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_JeongLee_2020_PdC__MO_068985622065_002 ==== 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 15:04:09 105.715608 28.973013 BFGS: 1 15:04:09 101.428105 28.196923 BFGS: 2 15:04:10 97.255574 27.439973 BFGS: 3 15:04:10 93.195177 26.701744 BFGS: 4 15:04:10 89.244135 25.981824 BFGS: 5 15:04:10 85.399734 25.279811 BFGS: 6 15:04:10 81.659316 24.595312 BFGS: 7 15:04:10 78.020284 23.927938 BFGS: 8 15:04:10 74.480097 23.277313 BFGS: 9 15:04:10 71.036272 22.643064 BFGS: 10 15:04:10 67.686377 22.024830 BFGS: 11 15:04:10 64.428040 21.422253 BFGS: 12 15:04:10 61.258936 20.834985 BFGS: 13 15:04:10 58.176796 20.262685 BFGS: 14 15:04:10 55.179399 19.705018 BFGS: 15 15:04:10 52.264575 19.161657 BFGS: 16 15:04:10 49.430203 18.632279 BFGS: 17 15:04:10 46.674208 18.116572 BFGS: 18 15:04:10 43.994563 17.614227 BFGS: 19 15:04:10 41.389287 17.124942 BFGS: 20 15:04:10 38.856442 16.648421 BFGS: 21 15:04:10 36.394137 16.184376 BFGS: 22 15:04:10 34.000520 15.732521 BFGS: 23 15:04:10 31.673785 15.292580 BFGS: 24 15:04:10 29.412164 14.864280 BFGS: 25 15:04:10 27.213932 14.447355 BFGS: 26 15:04:10 25.077402 14.041543 BFGS: 27 15:04:10 23.000926 13.646589 BFGS: 28 15:04:10 20.982895 13.262242 BFGS: 29 15:04:10 19.021736 12.888257 BFGS: 30 15:04:10 17.115912 12.524393 BFGS: 31 15:04:10 15.263923 12.170414 BFGS: 32 15:04:10 13.464305 11.826091 BFGS: 33 15:04:10 11.715625 11.491195 BFGS: 34 15:04:10 10.016486 11.165507 BFGS: 35 15:04:10 8.365523 10.848809 BFGS: 36 15:04:10 6.761404 10.540888 BFGS: 37 15:04:10 5.202829 10.241535 BFGS: 38 15:04:10 3.688526 9.950547 BFGS: 39 15:04:10 2.217256 9.667723 BFGS: 40 15:04:10 0.787811 9.392866 BFGS: 41 15:04:10 -0.600992 9.125785 BFGS: 42 15:04:10 -1.950304 8.866292 BFGS: 43 15:04:10 -3.261250 8.614200 BFGS: 44 15:04:11 -4.534925 8.369329 BFGS: 45 15:04:11 -5.772401 8.131501 BFGS: 46 15:04:11 -6.974719 7.900542 BFGS: 47 15:04:11 -8.142898 7.676280 BFGS: 48 15:04:11 -9.277930 7.458549 BFGS: 49 15:04:11 -10.380781 7.247183 BFGS: 50 15:04:11 -11.452395 7.042021 BFGS: 51 15:04:11 -12.493689 6.842904 BFGS: 52 15:04:11 -13.505560 6.649678 BFGS: 53 15:04:11 -14.488880 6.462189 BFGS: 54 15:04:11 -15.444496 6.280287 BFGS: 55 15:04:11 -16.373238 6.103826 BFGS: 56 15:04:11 -17.275909 5.932661 BFGS: 57 15:04:11 -18.153294 5.766649 BFGS: 58 15:04:11 -19.006155 5.605652 BFGS: 59 15:04:11 -19.835233 5.449532 BFGS: 60 15:04:11 -20.641251 5.298153 BFGS: 61 15:04:11 -21.424910 5.151385 BFGS: 62 15:04:11 -22.186891 5.009096 BFGS: 63 15:04:11 -22.927856 4.871157 BFGS: 64 15:04:11 -23.648449 4.737444 BFGS: 65 15:04:11 -24.349294 4.607832 BFGS: 66 15:04:11 -25.030998 4.482198 BFGS: 67 15:04:11 -25.694147 4.360422 BFGS: 68 15:04:11 -26.339311 4.242387 BFGS: 69 15:04:11 -26.967044 4.127975 BFGS: 70 15:04:11 -27.577879 4.017071 BFGS: 71 15:04:11 -28.172335 3.909563 BFGS: 72 15:04:11 -28.750912 3.805338 BFGS: 73 15:04:11 -29.314095 3.704288 BFGS: 74 15:04:11 -29.862352 3.606303 BFGS: 75 15:04:11 -30.396134 3.511277 BFGS: 76 15:04:11 -30.915878 3.419105 BFGS: 77 15:04:11 -31.422003 3.329683 BFGS: 78 15:04:11 -31.914915 3.242908 BFGS: 79 15:04:11 -32.395003 3.158681 BFGS: 80 15:04:11 -32.862641 3.076900 BFGS: 81 15:04:11 -33.318190 2.997470 BFGS: 82 15:04:11 -33.761995 2.920292 BFGS: 83 15:04:11 -34.194386 2.845273 BFGS: 84 15:04:11 -34.615680 2.772317 BFGS: 85 15:04:11 -35.026180 2.701333 BFGS: 86 15:04:11 -35.426174 2.632231 BFGS: 87 15:04:11 -35.815939 2.564920 BFGS: 88 15:04:12 -36.195735 2.499312 BFGS: 89 15:04:12 -36.565813 2.435321 BFGS: 90 15:04:12 -36.926408 2.372863 BFGS: 91 15:04:12 -37.277744 2.311853 BFGS: 92 15:04:12 -37.620033 2.252210 BFGS: 93 15:04:12 -37.953472 2.193854 BFGS: 94 15:04:12 -38.278249 2.136705 BFGS: 95 15:04:12 -38.594540 2.080687 BFGS: 96 15:04:12 -38.902508 2.025725 BFGS: 97 15:04:12 -39.202306 1.971745 BFGS: 98 15:04:12 -39.494077 1.918677 BFGS: 99 15:04:12 -39.777951 1.866450 BFGS: 100 15:04:12 -40.054051 1.814996 BFGS: 101 15:04:12 -40.322486 1.764252 BFGS: 102 15:04:12 -40.583358 1.714152 BFGS: 103 15:04:12 -40.836761 1.664636 BFGS: 104 15:04:12 -41.082776 1.615646 BFGS: 105 15:04:12 -41.321478 1.567124 BFGS: 106 15:04:12 -41.552933 1.519017 BFGS: 107 15:04:12 -41.777201 1.471272 BFGS: 108 15:04:12 -41.994331 1.423842 BFGS: 109 15:04:12 -42.204367 1.376678 BFGS: 110 15:04:12 -42.407345 1.329738 BFGS: 111 15:04:12 -42.603297 1.282981 BFGS: 112 15:04:12 -42.792247 1.236368 BFGS: 113 15:04:12 -42.974213 1.189863 BFGS: 114 15:04:12 -43.149210 1.143435 BFGS: 115 15:04:12 -43.317246 1.097054 BFGS: 116 15:04:12 -43.478327 1.050692 BFGS: 117 15:04:12 -43.632453 1.004327 BFGS: 118 15:04:12 -43.779624 0.957938 BFGS: 119 15:04:12 -43.919833 0.911507 BFGS: 120 15:04:12 -44.053073 0.865019 BFGS: 121 15:04:12 -44.179335 0.818464 BFGS: 122 15:04:12 -44.298608 0.771831 BFGS: 123 15:04:12 -44.410880 0.725117 BFGS: 124 15:04:12 -44.516139 0.678317 BFGS: 125 15:04:12 -44.614371 0.631433 BFGS: 126 15:04:12 -44.705565 0.584467 BFGS: 127 15:04:12 -44.789708 0.537425 BFGS: 128 15:04:12 -44.866789 0.490315 BFGS: 129 15:04:12 -44.936799 0.443148 BFGS: 130 15:04:12 -44.999731 0.395939 BFGS: 131 15:04:12 -45.055580 0.348701 BFGS: 132 15:04:13 -45.104341 0.301455 BFGS: 133 15:04:13 -45.146017 0.254219 BFGS: 134 15:04:13 -45.180609 0.207016 BFGS: 135 15:04:13 -45.208124 0.159871 BFGS: 136 15:04:13 -45.228574 0.112808 BFGS: 137 15:04:13 -45.241972 0.065856 BFGS: 138 15:04:13 -45.248338 0.019042 BFGS: 139 15:04:13 -45.248920 0.000047 BFGS: 140 15:04:13 -45.248920 0.000000 BFGS: 141 15:04:13 -45.248920 0.000000 Minimization converged after 141 steps. Maximum force component: 1.7742567996838504e-31 eV/Angstrom Maximum stress component: 5.056222993381211e-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([[6.9093510054243845, 1.2846511564256808e-32, -1.6264072023321443e-33], [8.962141467904975e-33, 6.9093510054243845, -4.16669398422511e-17], [3.4748916123259e-32, -4.166693984225111e-17, 6.9093510054243845]]) forces = [[ 9.93583808e-32 -5.67762176e-32 7.09702720e-33] [-1.06455408e-31 -2.12910816e-32 2.12910816e-32] [ 2.48395952e-32 -1.13552435e-31 -1.56134598e-31] [ 6.38732448e-32 4.27987238e-50 -7.09702720e-33] [ 1.59683112e-32 4.79049336e-32 -4.08079064e-32] [ 4.25821632e-32 -6.03247312e-32 -9.22613536e-32] [ 7.09702720e-33 1.59683112e-32 -1.59683112e-32] [ 6.38732448e-32 -5.67762176e-32 6.56475016e-32] [ 2.83881088e-32 3.54851360e-32 -2.83881088e-32] [-1.77425680e-31 -7.09702720e-33 -7.09702720e-32] [-3.90336496e-32 1.77425680e-33 4.96791904e-32] [-9.22613536e-32 -2.83881088e-32 1.41940544e-32] [ 8.51643264e-32 -2.83881088e-32 2.83881088e-32] [ 7.98415560e-32 5.50019608e-32 -1.06455408e-32] [ 6.38732448e-32 -3.54851360e-33 -7.09702720e-32] [ 5.67762176e-32 -2.83881088e-32 2.12910816e-32]] stress = [-5.05622299e-15 -5.05622299e-15 -5.05622299e-15 -1.52600851e-30 -3.73249488e-63 2.16298721e-65] energy per atom = -2.8280574955552082 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0