element(s): ['C', 'Fe'] AFLOW prototype label: A2B5_aP28_2_4i_10i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.2534', '0.96116801', '2.2726996', '95.9689', '81.1015', '89.5082', '0.094900612', '0.56678837', '0.62698372', '0.40608985', '0.031988114', '0.35682077', '0.40725966', '0.53038484', '0.85755825', '0.093785833', '0.068427484', '0.12670551', '0.39493432', '0.33445051', '0.6612581', '0.083425767', '0.80611489', '0.35361708', '0.084285722', '0.3048354', '0.85307972', '0.39326532', '0.83593757', '0.16146417', '0.30244009', '0.86079952', '0.53673844', '0.20835705', '0.34847345', '0.46423572', '0.20905005', '0.8485563', '0.96461926', '0.30172821', '0.3615316', '0.036199912', '0.25092858', '0.83780951', '0.75205026', '0.24940442', '0.33935911', '0.2516345'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] representative atom coordinates = [[0.09490061 0.56678837 0.62698372] [0.40608985 0.03198811 0.35682077] [0.40725966 0.53038484 0.85755825] [0.09378583 0.06842748 0.12670551] [0.39493432 0.33445051 0.6612581 ] [0.08342577 0.80611489 0.35361708] [0.08428572 0.3048354 0.85307972] [0.39326532 0.83593757 0.16146417] [0.30244009 0.86079952 0.53673844] [0.20835705 0.34847345 0.46423572] [0.20905005 0.8485563 0.96461926] [0.30172821 0.3615316 0.03619991] [0.25092858 0.83780951 0.75205026] [0.24940442 0.33935911 0.2516345 ]] spacegroup = 2 cell = [[5.2534, 0, 0], [0.043341140440124, 5.0492139888843, 0], [1.8468403762078, -1.2574603137783, 11.728480146382]] ========================================= Step Time Energy fmax BFGS: 0 15:37:38 -138.522593 2.613750 BFGS: 1 15:37:38 -139.004972 2.579031 BFGS: 2 15:37:38 -139.589118 2.523843 BFGS: 3 15:37:38 -140.112469 2.460412 BFGS: 4 15:37:38 -140.582461 2.390467 BFGS: 5 15:37:38 -141.006814 2.315606 BFGS: 6 15:37:38 -141.392679 2.237184 BFGS: 7 15:37:38 -141.746049 2.156265 BFGS: 8 15:37:38 -142.071577 2.073629 BFGS: 9 15:37:38 -142.372678 1.989834 BFGS: 10 15:37:38 -142.651773 1.905274 BFGS: 11 15:37:38 -142.910579 1.820241 BFGS: 12 15:37:38 -143.150360 1.734966 BFGS: 13 15:37:38 -143.372137 1.649662 BFGS: 14 15:37:38 -143.576832 1.564555 BFGS: 15 15:37:38 -143.765373 1.479854 BFGS: 16 15:37:38 -143.938742 1.395744 BFGS: 17 15:37:38 -144.098000 1.312397 BFGS: 18 15:37:38 -144.244282 1.229969 BFGS: 19 15:37:38 -144.378779 1.148590 BFGS: 20 15:37:38 -144.502690 1.068352 BFGS: 21 15:37:39 -144.617175 0.989313 BFGS: 22 15:37:39 -144.723292 0.911493 BFGS: 23 15:37:39 -144.821969 0.834884 BFGS: 24 15:37:39 -144.913970 0.759455 BFGS: 25 15:37:40 -144.999904 0.685172 BFGS: 26 15:37:40 -145.080229 0.612009 BFGS: 27 15:37:40 -145.155283 0.539964 BFGS: 28 15:37:40 -145.225309 0.485757 BFGS: 29 15:37:41 -145.290500 0.475229 BFGS: 30 15:37:41 -145.351033 0.460284 BFGS: 31 15:37:41 -145.407118 0.440247 BFGS: 32 15:37:41 -145.459044 0.414228 BFGS: 33 15:37:42 -145.507236 0.381003 BFGS: 34 15:37:42 -145.552319 0.341344 BFGS: 35 15:37:43 -145.595204 0.298180 BFGS: 36 15:37:43 -145.637212 0.302732 BFGS: 37 15:37:43 -145.677521 0.272096 BFGS: 38 15:37:44 -145.700913 0.219399 BFGS: 39 15:37:44 -145.721463 0.142546 BFGS: 40 15:37:44 -145.726924 0.165127 BFGS: 41 15:37:45 -145.730807 0.170179 BFGS: 42 15:37:45 -145.735591 0.153556 BFGS: 43 15:37:45 -145.740787 0.147952 BFGS: 44 15:37:46 -145.745066 0.168668 BFGS: 45 15:37:46 -145.748830 0.177947 BFGS: 46 15:37:46 -145.753106 0.171637 BFGS: 47 15:37:47 -145.758080 0.145919 BFGS: 48 15:37:47 -145.762517 0.113318 BFGS: 49 15:37:47 -145.765924 0.102655 BFGS: 50 15:37:47 -145.769060 0.075729 BFGS: 51 15:37:48 -145.772483 0.072424 BFGS: 52 15:37:48 -145.775607 0.066627 BFGS: 53 15:37:48 -145.777991 0.091663 BFGS: 54 15:37:48 -145.779936 0.084795 BFGS: 55 15:37:49 -145.781785 0.083686 BFGS: 56 15:37:49 -145.783510 0.070692 BFGS: 57 15:37:49 -145.784960 0.065812 BFGS: 58 15:37:50 -145.786092 0.054318 BFGS: 59 15:37:50 -145.786904 0.034464 BFGS: 60 15:37:50 -145.787381 0.031141 BFGS: 61 15:37:51 -145.787650 0.033031 BFGS: 62 15:37:51 -145.787871 0.027889 BFGS: 63 15:37:51 -145.788074 0.019104 BFGS: 64 15:37:52 -145.788210 0.018899 BFGS: 65 15:37:52 -145.788282 0.018104 BFGS: 66 15:37:52 -145.788334 0.017413 BFGS: 67 15:37:52 -145.788396 0.016919 BFGS: 68 15:37:52 -145.788464 0.015530 BFGS: 69 15:37:53 -145.788520 0.013792 BFGS: 70 15:37:53 -145.788564 0.013030 BFGS: 71 15:37:53 -145.788616 0.012050 BFGS: 72 15:37:54 -145.788690 0.009959 BFGS: 73 15:37:54 -145.788771 0.010864 BFGS: 74 15:37:54 -145.788828 0.010930 BFGS: 75 15:37:54 -145.788856 0.008857 BFGS: 76 15:37:55 -145.788871 0.008056 BFGS: 77 15:37:55 -145.788885 0.008535 BFGS: 78 15:37:55 -145.788900 0.008595 BFGS: 79 15:37:56 -145.788913 0.006690 BFGS: 80 15:37:56 -145.788924 0.005157 BFGS: 81 15:37:56 -145.788931 0.003778 BFGS: 82 15:37:57 -145.788935 0.003680 BFGS: 83 15:37:57 -145.788938 0.003523 BFGS: 84 15:37:57 -145.788940 0.003389 BFGS: 85 15:37:57 -145.788943 0.003273 BFGS: 86 15:37:58 -145.788946 0.003147 BFGS: 87 15:37:58 -145.788948 0.003001 BFGS: 88 15:37:58 -145.788951 0.002825 BFGS: 89 15:37:58 -145.788954 0.003673 BFGS: 90 15:37:59 -145.788958 0.004052 BFGS: 91 15:37:59 -145.788962 0.003976 BFGS: 92 15:37:59 -145.788968 0.004797 BFGS: 93 15:38:00 -145.788977 0.006578 BFGS: 94 15:38:00 -145.788989 0.006801 BFGS: 95 15:38:00 -145.789002 0.005966 BFGS: 96 15:38:01 -145.789011 0.005539 BFGS: 97 15:38:01 -145.789015 0.003722 BFGS: 98 15:38:01 -145.789018 0.003064 BFGS: 99 15:38:01 -145.789020 0.002657 BFGS: 100 15:38:02 -145.789023 0.003454 BFGS: 101 15:38:02 -145.789025 0.003089 BFGS: 102 15:38:02 -145.789027 0.003084 BFGS: 103 15:38:02 -145.789030 0.002946 BFGS: 104 15:38:02 -145.789033 0.003137 BFGS: 105 15:38:03 -145.789036 0.002683 BFGS: 106 15:38:03 -145.789038 0.002191 BFGS: 107 15:38:03 -145.789040 0.001991 BFGS: 108 15:38:03 -145.789041 0.001911 BFGS: 109 15:38:04 -145.789042 0.001934 BFGS: 110 15:38:04 -145.789043 0.002067 BFGS: 111 15:38:04 -145.789044 0.001931 BFGS: 112 15:38:04 -145.789045 0.001433 BFGS: 113 15:38:05 -145.789045 0.001421 BFGS: 114 15:38:05 -145.789046 0.001573 BFGS: 115 15:38:05 -145.789047 0.002125 BFGS: 116 15:38:06 -145.789048 0.002337 BFGS: 117 15:38:06 -145.789050 0.001899 BFGS: 118 15:38:07 -145.789051 0.002001 BFGS: 119 15:38:07 -145.789052 0.001469 BFGS: 120 15:38:07 -145.789053 0.001239 BFGS: 121 15:38:07 -145.789053 0.001329 BFGS: 122 15:38:08 -145.789054 0.001476 BFGS: 123 15:38:08 -145.789054 0.001529 BFGS: 124 15:38:08 -145.789055 0.001477 BFGS: 125 15:38:08 -145.789055 0.001355 BFGS: 126 15:38:09 -145.789056 0.001212 BFGS: 127 15:38:09 -145.789057 0.001162 BFGS: 128 15:38:09 -145.789057 0.001179 BFGS: 129 15:38:10 -145.789058 0.001224 BFGS: 130 15:38:10 -145.789058 0.001326 BFGS: 131 15:38:10 -145.789059 0.001623 BFGS: 132 15:38:11 -145.789060 0.001874 BFGS: 133 15:38:11 -145.789061 0.001872 BFGS: 134 15:38:11 -145.789063 0.001811 BFGS: 135 15:38:11 -145.789064 0.001544 BFGS: 136 15:38:12 -145.789065 0.001674 BFGS: 137 15:38:12 -145.789066 0.001283 BFGS: 138 15:38:13 -145.789066 0.000742 BFGS: 139 15:38:13 -145.789066 0.000637 BFGS: 140 15:38:13 -145.789066 0.000626 BFGS: 141 15:38:13 -145.789066 0.000594 BFGS: 142 15:38:14 -145.789066 0.000616 BFGS: 143 15:38:14 -145.789067 0.000528 BFGS: 144 15:38:15 -145.789067 0.000484 BFGS: 145 15:38:15 -145.789067 0.000462 BFGS: 146 15:38:15 -145.789067 0.000439 BFGS: 147 15:38:16 -145.789067 0.000415 BFGS: 148 15:38:16 -145.789067 0.000388 BFGS: 149 15:38:16 -145.789067 0.000355 BFGS: 150 15:38:17 -145.789067 0.000431 BFGS: 151 15:38:17 -145.789067 0.000429 BFGS: 152 15:38:17 -145.789067 0.000469 BFGS: 153 15:38:17 -145.789067 0.000359 BFGS: 154 15:38:18 -145.789067 0.000266 BFGS: 155 15:38:18 -145.789067 0.000241 BFGS: 156 15:38:19 -145.789067 0.000187 BFGS: 157 15:38:19 -145.789067 0.000155 BFGS: 158 15:38:19 -145.789067 0.000137 BFGS: 159 15:38:20 -145.789067 0.000111 BFGS: 160 15:38:20 -145.789067 0.000094 BFGS: 161 15:38:20 -145.789067 0.000081 BFGS: 162 15:38:20 -145.789067 0.000060 BFGS: 163 15:38:20 -145.789067 0.000044 BFGS: 164 15:38:20 -145.789067 0.000030 BFGS: 165 15:38:21 -145.789067 0.000015 BFGS: 166 15:38:21 -145.789067 0.000012 BFGS: 167 15:38:21 -145.789067 0.000009 BFGS: 168 15:38:22 -145.789067 0.000005 BFGS: 169 15:38:22 -145.789067 0.000003 BFGS: 170 15:38:22 -145.789067 0.000003 BFGS: 171 15:38:22 -145.789067 0.000002 BFGS: 172 15:38:22 -145.789067 0.000001 BFGS: 173 15:38:23 -145.789067 0.000001 BFGS: 174 15:38:23 -145.789067 0.000001 BFGS: 175 15:38:23 -145.789067 0.000001 BFGS: 176 15:38:23 -145.789067 0.000000 BFGS: 177 15:38:23 -145.789067 0.000000 BFGS: 178 15:38:23 -145.789067 0.000000 BFGS: 179 15:38:23 -145.789067 0.000000 BFGS: 180 15:38:24 -145.789067 0.000000 BFGS: 181 15:38:24 -145.789067 0.000000 BFGS: 182 15:38:24 -145.789067 0.000000 BFGS: 183 15:38:24 -145.789067 0.000000 BFGS: 184 15:38:25 -145.789067 0.000000 BFGS: 185 15:38:25 -145.789067 0.000000 BFGS: 186 15:38:26 -145.789067 0.000000 BFGS: 187 15:38:26 -145.789067 0.000000 BFGS: 188 15:38:26 -145.789067 0.000000 BFGS: 189 15:38:26 -145.789067 0.000000 BFGS: 190 15:38:27 -145.789067 0.000000 BFGS: 191 15:38:27 -145.789067 0.000000 BFGS: 192 15:38:27 -145.789067 0.000000 BFGS: 193 15:38:28 -145.789067 0.000000 BFGS: 194 15:38:28 -145.789067 0.000000 BFGS: 195 15:38:29 -145.789067 0.000000 BFGS: 196 15:38:29 -145.789067 0.000000 BFGS: 197 15:38:29 -145.789067 0.000000 BFGS: 198 15:38:30 -145.789067 0.000000 BFGS: 199 15:38:30 -145.789067 0.000000 BFGS: 200 15:38:30 -145.789067 0.000000 BFGS: 201 15:38:30 -145.789067 0.000000 BFGS: 202 15:38:30 -145.789067 0.000000 BFGS: 203 15:38:31 -145.789067 0.000000 BFGS: 204 15:38:31 -145.789067 0.000000 BFGS: 205 15:38:31 -145.789067 0.000000 BFGS: 206 15:38:32 -145.789067 0.000000 BFGS: 207 15:38:32 -145.789067 0.000000 BFGS: 208 15:38:32 -145.789067 0.000000 BFGS: 209 15:38:32 -145.789067 0.000000 BFGS: 210 15:38:33 -145.789067 0.000000 BFGS: 211 15:38:33 -145.789067 0.000000 Minimization converged after 211 steps. Maximum force component: 1.0019042901066913e-08 eV/Angstrom Maximum stress component: 4.540398070598719e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.0919392 0.57527695 0.62541482] [0.9080608 0.42472305 0.37458518] [0.41395608 0.03149071 0.35136784] [0.58604392 0.96850929 0.64863216] [0.41395608 0.53149071 0.85136784] [0.58604392 0.46850929 0.14863216] [0.0919392 0.07527695 0.12541482] [0.9080608 0.92472305 0.87458518] [0.39076287 0.33373969 0.67014081] [0.60923713 0.66626031 0.32985919] [0.0879205 0.77795526 0.35505188] [0.9120795 0.22204474 0.64494812] [0.08792049 0.27795526 0.85505188] [0.91207951 0.72204474 0.14494812] [0.39076287 0.83373969 0.17014081] [0.60923713 0.16626031 0.82985919] [0.29478895 0.87174233 0.53789791] [0.70521105 0.12825767 0.46210209] [0.21188227 0.34650502 0.46500878] [0.78811773 0.65349498 0.53499122] [0.21188227 0.84650502 0.96500878] [0.78811773 0.15349498 0.03499122] [0.29478895 0.37174233 0.03789791] [0.70521105 0.62825767 0.96210209] [0.25408481 0.80808118 0.75080433] [0.74591519 0.19191882 0.24919567] [0.25408481 0.30808118 0.25080433] [0.74591519 0.69191882 0.74919567]] cellpar = Cell([[4.864964816675744, -0.032181592538956395, 0.0077582663728742295], [0.008586246270164213, 4.885140034953127, -0.019087102937059567], [1.7347509221782922, -1.2711554514359307, 11.114807201832873]]) forces = [[-1.20698332e-09 6.24043677e-10 8.60557008e-10] [ 1.20698332e-09 -6.24043677e-10 -8.60557008e-10] [-1.05047102e-09 2.04138917e-10 4.32124104e-09] [ 1.05047102e-09 -2.04138917e-10 -4.32124104e-09] [-1.30820184e-09 -1.10840558e-10 -1.86979713e-09] [ 1.30820184e-09 1.10840558e-10 1.86979713e-09] [ 1.98708233e-09 1.58005717e-09 2.51573896e-09] [-1.98708233e-09 -1.58005717e-09 -2.51573896e-09] [ 1.68622853e-09 -9.59790435e-10 -6.70693208e-09] [-1.68622853e-09 9.59790435e-10 6.70693208e-09] [-2.65736066e-09 5.57257522e-10 -1.59162058e-09] [ 2.65736066e-09 -5.57257522e-10 1.59162058e-09] [ 1.61587086e-09 6.93369990e-10 1.83911558e-09] [-1.61587086e-09 -6.93369990e-10 -1.83911558e-09] [-8.15532178e-10 -1.14782511e-09 1.00190429e-08] [ 8.15532178e-10 1.14782511e-09 -1.00190429e-08] [-5.24276199e-09 -1.89093316e-10 -2.26771566e-10] [ 5.24276199e-09 1.89093316e-10 2.26771566e-10] [-1.01888027e-09 -3.46744133e-09 1.75110047e-09] [ 1.01888027e-09 3.46744133e-09 -1.75110047e-09] [ 1.34365643e-09 2.27002583e-09 2.37355412e-09] [-1.34365643e-09 -2.27002583e-09 -2.37355412e-09] [ 3.19821708e-09 -1.35876348e-09 2.84743777e-10] [-3.19821708e-09 1.35876348e-09 -2.84743777e-10] [-3.05121186e-09 -1.59729370e-09 1.47052716e-09] [ 3.05121186e-09 1.59729370e-09 -1.47052716e-09] [ 3.48674959e-09 2.04704265e-09 2.95852088e-10] [-3.48674959e-09 -2.04704265e-09 -2.95852088e-10]] stress = [-4.44581109e-11 -4.54039807e-11 -1.24628019e-11 9.51202191e-12 -2.56047181e-11 -8.63406534e-12] energy per atom = -5.206752399775952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B5_aP28_2_4i_10i, while relaxed is A2B5_aP14_2_2i_5i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.