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_002 ==== 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 17:30:15 -138.522593 2.6138 BFGS: 1 17:30:15 -139.004972 2.5790 BFGS: 2 17:30:15 -139.589118 2.5238 BFGS: 3 17:30:15 -140.112469 2.4604 BFGS: 4 17:30:15 -140.582461 2.3905 BFGS: 5 17:30:15 -141.006814 2.3156 BFGS: 6 17:30:15 -141.392679 2.2372 BFGS: 7 17:30:15 -141.746049 2.1563 BFGS: 8 17:30:15 -142.071577 2.0736 BFGS: 9 17:30:15 -142.372678 1.9898 BFGS: 10 17:30:15 -142.651773 1.9053 BFGS: 11 17:30:15 -142.910579 1.8202 BFGS: 12 17:30:15 -143.150360 1.7350 BFGS: 13 17:30:15 -143.372137 1.6497 BFGS: 14 17:30:15 -143.576832 1.5646 BFGS: 15 17:30:16 -143.765373 1.4799 BFGS: 16 17:30:16 -143.938742 1.3957 BFGS: 17 17:30:16 -144.098000 1.3124 BFGS: 18 17:30:16 -144.244282 1.2300 BFGS: 19 17:30:16 -144.378779 1.1486 BFGS: 20 17:30:16 -144.502690 1.0684 BFGS: 21 17:30:16 -144.617175 0.9893 BFGS: 22 17:30:16 -144.723293 0.9115 BFGS: 23 17:30:16 -144.821969 0.8349 BFGS: 24 17:30:16 -144.913970 0.7595 BFGS: 25 17:30:16 -144.999904 0.6852 BFGS: 26 17:30:16 -145.080229 0.6120 BFGS: 27 17:30:16 -145.155283 0.5400 BFGS: 28 17:30:16 -145.225309 0.4858 BFGS: 29 17:30:16 -145.290500 0.4752 BFGS: 30 17:30:16 -145.351033 0.4603 BFGS: 31 17:30:16 -145.407118 0.4402 BFGS: 32 17:30:16 -145.459044 0.4142 BFGS: 33 17:30:16 -145.507236 0.3810 BFGS: 34 17:30:16 -145.552319 0.3413 BFGS: 35 17:30:16 -145.595204 0.2982 BFGS: 36 17:30:16 -145.637212 0.3027 BFGS: 37 17:30:16 -145.677521 0.2721 BFGS: 38 17:30:16 -145.700913 0.2194 BFGS: 39 17:30:16 -145.721463 0.1425 BFGS: 40 17:30:16 -145.726924 0.1651 BFGS: 41 17:30:16 -145.730807 0.1702 BFGS: 42 17:30:16 -145.735591 0.1536 BFGS: 43 17:30:16 -145.740788 0.1480 BFGS: 44 17:30:16 -145.745066 0.1687 BFGS: 45 17:30:16 -145.748830 0.1779 BFGS: 46 17:30:16 -145.753106 0.1716 BFGS: 47 17:30:16 -145.758080 0.1459 BFGS: 48 17:30:16 -145.762517 0.1133 BFGS: 49 17:30:16 -145.765924 0.1027 BFGS: 50 17:30:16 -145.769060 0.0757 BFGS: 51 17:30:16 -145.772483 0.0724 BFGS: 52 17:30:16 -145.775607 0.0666 BFGS: 53 17:30:16 -145.777991 0.0917 BFGS: 54 17:30:16 -145.779936 0.0848 BFGS: 55 17:30:16 -145.781785 0.0837 BFGS: 56 17:30:16 -145.783510 0.0707 BFGS: 57 17:30:16 -145.784960 0.0658 BFGS: 58 17:30:16 -145.786092 0.0543 BFGS: 59 17:30:16 -145.786904 0.0345 BFGS: 60 17:30:16 -145.787381 0.0311 BFGS: 61 17:30:16 -145.787650 0.0330 BFGS: 62 17:30:16 -145.787871 0.0279 BFGS: 63 17:30:16 -145.788074 0.0191 BFGS: 64 17:30:16 -145.788210 0.0189 BFGS: 65 17:30:16 -145.788282 0.0181 BFGS: 66 17:30:16 -145.788334 0.0174 BFGS: 67 17:30:16 -145.788396 0.0169 BFGS: 68 17:30:16 -145.788464 0.0155 BFGS: 69 17:30:16 -145.788520 0.0138 BFGS: 70 17:30:16 -145.788564 0.0130 BFGS: 71 17:30:16 -145.788616 0.0120 BFGS: 72 17:30:16 -145.788690 0.0100 BFGS: 73 17:30:16 -145.788771 0.0109 BFGS: 74 17:30:16 -145.788828 0.0109 BFGS: 75 17:30:16 -145.788856 0.0089 BFGS: 76 17:30:16 -145.788871 0.0081 BFGS: 77 17:30:16 -145.788885 0.0085 BFGS: 78 17:30:16 -145.788900 0.0086 BFGS: 79 17:30:16 -145.788913 0.0067 BFGS: 80 17:30:16 -145.788924 0.0052 BFGS: 81 17:30:16 -145.788931 0.0038 BFGS: 82 17:30:16 -145.788935 0.0037 BFGS: 83 17:30:16 -145.788938 0.0035 BFGS: 84 17:30:16 -145.788940 0.0034 BFGS: 85 17:30:16 -145.788943 0.0033 BFGS: 86 17:30:16 -145.788946 0.0031 BFGS: 87 17:30:16 -145.788948 0.0030 BFGS: 88 17:30:16 -145.788951 0.0028 BFGS: 89 17:30:16 -145.788954 0.0037 BFGS: 90 17:30:16 -145.788958 0.0041 BFGS: 91 17:30:16 -145.788962 0.0040 BFGS: 92 17:30:16 -145.788968 0.0048 BFGS: 93 17:30:16 -145.788977 0.0066 BFGS: 94 17:30:16 -145.788989 0.0068 BFGS: 95 17:30:16 -145.789002 0.0060 BFGS: 96 17:30:16 -145.789011 0.0055 BFGS: 97 17:30:16 -145.789015 0.0037 BFGS: 98 17:30:16 -145.789018 0.0031 BFGS: 99 17:30:16 -145.789020 0.0027 BFGS: 100 17:30:16 -145.789023 0.0035 BFGS: 101 17:30:16 -145.789025 0.0031 BFGS: 102 17:30:16 -145.789027 0.0031 BFGS: 103 17:30:16 -145.789030 0.0029 BFGS: 104 17:30:16 -145.789033 0.0031 BFGS: 105 17:30:16 -145.789036 0.0027 BFGS: 106 17:30:16 -145.789038 0.0022 BFGS: 107 17:30:16 -145.789040 0.0020 BFGS: 108 17:30:16 -145.789041 0.0019 BFGS: 109 17:30:16 -145.789042 0.0019 BFGS: 110 17:30:16 -145.789043 0.0021 BFGS: 111 17:30:16 -145.789044 0.0019 BFGS: 112 17:30:16 -145.789045 0.0014 BFGS: 113 17:30:16 -145.789045 0.0014 BFGS: 114 17:30:16 -145.789046 0.0016 BFGS: 115 17:30:16 -145.789047 0.0021 BFGS: 116 17:30:16 -145.789048 0.0023 BFGS: 117 17:30:16 -145.789050 0.0019 BFGS: 118 17:30:16 -145.789051 0.0020 BFGS: 119 17:30:16 -145.789052 0.0015 BFGS: 120 17:30:16 -145.789053 0.0012 BFGS: 121 17:30:16 -145.789053 0.0013 BFGS: 122 17:30:16 -145.789054 0.0015 BFGS: 123 17:30:16 -145.789054 0.0015 BFGS: 124 17:30:16 -145.789055 0.0015 BFGS: 125 17:30:16 -145.789055 0.0014 BFGS: 126 17:30:16 -145.789056 0.0012 BFGS: 127 17:30:16 -145.789057 0.0012 BFGS: 128 17:30:16 -145.789057 0.0012 BFGS: 129 17:30:16 -145.789058 0.0012 BFGS: 130 17:30:16 -145.789058 0.0013 BFGS: 131 17:30:16 -145.789059 0.0016 BFGS: 132 17:30:16 -145.789060 0.0019 BFGS: 133 17:30:16 -145.789061 0.0019 BFGS: 134 17:30:16 -145.789063 0.0018 BFGS: 135 17:30:16 -145.789064 0.0015 BFGS: 136 17:30:16 -145.789065 0.0017 BFGS: 137 17:30:16 -145.789066 0.0013 BFGS: 138 17:30:16 -145.789066 0.0007 BFGS: 139 17:30:16 -145.789066 0.0006 BFGS: 140 17:30:16 -145.789066 0.0006 BFGS: 141 17:30:16 -145.789066 0.0006 BFGS: 142 17:30:16 -145.789066 0.0006 BFGS: 143 17:30:16 -145.789067 0.0005 BFGS: 144 17:30:16 -145.789067 0.0005 BFGS: 145 17:30:16 -145.789067 0.0005 BFGS: 146 17:30:16 -145.789067 0.0004 BFGS: 147 17:30:17 -145.789067 0.0004 BFGS: 148 17:30:17 -145.789067 0.0004 BFGS: 149 17:30:17 -145.789067 0.0004 BFGS: 150 17:30:17 -145.789067 0.0004 BFGS: 151 17:30:17 -145.789067 0.0004 BFGS: 152 17:30:17 -145.789067 0.0005 BFGS: 153 17:30:17 -145.789067 0.0004 BFGS: 154 17:30:17 -145.789067 0.0003 BFGS: 155 17:30:17 -145.789067 0.0002 BFGS: 156 17:30:17 -145.789067 0.0002 BFGS: 157 17:30:17 -145.789067 0.0002 BFGS: 158 17:30:17 -145.789067 0.0001 BFGS: 159 17:30:17 -145.789067 0.0001 BFGS: 160 17:30:17 -145.789067 0.0001 BFGS: 161 17:30:17 -145.789067 0.0001 BFGS: 162 17:30:17 -145.789067 0.0001 BFGS: 163 17:30:17 -145.789067 0.0000 BFGS: 164 17:30:17 -145.789067 0.0000 BFGS: 165 17:30:17 -145.789067 0.0000 BFGS: 166 17:30:17 -145.789067 0.0000 BFGS: 167 17:30:17 -145.789067 0.0000 BFGS: 168 17:30:17 -145.789067 0.0000 BFGS: 169 17:30:17 -145.789067 0.0000 BFGS: 170 17:30:17 -145.789067 0.0000 BFGS: 171 17:30:17 -145.789067 0.0000 BFGS: 172 17:30:17 -145.789067 0.0000 BFGS: 173 17:30:17 -145.789067 0.0000 BFGS: 174 17:30:17 -145.789067 0.0000 BFGS: 175 17:30:17 -145.789067 0.0000 BFGS: 176 17:30:17 -145.789067 0.0000 BFGS: 177 17:30:17 -145.789067 0.0000 BFGS: 178 17:30:17 -145.789067 0.0000 BFGS: 179 17:30:17 -145.789067 0.0000 BFGS: 180 17:30:17 -145.789067 0.0000 BFGS: 181 17:30:17 -145.789067 0.0000 BFGS: 182 17:30:17 -145.789067 0.0000 BFGS: 183 17:30:17 -145.789067 0.0000 BFGS: 184 17:30:17 -145.789067 0.0000 BFGS: 185 17:30:17 -145.789067 0.0000 BFGS: 186 17:30:17 -145.789067 0.0000 BFGS: 187 17:30:17 -145.789067 0.0000 BFGS: 188 17:30:17 -145.789067 0.0000 BFGS: 189 17:30:17 -145.789067 0.0000 BFGS: 190 17:30:17 -145.789067 0.0000 BFGS: 191 17:30:17 -145.789067 0.0000 BFGS: 192 17:30:17 -145.789067 0.0000 BFGS: 193 17:30:17 -145.789067 0.0000 BFGS: 194 17:30:17 -145.789067 0.0000 BFGS: 195 17:30:17 -145.789067 0.0000 BFGS: 196 17:30:17 -145.789067 0.0000 BFGS: 197 17:30:17 -145.789067 0.0000 BFGS: 198 17:30:17 -145.789067 0.0000 BFGS: 199 17:30:17 -145.789067 0.0000 BFGS: 200 17:30:17 -145.789067 0.0000 BFGS: 201 17:30:17 -145.789067 0.0000 BFGS: 202 17:30:17 -145.789067 0.0000 BFGS: 203 17:30:17 -145.789067 0.0000 BFGS: 204 17:30:17 -145.789067 0.0000 BFGS: 205 17:30:17 -145.789067 0.0000 BFGS: 206 17:30:17 -145.789067 0.0000 BFGS: 207 17:30:17 -145.789067 0.0000 BFGS: 208 17:30:17 -145.789067 0.0000 BFGS: 209 17:30:17 -145.789067 0.0000 BFGS: 210 17:30:17 -145.789067 0.0000 BFGS: 211 17:30:17 -145.789067 0.0000 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.