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 13:46:27 -138.522593 2.6138 BFGS: 1 13:46:27 -139.004972 2.5790 BFGS: 2 13:46:27 -139.589118 2.5238 BFGS: 3 13:46:27 -140.112469 2.4604 BFGS: 4 13:46:27 -140.582461 2.3905 BFGS: 5 13:46:27 -141.006814 2.3156 BFGS: 6 13:46:27 -141.392679 2.2372 BFGS: 7 13:46:27 -141.746049 2.1563 BFGS: 8 13:46:27 -142.071577 2.0736 BFGS: 9 13:46:27 -142.372678 1.9898 BFGS: 10 13:46:27 -142.651773 1.9053 BFGS: 11 13:46:27 -142.910579 1.8202 BFGS: 12 13:46:27 -143.150360 1.7350 BFGS: 13 13:46:27 -143.372137 1.6497 BFGS: 14 13:46:27 -143.576832 1.5646 BFGS: 15 13:46:27 -143.765373 1.4799 BFGS: 16 13:46:27 -143.938742 1.3957 BFGS: 17 13:46:27 -144.098000 1.3124 BFGS: 18 13:46:27 -144.244282 1.2300 BFGS: 19 13:46:27 -144.378779 1.1486 BFGS: 20 13:46:28 -144.502690 1.0684 BFGS: 21 13:46:28 -144.617175 0.9893 BFGS: 22 13:46:28 -144.723292 0.9115 BFGS: 23 13:46:28 -144.821969 0.8349 BFGS: 24 13:46:28 -144.913970 0.7595 BFGS: 25 13:46:28 -144.999904 0.6852 BFGS: 26 13:46:28 -145.080229 0.6120 BFGS: 27 13:46:28 -145.155283 0.5400 BFGS: 28 13:46:28 -145.225309 0.4858 BFGS: 29 13:46:28 -145.290500 0.4752 BFGS: 30 13:46:28 -145.351033 0.4603 BFGS: 31 13:46:28 -145.407118 0.4402 BFGS: 32 13:46:28 -145.459044 0.4142 BFGS: 33 13:46:28 -145.507236 0.3810 BFGS: 34 13:46:28 -145.552319 0.3413 BFGS: 35 13:46:28 -145.595204 0.2982 BFGS: 36 13:46:28 -145.637212 0.3027 BFGS: 37 13:46:29 -145.677521 0.2721 BFGS: 38 13:46:29 -145.700913 0.2194 BFGS: 39 13:46:29 -145.721463 0.1425 BFGS: 40 13:46:29 -145.726924 0.1651 BFGS: 41 13:46:29 -145.730807 0.1702 BFGS: 42 13:46:29 -145.735591 0.1536 BFGS: 43 13:46:29 -145.740787 0.1480 BFGS: 44 13:46:29 -145.745066 0.1687 BFGS: 45 13:46:29 -145.748830 0.1779 BFGS: 46 13:46:30 -145.753106 0.1716 BFGS: 47 13:46:30 -145.758080 0.1459 BFGS: 48 13:46:30 -145.762517 0.1133 BFGS: 49 13:46:30 -145.765924 0.1027 BFGS: 50 13:46:30 -145.769060 0.0757 BFGS: 51 13:46:30 -145.772483 0.0724 BFGS: 52 13:46:30 -145.775607 0.0666 BFGS: 53 13:46:30 -145.777991 0.0917 BFGS: 54 13:46:30 -145.779936 0.0848 BFGS: 55 13:46:30 -145.781785 0.0837 BFGS: 56 13:46:30 -145.783510 0.0707 BFGS: 57 13:46:31 -145.784960 0.0658 BFGS: 58 13:46:31 -145.786092 0.0543 BFGS: 59 13:46:31 -145.786904 0.0345 BFGS: 60 13:46:31 -145.787381 0.0311 BFGS: 61 13:46:31 -145.787650 0.0330 BFGS: 62 13:46:31 -145.787871 0.0279 BFGS: 63 13:46:31 -145.788074 0.0191 BFGS: 64 13:46:31 -145.788210 0.0189 BFGS: 65 13:46:31 -145.788282 0.0181 BFGS: 66 13:46:32 -145.788334 0.0174 BFGS: 67 13:46:32 -145.788396 0.0169 BFGS: 68 13:46:32 -145.788464 0.0155 BFGS: 69 13:46:32 -145.788520 0.0138 BFGS: 70 13:46:32 -145.788564 0.0130 BFGS: 71 13:46:32 -145.788616 0.0120 BFGS: 72 13:46:32 -145.788690 0.0100 BFGS: 73 13:46:32 -145.788771 0.0109 BFGS: 74 13:46:32 -145.788828 0.0109 BFGS: 75 13:46:33 -145.788856 0.0089 BFGS: 76 13:46:33 -145.788871 0.0081 BFGS: 77 13:46:33 -145.788885 0.0085 BFGS: 78 13:46:33 -145.788900 0.0086 BFGS: 79 13:46:33 -145.788913 0.0067 BFGS: 80 13:46:33 -145.788924 0.0052 BFGS: 81 13:46:33 -145.788931 0.0038 BFGS: 82 13:46:33 -145.788935 0.0037 BFGS: 83 13:46:33 -145.788938 0.0035 BFGS: 84 13:46:33 -145.788940 0.0034 BFGS: 85 13:46:33 -145.788943 0.0033 BFGS: 86 13:46:34 -145.788946 0.0031 BFGS: 87 13:46:34 -145.788948 0.0030 BFGS: 88 13:46:34 -145.788951 0.0028 BFGS: 89 13:46:34 -145.788954 0.0037 BFGS: 90 13:46:34 -145.788958 0.0041 BFGS: 91 13:46:34 -145.788962 0.0040 BFGS: 92 13:46:34 -145.788968 0.0048 BFGS: 93 13:46:34 -145.788977 0.0066 BFGS: 94 13:46:34 -145.788989 0.0068 BFGS: 95 13:46:34 -145.789002 0.0060 BFGS: 96 13:46:34 -145.789011 0.0055 BFGS: 97 13:46:34 -145.789015 0.0037 BFGS: 98 13:46:34 -145.789018 0.0031 BFGS: 99 13:46:34 -145.789020 0.0027 BFGS: 100 13:46:34 -145.789023 0.0035 BFGS: 101 13:46:35 -145.789025 0.0031 BFGS: 102 13:46:35 -145.789027 0.0031 BFGS: 103 13:46:35 -145.789030 0.0029 BFGS: 104 13:46:35 -145.789033 0.0031 BFGS: 105 13:46:35 -145.789036 0.0027 BFGS: 106 13:46:35 -145.789038 0.0022 BFGS: 107 13:46:35 -145.789040 0.0020 BFGS: 108 13:46:35 -145.789041 0.0019 BFGS: 109 13:46:35 -145.789042 0.0019 BFGS: 110 13:46:35 -145.789043 0.0021 BFGS: 111 13:46:35 -145.789044 0.0019 BFGS: 112 13:46:35 -145.789045 0.0014 BFGS: 113 13:46:36 -145.789045 0.0014 BFGS: 114 13:46:36 -145.789046 0.0016 BFGS: 115 13:46:36 -145.789047 0.0021 BFGS: 116 13:46:36 -145.789048 0.0023 BFGS: 117 13:46:36 -145.789050 0.0019 BFGS: 118 13:46:36 -145.789051 0.0020 BFGS: 119 13:46:36 -145.789052 0.0015 BFGS: 120 13:46:36 -145.789053 0.0012 BFGS: 121 13:46:36 -145.789053 0.0013 BFGS: 122 13:46:36 -145.789054 0.0015 BFGS: 123 13:46:37 -145.789054 0.0015 BFGS: 124 13:46:37 -145.789055 0.0015 BFGS: 125 13:46:37 -145.789055 0.0014 BFGS: 126 13:46:37 -145.789056 0.0012 BFGS: 127 13:46:37 -145.789057 0.0012 BFGS: 128 13:46:37 -145.789057 0.0012 BFGS: 129 13:46:37 -145.789058 0.0012 BFGS: 130 13:46:37 -145.789058 0.0013 BFGS: 131 13:46:37 -145.789059 0.0016 BFGS: 132 13:46:38 -145.789060 0.0019 BFGS: 133 13:46:38 -145.789061 0.0019 BFGS: 134 13:46:38 -145.789063 0.0018 BFGS: 135 13:46:38 -145.789064 0.0015 BFGS: 136 13:46:38 -145.789065 0.0017 BFGS: 137 13:46:38 -145.789066 0.0013 BFGS: 138 13:46:38 -145.789066 0.0007 BFGS: 139 13:46:38 -145.789066 0.0006 BFGS: 140 13:46:38 -145.789066 0.0006 BFGS: 141 13:46:39 -145.789066 0.0006 BFGS: 142 13:46:39 -145.789066 0.0006 BFGS: 143 13:46:39 -145.789067 0.0005 BFGS: 144 13:46:39 -145.789067 0.0005 BFGS: 145 13:46:39 -145.789067 0.0005 BFGS: 146 13:46:39 -145.789067 0.0004 BFGS: 147 13:46:39 -145.789067 0.0004 BFGS: 148 13:46:39 -145.789067 0.0004 BFGS: 149 13:46:39 -145.789067 0.0004 BFGS: 150 13:46:39 -145.789067 0.0004 BFGS: 151 13:46:39 -145.789067 0.0004 BFGS: 152 13:46:39 -145.789067 0.0005 BFGS: 153 13:46:40 -145.789067 0.0004 BFGS: 154 13:46:40 -145.789067 0.0003 BFGS: 155 13:46:40 -145.789067 0.0002 BFGS: 156 13:46:40 -145.789067 0.0002 BFGS: 157 13:46:40 -145.789067 0.0002 BFGS: 158 13:46:40 -145.789067 0.0001 BFGS: 159 13:46:40 -145.789067 0.0001 BFGS: 160 13:46:40 -145.789067 0.0001 BFGS: 161 13:46:40 -145.789067 0.0001 BFGS: 162 13:46:40 -145.789067 0.0001 BFGS: 163 13:46:41 -145.789067 0.0000 BFGS: 164 13:46:41 -145.789067 0.0000 BFGS: 165 13:46:41 -145.789067 0.0000 BFGS: 166 13:46:41 -145.789067 0.0000 BFGS: 167 13:46:41 -145.789067 0.0000 BFGS: 168 13:46:41 -145.789067 0.0000 BFGS: 169 13:46:41 -145.789067 0.0000 BFGS: 170 13:46:41 -145.789067 0.0000 BFGS: 171 13:46:41 -145.789067 0.0000 BFGS: 172 13:46:41 -145.789067 0.0000 BFGS: 173 13:46:41 -145.789067 0.0000 BFGS: 174 13:46:41 -145.789067 0.0000 BFGS: 175 13:46:42 -145.789067 0.0000 BFGS: 176 13:46:42 -145.789067 0.0000 BFGS: 177 13:46:42 -145.789067 0.0000 BFGS: 178 13:46:42 -145.789067 0.0000 BFGS: 179 13:46:42 -145.789067 0.0000 BFGS: 180 13:46:42 -145.789067 0.0000 BFGS: 181 13:46:42 -145.789067 0.0000 BFGS: 182 13:46:42 -145.789067 0.0000 BFGS: 183 13:46:42 -145.789067 0.0000 BFGS: 184 13:46:42 -145.789067 0.0000 BFGS: 185 13:46:42 -145.789067 0.0000 BFGS: 186 13:46:43 -145.789067 0.0000 BFGS: 187 13:46:43 -145.789067 0.0000 BFGS: 188 13:46:43 -145.789067 0.0000 BFGS: 189 13:46:43 -145.789067 0.0000 BFGS: 190 13:46:43 -145.789067 0.0000 BFGS: 191 13:46:43 -145.789067 0.0000 BFGS: 192 13:46:43 -145.789067 0.0000 BFGS: 193 13:46:43 -145.789067 0.0000 BFGS: 194 13:46:43 -145.789067 0.0000 BFGS: 195 13:46:43 -145.789067 0.0000 BFGS: 196 13:46:43 -145.789067 0.0000 BFGS: 197 13:46:44 -145.789067 0.0000 BFGS: 198 13:46:44 -145.789067 0.0000 BFGS: 199 13:46:44 -145.789067 0.0000 BFGS: 200 13:46:44 -145.789067 0.0000 BFGS: 201 13:46:44 -145.789067 0.0000 BFGS: 202 13:46:44 -145.789067 0.0000 BFGS: 203 13:46:44 -145.789067 0.0000 BFGS: 204 13:46:44 -145.789067 0.0000 BFGS: 205 13:46:44 -145.789067 0.0000 BFGS: 206 13:46:44 -145.789067 0.0000 BFGS: 207 13:46:44 -145.789067 0.0000 BFGS: 208 13:46:45 -145.789067 0.0000 BFGS: 209 13:46:45 -145.789067 0.0000 BFGS: 210 13:46:45 -145.789067 0.0000 BFGS: 211 13:46:45 -145.789067 0.0000 Minimization converged after 211 steps. Maximum force component: 1.0019035609607182e-08 eV/Angstrom Maximum stress component: 4.5401442403831506e-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([[4.864964816675743, -0.03218159253927052, 0.007758266373046279], [0.008586246270483964, 4.885140034953129, -0.019087102937198844], [1.7347509221778237, -1.2711554514357233, 11.114807201832978]]) forces = [[-1.20692309e-09 6.24007911e-10 8.60583999e-10] [ 1.20692309e-09 -6.24007911e-10 -8.60583999e-10] [-1.05049618e-09 2.04144432e-10 4.32121931e-09] [ 1.05049618e-09 -2.04144432e-10 -4.32121931e-09] [-1.30821219e-09 -1.10824272e-10 -1.86978337e-09] [ 1.30821219e-09 1.10824272e-10 1.86978337e-09] [ 1.98712704e-09 1.58004868e-09 2.51568716e-09] [-1.98712704e-09 -1.58004868e-09 -2.51568716e-09] [ 1.68623762e-09 -9.59770579e-10 -6.70687210e-09] [-1.68623762e-09 9.59770579e-10 6.70687210e-09] [-2.65734784e-09 5.57234670e-10 -1.59167748e-09] [ 2.65734784e-09 -5.57234670e-10 1.59167748e-09] [ 1.61593691e-09 6.93372666e-10 1.83915692e-09] [-1.61593691e-09 -6.93372666e-10 -1.83915692e-09] [-8.15482780e-10 -1.14783282e-09 1.00190356e-08] [ 8.15482780e-10 1.14783282e-09 -1.00190356e-08] [-5.24275287e-09 -1.89118451e-10 -2.26742268e-10] [ 5.24275287e-09 1.89118451e-10 2.26742268e-10] [-1.01886619e-09 -3.46741249e-09 1.75110808e-09] [ 1.01886619e-09 3.46741249e-09 -1.75110808e-09] [ 1.34369380e-09 2.26999213e-09 2.37355421e-09] [-1.34369380e-09 -2.26999213e-09 -2.37355421e-09] [ 3.19820675e-09 -1.35877702e-09 2.84734391e-10] [-3.19820675e-09 1.35877702e-09 -2.84734391e-10] [-3.05115887e-09 -1.59729043e-09 1.47059555e-09] [ 3.05115887e-09 1.59729043e-09 -1.47059555e-09] [ 3.48678456e-09 2.04702915e-09 2.95788843e-10] [-3.48678456e-09 -2.04702915e-09 -2.95788843e-10]] stress = [-4.44557405e-11 -4.54014424e-11 -1.24595434e-11 9.51197087e-12 -2.56045823e-11 -8.63297972e-12] energy per atom = -5.206752399775949 =============================================== 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.