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_Lee_2006_FeC__MO_856956178669_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 20:54:33 105.715608 28.973013 BFGS: 1 20:54:33 101.428105 28.196923 BFGS: 2 20:54:33 97.255574 27.439974 BFGS: 3 20:54:33 93.195177 26.701744 BFGS: 4 20:54:33 89.244135 25.981824 BFGS: 5 20:54:33 85.399734 25.279812 BFGS: 6 20:54:33 81.659316 24.595312 BFGS: 7 20:54:33 78.020284 23.927938 BFGS: 8 20:54:33 74.480097 23.277313 BFGS: 9 20:54:33 71.036272 22.643064 BFGS: 10 20:54:33 67.686377 22.024829 BFGS: 11 20:54:33 64.428040 21.422252 BFGS: 12 20:54:33 61.258936 20.834984 BFGS: 13 20:54:33 58.176796 20.262685 BFGS: 14 20:54:33 55.179399 19.705018 BFGS: 15 20:54:33 52.264575 19.161657 BFGS: 16 20:54:33 49.430203 18.632280 BFGS: 17 20:54:33 46.674208 18.116573 BFGS: 18 20:54:33 43.994563 17.614227 BFGS: 19 20:54:33 41.389287 17.124942 BFGS: 20 20:54:33 38.856442 16.648421 BFGS: 21 20:54:33 36.394137 16.184375 BFGS: 22 20:54:33 34.000520 15.732521 BFGS: 23 20:54:33 31.673785 15.292580 BFGS: 24 20:54:33 29.412164 14.864280 BFGS: 25 20:54:33 27.213932 14.447355 BFGS: 26 20:54:33 25.077402 14.041543 BFGS: 27 20:54:33 23.000926 13.646589 BFGS: 28 20:54:33 20.982895 13.262242 BFGS: 29 20:54:34 19.021736 12.888257 BFGS: 30 20:54:34 17.115912 12.524393 BFGS: 31 20:54:34 15.263923 12.170415 BFGS: 32 20:54:34 13.464305 11.826091 BFGS: 33 20:54:34 11.715625 11.491195 BFGS: 34 20:54:34 10.016486 11.165507 BFGS: 35 20:54:34 8.365523 10.848809 BFGS: 36 20:54:34 6.761404 10.540888 BFGS: 37 20:54:34 5.202828 10.241535 BFGS: 38 20:54:34 3.688526 9.950547 BFGS: 39 20:54:34 2.217256 9.667723 BFGS: 40 20:54:34 0.787810 9.392866 BFGS: 41 20:54:34 -0.600992 9.125785 BFGS: 42 20:54:34 -1.950305 8.866292 BFGS: 43 20:54:34 -3.261250 8.614200 BFGS: 44 20:54:34 -4.534926 8.369329 BFGS: 45 20:54:34 -5.772401 8.131501 BFGS: 46 20:54:34 -6.974719 7.900542 BFGS: 47 20:54:34 -8.142898 7.676280 BFGS: 48 20:54:34 -9.277930 7.458549 BFGS: 49 20:54:34 -10.380781 7.247183 BFGS: 50 20:54:34 -11.452395 7.042021 BFGS: 51 20:54:34 -12.493690 6.842904 BFGS: 52 20:54:34 -13.505560 6.649678 BFGS: 53 20:54:34 -14.488880 6.462189 BFGS: 54 20:54:34 -15.444497 6.280288 BFGS: 55 20:54:34 -16.373238 6.103826 BFGS: 56 20:54:34 -17.275909 5.932661 BFGS: 57 20:54:34 -18.153294 5.766650 BFGS: 58 20:54:34 -19.006155 5.605652 BFGS: 59 20:54:34 -19.835233 5.449532 BFGS: 60 20:54:34 -20.641251 5.298153 BFGS: 61 20:54:34 -21.424910 5.151385 BFGS: 62 20:54:34 -22.186891 5.009096 BFGS: 63 20:54:34 -22.927856 4.871157 BFGS: 64 20:54:35 -23.648449 4.737444 BFGS: 65 20:54:35 -24.349294 4.607832 BFGS: 66 20:54:35 -25.030998 4.482198 BFGS: 67 20:54:35 -25.694147 4.360422 BFGS: 68 20:54:35 -26.339311 4.242387 BFGS: 69 20:54:35 -26.967044 4.127975 BFGS: 70 20:54:35 -27.577879 4.017071 BFGS: 71 20:54:35 -28.172335 3.909563 BFGS: 72 20:54:35 -28.750912 3.805338 BFGS: 73 20:54:35 -29.314095 3.704288 BFGS: 74 20:54:35 -29.862352 3.606303 BFGS: 75 20:54:35 -30.396134 3.511277 BFGS: 76 20:54:35 -30.915878 3.419105 BFGS: 77 20:54:35 -31.422003 3.329683 BFGS: 78 20:54:35 -31.914915 3.242908 BFGS: 79 20:54:35 -32.395003 3.158681 BFGS: 80 20:54:35 -32.862642 3.076900 BFGS: 81 20:54:35 -33.318191 2.997470 BFGS: 82 20:54:35 -33.761995 2.920292 BFGS: 83 20:54:35 -34.194386 2.845273 BFGS: 84 20:54:35 -34.615680 2.772317 BFGS: 85 20:54:35 -35.026180 2.701333 BFGS: 86 20:54:35 -35.426174 2.632231 BFGS: 87 20:54:35 -35.815939 2.564920 BFGS: 88 20:54:35 -36.195735 2.499312 BFGS: 89 20:54:35 -36.565813 2.435322 BFGS: 90 20:54:35 -36.926408 2.372863 BFGS: 91 20:54:35 -37.277744 2.311853 BFGS: 92 20:54:35 -37.620033 2.252210 BFGS: 93 20:54:35 -37.953472 2.193854 BFGS: 94 20:54:35 -38.278249 2.136705 BFGS: 95 20:54:35 -38.594540 2.080687 BFGS: 96 20:54:35 -38.902508 2.025725 BFGS: 97 20:54:35 -39.202306 1.971745 BFGS: 98 20:54:36 -39.494077 1.918677 BFGS: 99 20:54:36 -39.777951 1.866450 BFGS: 100 20:54:36 -40.054051 1.814996 BFGS: 101 20:54:36 -40.322486 1.764252 BFGS: 102 20:54:36 -40.583358 1.714152 BFGS: 103 20:54:36 -40.836761 1.664636 BFGS: 104 20:54:36 -41.082776 1.615646 BFGS: 105 20:54:36 -41.321478 1.567124 BFGS: 106 20:54:36 -41.552934 1.519017 BFGS: 107 20:54:36 -41.777201 1.471272 BFGS: 108 20:54:36 -41.994331 1.423842 BFGS: 109 20:54:36 -42.204367 1.376678 BFGS: 110 20:54:36 -42.407346 1.329738 BFGS: 111 20:54:36 -42.603297 1.282981 BFGS: 112 20:54:36 -42.792247 1.236368 BFGS: 113 20:54:36 -42.974213 1.189863 BFGS: 114 20:54:36 -43.149210 1.143435 BFGS: 115 20:54:36 -43.317246 1.097054 BFGS: 116 20:54:36 -43.478327 1.050692 BFGS: 117 20:54:36 -43.632454 1.004327 BFGS: 118 20:54:36 -43.779624 0.957938 BFGS: 119 20:54:36 -43.919833 0.911507 BFGS: 120 20:54:36 -44.053073 0.865019 BFGS: 121 20:54:36 -44.179335 0.818464 BFGS: 122 20:54:36 -44.298608 0.771831 BFGS: 123 20:54:36 -44.410880 0.725117 BFGS: 124 20:54:36 -44.516139 0.678317 BFGS: 125 20:54:36 -44.614371 0.631433 BFGS: 126 20:54:36 -44.705565 0.584467 BFGS: 127 20:54:36 -44.789708 0.537425 BFGS: 128 20:54:36 -44.866789 0.490315 BFGS: 129 20:54:36 -44.936799 0.443148 BFGS: 130 20:54:36 -44.999731 0.395939 BFGS: 131 20:54:36 -45.055580 0.348701 BFGS: 132 20:54:36 -45.104341 0.301455 BFGS: 133 20:54:37 -45.146017 0.254219 BFGS: 134 20:54:37 -45.180609 0.207016 BFGS: 135 20:54:37 -45.208124 0.159871 BFGS: 136 20:54:37 -45.228574 0.112808 BFGS: 137 20:54:37 -45.241972 0.065856 BFGS: 138 20:54:37 -45.248338 0.019042 BFGS: 139 20:54:37 -45.248920 0.000047 BFGS: 140 20:54:37 -45.248920 0.000000 BFGS: 141 20:54:37 -45.248920 0.000000 Minimization converged after 141 steps. Maximum force component: 4.6130676833344263e-32 eV/Angstrom Maximum stress component: 4.8436396909639525e-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([[6.909351011649773, -1.4997406622916141e-32, 1.1493138941191651e-32], [3.8686798012807225e-33, 6.909351011649773, 5.405727806611584e-18], [-1.1481401660354112e-32, 5.405727806611603e-18, 6.909351011649773]]) forces = [[ 2.48395952e-32 -1.41940544e-32 -1.06455408e-32] [-1.06455408e-32 -1.41940544e-32 -1.11051233e-50] [-5.32277040e-33 -5.32277040e-33 1.24197976e-32] [ 2.48395952e-32 1.41940544e-32 2.48395952e-32] [ 7.09702721e-33 2.83881088e-32 8.87128401e-33] [ 3.54851360e-33 1.77425680e-32 2.12910816e-32] [-1.72990038e-32 1.89623696e-32 1.95168248e-32] [ 3.01623656e-32 -3.54851360e-33 7.09702721e-33] [ 1.06455408e-32 2.83881088e-32 1.06455408e-32] [-3.90336496e-32 2.48395952e-32 7.09702721e-33] [ 1.33069260e-32 -3.99207780e-33 -6.65346300e-33] [ 1.41940544e-32 7.09702721e-33 3.54851360e-32] [ 2.48395952e-32 -7.09702721e-33 7.09702721e-33] [-1.77425680e-32 1.77425680e-33 1.38814041e-51] [ 4.61306768e-32 -2.83881088e-32 -1.41940544e-32] [ 2.35089026e-32 -3.54851360e-33 2.66138520e-33]] stress = [-4.84363969e-15 -4.84363969e-15 -4.84363969e-15 -1.86600438e-34 1.68209294e-63 -4.62531668e-64] energy per atom = -2.828057500038511 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0