element(s): ['C'] AFLOW prototype label: A_cF16_227_c Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8232'] model name: MEAM_LAMMPS_KimLee_2008_TiC__MO_134206624109_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.125 0.125 0.125]] spacegroup = 227 cell = [[4.8232, 0, 0], [0, 4.8232, 0], [0, 0, 4.8232]] ========================================= Step Time Energy fmax BFGS: 0 14:58:15 105.715608 28.973013 BFGS: 1 14:58:15 101.428105 28.196924 BFGS: 2 14:58:15 97.255574 27.439974 BFGS: 3 14:58:15 93.195177 26.701745 BFGS: 4 14:58:15 89.244135 25.981825 BFGS: 5 14:58:15 85.399734 25.279812 BFGS: 6 14:58:15 81.659316 24.595312 BFGS: 7 14:58:15 78.020284 23.927939 BFGS: 8 14:58:15 74.480097 23.277313 BFGS: 9 14:58:15 71.036271 22.643064 BFGS: 10 14:58:15 67.686377 22.024829 BFGS: 11 14:58:15 64.428040 21.422252 BFGS: 12 14:58:15 61.258936 20.834984 BFGS: 13 14:58:15 58.176796 20.262684 BFGS: 14 14:58:15 55.179399 19.705018 BFGS: 15 14:58:15 52.264575 19.161656 BFGS: 16 14:58:15 49.430203 18.632279 BFGS: 17 14:58:15 46.674208 18.116572 BFGS: 18 14:58:15 43.994563 17.614227 BFGS: 19 14:58:15 41.389287 17.124942 BFGS: 20 14:58:15 38.856442 16.648422 BFGS: 21 14:58:15 36.394137 16.184376 BFGS: 22 14:58:15 34.000520 15.732521 BFGS: 23 14:58:15 31.673785 15.292580 BFGS: 24 14:58:15 29.412164 14.864280 BFGS: 25 14:58:15 27.213932 14.447355 BFGS: 26 14:58:15 25.077402 14.041543 BFGS: 27 14:58:15 23.000926 13.646589 BFGS: 28 14:58:15 20.982895 13.262242 BFGS: 29 14:58:15 19.021736 12.888257 BFGS: 30 14:58:15 17.115912 12.524393 BFGS: 31 14:58:15 15.263923 12.170414 BFGS: 32 14:58:15 13.464305 11.826091 BFGS: 33 14:58:15 11.715625 11.491195 BFGS: 34 14:58:15 10.016486 11.165507 BFGS: 35 14:58:15 8.365523 10.848809 BFGS: 36 14:58:15 6.761404 10.540887 BFGS: 37 14:58:15 5.202828 10.241535 BFGS: 38 14:58:16 3.688526 9.950547 BFGS: 39 14:58:16 2.217256 9.667723 BFGS: 40 14:58:16 0.787810 9.392866 BFGS: 41 14:58:16 -0.600992 9.125786 BFGS: 42 14:58:16 -1.950305 8.866292 BFGS: 43 14:58:16 -3.261250 8.614200 BFGS: 44 14:58:16 -4.534926 8.369329 BFGS: 45 14:58:16 -5.772401 8.131501 BFGS: 46 14:58:16 -6.974719 7.900542 BFGS: 47 14:58:16 -8.142898 7.676280 BFGS: 48 14:58:16 -9.277930 7.458549 BFGS: 49 14:58:16 -10.380781 7.247183 BFGS: 50 14:58:16 -11.452395 7.042021 BFGS: 51 14:58:16 -12.493690 6.842904 BFGS: 52 14:58:16 -13.505560 6.649678 BFGS: 53 14:58:16 -14.488880 6.462189 BFGS: 54 14:58:16 -15.444497 6.280287 BFGS: 55 14:58:16 -16.373238 6.103826 BFGS: 56 14:58:16 -17.275909 5.932661 BFGS: 57 14:58:16 -18.153294 5.766649 BFGS: 58 14:58:16 -19.006155 5.605652 BFGS: 59 14:58:16 -19.835233 5.449532 BFGS: 60 14:58:16 -20.641251 5.298153 BFGS: 61 14:58:16 -21.424910 5.151385 BFGS: 62 14:58:16 -22.186891 5.009096 BFGS: 63 14:58:16 -22.927856 4.871157 BFGS: 64 14:58:16 -23.648449 4.737444 BFGS: 65 14:58:16 -24.349294 4.607832 BFGS: 66 14:58:16 -25.030998 4.482198 BFGS: 67 14:58:16 -25.694147 4.360422 BFGS: 68 14:58:16 -26.339311 4.242387 BFGS: 69 14:58:16 -26.967044 4.127975 BFGS: 70 14:58:16 -27.577879 4.017071 BFGS: 71 14:58:16 -28.172335 3.909563 BFGS: 72 14:58:16 -28.750912 3.805338 BFGS: 73 14:58:16 -29.314095 3.704288 BFGS: 74 14:58:16 -29.862352 3.606303 BFGS: 75 14:58:16 -30.396134 3.511277 BFGS: 76 14:58:16 -30.915878 3.419105 BFGS: 77 14:58:16 -31.422003 3.329683 BFGS: 78 14:58:16 -31.914915 3.242908 BFGS: 79 14:58:17 -32.395003 3.158681 BFGS: 80 14:58:17 -32.862642 3.076900 BFGS: 81 14:58:17 -33.318191 2.997470 BFGS: 82 14:58:17 -33.761995 2.920292 BFGS: 83 14:58:17 -34.194386 2.845273 BFGS: 84 14:58:17 -34.615680 2.772317 BFGS: 85 14:58:17 -35.026180 2.701333 BFGS: 86 14:58:17 -35.426174 2.632231 BFGS: 87 14:58:17 -35.815939 2.564920 BFGS: 88 14:58:17 -36.195735 2.499312 BFGS: 89 14:58:17 -36.565813 2.435322 BFGS: 90 14:58:17 -36.926408 2.372863 BFGS: 91 14:58:17 -37.277744 2.311853 BFGS: 92 14:58:17 -37.620033 2.252210 BFGS: 93 14:58:17 -37.953472 2.193854 BFGS: 94 14:58:17 -38.278249 2.136705 BFGS: 95 14:58:17 -38.594540 2.080687 BFGS: 96 14:58:17 -38.902508 2.025725 BFGS: 97 14:58:17 -39.202306 1.971745 BFGS: 98 14:58:17 -39.494077 1.918677 BFGS: 99 14:58:17 -39.777951 1.866450 BFGS: 100 14:58:17 -40.054051 1.814996 BFGS: 101 14:58:17 -40.322486 1.764252 BFGS: 102 14:58:17 -40.583358 1.714152 BFGS: 103 14:58:17 -40.836761 1.664636 BFGS: 104 14:58:17 -41.082776 1.615646 BFGS: 105 14:58:17 -41.321478 1.567124 BFGS: 106 14:58:17 -41.552934 1.519017 BFGS: 107 14:58:17 -41.777201 1.471272 BFGS: 108 14:58:17 -41.994331 1.423842 BFGS: 109 14:58:17 -42.204367 1.376678 BFGS: 110 14:58:17 -42.407346 1.329738 BFGS: 111 14:58:17 -42.603297 1.282981 BFGS: 112 14:58:17 -42.792247 1.236368 BFGS: 113 14:58:17 -42.974213 1.189863 BFGS: 114 14:58:17 -43.149210 1.143435 BFGS: 115 14:58:17 -43.317246 1.097054 BFGS: 116 14:58:17 -43.478327 1.050692 BFGS: 117 14:58:17 -43.632454 1.004327 BFGS: 118 14:58:17 -43.779624 0.957938 BFGS: 119 14:58:17 -43.919833 0.911507 BFGS: 120 14:58:17 -44.053073 0.865019 BFGS: 121 14:58:18 -44.179335 0.818464 BFGS: 122 14:58:18 -44.298608 0.771831 BFGS: 123 14:58:18 -44.410880 0.725117 BFGS: 124 14:58:18 -44.516139 0.678318 BFGS: 125 14:58:18 -44.614371 0.631433 BFGS: 126 14:58:18 -44.705565 0.584467 BFGS: 127 14:58:18 -44.789708 0.537425 BFGS: 128 14:58:18 -44.866789 0.490315 BFGS: 129 14:58:18 -44.936799 0.443148 BFGS: 130 14:58:18 -44.999731 0.395939 BFGS: 131 14:58:18 -45.055580 0.348701 BFGS: 132 14:58:18 -45.104341 0.301455 BFGS: 133 14:58:18 -45.146017 0.254219 BFGS: 134 14:58:18 -45.180609 0.207016 BFGS: 135 14:58:18 -45.208124 0.159871 BFGS: 136 14:58:18 -45.228574 0.112808 BFGS: 137 14:58:18 -45.241972 0.065856 BFGS: 138 14:58:18 -45.248338 0.019042 BFGS: 139 14:58:18 -45.248920 0.000047 BFGS: 140 14:58:18 -45.248920 0.000000 BFGS: 141 14:58:18 -45.248920 0.000000 Minimization converged after 141 steps. Maximum force component: 8.51643265760038e-31 eV/Angstrom Maximum stress component: 5.104270877546432e-15 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 = [[0.125 0.125 0.125] [0.875 0.375 0.625] [0.375 0.625 0.875] [0.625 0.875 0.375] [0.375 0.875 0.625] [0.875 0.625 0.375] [0.625 0.375 0.875] [0.125 0.625 0.625] [0.875 0.875 0.125] [0.375 0.125 0.375] [0.375 0.375 0.125] [0.875 0.125 0.875] [0.625 0.125 0.625] [0.125 0.875 0.875] [0.125 0.375 0.375] [0.625 0.625 0.125]] cellpar = Cell([[6.9093510209346665, 2.0546934587970402e-32, -2.2696960230800457e-32], [3.3747954162438286e-32, 6.9093510209346665, 7.025368367538809e-17], [6.037861113874177e-32, 7.0253683675388e-17, 6.9093510209346665]]) forces = [[ 8.21107001e-64 2.69687034e-31 -5.67762177e-32] [-1.13552435e-31 5.67762177e-32 -1.41940544e-32] [-2.80332575e-31 -8.26803671e-31 5.67762177e-32] [ 2.83881089e-32 3.26463252e-31 -7.09702721e-32] [-8.51643266e-32 -4.25821633e-31 -2.27104871e-31] [ 5.96150286e-31 5.10985959e-31 -2.41298925e-31] [ 4.54209742e-31 7.80672994e-32 -4.25821633e-32] [-2.27104871e-31 1.41940544e-31 -2.27104871e-31] [-1.84522708e-31 -6.10344340e-31 -2.41298925e-31] [ 6.05565291e-64 -2.83881089e-32 8.51643266e-32] [ 2.12910816e-32 9.22613538e-32 9.38105467e-49] [-3.69045415e-31 7.09702721e-32 -1.56134599e-31] [-1.13552435e-31 1.98716762e-31 2.83881089e-32] [ 3.12269197e-31 3.69045415e-31 -1.98716762e-31] [-8.51643266e-31 6.38732449e-31 -4.82597851e-31] [-1.56134599e-31 1.13552435e-31 -7.80672994e-32]] stress = [-5.10427088e-15 -5.10427088e-15 -5.10427088e-15 9.38489821e-31 -1.07580784e-35 9.74492310e-52] energy per atom = -2.828057499977191 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0