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_001 ==== 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 09:37:27 -44.598458 7.171895 BFGS: 1 09:37:27 -45.341722 6.824014 BFGS: 2 09:37:27 -46.098263 6.477810 BFGS: 3 09:37:27 -46.863473 6.131205 BFGS: 4 09:37:27 -47.624963 5.786429 BFGS: 5 09:37:27 -48.378425 5.444662 BFGS: 6 09:37:27 -49.120256 5.106913 BFGS: 7 09:37:27 -49.847540 4.774015 BFGS: 8 09:37:27 -50.557995 4.446622 BFGS: 9 09:37:28 -51.249897 4.125240 BFGS: 10 09:37:28 -51.921993 3.994585 BFGS: 11 09:37:28 -52.573414 4.149059 BFGS: 12 09:37:28 -53.203600 4.277619 BFGS: 13 09:37:29 -53.812227 4.381887 BFGS: 14 09:37:29 -54.399150 4.463296 BFGS: 15 09:37:29 -54.964356 4.523091 BFGS: 16 09:37:29 -55.507918 4.562339 BFGS: 17 09:37:30 -56.029964 4.581939 BFGS: 18 09:37:30 -56.530654 4.582754 BFGS: 19 09:37:30 -57.010309 4.566437 BFGS: 20 09:37:31 -57.469409 4.533927 BFGS: 21 09:37:31 -57.908378 4.485706 BFGS: 22 09:37:31 -58.327586 4.422191 BFGS: 23 09:37:31 -58.727343 4.343728 BFGS: 24 09:37:31 -59.107898 4.250613 BFGS: 25 09:37:31 -59.469445 4.143114 BFGS: 26 09:37:31 -59.812123 4.021477 BFGS: 27 09:37:31 -60.136033 3.885959 BFGS: 28 09:37:31 -60.441256 3.736839 BFGS: 29 09:37:31 -60.727883 3.574448 BFGS: 30 09:37:31 -60.996058 3.399212 BFGS: 31 09:37:31 -61.246047 3.211688 BFGS: 32 09:37:32 -61.478342 3.012634 BFGS: 33 09:37:32 -61.693807 2.803113 BFGS: 34 09:37:32 -61.893903 2.584630 BFGS: 35 09:37:32 -62.080995 2.359365 BFGS: 36 09:37:33 -62.258761 2.130536 BFGS: 37 09:37:33 -62.432596 1.902941 BFGS: 38 09:37:34 -62.609759 1.861276 BFGS: 39 09:37:34 -62.798732 1.968703 BFGS: 40 09:37:34 -63.007313 2.072701 BFGS: 41 09:37:34 -63.237785 2.170837 BFGS: 42 09:37:35 -63.517183 2.260256 BFGS: 43 09:37:35 -63.865770 2.332756 BFGS: 44 09:37:35 -64.311841 2.385304 BFGS: 45 09:37:36 -64.870097 2.415981 BFGS: 46 09:37:36 -65.528445 2.425469 BFGS: 47 09:37:36 -66.226325 2.418650 BFGS: 48 09:37:37 -66.827784 2.404888 BFGS: 49 09:37:37 -67.141480 2.397866 BFGS: 50 09:37:38 -67.362109 2.400981 BFGS: 51 09:37:38 -67.799094 2.403190 BFGS: 52 09:37:39 -68.203995 2.398877 BFGS: 53 09:37:39 -68.578268 2.387599 BFGS: 54 09:37:40 -68.918923 2.368700 BFGS: 55 09:37:40 -69.223636 2.341557 BFGS: 56 09:37:40 -69.489914 2.305529 BFGS: 57 09:37:41 -69.715380 2.259994 BFGS: 58 09:37:41 -69.897936 2.204388 BFGS: 59 09:37:42 -70.036132 2.138291 BFGS: 60 09:37:42 -70.129961 2.061610 BFGS: 61 09:37:42 -70.183090 1.975120 BFGS: 62 09:37:43 -70.207164 1.915136 BFGS: 63 09:37:43 -70.232803 1.858659 BFGS: 64 09:37:43 -70.280610 1.988052 BFGS: 65 09:37:43 -70.327060 2.086492 BFGS: 66 09:37:44 -70.375501 2.149150 BFGS: 67 09:37:44 -70.425722 2.192722 BFGS: 68 09:37:44 -70.477306 2.224415 BFGS: 69 09:37:45 -70.529923 2.247898 BFGS: 70 09:37:46 -70.583330 2.265266 BFGS: 71 09:37:46 -70.637342 2.277828 BFGS: 72 09:37:46 -70.691816 2.286471 BFGS: 73 09:37:47 -70.746634 2.291820 BFGS: 74 09:37:47 -70.801699 2.294346 BFGS: 75 09:37:47 -70.856923 2.294419 BFGS: 76 09:37:48 -70.912232 2.292337 BFGS: 77 09:37:48 -70.967559 2.288352 BFGS: 78 09:37:48 -71.022843 2.282678 BFGS: 79 09:37:48 -71.078030 2.275500 BFGS: 80 09:37:48 -71.133071 2.266976 BFGS: 81 09:37:48 -71.187923 2.257249 BFGS: 82 09:37:49 -71.242547 2.246443 BFGS: 83 09:37:49 -71.296907 2.234667 BFGS: 84 09:37:49 -71.350974 2.222017 BFGS: 85 09:37:49 -71.404721 2.208578 BFGS: 86 09:37:50 -71.458123 2.194423 BFGS: 87 09:37:50 -71.511160 2.179614 BFGS: 88 09:37:50 -71.563814 2.164207 BFGS: 89 09:37:50 -71.616069 2.148249 BFGS: 90 09:37:50 -71.667910 2.131780 BFGS: 91 09:37:50 -71.719325 2.114836 BFGS: 92 09:37:51 -71.770304 2.097446 BFGS: 93 09:37:51 -71.820835 2.079637 BFGS: 94 09:37:51 -71.870911 2.061429 BFGS: 95 09:37:51 -71.920523 2.042840 BFGS: 96 09:37:52 -71.969664 2.023884 BFGS: 97 09:37:52 -72.018328 2.004574 BFGS: 98 09:37:53 -72.066508 1.984918 BFGS: 99 09:37:53 -72.114197 1.964926 BFGS: 100 09:37:53 -72.161391 1.944604 BFGS: 101 09:37:53 -72.208083 1.923959 BFGS: 102 09:37:54 -72.254269 1.902994 BFGS: 103 09:37:54 -72.299943 1.881711 BFGS: 104 09:37:54 -72.345099 1.860113 BFGS: 105 09:37:54 -72.389733 1.838199 BFGS: 106 09:37:55 -72.433839 1.815971 BFGS: 107 09:37:55 -72.477412 1.793429 BFGS: 108 09:37:55 -72.520447 1.770572 BFGS: 109 09:37:56 -72.562938 1.747402 BFGS: 110 09:37:56 -72.604879 1.723916 BFGS: 111 09:37:56 -72.646265 1.700114 BFGS: 112 09:37:56 -72.687090 1.675992 BFGS: 113 09:37:57 -72.727349 1.651549 BFGS: 114 09:37:57 -72.767034 1.626782 BFGS: 115 09:37:57 -72.806141 1.601689 BFGS: 116 09:37:58 -72.844662 1.576269 BFGS: 117 09:37:58 -72.882591 1.550519 BFGS: 118 09:37:58 -72.919922 1.524439 BFGS: 119 09:37:59 -72.956648 1.498023 BFGS: 120 09:37:59 -72.992761 1.471268 BFGS: 121 09:38:00 -73.028254 1.444172 BFGS: 122 09:38:00 -73.063120 1.416731 BFGS: 123 09:38:01 -73.097352 1.388942 BFGS: 124 09:38:01 -73.130942 1.360804 BFGS: 125 09:38:01 -73.163881 1.332315 BFGS: 126 09:38:02 -73.196162 1.303470 BFGS: 127 09:38:02 -73.227776 1.274266 BFGS: 128 09:38:02 -73.258714 1.244698 BFGS: 129 09:38:03 -73.288969 1.214765 BFGS: 130 09:38:03 -73.318530 1.184461 BFGS: 131 09:38:03 -73.347388 1.153785 BFGS: 132 09:38:04 -73.375535 1.122735 BFGS: 133 09:38:04 -73.402960 1.091310 BFGS: 134 09:38:05 -73.429654 1.059501 BFGS: 135 09:38:05 -73.455605 1.027310 BFGS: 136 09:38:05 -73.480804 0.994727 BFGS: 137 09:38:06 -73.505241 0.961756 BFGS: 138 09:38:06 -73.528903 0.928388 BFGS: 139 09:38:06 -73.551780 0.894631 BFGS: 140 09:38:07 -73.573861 0.860470 BFGS: 141 09:38:07 -73.595133 0.825920 BFGS: 142 09:38:07 -73.615586 0.790950 BFGS: 143 09:38:08 -73.635204 0.755601 BFGS: 144 09:38:08 -73.653979 0.719805 BFGS: 145 09:38:08 -73.671893 0.683662 BFGS: 146 09:38:09 -73.688938 0.647023 BFGS: 147 09:38:09 -73.705096 0.610121 BFGS: 148 09:38:09 -73.720358 0.572587 BFGS: 149 09:38:09 -73.734702 0.535013 BFGS: 150 09:38:10 -73.748125 0.496445 BFGS: 151 09:38:10 -73.760597 0.458433 BFGS: 152 09:38:11 -73.772118 0.418519 BFGS: 153 09:38:11 -73.782658 0.380440 BFGS: 154 09:38:11 -73.792216 0.339154 BFGS: 155 09:38:11 -73.800773 0.300476 BFGS: 156 09:38:12 -73.808305 0.258928 BFGS: 157 09:38:12 -73.814805 0.218988 BFGS: 158 09:38:12 -73.820248 0.177458 BFGS: 159 09:38:13 -73.824625 0.136700 BFGS: 160 09:38:13 -73.827912 0.095163 BFGS: 161 09:38:13 -73.830100 0.054330 BFGS: 162 09:38:14 -73.831167 0.016357 BFGS: 163 09:38:14 -73.831280 0.002864 BFGS: 164 09:38:14 -73.831281 0.003691 BFGS: 165 09:38:15 -73.831281 0.001320 BFGS: 166 09:38:15 -73.831281 0.000079 BFGS: 167 09:38:16 -73.831281 0.000012 BFGS: 168 09:38:16 -73.831281 0.000000 BFGS: 169 09:38:16 -73.831281 0.000000 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