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: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== 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 16:42:36 105.715608 28.9730 BFGS: 1 16:42:36 101.428105 28.1969 BFGS: 2 16:42:36 97.255574 27.4400 BFGS: 3 16:42:37 93.195177 26.7017 BFGS: 4 16:42:37 89.244135 25.9818 BFGS: 5 16:42:37 85.399734 25.2798 BFGS: 6 16:42:37 81.659316 24.5953 BFGS: 7 16:42:37 78.020284 23.9279 BFGS: 8 16:42:37 74.480097 23.2773 BFGS: 9 16:42:37 71.036272 22.6431 BFGS: 10 16:42:37 67.686377 22.0248 BFGS: 11 16:42:37 64.428040 21.4223 BFGS: 12 16:42:37 61.258936 20.8350 BFGS: 13 16:42:37 58.176796 20.2627 BFGS: 14 16:42:37 55.179399 19.7050 BFGS: 15 16:42:37 52.264575 19.1617 BFGS: 16 16:42:37 49.430203 18.6323 BFGS: 17 16:42:37 46.674208 18.1166 BFGS: 18 16:42:37 43.994563 17.6142 BFGS: 19 16:42:37 41.389287 17.1249 BFGS: 20 16:42:37 38.856442 16.6484 BFGS: 21 16:42:37 36.394137 16.1844 BFGS: 22 16:42:37 34.000520 15.7325 BFGS: 23 16:42:38 31.673785 15.2926 BFGS: 24 16:42:38 29.412164 14.8643 BFGS: 25 16:42:38 27.213932 14.4474 BFGS: 26 16:42:38 25.077402 14.0415 BFGS: 27 16:42:38 23.000926 13.6466 BFGS: 28 16:42:38 20.982895 13.2622 BFGS: 29 16:42:38 19.021736 12.8883 BFGS: 30 16:42:38 17.115912 12.5244 BFGS: 31 16:42:38 15.263923 12.1704 BFGS: 32 16:42:38 13.464305 11.8261 BFGS: 33 16:42:38 11.715625 11.4912 BFGS: 34 16:42:38 10.016486 11.1655 BFGS: 35 16:42:38 8.365523 10.8488 BFGS: 36 16:42:38 6.761404 10.5409 BFGS: 37 16:42:38 5.202828 10.2415 BFGS: 38 16:42:38 3.688526 9.9505 BFGS: 39 16:42:38 2.217256 9.6677 BFGS: 40 16:42:38 0.787810 9.3929 BFGS: 41 16:42:38 -0.600992 9.1258 BFGS: 42 16:42:38 -1.950305 8.8663 BFGS: 43 16:42:38 -3.261250 8.6142 BFGS: 44 16:42:38 -4.534926 8.3693 BFGS: 45 16:42:38 -5.772401 8.1315 BFGS: 46 16:42:38 -6.974719 7.9005 BFGS: 47 16:42:38 -8.142898 7.6763 BFGS: 48 16:42:38 -9.277930 7.4585 BFGS: 49 16:42:38 -10.380781 7.2472 BFGS: 50 16:42:38 -11.452395 7.0420 BFGS: 51 16:42:39 -12.493690 6.8429 BFGS: 52 16:42:39 -13.505560 6.6497 BFGS: 53 16:42:39 -14.488880 6.4622 BFGS: 54 16:42:39 -15.444497 6.2803 BFGS: 55 16:42:39 -16.373238 6.1038 BFGS: 56 16:42:39 -17.275909 5.9327 BFGS: 57 16:42:39 -18.153294 5.7666 BFGS: 58 16:42:39 -19.006155 5.6057 BFGS: 59 16:42:39 -19.835233 5.4495 BFGS: 60 16:42:39 -20.641251 5.2982 BFGS: 61 16:42:39 -21.424910 5.1514 BFGS: 62 16:42:39 -22.186891 5.0091 BFGS: 63 16:42:39 -22.927856 4.8712 BFGS: 64 16:42:39 -23.648449 4.7374 BFGS: 65 16:42:39 -24.349294 4.6078 BFGS: 66 16:42:39 -25.030998 4.4822 BFGS: 67 16:42:39 -25.694147 4.3604 BFGS: 68 16:42:39 -26.339311 4.2424 BFGS: 69 16:42:39 -26.967044 4.1280 BFGS: 70 16:42:39 -27.577879 4.0171 BFGS: 71 16:42:39 -28.172335 3.9096 BFGS: 72 16:42:39 -28.750912 3.8053 BFGS: 73 16:42:39 -29.314095 3.7043 BFGS: 74 16:42:39 -29.862352 3.6063 BFGS: 75 16:42:39 -30.396134 3.5113 BFGS: 76 16:42:39 -30.915878 3.4191 BFGS: 77 16:42:39 -31.422003 3.3297 BFGS: 78 16:42:39 -31.914915 3.2429 BFGS: 79 16:42:39 -32.395003 3.1587 BFGS: 80 16:42:40 -32.862642 3.0769 BFGS: 81 16:42:40 -33.318191 2.9975 BFGS: 82 16:42:40 -33.761995 2.9203 BFGS: 83 16:42:40 -34.194386 2.8453 BFGS: 84 16:42:40 -34.615680 2.7723 BFGS: 85 16:42:40 -35.026180 2.7013 BFGS: 86 16:42:40 -35.426174 2.6322 BFGS: 87 16:42:40 -35.815939 2.5649 BFGS: 88 16:42:40 -36.195735 2.4993 BFGS: 89 16:42:40 -36.565813 2.4353 BFGS: 90 16:42:40 -36.926408 2.3729 BFGS: 91 16:42:40 -37.277744 2.3119 BFGS: 92 16:42:40 -37.620033 2.2522 BFGS: 93 16:42:40 -37.953472 2.1939 BFGS: 94 16:42:40 -38.278249 2.1367 BFGS: 95 16:42:40 -38.594540 2.0807 BFGS: 96 16:42:40 -38.902508 2.0257 BFGS: 97 16:42:40 -39.202306 1.9717 BFGS: 98 16:42:40 -39.494077 1.9187 BFGS: 99 16:42:40 -39.777951 1.8664 BFGS: 100 16:42:40 -40.054051 1.8150 BFGS: 101 16:42:40 -40.322486 1.7643 BFGS: 102 16:42:40 -40.583358 1.7142 BFGS: 103 16:42:40 -40.836761 1.6646 BFGS: 104 16:42:40 -41.082776 1.6156 BFGS: 105 16:42:40 -41.321478 1.5671 BFGS: 106 16:42:40 -41.552934 1.5190 BFGS: 107 16:42:40 -41.777201 1.4713 BFGS: 108 16:42:40 -41.994331 1.4238 BFGS: 109 16:42:41 -42.204367 1.3767 BFGS: 110 16:42:41 -42.407346 1.3297 BFGS: 111 16:42:41 -42.603297 1.2830 BFGS: 112 16:42:41 -42.792247 1.2364 BFGS: 113 16:42:41 -42.974213 1.1899 BFGS: 114 16:42:41 -43.149210 1.1434 BFGS: 115 16:42:41 -43.317246 1.0971 BFGS: 116 16:42:41 -43.478327 1.0507 BFGS: 117 16:42:41 -43.632454 1.0043 BFGS: 118 16:42:41 -43.779624 0.9579 BFGS: 119 16:42:41 -43.919833 0.9115 BFGS: 120 16:42:41 -44.053073 0.8650 BFGS: 121 16:42:41 -44.179335 0.8185 BFGS: 122 16:42:41 -44.298608 0.7718 BFGS: 123 16:42:41 -44.410880 0.7251 BFGS: 124 16:42:41 -44.516139 0.6783 BFGS: 125 16:42:41 -44.614371 0.6314 BFGS: 126 16:42:41 -44.705565 0.5845 BFGS: 127 16:42:41 -44.789708 0.5374 BFGS: 128 16:42:41 -44.866789 0.4903 BFGS: 129 16:42:41 -44.936799 0.4431 BFGS: 130 16:42:41 -44.999731 0.3959 BFGS: 131 16:42:41 -45.055580 0.3487 BFGS: 132 16:42:41 -45.104341 0.3015 BFGS: 133 16:42:41 -45.146017 0.2542 BFGS: 134 16:42:41 -45.180609 0.2070 BFGS: 135 16:42:41 -45.208124 0.1599 BFGS: 136 16:42:41 -45.228574 0.1128 BFGS: 137 16:42:41 -45.241972 0.0659 BFGS: 138 16:42:42 -45.248338 0.0190 BFGS: 139 16:42:42 -45.248920 0.0000 BFGS: 140 16:42:42 -45.248920 0.0000 BFGS: 141 16:42:42 -45.248920 0.0000 Minimization converged after 141 steps. Maximum force component: 1.7742568029675183e-31 eV/Angstrom Maximum stress component: 4.866737272326937e-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([[6.909351018211718, -8.032239455461935e-33, -8.51886618956795e-33], [-9.277464057620035e-33, 6.909351018211718, 6.476448449334693e-17], [8.272599107996277e-33, 6.476448449334683e-17, 6.909351018211718]]) forces = [[ 8.69385833e-32 9.58098674e-32 -1.06455408e-32] [ 1.77425680e-32 1.41940544e-32 5.32277041e-33] [-7.00427572e-65 1.41940544e-32 -4.25821633e-32] [ 3.54851361e-33 6.56475017e-32 -1.77425680e-32] [-1.06455408e-31 3.54851361e-32 -8.51643265e-32] [ 8.02443411e-65 -1.13552435e-31 -6.03247313e-32] [ 2.12910816e-32 -1.41940544e-32 3.54851361e-32] [ 5.67762177e-32 3.54851361e-32 2.83881088e-32] [-8.87128401e-32 1.06455408e-32 -8.16158129e-32] [-5.85504745e-32 7.09702721e-32 7.09702721e-33] [ 1.41940544e-32 1.77425680e-32 -1.41940544e-32] [-1.77425680e-32 7.09702721e-33 -3.54851361e-32] [ 7.80672993e-32 8.87128401e-32 2.30653384e-32] [ 1.63231626e-31 4.96791905e-32 -7.80672993e-32] [-4.25821633e-32 1.13552435e-31 1.77425680e-31] [ 7.45187857e-32 4.61306769e-32 2.12910816e-32]] stress = [-4.86673727e-15 -4.86673727e-15 -4.86673727e-15 -1.31258274e-32 3.93376481e-63 5.25117934e-64] energy per atom = -2.828057499910417 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0