element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:00:00 -44.598458 7.1719 BFGS: 1 16:00:00 -45.341722 6.8240 BFGS: 2 16:00:00 -46.098263 6.4778 BFGS: 3 16:00:00 -46.863473 6.1312 BFGS: 4 16:00:00 -47.624963 5.7864 BFGS: 5 16:00:00 -48.378425 5.4447 BFGS: 6 16:00:00 -49.120256 5.1069 BFGS: 7 16:00:00 -49.847540 4.7740 BFGS: 8 16:00:00 -50.557995 4.4466 BFGS: 9 16:00:00 -51.249897 4.1252 BFGS: 10 16:00:00 -51.921993 3.9946 BFGS: 11 16:00:00 -52.573414 4.1491 BFGS: 12 16:00:00 -53.203600 4.2776 BFGS: 13 16:00:00 -53.812227 4.3819 BFGS: 14 16:00:00 -54.399150 4.4633 BFGS: 15 16:00:00 -54.964356 4.5231 BFGS: 16 16:00:00 -55.507918 4.5623 BFGS: 17 16:00:00 -56.029964 4.5819 BFGS: 18 16:00:00 -56.530654 4.5828 BFGS: 19 16:00:00 -57.010309 4.5664 BFGS: 20 16:00:00 -57.469409 4.5339 BFGS: 21 16:00:00 -57.908378 4.4857 BFGS: 22 16:00:00 -58.327586 4.4222 BFGS: 23 16:00:00 -58.727343 4.3437 BFGS: 24 16:00:00 -59.107898 4.2506 BFGS: 25 16:00:00 -59.469445 4.1431 BFGS: 26 16:00:00 -59.812123 4.0215 BFGS: 27 16:00:00 -60.136033 3.8860 BFGS: 28 16:00:00 -60.441256 3.7368 BFGS: 29 16:00:00 -60.727883 3.5744 BFGS: 30 16:00:00 -60.996058 3.3992 BFGS: 31 16:00:00 -61.246047 3.2117 BFGS: 32 16:00:00 -61.478342 3.0126 BFGS: 33 16:00:00 -61.693807 2.8031 BFGS: 34 16:00:00 -61.893903 2.5846 BFGS: 35 16:00:00 -62.080995 2.3594 BFGS: 36 16:00:00 -62.258761 2.1305 BFGS: 37 16:00:00 -62.432596 1.9029 BFGS: 38 16:00:00 -62.609759 1.8613 BFGS: 39 16:00:00 -62.798732 1.9687 BFGS: 40 16:00:00 -63.007313 2.0727 BFGS: 41 16:00:00 -63.237785 2.1708 BFGS: 42 16:00:00 -63.517183 2.2603 BFGS: 43 16:00:00 -63.865770 2.3328 BFGS: 44 16:00:00 -64.311841 2.3853 BFGS: 45 16:00:00 -64.870097 2.4160 BFGS: 46 16:00:00 -65.528445 2.4255 BFGS: 47 16:00:00 -66.226325 2.4186 BFGS: 48 16:00:00 -66.827784 2.4049 BFGS: 49 16:00:00 -67.141480 2.3979 BFGS: 50 16:00:00 -67.362109 2.4010 BFGS: 51 16:00:00 -67.799094 2.4032 BFGS: 52 16:00:00 -68.203995 2.3989 BFGS: 53 16:00:00 -68.578268 2.3876 BFGS: 54 16:00:00 -68.918923 2.3687 BFGS: 55 16:00:00 -69.223636 2.3416 BFGS: 56 16:00:00 -69.489914 2.3055 BFGS: 57 16:00:00 -69.715380 2.2600 BFGS: 58 16:00:00 -69.897936 2.2044 BFGS: 59 16:00:00 -70.036132 2.1383 BFGS: 60 16:00:01 -70.129961 2.0616 BFGS: 61 16:00:01 -70.183090 1.9751 BFGS: 62 16:00:01 -70.207164 1.9151 BFGS: 63 16:00:01 -70.232803 1.8587 BFGS: 64 16:00:01 -70.280610 1.9881 BFGS: 65 16:00:01 -70.327060 2.0865 BFGS: 66 16:00:01 -70.375501 2.1491 BFGS: 67 16:00:01 -70.425722 2.1927 BFGS: 68 16:00:01 -70.477306 2.2244 BFGS: 69 16:00:01 -70.529923 2.2479 BFGS: 70 16:00:01 -70.583330 2.2653 BFGS: 71 16:00:01 -70.637342 2.2778 BFGS: 72 16:00:01 -70.691816 2.2865 BFGS: 73 16:00:01 -70.746634 2.2918 BFGS: 74 16:00:01 -70.801699 2.2943 BFGS: 75 16:00:01 -70.856923 2.2944 BFGS: 76 16:00:01 -70.912232 2.2923 BFGS: 77 16:00:01 -70.967559 2.2884 BFGS: 78 16:00:01 -71.022843 2.2827 BFGS: 79 16:00:01 -71.078030 2.2755 BFGS: 80 16:00:01 -71.133071 2.2670 BFGS: 81 16:00:01 -71.187923 2.2572 BFGS: 82 16:00:01 -71.242547 2.2464 BFGS: 83 16:00:01 -71.296907 2.2347 BFGS: 84 16:00:01 -71.350974 2.2220 BFGS: 85 16:00:01 -71.404721 2.2086 BFGS: 86 16:00:01 -71.458123 2.1944 BFGS: 87 16:00:01 -71.511160 2.1796 BFGS: 88 16:00:01 -71.563814 2.1642 BFGS: 89 16:00:01 -71.616069 2.1482 BFGS: 90 16:00:01 -71.667910 2.1318 BFGS: 91 16:00:01 -71.719325 2.1148 BFGS: 92 16:00:01 -71.770304 2.0974 BFGS: 93 16:00:01 -71.820835 2.0796 BFGS: 94 16:00:01 -71.870911 2.0614 BFGS: 95 16:00:01 -71.920523 2.0428 BFGS: 96 16:00:01 -71.969664 2.0239 BFGS: 97 16:00:01 -72.018328 2.0046 BFGS: 98 16:00:01 -72.066508 1.9849 BFGS: 99 16:00:01 -72.114197 1.9649 BFGS: 100 16:00:01 -72.161391 1.9446 BFGS: 101 16:00:01 -72.208083 1.9240 BFGS: 102 16:00:01 -72.254269 1.9030 BFGS: 103 16:00:01 -72.299943 1.8817 BFGS: 104 16:00:01 -72.345099 1.8601 BFGS: 105 16:00:01 -72.389733 1.8382 BFGS: 106 16:00:01 -72.433839 1.8160 BFGS: 107 16:00:01 -72.477412 1.7934 BFGS: 108 16:00:01 -72.520447 1.7706 BFGS: 109 16:00:01 -72.562938 1.7474 BFGS: 110 16:00:01 -72.604879 1.7239 BFGS: 111 16:00:01 -72.646265 1.7001 BFGS: 112 16:00:01 -72.687090 1.6760 BFGS: 113 16:00:01 -72.727349 1.6515 BFGS: 114 16:00:01 -72.767034 1.6268 BFGS: 115 16:00:01 -72.806141 1.6017 BFGS: 116 16:00:01 -72.844662 1.5763 BFGS: 117 16:00:01 -72.882591 1.5505 BFGS: 118 16:00:01 -72.919922 1.5244 BFGS: 119 16:00:01 -72.956648 1.4980 BFGS: 120 16:00:01 -72.992761 1.4713 BFGS: 121 16:00:01 -73.028254 1.4442 BFGS: 122 16:00:01 -73.063120 1.4167 BFGS: 123 16:00:01 -73.097352 1.3889 BFGS: 124 16:00:01 -73.130942 1.3608 BFGS: 125 16:00:01 -73.163881 1.3323 BFGS: 126 16:00:01 -73.196162 1.3035 BFGS: 127 16:00:01 -73.227776 1.2743 BFGS: 128 16:00:01 -73.258714 1.2447 BFGS: 129 16:00:01 -73.288969 1.2148 BFGS: 130 16:00:01 -73.318530 1.1845 BFGS: 131 16:00:01 -73.347388 1.1538 BFGS: 132 16:00:01 -73.375535 1.1227 BFGS: 133 16:00:01 -73.402960 1.0913 BFGS: 134 16:00:01 -73.429654 1.0595 BFGS: 135 16:00:01 -73.455605 1.0273 BFGS: 136 16:00:01 -73.480804 0.9947 BFGS: 137 16:00:01 -73.505241 0.9618 BFGS: 138 16:00:01 -73.528903 0.9284 BFGS: 139 16:00:01 -73.551780 0.8946 BFGS: 140 16:00:01 -73.573861 0.8605 BFGS: 141 16:00:01 -73.595133 0.8259 BFGS: 142 16:00:01 -73.615586 0.7910 BFGS: 143 16:00:01 -73.635204 0.7556 BFGS: 144 16:00:01 -73.653979 0.7198 BFGS: 145 16:00:01 -73.671893 0.6837 BFGS: 146 16:00:01 -73.688938 0.6470 BFGS: 147 16:00:01 -73.705096 0.6101 BFGS: 148 16:00:01 -73.720358 0.5726 BFGS: 149 16:00:01 -73.734702 0.5350 BFGS: 150 16:00:01 -73.748125 0.4964 BFGS: 151 16:00:01 -73.760597 0.4584 BFGS: 152 16:00:01 -73.772118 0.4185 BFGS: 153 16:00:01 -73.782658 0.3804 BFGS: 154 16:00:01 -73.792216 0.3392 BFGS: 155 16:00:01 -73.800773 0.3005 BFGS: 156 16:00:01 -73.808305 0.2589 BFGS: 157 16:00:01 -73.814805 0.2190 BFGS: 158 16:00:01 -73.820248 0.1775 BFGS: 159 16:00:01 -73.824625 0.1367 BFGS: 160 16:00:01 -73.827912 0.0952 BFGS: 161 16:00:01 -73.830100 0.0543 BFGS: 162 16:00:01 -73.831167 0.0164 BFGS: 163 16:00:01 -73.831280 0.0029 BFGS: 164 16:00:01 -73.831281 0.0037 BFGS: 165 16:00:01 -73.831281 0.0013 BFGS: 166 16:00:01 -73.831281 0.0001 BFGS: 167 16:00:01 -73.831281 0.0000 BFGS: 168 16:00:01 -73.831281 0.0000 BFGS: 169 16:00:01 -73.831281 0.0000 Minimization converged after 169 steps. Maximum force component: 1.4144378631305208e-09 eV/Angstrom Maximum stress component: 7.778894783404453e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.73312548e-30 0.00000000e+00 4.84202962e-01] [0.00000000e+00 1.03900403e-16 5.15797038e-01] [6.66666667e-01 3.33333333e-01 8.17536295e-01] [6.66666667e-01 3.33333333e-01 8.49130371e-01] [3.33333333e-01 6.66666667e-01 1.50869629e-01] [3.33333333e-01 6.66666667e-01 1.82463705e-01] [1.14897458e-17 0.00000000e+00 1.94210279e-01] [1.00000000e+00 0.00000000e+00 8.05789721e-01] [6.66666667e-01 3.33333333e-01 5.27543612e-01] [6.66666667e-01 3.33333333e-01 1.39123054e-01] [3.33333333e-01 6.66666667e-01 8.60876946e-01] [3.33333333e-01 6.66666667e-01 4.72456388e-01]] cellpar = Cell([[2.570242177883077, 5.22661114862156e-17, 4.5536813793729976e-15], [-1.2851210889415385, 2.225895019924974, -3.1099466580037064e-15], [4.227774290265235e-14, -1.3689444296953732e-14, 48.89479403343252]]) forces = [[ 1.22301901e-24 -3.96014740e-25 1.41443786e-09] [-1.22301855e-24 3.96010838e-25 -1.41443786e-09] [ 1.22301810e-24 -3.96012398e-25 1.41443786e-09] [-1.22301855e-24 3.96010838e-25 -1.41443786e-09] [ 1.22301788e-24 -3.96011228e-25 1.41443786e-09] [-1.22301923e-24 3.96010447e-25 -1.41443786e-09] [ 6.55343523e-25 -2.12201977e-25 7.57913843e-10] [-6.55344255e-25 2.12197197e-25 -7.57913843e-10] [ 6.55343073e-25 -2.12201197e-25 7.57913843e-10] [-6.55344424e-25 2.12197295e-25 -7.57913843e-10] [ 6.55343073e-25 -2.12201197e-25 7.57913843e-10] [-6.55343974e-25 2.12196514e-25 -7.57913843e-10]] stress = [ 7.77889478e-12 7.77889478e-12 1.53984931e-12 2.23731417e-27 -8.55895244e-27 -3.79952388e-27] energy per atom = -6.152606746054585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0