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 16:07:42 -44.598458 7.171895 BFGS: 1 16:07:42 -45.341722 6.824014 BFGS: 2 16:07:42 -46.098263 6.477810 BFGS: 3 16:07:42 -46.863473 6.131205 BFGS: 4 16:07:42 -47.624963 5.786429 BFGS: 5 16:07:42 -48.378425 5.444662 BFGS: 6 16:07:42 -49.120256 5.106913 BFGS: 7 16:07:42 -49.847540 4.774015 BFGS: 8 16:07:42 -50.557995 4.446622 BFGS: 9 16:07:42 -51.249897 4.125240 BFGS: 10 16:07:42 -51.921993 3.994585 BFGS: 11 16:07:42 -52.573414 4.149059 BFGS: 12 16:07:42 -53.203600 4.277619 BFGS: 13 16:07:42 -53.812227 4.381887 BFGS: 14 16:07:42 -54.399150 4.463296 BFGS: 15 16:07:42 -54.964356 4.523091 BFGS: 16 16:07:42 -55.507918 4.562339 BFGS: 17 16:07:42 -56.029964 4.581939 BFGS: 18 16:07:42 -56.530654 4.582754 BFGS: 19 16:07:42 -57.010309 4.566437 BFGS: 20 16:07:42 -57.469409 4.533927 BFGS: 21 16:07:42 -57.908378 4.485706 BFGS: 22 16:07:42 -58.327586 4.422191 BFGS: 23 16:07:42 -58.727343 4.343728 BFGS: 24 16:07:42 -59.107898 4.250613 BFGS: 25 16:07:42 -59.469445 4.143114 BFGS: 26 16:07:42 -59.812123 4.021477 BFGS: 27 16:07:43 -60.136033 3.885959 BFGS: 28 16:07:43 -60.441256 3.736839 BFGS: 29 16:07:43 -60.727883 3.574448 BFGS: 30 16:07:43 -60.996058 3.399212 BFGS: 31 16:07:43 -61.246047 3.211688 BFGS: 32 16:07:43 -61.478342 3.012634 BFGS: 33 16:07:43 -61.693807 2.803113 BFGS: 34 16:07:43 -61.893903 2.584630 BFGS: 35 16:07:43 -62.080995 2.359365 BFGS: 36 16:07:43 -62.258761 2.130536 BFGS: 37 16:07:43 -62.432596 1.902941 BFGS: 38 16:07:43 -62.609759 1.861276 BFGS: 39 16:07:43 -62.798732 1.968703 BFGS: 40 16:07:43 -63.007313 2.072701 BFGS: 41 16:07:43 -63.237785 2.170837 BFGS: 42 16:07:43 -63.517183 2.260256 BFGS: 43 16:07:43 -63.865770 2.332756 BFGS: 44 16:07:43 -64.311841 2.385304 BFGS: 45 16:07:43 -64.870097 2.415981 BFGS: 46 16:07:43 -65.528445 2.425469 BFGS: 47 16:07:43 -66.226325 2.418650 BFGS: 48 16:07:43 -66.827784 2.404888 BFGS: 49 16:07:43 -67.141480 2.397866 BFGS: 50 16:07:43 -67.362109 2.400981 BFGS: 51 16:07:43 -67.799094 2.403190 BFGS: 52 16:07:43 -68.203995 2.398877 BFGS: 53 16:07:43 -68.578268 2.387599 BFGS: 54 16:07:43 -68.918923 2.368700 BFGS: 55 16:07:43 -69.223636 2.341557 BFGS: 56 16:07:43 -69.489914 2.305529 BFGS: 57 16:07:44 -69.715380 2.259994 BFGS: 58 16:07:44 -69.897936 2.204388 BFGS: 59 16:07:44 -70.036132 2.138291 BFGS: 60 16:07:44 -70.129961 2.061610 BFGS: 61 16:07:44 -70.183090 1.975120 BFGS: 62 16:07:44 -70.207164 1.915136 BFGS: 63 16:07:44 -70.232803 1.858659 BFGS: 64 16:07:44 -70.280610 1.988052 BFGS: 65 16:07:44 -70.327060 2.086492 BFGS: 66 16:07:44 -70.375501 2.149150 BFGS: 67 16:07:44 -70.425722 2.192722 BFGS: 68 16:07:44 -70.477306 2.224415 BFGS: 69 16:07:44 -70.529923 2.247898 BFGS: 70 16:07:44 -70.583330 2.265266 BFGS: 71 16:07:44 -70.637342 2.277828 BFGS: 72 16:07:44 -70.691816 2.286471 BFGS: 73 16:07:44 -70.746634 2.291820 BFGS: 74 16:07:44 -70.801699 2.294346 BFGS: 75 16:07:44 -70.856923 2.294419 BFGS: 76 16:07:44 -70.912232 2.292337 BFGS: 77 16:07:44 -70.967559 2.288352 BFGS: 78 16:07:44 -71.022843 2.282678 BFGS: 79 16:07:44 -71.078030 2.275500 BFGS: 80 16:07:44 -71.133071 2.266976 BFGS: 81 16:07:44 -71.187923 2.257249 BFGS: 82 16:07:44 -71.242547 2.246443 BFGS: 83 16:07:44 -71.296907 2.234667 BFGS: 84 16:07:44 -71.350974 2.222017 BFGS: 85 16:07:45 -71.404721 2.208578 BFGS: 86 16:07:45 -71.458123 2.194423 BFGS: 87 16:07:45 -71.511160 2.179614 BFGS: 88 16:07:45 -71.563814 2.164207 BFGS: 89 16:07:45 -71.616069 2.148249 BFGS: 90 16:07:45 -71.667910 2.131780 BFGS: 91 16:07:45 -71.719325 2.114836 BFGS: 92 16:07:45 -71.770304 2.097446 BFGS: 93 16:07:45 -71.820835 2.079637 BFGS: 94 16:07:45 -71.870911 2.061429 BFGS: 95 16:07:45 -71.920523 2.042840 BFGS: 96 16:07:45 -71.969664 2.023884 BFGS: 97 16:07:45 -72.018328 2.004574 BFGS: 98 16:07:45 -72.066508 1.984918 BFGS: 99 16:07:45 -72.114197 1.964926 BFGS: 100 16:07:45 -72.161391 1.944604 BFGS: 101 16:07:45 -72.208083 1.923959 BFGS: 102 16:07:45 -72.254269 1.902994 BFGS: 103 16:07:45 -72.299943 1.881711 BFGS: 104 16:07:45 -72.345099 1.860113 BFGS: 105 16:07:45 -72.389733 1.838199 BFGS: 106 16:07:45 -72.433839 1.815971 BFGS: 107 16:07:45 -72.477412 1.793429 BFGS: 108 16:07:45 -72.520447 1.770572 BFGS: 109 16:07:45 -72.562938 1.747402 BFGS: 110 16:07:45 -72.604879 1.723916 BFGS: 111 16:07:45 -72.646265 1.700114 BFGS: 112 16:07:45 -72.687090 1.675992 BFGS: 113 16:07:45 -72.727349 1.651549 BFGS: 114 16:07:45 -72.767034 1.626782 BFGS: 115 16:07:45 -72.806141 1.601689 BFGS: 116 16:07:45 -72.844662 1.576269 BFGS: 117 16:07:45 -72.882591 1.550519 BFGS: 118 16:07:45 -72.919922 1.524439 BFGS: 119 16:07:45 -72.956648 1.498023 BFGS: 120 16:07:45 -72.992761 1.471268 BFGS: 121 16:07:45 -73.028254 1.444172 BFGS: 122 16:07:45 -73.063120 1.416731 BFGS: 123 16:07:46 -73.097352 1.388942 BFGS: 124 16:07:46 -73.130942 1.360804 BFGS: 125 16:07:46 -73.163881 1.332315 BFGS: 126 16:07:46 -73.196162 1.303470 BFGS: 127 16:07:46 -73.227776 1.274266 BFGS: 128 16:07:46 -73.258714 1.244698 BFGS: 129 16:07:46 -73.288969 1.214765 BFGS: 130 16:07:46 -73.318530 1.184461 BFGS: 131 16:07:46 -73.347388 1.153785 BFGS: 132 16:07:46 -73.375535 1.122735 BFGS: 133 16:07:46 -73.402960 1.091310 BFGS: 134 16:07:46 -73.429654 1.059501 BFGS: 135 16:07:46 -73.455605 1.027310 BFGS: 136 16:07:46 -73.480804 0.994727 BFGS: 137 16:07:46 -73.505241 0.961756 BFGS: 138 16:07:46 -73.528903 0.928388 BFGS: 139 16:07:46 -73.551780 0.894631 BFGS: 140 16:07:46 -73.573861 0.860470 BFGS: 141 16:07:46 -73.595133 0.825920 BFGS: 142 16:07:46 -73.615586 0.790950 BFGS: 143 16:07:46 -73.635204 0.755601 BFGS: 144 16:07:46 -73.653979 0.719805 BFGS: 145 16:07:46 -73.671893 0.683662 BFGS: 146 16:07:46 -73.688938 0.647023 BFGS: 147 16:07:46 -73.705096 0.610121 BFGS: 148 16:07:46 -73.720358 0.572587 BFGS: 149 16:07:46 -73.734702 0.535013 BFGS: 150 16:07:46 -73.748125 0.496445 BFGS: 151 16:07:46 -73.760597 0.458433 BFGS: 152 16:07:46 -73.772118 0.418519 BFGS: 153 16:07:46 -73.782658 0.380440 BFGS: 154 16:07:46 -73.792216 0.339154 BFGS: 155 16:07:46 -73.800773 0.300476 BFGS: 156 16:07:46 -73.808305 0.258928 BFGS: 157 16:07:46 -73.814805 0.218988 BFGS: 158 16:07:46 -73.820248 0.177458 BFGS: 159 16:07:46 -73.824625 0.136700 BFGS: 160 16:07:46 -73.827912 0.095163 BFGS: 161 16:07:46 -73.830100 0.054330 BFGS: 162 16:07:47 -73.831167 0.016357 BFGS: 163 16:07:47 -73.831280 0.002864 BFGS: 164 16:07:47 -73.831281 0.003691 BFGS: 165 16:07:47 -73.831281 0.001320 BFGS: 166 16:07:47 -73.831281 0.000079 BFGS: 167 16:07:47 -73.831281 0.000012 BFGS: 168 16:07:47 -73.831281 0.000000 BFGS: 169 16:07:47 -73.831281 0.000000 Minimization converged after 169 steps. Maximum force component: 1.4143146653822218e-09 eV/Angstrom Maximum stress component: 7.778966488849255e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[2.82249089e-30 3.18961500e-30 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 2.83521333e-30 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([[2.5702421778830593, -1.058771260411219e-16, 4.893377028125632e-15], [-1.2851210889415297, 2.2258950199249883, -2.867581955407052e-15], [4.6883533904771917e-14, -1.2747477693155774e-14, 48.894794033358686]]) forces = [[ 1.35613041e-24 -3.68729330e-25 1.41431467e-09] [-1.35613131e-24 3.68727769e-25 -1.41431467e-09] [ 1.35613041e-24 -3.68729330e-25 1.41431467e-09] [-1.35613492e-24 3.68727769e-25 -1.41431467e-09] [ 1.35613041e-24 -3.68727769e-25 1.41431467e-09] [-1.35613401e-24 3.68727769e-25 -1.41431467e-09] [ 7.26643195e-25 -1.97571880e-25 7.57815514e-10] [-7.26641393e-25 1.97570319e-25 -7.57815514e-10] [ 7.26643195e-25 -1.97573440e-25 7.57815514e-10] [-7.26644547e-25 1.97568758e-25 -7.57815514e-10] [ 7.26647250e-25 -1.97571880e-25 7.57815514e-10] [-7.26646349e-25 1.97569538e-25 -7.57815514e-10]] stress = [ 7.77896649e-12 7.77896649e-12 1.54062721e-12 1.74618034e-27 -9.39926971e-27 1.03424698e-28] energy per atom = -6.1526067460545875 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0