element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 09:40:36 -79.263039 12.324770 BFGS: 1 09:40:36 -82.344084 4.029872 BFGS: 2 09:40:37 -83.340826 3.983777 BFGS: 3 09:40:37 -83.702431 3.506667 BFGS: 4 09:40:37 -83.947309 3.225204 BFGS: 5 09:40:37 -84.169734 3.004989 BFGS: 6 09:40:37 -84.381529 2.815398 BFGS: 7 09:40:37 -84.585164 2.644631 BFGS: 8 09:40:37 -84.780909 2.486829 BFGS: 9 09:40:37 -84.968461 2.338654 BFGS: 10 09:40:37 -85.147417 2.198062 BFGS: 11 09:40:37 -85.317421 2.063419 BFGS: 12 09:40:37 -85.478239 1.933607 BFGS: 13 09:40:37 -85.629744 1.807877 BFGS: 14 09:40:37 -85.771904 1.685733 BFGS: 15 09:40:37 -85.904759 1.566934 BFGS: 16 09:40:37 -86.028416 1.451342 BFGS: 17 09:40:37 -86.143032 1.338759 BFGS: 18 09:40:37 -86.248797 1.229010 BFGS: 19 09:40:37 -86.345922 1.121974 BFGS: 20 09:40:37 -86.434626 1.017541 BFGS: 21 09:40:37 -86.515138 0.915643 BFGS: 22 09:40:37 -86.587686 0.816204 BFGS: 23 09:40:37 -86.652504 0.719173 BFGS: 24 09:40:37 -86.709828 0.624504 BFGS: 25 09:40:37 -86.759897 0.532146 BFGS: 26 09:40:37 -86.802952 0.442073 BFGS: 27 09:40:38 -86.839245 0.354244 BFGS: 28 09:40:38 -86.869039 0.303703 BFGS: 29 09:40:38 -86.892625 0.321909 BFGS: 30 09:40:38 -86.910340 0.338359 BFGS: 31 09:40:38 -86.922635 0.352672 BFGS: 32 09:40:38 -86.930259 0.363955 BFGS: 33 09:40:38 -86.934537 0.367931 BFGS: 34 09:40:38 -86.939696 0.363800 BFGS: 35 09:40:38 -86.950205 0.346831 BFGS: 36 09:40:38 -86.961437 0.324765 BFGS: 37 09:40:38 -86.973361 0.299636 BFGS: 38 09:40:38 -86.985644 0.272452 BFGS: 39 09:40:38 -86.997909 0.243801 BFGS: 40 09:40:38 -87.009783 0.214069 BFGS: 41 09:40:38 -87.020916 0.183541 BFGS: 42 09:40:39 -87.031090 0.161847 BFGS: 43 09:40:39 -87.044144 0.309443 BFGS: 44 09:40:39 -87.139244 1.925375 BFGS: 45 09:40:39 -87.823626 8.097439 BFGS: 46 09:40:39 -90.275368 15.796057 BFGS: 47 09:40:39 -94.909414 5.326680 BFGS: 48 09:40:39 -95.144193 4.681195 BFGS: 49 09:40:39 -95.323760 4.295928 BFGS: 50 09:40:39 -95.491908 4.054794 BFGS: 51 09:40:39 -95.655946 3.824886 BFGS: 52 09:40:39 -95.817405 3.582716 BFGS: 53 09:40:39 -95.976356 3.323832 BFGS: 54 09:40:39 -96.129085 3.051515 BFGS: 55 09:40:39 -96.264012 2.788810 BFGS: 56 09:40:39 -96.383795 2.538283 BFGS: 57 09:40:39 -96.491416 2.303032 BFGS: 58 09:40:40 -96.589873 2.086052 BFGS: 59 09:40:40 -96.681873 1.889983 BFGS: 60 09:40:40 -96.769619 1.717042 BFGS: 61 09:40:40 -96.854756 1.568994 BFGS: 62 09:40:40 -96.938408 1.447017 BFGS: 63 09:40:40 -97.021294 1.351329 BFGS: 64 09:40:40 -97.103837 1.280580 BFGS: 65 09:40:40 -97.186248 1.231280 BFGS: 66 09:40:40 -97.268557 1.197782 BFGS: 67 09:40:40 -97.350630 1.173272 BFGS: 68 09:40:40 -97.432194 1.151425 BFGS: 69 09:40:40 -97.512893 1.127722 BFGS: 70 09:40:40 -97.592358 1.099881 BFGS: 71 09:40:40 -97.670293 1.067967 BFGS: 72 09:40:40 -97.746636 1.035232 BFGS: 73 09:40:41 -97.821855 1.008251 BFGS: 74 09:40:41 -97.897192 0.994494 BFGS: 75 09:40:41 -97.974152 1.001509 BFGS: 76 09:40:41 -98.060204 1.193665 BFGS: 77 09:40:41 -98.158263 1.382755 BFGS: 78 09:40:41 -98.258262 1.388881 BFGS: 79 09:40:41 -98.338852 1.069797 BFGS: 80 09:40:41 -98.384890 0.496242 BFGS: 81 09:40:41 -98.394349 0.151580 BFGS: 82 09:40:42 -98.395366 0.108970 BFGS: 83 09:40:42 -98.396779 0.089923 BFGS: 84 09:40:42 -98.397219 0.091402 BFGS: 85 09:40:42 -98.398087 0.114322 BFGS: 86 09:40:42 -98.399027 0.131541 BFGS: 87 09:40:42 -98.400089 0.093972 BFGS: 88 09:40:42 -98.400585 0.042119 BFGS: 89 09:40:42 -98.400691 0.013115 BFGS: 90 09:40:42 -98.400702 0.005713 BFGS: 91 09:40:42 -98.400703 0.004370 BFGS: 92 09:40:42 -98.400704 0.004140 BFGS: 93 09:40:42 -98.400704 0.004061 BFGS: 94 09:40:42 -98.400705 0.003992 BFGS: 95 09:40:42 -98.400706 0.003464 BFGS: 96 09:40:42 -98.400707 0.001699 BFGS: 97 09:40:42 -98.400707 0.000308 BFGS: 98 09:40:42 -98.400707 0.000054 BFGS: 99 09:40:42 -98.400707 0.000009 BFGS: 100 09:40:42 -98.400707 0.000001 BFGS: 101 09:40:43 -98.400707 0.000000 BFGS: 102 09:40:43 -98.400707 0.000000 BFGS: 103 09:40:43 -98.400707 0.000000 BFGS: 104 09:40:43 -98.400707 0.000000 Minimization converged after 104 steps. Maximum force component: 3.4194583137248102e-09 eV/Angstrom Maximum stress component: 1.4320986584989947e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.25 0.25 0.16820031] [0.75 0.75 0.16820031] [0.75 0.25 0.83179969] [0.25 0.75 0.83179969] [0.75 0.75 0.83179969] [0.25 0.25 0.83179969] [0.25 0.75 0.16820031] [0.75 0.25 0.16820031] [1. 0.82593476 0.67081763] [1. 0.17406524 0.67081763] [1. 0.82593476 0.32918237] [1. 0.17406524 0.32918237] [0.5 0.32593476 0.67081763] [0.5 0.67406524 0.67081763] [0.5 0.32593476 0.32918237] [0.5 0.67406524 0.32918237]] cellpar = Cell([[5.293181417062504, -7.005197670693333e-37, 0.0], [5.044243781417686e-37, 4.770581478794059, 0.0], [0.0, 0.0, 4.660619988811235]]) forces = [[-7.82921978e-31 1.03614873e-67 -2.04007062e-09] [-6.52434982e-31 1.05843522e-30 -2.04007062e-09] [ 0.00000000e+00 0.00000000e+00 2.04007062e-09] [ 1.04389597e-30 -3.05770174e-30 2.04007062e-09] [-6.52434982e-32 -1.99926653e-30 2.04007062e-09] [-5.21947986e-31 6.90765822e-68 2.04007062e-09] [-1.56584396e-30 -2.76369196e-30 -2.04007062e-09] [-1.98960336e-67 -1.88166261e-30 -2.04007062e-09] [ 2.62372499e-46 2.48138163e-09 -3.41945831e-09] [-2.62372499e-46 -2.48138163e-09 -3.41945831e-09] [ 3.26217491e-32 2.48138163e-09 3.41945831e-09] [-4.68937643e-32 -2.48138163e-09 3.41945831e-09] [ 2.62372499e-46 2.48138163e-09 -3.41945831e-09] [-2.62372499e-46 -2.48138163e-09 -3.41945831e-09] [ 2.62372499e-46 2.48138163e-09 3.41945831e-09] [-2.62372499e-46 -2.48138163e-09 3.41945831e-09]] stress = [ 2.88599381e-11 1.43209866e-10 -6.15578224e-12 0.00000000e+00 0.00000000e+00 -1.56200472e-32] energy per atom = -6.150044187824397 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 09:40:50 -57.895220 12.583509 BFGS: 1 09:40:50 -62.628308 8.967699 BFGS: 2 09:40:51 -66.110230 7.262313 BFGS: 3 09:40:51 -69.093611 6.008042 BFGS: 4 09:40:51 -71.405208 4.489699 BFGS: 5 09:40:51 -73.201062 3.249339 BFGS: 6 09:40:51 -74.461478 2.056293 BFGS: 7 09:40:51 -75.233022 1.709340 BFGS: 8 09:40:51 -75.583919 1.594017 BFGS: 9 09:40:51 -75.749114 1.499752 BFGS: 10 09:40:51 -75.839494 1.413333 BFGS: 11 09:40:51 -75.902856 1.329356 BFGS: 12 09:40:51 -75.957332 1.246050 BFGS: 13 09:40:51 -76.009125 1.163064 BFGS: 14 09:40:51 -76.060271 1.080444 BFGS: 15 09:40:51 -76.111390 0.998329 BFGS: 16 09:40:51 -76.162595 0.921521 BFGS: 17 09:40:51 -76.213803 0.935196 BFGS: 18 09:40:51 -76.264848 0.943141 BFGS: 19 09:40:51 -76.315526 0.946264 BFGS: 20 09:40:51 -76.365635 0.944261 BFGS: 21 09:40:51 -76.415534 0.927326 BFGS: 22 09:40:51 -76.466866 0.876965 BFGS: 23 09:40:51 -76.649108 2.370476 BFGS: 24 09:40:51 -77.291101 7.295625 BFGS: 25 09:40:51 -79.459117 14.226214 BFGS: 26 09:40:51 -84.025103 5.525215 BFGS: 27 09:40:51 -84.478384 4.170692 BFGS: 28 09:40:51 -84.732682 3.734154 BFGS: 29 09:40:51 -84.944723 3.421949 BFGS: 30 09:40:52 -85.134495 3.152877 BFGS: 31 09:40:52 -85.308708 2.901920 BFGS: 32 09:40:52 -85.471036 2.660146 BFGS: 33 09:40:52 -85.624726 2.425344 BFGS: 34 09:40:52 -85.759675 2.220736 BFGS: 35 09:40:52 -85.874837 2.056780 BFGS: 36 09:40:52 -85.978257 1.927371 BFGS: 37 09:40:52 -86.075299 1.827566 BFGS: 38 09:40:52 -86.169384 1.752874 BFGS: 39 09:40:52 -86.262633 1.698914 BFGS: 40 09:40:52 -86.356312 1.661287 BFGS: 41 09:40:52 -86.451112 1.635623 BFGS: 42 09:40:52 -86.547313 1.617781 BFGS: 43 09:40:52 -86.644881 1.604125 BFGS: 44 09:40:52 -86.743565 1.591765 BFGS: 45 09:40:52 -86.843060 1.578720 BFGS: 46 09:40:52 -86.943131 1.563896 BFGS: 47 09:40:52 -87.043591 1.546870 BFGS: 48 09:40:52 -87.144276 1.527249 BFGS: 49 09:40:52 -87.244968 1.503227 BFGS: 50 09:40:52 -87.345209 1.469553 BFGS: 51 09:40:52 -87.444050 1.417539 BFGS: 52 09:40:52 -87.540039 1.338205 BFGS: 53 09:40:52 -87.631624 1.226229 BFGS: 54 09:40:52 -87.717815 1.082509 BFGS: 55 09:40:52 -87.798646 0.913612 BFGS: 56 09:40:52 -87.875070 0.978629 BFGS: 57 09:40:52 -87.948443 1.092855 BFGS: 58 09:40:52 -88.020000 1.208415 BFGS: 59 09:40:52 -88.090588 1.303123 BFGS: 60 09:40:53 -88.160647 1.364833 BFGS: 61 09:40:53 -88.230323 1.388478 BFGS: 62 09:40:53 -88.299611 1.373301 BFGS: 63 09:40:53 -88.368510 1.320954 BFGS: 64 09:40:53 -88.437146 1.247797 BFGS: 65 09:40:53 -88.505880 1.260643 BFGS: 66 09:40:53 -88.574761 1.264001 BFGS: 67 09:40:53 -88.640125 1.343514 BFGS: 68 09:40:53 -88.703337 1.419777 BFGS: 69 09:40:53 -88.765533 1.492172 BFGS: 70 09:40:53 -88.827545 1.561053 BFGS: 71 09:40:53 -88.889923 1.643704 BFGS: 72 09:40:53 -88.952988 1.747432 BFGS: 73 09:40:53 -89.016906 1.847130 BFGS: 74 09:40:53 -89.081737 1.944030 BFGS: 75 09:40:53 -89.147476 2.039213 BFGS: 76 09:40:53 -89.214075 2.133189 BFGS: 77 09:40:53 -89.281423 2.226661 BFGS: 78 09:40:53 -89.349358 2.320295 BFGS: 79 09:40:53 -89.417660 2.414787 BFGS: 80 09:40:53 -89.486064 2.510665 BFGS: 81 09:40:53 -89.554537 2.608046 BFGS: 82 09:40:53 -89.623116 2.706962 BFGS: 83 09:40:53 -89.691837 2.807417 BFGS: 84 09:40:53 -89.760729 2.909394 BFGS: 85 09:40:53 -89.829812 3.012860 BFGS: 86 09:40:53 -89.899098 3.117768 BFGS: 87 09:40:53 -89.968590 3.224068 BFGS: 88 09:40:53 -90.038284 3.331694 BFGS: 89 09:40:53 -90.108167 3.440569 BFGS: 90 09:40:54 -90.178220 3.550605 BFGS: 91 09:40:54 -90.248410 3.661702 BFGS: 92 09:40:54 -90.318699 3.773741 BFGS: 93 09:40:54 -90.389036 3.886585 BFGS: 94 09:40:54 -90.459357 4.000074 BFGS: 95 09:40:54 -90.529587 4.114025 BFGS: 96 09:40:54 -90.599636 4.228219 BFGS: 97 09:40:54 -90.669394 4.342407 BFGS: 98 09:40:54 -90.738735 4.456292 BFGS: 99 09:40:54 -90.807509 4.569523 BFGS: 100 09:40:54 -90.875539 4.681688 BFGS: 101 09:40:54 -90.942621 4.792299 BFGS: 102 09:40:54 -91.008514 4.900761 BFGS: 103 09:40:54 -91.072937 5.006363 BFGS: 104 09:40:54 -91.135559 5.108238 BFGS: 105 09:40:54 -91.195997 5.205296 BFGS: 106 09:40:54 -91.253798 5.296180 BFGS: 107 09:40:54 -91.308436 5.518377 BFGS: 108 09:40:54 -91.359302 5.769714 BFGS: 109 09:40:54 -91.405699 6.029766 BFGS: 110 09:40:54 -91.446170 6.293441 BFGS: 111 09:40:54 -91.477681 6.533008 BFGS: 112 09:40:54 -91.502590 6.742716 BFGS: 113 09:40:54 -91.524174 6.916025 BFGS: 114 09:40:54 -91.546611 7.046474 BFGS: 115 09:40:54 -91.574640 7.129304 BFGS: 116 09:40:54 -91.613572 7.160605 BFGS: 117 09:40:54 -91.671010 7.130924 BFGS: 118 09:40:54 -91.763370 6.991225 BFGS: 119 09:40:55 -91.845232 6.825400 BFGS: 120 09:40:55 -91.926148 6.677561 BFGS: 121 09:40:55 -91.997617 6.560037 BFGS: 122 09:40:55 -92.075444 6.445531 BFGS: 123 09:40:55 -92.164873 6.332871 BFGS: 124 09:40:55 -92.269123 6.227645 BFGS: 125 09:40:55 -92.390641 6.136070 BFGS: 126 09:40:55 -92.528857 6.063215 BFGS: 127 09:40:55 -92.671311 6.013276 BFGS: 128 09:40:55 -92.821185 5.978137 BFGS: 129 09:40:55 -92.980583 5.950324 BFGS: 130 09:40:55 -93.151165 5.923297 BFGS: 131 09:40:55 -93.334448 5.891367 BFGS: 132 09:40:55 -93.531954 5.849481 BFGS: 133 09:40:55 -93.745285 5.792949 BFGS: 134 09:40:55 -93.976169 5.717160 BFGS: 135 09:40:55 -94.226491 5.617346 BFGS: 136 09:40:55 -94.498313 5.488268 BFGS: 137 09:40:55 -94.793928 5.323865 BFGS: 138 09:40:55 -95.115905 5.116741 BFGS: 139 09:40:55 -95.454983 4.866790 BFGS: 140 09:40:55 -95.768769 4.605210 BFGS: 141 09:40:55 -96.048785 4.346227 BFGS: 142 09:40:55 -96.303052 4.089607 BFGS: 143 09:40:55 -96.536722 3.835018 BFGS: 144 09:40:55 -96.753116 3.582173 BFGS: 145 09:40:55 -96.954488 3.330749 BFGS: 146 09:40:55 -97.142360 3.080378 BFGS: 147 09:40:56 -97.317726 2.830612 BFGS: 148 09:40:56 -97.481190 2.582045 BFGS: 149 09:40:56 -97.633055 2.336728 BFGS: 150 09:40:56 -97.773300 2.093932 BFGS: 151 09:40:56 -97.901828 1.852162 BFGS: 152 09:40:56 -98.018128 1.610173 BFGS: 153 09:40:56 -98.121476 1.366436 BFGS: 154 09:40:56 -98.210856 1.119397 BFGS: 155 09:40:56 -98.285010 0.867135 BFGS: 156 09:40:56 -98.342374 0.607146 BFGS: 157 09:40:56 -98.380929 0.334983 BFGS: 158 09:40:56 -98.397393 0.103463 BFGS: 159 09:40:56 -98.398295 0.093631 BFGS: 160 09:40:56 -98.400234 0.047190 BFGS: 161 09:40:56 -98.400562 0.038517 BFGS: 162 09:40:56 -98.400649 0.019338 BFGS: 163 09:40:56 -98.400682 0.013695 BFGS: 164 09:40:56 -98.400703 0.005638 BFGS: 165 09:40:56 -98.400707 0.001742 BFGS: 166 09:40:56 -98.400707 0.000797 BFGS: 167 09:40:56 -98.400707 0.000506 BFGS: 168 09:40:56 -98.400707 0.000134 BFGS: 169 09:40:56 -98.400707 0.000034 BFGS: 170 09:40:56 -98.400707 0.000012 BFGS: 171 09:40:56 -98.400707 0.000001 BFGS: 172 09:40:56 -98.400707 0.000000 BFGS: 173 09:40:56 -98.400707 0.000000 BFGS: 174 09:40:56 -98.400707 0.000000 Minimization converged after 174 steps. Maximum force component: 5.829458530476339e-09 eV/Angstrom Maximum stress component: 6.002496577732538e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.50000000e-01 2.50000000e-01 1.68200313e-01] [7.50000000e-01 7.50000000e-01 1.68200313e-01] [7.50000000e-01 2.50000000e-01 8.31799687e-01] [2.50000000e-01 7.50000000e-01 8.31799687e-01] [7.50000000e-01 7.50000000e-01 8.31799687e-01] [2.50000000e-01 2.50000000e-01 8.31799687e-01] [2.50000000e-01 7.50000000e-01 1.68200313e-01] [7.50000000e-01 2.50000000e-01 1.68200313e-01] [9.03851199e-17 1.74065239e-01 6.70817626e-01] [9.03851199e-17 8.25934761e-01 6.70817626e-01] [9.03851199e-17 1.74065239e-01 3.29182374e-01] [9.03851199e-17 8.25934761e-01 3.29182374e-01] [5.00000000e-01 6.74065239e-01 6.70817626e-01] [5.00000000e-01 3.25934761e-01 6.70817626e-01] [5.00000000e-01 6.74065239e-01 3.29182374e-01] [5.00000000e-01 3.25934761e-01 3.29182374e-01]] cellpar = Cell([[5.293181417041896, 1.2807079220881303e-35, 0.0], [-2.655158790244624e-35, 4.770581478543695, 0.0], [0.0, 0.0, 4.66061998842998]]) forces = [[ 1.25267517e-29 2.63432766e-29 2.79614415e-09] [ 4.17558388e-30 -1.88166261e-29 2.79614415e-09] [ 1.87901275e-29 -7.52665045e-30 -2.79614415e-09] [ 4.17558388e-30 1.88166261e-30 -2.79614415e-09] [-1.35706476e-29 -1.88166261e-29 -2.79614415e-09] [-8.35116777e-30 -1.12899757e-29 -2.79614415e-09] [-1.04389597e-29 -7.52665045e-30 2.79614415e-09] [ 1.25673058e-64 -2.25799513e-29 2.79614415e-09] [-3.04112049e-44 5.46404726e-09 -5.82945853e-09] [ 3.04112049e-44 -5.46404726e-09 -5.82945853e-09] [-3.04112049e-44 5.46404726e-09 5.82945853e-09] [ 3.04112049e-44 -5.46404726e-09 5.82945853e-09] [-3.04112049e-44 5.46404726e-09 -5.82945853e-09] [ 3.04112049e-44 -5.46404726e-09 -5.82945853e-09] [-3.04112049e-44 5.46404726e-09 5.82945853e-09] [ 3.04112049e-44 -5.46404726e-09 5.82945853e-09]] stress = [-1.56670081e-10 1.82830570e-10 -6.00249658e-10 0.00000000e+00 0.00000000e+00 7.81002359e-33] energy per atom = -6.150044187824398 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0