807e-09 1.32240208e-09 -1.09386161e-09] [ 1.72242301e-09 -2.74061278e-09 -1.02964891e-09] [-4.53650201e-10 -7.79087017e-10 -6.51007026e-11] [ 1.94789477e-09 -1.84155126e-09 7.64698468e-10] [-1.61300395e-09 -1.23904998e-09 -2.82945323e-09] [-1.82517412e-09 5.48750462e-10 1.49442032e-09] [ 5.48343787e-10 -1.35097764e-09 -1.20798431e-09] [-2.13720604e-10 5.31212451e-10 -2.15106030e-09] [ 1.95066483e-09 -1.39873071e-09 -3.31050844e-09] [-6.66308603e-09 6.12442641e-09 3.72874258e-09] [ 1.50394983e-09 4.64230945e-10 2.18977721e-09] [-4.29645258e-10 2.04135636e-09 -4.57292628e-09] [ 1.14989233e-09 -1.06373191e-09 5.78316894e-09] [-1.13827540e-09 -3.06221623e-09 1.36958706e-09] [ 6.01452086e-10 -2.59350639e-09 4.58796705e-09] [-2.28272901e-10 6.33443708e-09 -2.49128951e-09] [-6.55254143e-10 -7.76856683e-10 1.68064127e-10] [ 2.09930240e-09 -7.92242853e-10 3.88916505e-10] [ 8.35733722e-10 -3.17955634e-10 -1.79468266e-10] [-4.84642914e-10 9.34174514e-10 -6.51232832e-10]] stress = [-1.05241084e-10 1.44283060e-11 -1.71723260e-11 2.71513898e-10 -4.33949922e-11 -1.15570698e-10] energy per atom = -3.4541483613287864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0