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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_001 ==== 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 16:55:25 -138.522593 2.613750 BFGS: 1 16:55:26 -139.004972 2.579032 BFGS: 2 16:55:26 -139.589118 2.523843 BFGS: 3 16:55:27 -140.112469 2.460412 BFGS: 4 16:55:28 -140.582461 2.390467 BFGS: 5 16:55:28 -141.006814 2.315606 BFGS: 6 16:55:28 -141.392679 2.237185 BFGS: 7 16:55:29 -141.746049 2.156265 BFGS: 8 16:55:30 -142.071577 2.073630 BFGS: 9 16:55:30 -142.372678 1.989835 BFGS: 10 16:55:31 -142.651773 1.905275 BFGS: 11 16:55:31 -142.910579 1.820241 BFGS: 12 16:55:32 -143.150360 1.734966 BFGS: 13 16:55:32 -143.372137 1.649662 BFGS: 14 16:55:33 -143.576832 1.564555 BFGS: 15 16:55:33 -143.765373 1.479854 BFGS: 16 16:55:33 -143.938742 1.395744 BFGS: 17 16:55:34 -144.098000 1.312397 BFGS: 18 16:55:34 -144.244282 1.229969 BFGS: 19 16:55:35 -144.378779 1.148590 BFGS: 20 16:55:35 -144.502690 1.068352 BFGS: 21 16:55:36 -144.617175 0.989313 BFGS: 22 16:55:36 -144.723293 0.911494 BFGS: 23 16:55:36 -144.821969 0.834884 BFGS: 24 16:55:37 -144.913970 0.759455 BFGS: 25 16:55:37 -144.999904 0.685173 BFGS: 26 16:55:38 -145.080229 0.612009 BFGS: 27 16:55:38 -145.155283 0.539964 BFGS: 28 16:55:39 -145.225309 0.485757 BFGS: 29 16:55:39 -145.290500 0.475229 BFGS: 30 16:55:40 -145.351033 0.460284 BFGS: 31 16:55:40 -145.407118 0.440247 BFGS: 32 16:55:41 -145.459044 0.414228 BFGS: 33 16:55:42 -145.507236 0.381003 BFGS: 34 16:55:42 -145.552319 0.341344 BFGS: 35 16:55:43 -145.595204 0.298180 BFGS: 36 16:55:43 -145.637212 0.302732 BFGS: 37 16:55:44 -145.677521 0.272096 BFGS: 38 16:55:44 -145.700913 0.219399 BFGS: 39 16:55:45 -145.721463 0.142546 BFGS: 40 16:55:45 -145.726924 0.165127 BFGS: 41 16:55:46 -145.730807 0.170179 BFGS: 42 16:55:46 -145.735591 0.153556 BFGS: 43 16:55:47 -145.740788 0.147952 BFGS: 44 16:55:47 -145.745066 0.168668 BFGS: 45 16:55:48 -145.748830 0.177947 BFGS: 46 16:55:48 -145.753106 0.171637 BFGS: 47 16:55:48 -145.758080 0.145919 BFGS: 48 16:55:49 -145.762517 0.113318 BFGS: 49 16:55:49 -145.765924 0.102655 BFGS: 50 16:55:50 -145.769060 0.075729 BFGS: 51 16:55:50 -145.772483 0.072424 BFGS: 52 16:55:51 -145.775607 0.066627 BFGS: 53 16:55:51 -145.777991 0.091663 BFGS: 54 16:55:52 -145.779936 0.084795 BFGS: 55 16:55:52 -145.781785 0.083686 BFGS: 56 16:55:53 -145.783510 0.070692 BFGS: 57 16:55:53 -145.784960 0.065812 BFGS: 58 16:55:54 -145.786092 0.054318 BFGS: 59 16:55:54 -145.786904 0.034464 BFGS: 60 16:55:55 -145.787381 0.031141 BFGS: 61 16:55:55 -145.787650 0.033031 BFGS: 62 16:55:56 -145.787871 0.027889 BFGS: 63 16:55:57 -145.788074 0.019104 BFGS: 64 16:55:57 -145.788210 0.018899 BFGS: 65 16:55:58 -145.788282 0.018104 BFGS: 66 16:55:58 -145.788334 0.017413 BFGS: 67 16:55:59 -145.788396 0.016919 BFGS: 68 16:55:59 -145.788464 0.015530 BFGS: 69 16:56:00 -145.788520 0.013792 BFGS: 70 16:56:00 -145.788564 0.013030 BFGS: 71 16:56:01 -145.788616 0.012050 BFGS: 72 16:56:01 -145.788690 0.009959 BFGS: 73 16:56:02 -145.788771 0.010864 BFGS: 74 16:56:02 -145.788828 0.010930 BFGS: 75 16:56:03 -145.788856 0.008857 BFGS: 76 16:56:03 -145.788871 0.008056 BFGS: 77 16:56:04 -145.788885 0.008535 BFGS: 78 16:56:04 -145.788900 0.008595 BFGS: 79 16:56:05 -145.788913 0.006690 BFGS: 80 16:56:05 -145.788924 0.005157 BFGS: 81 16:56:05 -145.788931 0.003778 BFGS: 82 16:56:06 -145.788935 0.003680 BFGS: 83 16:56:06 -145.788938 0.003523 BFGS: 84 16:56:07 -145.788940 0.003389 BFGS: 85 16:56:07 -145.788943 0.003273 BFGS: 86 16:56:08 -145.788946 0.003147 BFGS: 87 16:56:08 -145.788948 0.003001 BFGS: 88 16:56:09 -145.788951 0.002825 BFGS: 89 16:56:09 -145.788954 0.003673 BFGS: 90 16:56:10 -145.788958 0.004052 BFGS: 91 16:56:10 -145.788962 0.003976 BFGS: 92 16:56:11 -145.788968 0.004797 BFGS: 93 16:56:11 -145.788977 0.006578 BFGS: 94 16:56:12 -145.788989 0.006801 BFGS: 95 16:56:12 -145.789002 0.005966 BFGS: 96 16:56:13 -145.789011 0.005539 BFGS: 97 16:56:13 -145.789015 0.003722 BFGS: 98 16:56:14 -145.789018 0.003064 BFGS: 99 16:56:14 -145.789020 0.002657 BFGS: 100 16:56:15 -145.789023 0.003454 BFGS: 101 16:56:15 -145.789025 0.003089 BFGS: 102 16:56:16 -145.789027 0.003084 BFGS: 103 16:56:16 -145.789030 0.002946 BFGS: 104 16:56:17 -145.789033 0.003137 BFGS: 105 16:56:17 -145.789036 0.002683 BFGS: 106 16:56:18 -145.789038 0.002191 BFGS: 107 16:56:18 -145.789040 0.001991 BFGS: 108 16:56:19 -145.789041 0.001911 BFGS: 109 16:56:20 -145.789042 0.001934 BFGS: 110 16:56:20 -145.789043 0.002067 BFGS: 111 16:56:21 -145.789044 0.001931 BFGS: 112 16:56:21 -145.789045 0.001433 BFGS: 113 16:56:22 -145.789045 0.001421 BFGS: 114 16:56:22 -145.789046 0.001573 BFGS: 115 16:56:23 -145.789047 0.002125 BFGS: 116 16:56:23 -145.789048 0.002337 BFGS: 117 16:56:24 -145.789050 0.001899 BFGS: 118 16:56:25 -145.789051 0.002001 BFGS: 119 16:56:25 -145.789052 0.001469 BFGS: 120 16:56:26 -145.789053 0.001239 BFGS: 121 16:56:26 -145.789053 0.001329 BFGS: 122 16:56:27 -145.789054 0.001476 BFGS: 123 16:56:27 -145.789054 0.001529 BFGS: 124 16:56:28 -145.789055 0.001477 BFGS: 125 16:56:28 -145.789055 0.001355 BFGS: 126 16:56:29 -145.789056 0.001212 BFGS: 127 16:56:29 -145.789057 0.001162 BFGS: 128 16:56:30 -145.789057 0.001179 BFGS: 129 16:56:30 -145.789058 0.001224 BFGS: 130 16:56:31 -145.789058 0.001326 BFGS: 131 16:56:31 -145.789059 0.001623 BFGS: 132 16:56:32 -145.789060 0.001874 BFGS: 133 16:56:32 -145.789061 0.001872 BFGS: 134 16:56:33 -145.789063 0.001811 BFGS: 135 16:56:33 -145.789064 0.001544 BFGS: 136 16:56:34 -145.789065 0.001674 BFGS: 137 16:56:34 -145.789066 0.001283 BFGS: 138 16:56:35 -145.789066 0.000742 BFGS: 139 16:56:35 -145.789066 0.000637 BFGS: 140 16:56:36 -145.789066 0.000626 BFGS: 141 16:56:36 -145.789066 0.000594 BFGS: 142 16:56:36 -145.789066 0.000616 BFGS: 143 16:56:37 -145.789067 0.000528 BFGS: 144 16:56:37 -145.789067 0.000484 BFGS: 145 16:56:38 -145.789067 0.000462 BFGS: 146 16:56:38 -145.789067 0.000439 BFGS: 147 16:56:39 -145.789067 0.000415 BFGS: 148 16:56:39 -145.789067 0.000388 BFGS: 149 16:56:40 -145.789067 0.000355 BFGS: 150 16:56:40 -145.789067 0.000431 BFGS: 151 16:56:41 -145.789067 0.000429 BFGS: 152 16:56:41 -145.789067 0.000469 BFGS: 153 16:56:42 -145.789067 0.000359 BFGS: 154 16:56:42 -145.789067 0.000266 BFGS: 155 16:56:43 -145.789067 0.000241 BFGS: 156 16:56:43 -145.789067 0.000187 BFGS: 157 16:56:44 -145.789067 0.000155 BFGS: 158 16:56:44 -145.789067 0.000137 BFGS: 159 16:56:45 -145.789067 0.000111 BFGS: 160 16:56:45 -145.789067 0.000094 BFGS: 161 16:56:46 -145.789067 0.000081 BFGS: 162 16:56:46 -145.789067 0.000060 BFGS: 163 16:56:46 -145.789067 0.000044 BFGS: 164 16:56:47 -145.789067 0.000030 BFGS: 165 16:56:47 -145.789067 0.000015 BFGS: 166 16:56:48 -145.789067 0.000012 BFGS: 167 16:56:48 -145.789067 0.000009 BFGS: 168 16:56:49 -145.789067 0.000005 BFGS: 169 16:56:49 -145.789067 0.000003 BFGS: 170 16:56:50 -145.789067 0.000003 BFGS: 171 16:56:50 -145.789067 0.000002 BFGS: 172 16:56:51 -145.789067 0.000001 BFGS: 173 16:56:51 -145.789067 0.000001 BFGS: 174 16:56:51 -145.789067 0.000001 BFGS: 175 16:56:52 -145.789067 0.000001 BFGS: 176 16:56:52 -145.789067 0.000000 BFGS: 177 16:56:53 -145.789067 0.000000 BFGS: 178 16:56:53 -145.789067 0.000000 BFGS: 179 16:56:54 -145.789067 0.000000 BFGS: 180 16:56:54 -145.789067 0.000000 BFGS: 181 16:56:55 -145.789067 0.000000 BFGS: 182 16:56:55 -145.789067 0.000000 BFGS: 183 16:56:56 -145.789067 0.000000 BFGS: 184 16:56:56 -145.789067 0.000000 BFGS: 185 16:56:57 -145.789067 0.000000 BFGS: 186 16:56:57 -145.789067 0.000000 BFGS: 187 16:56:57 -145.789067 0.000000 BFGS: 188 16:56:58 -145.789067 0.000000 BFGS: 189 16:56:58 -145.789067 0.000000 BFGS: 190 16:56:59 -145.789067 0.000000 BFGS: 191 16:56:59 -145.789067 0.000000 BFGS: 192 16:56:59 -145.789067 0.000000 BFGS: 193 16:57:00 -145.789067 0.000000 BFGS: 194 16:57:00 -145.789067 0.000000 BFGS: 195 16:57:01 -145.789067 0.000000 BFGS: 196 16:57:01 -145.789067 0.000000 BFGS: 197 16:57:02 -145.789067 0.000000 BFGS: 198 16:57:02 -145.789067 0.000000 BFGS: 199 16:57:02 -145.789067 0.000000 BFGS: 200 16:57:03 -145.789067 0.000000 BFGS: 201 16:57:03 -145.789067 0.000000 BFGS: 202 16:57:04 -145.789067 0.000000 BFGS: 203 16:57:04 -145.789067 0.000000 BFGS: 204 16:57:05 -145.789067 0.000000 BFGS: 205 16:57:05 -145.789067 0.000000 BFGS: 206 16:57:05 -145.789067 0.000000 BFGS: 207 16:57:06 -145.789067 0.000000 BFGS: 208 16:57:06 -145.789067 0.000000 BFGS: 209 16:57:07 -145.789067 0.000000 BFGS: 210 16:57:07 -145.789067 0.000000 BFGS: 211 16:57:07 -145.789067 0.000000 Minimization converged after 211 steps. Maximum force component: 1.0019070497725711e-08 eV/Angstrom Maximum stress component: 4.54020335904505e-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([[4.864964816675753, -0.03218159253919479, 0.007758266365147425], [0.008586246270384032, 4.8851400349531655, -0.019087102925653823], [1.7347509221956736, -1.2711554514618553, 11.11480720182716]]) forces = [[-1.20691644e-09 6.24037243e-10 8.60587369e-10] [ 1.20691644e-09 -6.24037243e-10 -8.60587369e-10] [-1.05050794e-09 2.04120243e-10 4.32122381e-09] [ 1.05050794e-09 -2.04120243e-10 -4.32122381e-09] [-1.30821887e-09 -1.10836187e-10 -1.86980201e-09] [ 1.30821887e-09 1.10836187e-10 1.86980201e-09] [ 1.98714245e-09 1.58008656e-09 2.51576387e-09] [-1.98714245e-09 -1.58008656e-09 -2.51576387e-09] [ 1.68625243e-09 -9.59799292e-10 -6.70687152e-09] [-1.68625243e-09 9.59799292e-10 6.70687152e-09] [-2.65729652e-09 5.57290269e-10 -1.59166796e-09] [ 2.65729652e-09 -5.57290269e-10 1.59166796e-09] [ 1.61593710e-09 6.93377218e-10 1.83905311e-09] [-1.61593710e-09 -6.93377218e-10 -1.83905311e-09] [-8.15475472e-10 -1.14779540e-09 1.00190705e-08] [ 8.15475472e-10 1.14779540e-09 -1.00190705e-08] [-5.24275546e-09 -1.89107385e-10 -2.26751472e-10] [ 5.24275546e-09 1.89107385e-10 2.26751472e-10] [-1.01884199e-09 -3.46743388e-09 1.75108882e-09] [ 1.01884199e-09 3.46743388e-09 -1.75108882e-09] [ 1.34368889e-09 2.27000288e-09 2.37348501e-09] [-1.34368889e-09 -2.27000288e-09 -2.37348501e-09] [ 3.19822146e-09 -1.35877291e-09 2.84791874e-10] [-3.19822146e-09 1.35877291e-09 -2.84791874e-10] [-3.05114198e-09 -1.59725639e-09 1.47059653e-09] [ 3.05114198e-09 1.59725639e-09 -1.47059653e-09] [ 3.48679180e-09 2.04699698e-09 2.95769457e-10] [-3.48679180e-09 -2.04699698e-09 -2.95769457e-10]] stress = [-4.44567819e-11 -4.54020336e-11 -1.24615421e-11 9.51201424e-12 -2.56048302e-11 -8.63350293e-12] energy per atom = -5.206752399775943 =============================================== 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.