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_002 ==== 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 16:29:43 -79.263039 12.3248 BFGS: 1 16:29:43 -82.344084 4.0299 BFGS: 2 16:29:43 -83.340826 3.9838 BFGS: 3 16:29:43 -83.702431 3.5067 BFGS: 4 16:29:43 -83.947309 3.2252 BFGS: 5 16:29:43 -84.169734 3.0050 BFGS: 6 16:29:43 -84.381529 2.8154 BFGS: 7 16:29:43 -84.585164 2.6446 BFGS: 8 16:29:43 -84.780909 2.4868 BFGS: 9 16:29:43 -84.968461 2.3387 BFGS: 10 16:29:43 -85.147417 2.1981 BFGS: 11 16:29:43 -85.317421 2.0634 BFGS: 12 16:29:43 -85.478239 1.9336 BFGS: 13 16:29:43 -85.629744 1.8079 BFGS: 14 16:29:43 -85.771904 1.6857 BFGS: 15 16:29:43 -85.904759 1.5669 BFGS: 16 16:29:43 -86.028416 1.4513 BFGS: 17 16:29:43 -86.143032 1.3388 BFGS: 18 16:29:43 -86.248797 1.2290 BFGS: 19 16:29:43 -86.345922 1.1220 BFGS: 20 16:29:43 -86.434626 1.0175 BFGS: 21 16:29:43 -86.515138 0.9156 BFGS: 22 16:29:43 -86.587686 0.8162 BFGS: 23 16:29:43 -86.652504 0.7192 BFGS: 24 16:29:43 -86.709828 0.6245 BFGS: 25 16:29:43 -86.759897 0.5321 BFGS: 26 16:29:43 -86.802952 0.4421 BFGS: 27 16:29:43 -86.839245 0.3542 BFGS: 28 16:29:43 -86.869039 0.3037 BFGS: 29 16:29:43 -86.892625 0.3219 BFGS: 30 16:29:43 -86.910340 0.3384 BFGS: 31 16:29:43 -86.922635 0.3527 BFGS: 32 16:29:43 -86.930259 0.3640 BFGS: 33 16:29:43 -86.934537 0.3679 BFGS: 34 16:29:43 -86.939696 0.3638 BFGS: 35 16:29:43 -86.950205 0.3468 BFGS: 36 16:29:43 -86.961437 0.3248 BFGS: 37 16:29:43 -86.973361 0.2996 BFGS: 38 16:29:43 -86.985644 0.2725 BFGS: 39 16:29:43 -86.997909 0.2438 BFGS: 40 16:29:43 -87.009783 0.2141 BFGS: 41 16:29:43 -87.020916 0.1835 BFGS: 42 16:29:43 -87.031090 0.1618 BFGS: 43 16:29:43 -87.044144 0.3094 BFGS: 44 16:29:43 -87.139244 1.9254 BFGS: 45 16:29:43 -87.823626 8.0974 BFGS: 46 16:29:43 -90.275368 15.7961 BFGS: 47 16:29:43 -94.909414 5.3267 BFGS: 48 16:29:43 -95.144193 4.6812 BFGS: 49 16:29:43 -95.323760 4.2959 BFGS: 50 16:29:43 -95.491908 4.0548 BFGS: 51 16:29:44 -95.655946 3.8249 BFGS: 52 16:29:44 -95.817405 3.5827 BFGS: 53 16:29:44 -95.976356 3.3238 BFGS: 54 16:29:44 -96.129085 3.0515 BFGS: 55 16:29:44 -96.264012 2.7888 BFGS: 56 16:29:44 -96.383795 2.5383 BFGS: 57 16:29:44 -96.491416 2.3030 BFGS: 58 16:29:44 -96.589873 2.0861 BFGS: 59 16:29:44 -96.681873 1.8900 BFGS: 60 16:29:44 -96.769619 1.7170 BFGS: 61 16:29:44 -96.854756 1.5690 BFGS: 62 16:29:44 -96.938408 1.4470 BFGS: 63 16:29:44 -97.021294 1.3513 BFGS: 64 16:29:44 -97.103837 1.2806 BFGS: 65 16:29:44 -97.186248 1.2313 BFGS: 66 16:29:44 -97.268557 1.1978 BFGS: 67 16:29:44 -97.350630 1.1733 BFGS: 68 16:29:44 -97.432194 1.1514 BFGS: 69 16:29:44 -97.512893 1.1277 BFGS: 70 16:29:44 -97.592358 1.0999 BFGS: 71 16:29:44 -97.670293 1.0680 BFGS: 72 16:29:44 -97.746636 1.0352 BFGS: 73 16:29:44 -97.821855 1.0083 BFGS: 74 16:29:44 -97.897192 0.9945 BFGS: 75 16:29:44 -97.974152 1.0015 BFGS: 76 16:29:44 -98.060204 1.1937 BFGS: 77 16:29:44 -98.158263 1.3828 BFGS: 78 16:29:44 -98.258262 1.3889 BFGS: 79 16:29:44 -98.338852 1.0698 BFGS: 80 16:29:44 -98.384890 0.4962 BFGS: 81 16:29:44 -98.394349 0.1516 BFGS: 82 16:29:44 -98.395366 0.1090 BFGS: 83 16:29:44 -98.396779 0.0899 BFGS: 84 16:29:44 -98.397219 0.0914 BFGS: 85 16:29:44 -98.398087 0.1143 BFGS: 86 16:29:44 -98.399027 0.1315 BFGS: 87 16:29:44 -98.400089 0.0940 BFGS: 88 16:29:44 -98.400585 0.0421 BFGS: 89 16:29:44 -98.400691 0.0131 BFGS: 90 16:29:44 -98.400702 0.0057 BFGS: 91 16:29:44 -98.400703 0.0044 BFGS: 92 16:29:44 -98.400704 0.0041 BFGS: 93 16:29:44 -98.400704 0.0041 BFGS: 94 16:29:44 -98.400705 0.0040 BFGS: 95 16:29:44 -98.400706 0.0035 BFGS: 96 16:29:44 -98.400707 0.0017 BFGS: 97 16:29:44 -98.400707 0.0003 BFGS: 98 16:29:44 -98.400707 0.0001 BFGS: 99 16:29:44 -98.400707 0.0000 BFGS: 100 16:29:44 -98.400707 0.0000 BFGS: 101 16:29:44 -98.400707 0.0000 BFGS: 102 16:29:44 -98.400707 0.0000 BFGS: 103 16:29:44 -98.400707 0.0000 BFGS: 104 16:29:44 -98.400707 0.0000 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 16:29:49 -57.895220 12.5835 BFGS: 1 16:29:49 -62.628308 8.9677 BFGS: 2 16:29:49 -66.110230 7.2623 BFGS: 3 16:29:49 -69.093611 6.0080 BFGS: 4 16:29:49 -71.405208 4.4897 BFGS: 5 16:29:49 -73.201062 3.2493 BFGS: 6 16:29:49 -74.461478 2.0563 BFGS: 7 16:29:49 -75.233022 1.7093 BFGS: 8 16:29:49 -75.583919 1.5940 BFGS: 9 16:29:50 -75.749114 1.4998 BFGS: 10 16:29:50 -75.839494 1.4133 BFGS: 11 16:29:50 -75.902856 1.3294 BFGS: 12 16:29:50 -75.957332 1.2460 BFGS: 13 16:29:50 -76.009125 1.1631 BFGS: 14 16:29:50 -76.060271 1.0804 BFGS: 15 16:29:50 -76.111390 0.9983 BFGS: 16 16:29:50 -76.162595 0.9215 BFGS: 17 16:29:50 -76.213803 0.9352 BFGS: 18 16:29:50 -76.264848 0.9431 BFGS: 19 16:29:50 -76.315526 0.9463 BFGS: 20 16:29:50 -76.365635 0.9443 BFGS: 21 16:29:50 -76.415534 0.9273 BFGS: 22 16:29:50 -76.466866 0.8770 BFGS: 23 16:29:50 -76.649108 2.3705 BFGS: 24 16:29:50 -77.291101 7.2956 BFGS: 25 16:29:50 -79.459117 14.2262 BFGS: 26 16:29:50 -84.025103 5.5252 BFGS: 27 16:29:50 -84.478384 4.1707 BFGS: 28 16:29:50 -84.732682 3.7342 BFGS: 29 16:29:50 -84.944723 3.4219 BFGS: 30 16:29:50 -85.134495 3.1529 BFGS: 31 16:29:50 -85.308708 2.9019 BFGS: 32 16:29:50 -85.471036 2.6601 BFGS: 33 16:29:50 -85.624726 2.4253 BFGS: 34 16:29:50 -85.759675 2.2207 BFGS: 35 16:29:50 -85.874837 2.0568 BFGS: 36 16:29:50 -85.978257 1.9274 BFGS: 37 16:29:50 -86.075299 1.8276 BFGS: 38 16:29:50 -86.169384 1.7529 BFGS: 39 16:29:50 -86.262633 1.6989 BFGS: 40 16:29:50 -86.356312 1.6613 BFGS: 41 16:29:50 -86.451112 1.6356 BFGS: 42 16:29:50 -86.547313 1.6178 BFGS: 43 16:29:50 -86.644881 1.6041 BFGS: 44 16:29:50 -86.743565 1.5918 BFGS: 45 16:29:50 -86.843060 1.5787 BFGS: 46 16:29:50 -86.943131 1.5639 BFGS: 47 16:29:50 -87.043591 1.5469 BFGS: 48 16:29:50 -87.144276 1.5272 BFGS: 49 16:29:50 -87.244968 1.5032 BFGS: 50 16:29:50 -87.345209 1.4696 BFGS: 51 16:29:50 -87.444050 1.4175 BFGS: 52 16:29:50 -87.540039 1.3382 BFGS: 53 16:29:50 -87.631624 1.2262 BFGS: 54 16:29:50 -87.717815 1.0825 BFGS: 55 16:29:50 -87.798646 0.9136 BFGS: 56 16:29:50 -87.875070 0.9786 BFGS: 57 16:29:50 -87.948443 1.0929 BFGS: 58 16:29:50 -88.020000 1.2084 BFGS: 59 16:29:50 -88.090588 1.3031 BFGS: 60 16:29:50 -88.160647 1.3648 BFGS: 61 16:29:50 -88.230323 1.3885 BFGS: 62 16:29:50 -88.299611 1.3733 BFGS: 63 16:29:50 -88.368510 1.3210 BFGS: 64 16:29:50 -88.437146 1.2478 BFGS: 65 16:29:50 -88.505880 1.2606 BFGS: 66 16:29:50 -88.574761 1.2640 BFGS: 67 16:29:50 -88.640125 1.3435 BFGS: 68 16:29:50 -88.703337 1.4198 BFGS: 69 16:29:50 -88.765533 1.4922 BFGS: 70 16:29:50 -88.827545 1.5611 BFGS: 71 16:29:50 -88.889923 1.6437 BFGS: 72 16:29:50 -88.952988 1.7474 BFGS: 73 16:29:50 -89.016906 1.8471 BFGS: 74 16:29:50 -89.081737 1.9440 BFGS: 75 16:29:50 -89.147476 2.0392 BFGS: 76 16:29:50 -89.214075 2.1332 BFGS: 77 16:29:50 -89.281423 2.2267 BFGS: 78 16:29:50 -89.349358 2.3203 BFGS: 79 16:29:50 -89.417660 2.4148 BFGS: 80 16:29:50 -89.486064 2.5107 BFGS: 81 16:29:50 -89.554537 2.6080 BFGS: 82 16:29:50 -89.623116 2.7070 BFGS: 83 16:29:50 -89.691837 2.8074 BFGS: 84 16:29:50 -89.760729 2.9094 BFGS: 85 16:29:50 -89.829812 3.0129 BFGS: 86 16:29:50 -89.899098 3.1178 BFGS: 87 16:29:50 -89.968590 3.2241 BFGS: 88 16:29:50 -90.038284 3.3317 BFGS: 89 16:29:50 -90.108167 3.4406 BFGS: 90 16:29:50 -90.178220 3.5506 BFGS: 91 16:29:50 -90.248410 3.6617 BFGS: 92 16:29:50 -90.318699 3.7737 BFGS: 93 16:29:50 -90.389036 3.8866 BFGS: 94 16:29:50 -90.459357 4.0001 BFGS: 95 16:29:50 -90.529587 4.1140 BFGS: 96 16:29:50 -90.599636 4.2282 BFGS: 97 16:29:50 -90.669394 4.3424 BFGS: 98 16:29:50 -90.738735 4.4563 BFGS: 99 16:29:50 -90.807509 4.5695 BFGS: 100 16:29:50 -90.875539 4.6817 BFGS: 101 16:29:50 -90.942621 4.7923 BFGS: 102 16:29:50 -91.008514 4.9008 BFGS: 103 16:29:50 -91.072937 5.0064 BFGS: 104 16:29:50 -91.135559 5.1082 BFGS: 105 16:29:50 -91.195997 5.2053 BFGS: 106 16:29:50 -91.253798 5.2962 BFGS: 107 16:29:50 -91.308436 5.5184 BFGS: 108 16:29:50 -91.359302 5.7697 BFGS: 109 16:29:50 -91.405699 6.0298 BFGS: 110 16:29:50 -91.446170 6.2934 BFGS: 111 16:29:50 -91.477681 6.5330 BFGS: 112 16:29:50 -91.502590 6.7427 BFGS: 113 16:29:50 -91.524174 6.9160 BFGS: 114 16:29:50 -91.546611 7.0465 BFGS: 115 16:29:50 -91.574640 7.1293 BFGS: 116 16:29:50 -91.613572 7.1606 BFGS: 117 16:29:50 -91.671010 7.1309 BFGS: 118 16:29:50 -91.763370 6.9912 BFGS: 119 16:29:50 -91.845232 6.8254 BFGS: 120 16:29:50 -91.926148 6.6776 BFGS: 121 16:29:50 -91.997617 6.5600 BFGS: 122 16:29:50 -92.075444 6.4455 BFGS: 123 16:29:51 -92.164873 6.3329 BFGS: 124 16:29:51 -92.269123 6.2276 BFGS: 125 16:29:51 -92.390641 6.1361 BFGS: 126 16:29:51 -92.528857 6.0632 BFGS: 127 16:29:51 -92.671311 6.0133 BFGS: 128 16:29:51 -92.821185 5.9781 BFGS: 129 16:29:51 -92.980583 5.9503 BFGS: 130 16:29:51 -93.151165 5.9233 BFGS: 131 16:29:51 -93.334448 5.8914 BFGS: 132 16:29:51 -93.531954 5.8495 BFGS: 133 16:29:51 -93.745285 5.7929 BFGS: 134 16:29:51 -93.976169 5.7172 BFGS: 135 16:29:51 -94.226491 5.6173 BFGS: 136 16:29:51 -94.498313 5.4883 BFGS: 137 16:29:51 -94.793928 5.3239 BFGS: 138 16:29:51 -95.115905 5.1167 BFGS: 139 16:29:51 -95.454983 4.8668 BFGS: 140 16:29:51 -95.768769 4.6052 BFGS: 141 16:29:51 -96.048785 4.3462 BFGS: 142 16:29:51 -96.303052 4.0896 BFGS: 143 16:29:51 -96.536722 3.8350 BFGS: 144 16:29:51 -96.753116 3.5822 BFGS: 145 16:29:51 -96.954488 3.3307 BFGS: 146 16:29:51 -97.142360 3.0804 BFGS: 147 16:29:51 -97.317726 2.8306 BFGS: 148 16:29:51 -97.481190 2.5820 BFGS: 149 16:29:51 -97.633055 2.3367 BFGS: 150 16:29:51 -97.773300 2.0939 BFGS: 151 16:29:51 -97.901828 1.8522 BFGS: 152 16:29:51 -98.018128 1.6102 BFGS: 153 16:29:51 -98.121476 1.3664 BFGS: 154 16:29:51 -98.210856 1.1194 BFGS: 155 16:29:51 -98.285010 0.8671 BFGS: 156 16:29:51 -98.342374 0.6071 BFGS: 157 16:29:51 -98.380929 0.3350 BFGS: 158 16:29:51 -98.397393 0.1035 BFGS: 159 16:29:51 -98.398295 0.0936 BFGS: 160 16:29:51 -98.400234 0.0472 BFGS: 161 16:29:51 -98.400562 0.0385 BFGS: 162 16:29:51 -98.400649 0.0193 BFGS: 163 16:29:51 -98.400682 0.0137 BFGS: 164 16:29:51 -98.400703 0.0056 BFGS: 165 16:29:51 -98.400707 0.0017 BFGS: 166 16:29:51 -98.400707 0.0008 BFGS: 167 16:29:51 -98.400707 0.0005 BFGS: 168 16:29:51 -98.400707 0.0001 BFGS: 169 16:29:51 -98.400707 0.0000 BFGS: 170 16:29:51 -98.400707 0.0000 BFGS: 171 16:29:51 -98.400707 0.0000 BFGS: 172 16:29:51 -98.400707 0.0000 BFGS: 173 16:29:51 -98.400707 0.0000 BFGS: 174 16:29:51 -98.400707 0.0000 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