element(s): ['C'] AFLOW prototype label: A_oC16_65_mn Parameter names: ['a', 'b/a', 'c/a', 'z1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['4.883', '1.1391972', '0.87542494', '0.15709997', '0.85013575', '0.6807677'] Parameter values for parameter set 1: ['4.9133', '1.1162152', '1.3733336', '0.10134088', '0.12560938', '0.81864012'] model name: Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.15709997] [0. 0.85013575 0.6807677 ]] spacegroup = 65 cell = [[4.883, 0, 0], [0, 5.5627, 0], [0, 0, 4.2747]] ========================================= Step Time Energy fmax BFGS: 0 16:38:30 -112.223696 4.778253 BFGS: 1 16:38:30 -113.351324 3.112720 BFGS: 2 16:38:30 -114.243428 1.427164 BFGS: 3 16:38:30 -114.703870 1.086033 BFGS: 4 16:38:30 -114.915017 1.026519 BFGS: 5 16:38:30 -115.055992 1.078496 BFGS: 6 16:38:30 -115.183582 1.174746 BFGS: 7 16:38:30 -115.307832 1.219861 BFGS: 8 16:38:30 -115.478014 1.298324 BFGS: 9 16:38:30 -115.625624 1.494823 BFGS: 10 16:38:31 -115.775727 1.561809 BFGS: 11 16:38:31 -115.921494 1.546333 BFGS: 12 16:38:31 -116.058863 1.475476 BFGS: 13 16:38:31 -116.185240 1.366467 BFGS: 14 16:38:31 -116.298969 1.229484 BFGS: 15 16:38:31 -116.398874 1.123751 BFGS: 16 16:38:31 -116.484420 1.089822 BFGS: 17 16:38:31 -116.556023 1.054689 BFGS: 18 16:38:31 -116.615459 1.019188 BFGS: 19 16:38:31 -116.665923 0.984579 BFGS: 20 16:38:31 -116.711258 0.952156 BFGS: 21 16:38:31 -116.754559 0.922663 BFGS: 22 16:38:31 -116.797394 0.896096 BFGS: 23 16:38:31 -116.840103 0.871976 BFGS: 24 16:38:32 -116.882443 0.849704 BFGS: 25 16:38:32 -116.924053 0.828752 BFGS: 26 16:38:32 -116.964663 0.808725 BFGS: 27 16:38:32 -117.004152 0.789362 BFGS: 28 16:38:33 -117.042524 0.770500 BFGS: 29 16:38:33 -117.079860 0.752042 BFGS: 30 16:38:33 -117.116273 0.741791 BFGS: 31 16:38:34 -117.151884 0.774417 BFGS: 32 16:38:34 -117.186801 0.801187 BFGS: 33 16:38:35 -117.221116 0.822822 BFGS: 34 16:38:35 -117.254901 0.839919 BFGS: 35 16:38:36 -117.288210 0.852984 BFGS: 36 16:38:37 -117.321081 0.862438 BFGS: 37 16:38:37 -117.353540 0.868645 BFGS: 38 16:38:37 -117.385600 0.871918 BFGS: 39 16:38:37 -117.417265 0.872528 BFGS: 40 16:38:37 -117.448534 0.870718 BFGS: 41 16:38:38 -117.479397 0.866703 BFGS: 42 16:38:38 -117.509842 0.860679 BFGS: 43 16:38:39 -117.539853 0.852824 BFGS: 44 16:38:39 -117.569411 0.843304 BFGS: 45 16:38:40 -117.598497 0.832271 BFGS: 46 16:38:40 -117.627090 0.819868 BFGS: 47 16:38:41 -117.655169 0.806230 BFGS: 48 16:38:42 -117.682713 0.791481 BFGS: 49 16:38:42 -117.709704 0.775741 BFGS: 50 16:38:43 -117.736122 0.759121 BFGS: 51 16:38:44 -117.761951 0.741727 BFGS: 52 16:38:44 -117.787175 0.723660 BFGS: 53 16:38:44 -117.811781 0.705014 BFGS: 54 16:38:45 -117.835757 0.685877 BFGS: 55 16:38:45 -117.859094 0.666333 BFGS: 56 16:38:45 -117.881784 0.646460 BFGS: 57 16:38:46 -117.903823 0.626330 BFGS: 58 16:38:46 -117.925205 0.606012 BFGS: 59 16:38:46 -117.945930 0.585568 BFGS: 60 16:38:46 -117.965998 0.565056 BFGS: 61 16:38:46 -117.985410 0.544531 BFGS: 62 16:38:46 -118.004170 0.524042 BFGS: 63 16:38:46 -118.022281 0.503635 BFGS: 64 16:38:46 -118.039751 0.483354 BFGS: 65 16:38:47 -118.056585 0.463236 BFGS: 66 16:38:47 -118.072792 0.443317 BFGS: 67 16:38:47 -118.088380 0.423629 BFGS: 68 16:38:48 -118.103360 0.404201 BFGS: 69 16:38:48 -118.117741 0.385060 BFGS: 70 16:38:48 -118.131534 0.366228 BFGS: 71 16:38:49 -118.144751 0.347725 BFGS: 72 16:38:49 -118.157402 0.329572 BFGS: 73 16:38:49 -118.169500 0.311785 BFGS: 74 16:38:49 -118.181057 0.294378 BFGS: 75 16:38:49 -118.192085 0.277366 BFGS: 76 16:38:49 -118.202596 0.265379 BFGS: 77 16:38:49 -118.212603 0.258287 BFGS: 78 16:38:50 -118.222117 0.250991 BFGS: 79 16:38:50 -118.231151 0.243503 BFGS: 80 16:38:50 -118.239718 0.235836 BFGS: 81 16:38:50 -118.247829 0.228002 BFGS: 82 16:38:51 -118.255496 0.220011 BFGS: 83 16:38:51 -118.262731 0.211875 BFGS: 84 16:38:51 -118.269546 0.203603 BFGS: 85 16:38:51 -118.275952 0.195207 BFGS: 86 16:38:52 -118.281960 0.186695 BFGS: 87 16:38:52 -118.287580 0.178077 BFGS: 88 16:38:52 -118.292825 0.169362 BFGS: 89 16:38:53 -118.297704 0.160559 BFGS: 90 16:38:53 -118.302228 0.151676 BFGS: 91 16:38:53 -118.306406 0.142721 BFGS: 92 16:38:53 -118.310249 0.133701 BFGS: 93 16:38:53 -118.313767 0.124623 BFGS: 94 16:38:54 -118.316968 0.115494 BFGS: 95 16:38:54 -118.319862 0.106321 BFGS: 96 16:38:54 -118.322457 0.097109 BFGS: 97 16:38:55 -118.324764 0.087864 BFGS: 98 16:38:55 -118.326789 0.078589 BFGS: 99 16:38:55 -118.328542 0.069290 BFGS: 100 16:38:55 -118.330031 0.059969 BFGS: 101 16:38:55 -118.331263 0.050628 BFGS: 102 16:38:56 -118.332248 0.041268 BFGS: 103 16:38:56 -118.332992 0.031885 BFGS: 104 16:38:57 -118.333504 0.022469 BFGS: 105 16:38:57 -118.333792 0.016446 BFGS: 106 16:38:57 -118.333870 0.015208 BFGS: 107 16:38:58 -118.333877 0.013240 BFGS: 108 16:38:58 -118.333900 0.002974 BFGS: 109 16:38:58 -118.333903 0.003149 BFGS: 110 16:38:59 -118.333904 0.003234 BFGS: 111 16:38:59 -118.333904 0.003008 BFGS: 112 16:38:59 -118.333905 0.002101 BFGS: 113 16:38:59 -118.333905 0.001104 BFGS: 114 16:39:00 -118.333905 0.000669 BFGS: 115 16:39:00 -118.333905 0.000411 BFGS: 116 16:39:00 -118.333905 0.000127 BFGS: 117 16:39:01 -118.333905 0.000026 BFGS: 118 16:39:01 -118.333905 0.000006 BFGS: 119 16:39:01 -118.333905 0.000001 BFGS: 120 16:39:01 -118.333905 0.000000 BFGS: 121 16:39:01 -118.333905 0.000000 BFGS: 122 16:39:01 -118.333905 0.000000 BFGS: 123 16:39:01 -118.333905 0.000000 Minimization converged after 123 steps. Maximum force component: 4.714497681135299e-09 eV/Angstrom Maximum stress component: 4.6257974233744107e-11 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 = [[0.25 0.25 0.16666667] [0.75 0.75 0.16666667] [0.75 0.25 0.83333333] [0.25 0.75 0.83333333] [0.75 0.75 0.83333333] [0.25 0.25 0.83333333] [0.25 0.75 0.16666667] [0.75 0.25 0.16666667] [1. 0.75 0.66666667] [1. 0.25 0.66666667] [1. 0.75 0.33333333] [1. 0.25 0.33333333] [0.5 0.25 0.66666667] [0.5 0.75 0.66666667] [0.5 0.25 0.33333333] [0.5 0.75 0.33333333]] cellpar = Cell([[4.911141439206686, -2.869050384029582e-36, 0.0], [-1.8471569478300084e-36, 7.336716947713984, 0.0], [0.0, 0.0, 4.253173247918565]]) forces = [[-1.93710374e-30 9.04320183e-32 -4.71449768e-09] [ 1.45282781e-30 -2.93904060e-31 -4.71449768e-09] [ 3.14779358e-30 -1.80864037e-31 4.71449768e-09] [ 1.93710374e-30 -2.03472041e-31 4.71449768e-09] [ 2.17924171e-30 4.52160092e-32 4.71449768e-09] [-9.68551870e-31 9.04320183e-32 4.71449768e-09] [ 2.84599590e-68 -1.13040023e-31 -4.71449768e-09] [-2.42137968e-31 -1.80864037e-31 -4.71449768e-09] [-6.51729288e-47 2.58860154e-10 1.65008451e-10] [ 6.51729288e-47 -2.58860154e-10 1.65008451e-10] [-2.42137968e-31 2.58860154e-10 -1.65008451e-10] [ 6.51729288e-47 -2.58860154e-10 -1.65008451e-10] [-6.51729288e-47 2.58860154e-10 1.65008451e-10] [-1.21068984e-31 -2.58860154e-10 1.65008451e-10] [-3.63206951e-31 2.58860154e-10 -1.65008451e-10] [ 1.21068984e-31 -2.58860154e-10 -1.65008451e-10]] stress = [ 3.27785285e-11 -6.68238075e-12 -4.62579742e-11 0.00000000e+00 0.00000000e+00 1.59308564e-43] energy per atom = -7.39586908669593 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.25 0.25 0.10134088] [0. 0.12560938 0.81864012]] spacegroup = 65 cell = [[4.9133, 0, 0], [0, 5.4843, 0], [0, 0, 6.7476]] ========================================= Step Time Energy fmax BFGS: 0 16:39:09 -101.176566 12.873752 BFGS: 1 16:39:09 -104.528160 2.177133 BFGS: 2 16:39:10 -105.134490 1.527273 BFGS: 3 16:39:10 -105.512025 1.286580 BFGS: 4 16:39:10 -105.624206 1.286984 BFGS: 5 16:39:11 -105.712746 1.245462 BFGS: 6 16:39:11 -105.794434 1.186699 BFGS: 7 16:39:11 -105.876000 1.120139 BFGS: 8 16:39:12 -105.956725 1.049342 BFGS: 9 16:39:12 -106.035009 0.975952 BFGS: 10 16:39:13 -106.109334 0.908979 BFGS: 11 16:39:13 -106.178400 0.860962 BFGS: 12 16:39:13 -106.241128 0.790537 BFGS: 13 16:39:14 -106.296624 0.701370 BFGS: 14 16:39:14 -106.344169 0.596075 BFGS: 15 16:39:15 -106.383233 0.503370 BFGS: 16 16:39:16 -106.413510 0.418186 BFGS: 17 16:39:16 -106.435019 0.330047 BFGS: 18 16:39:17 -106.448370 0.335906 BFGS: 19 16:39:17 -106.455451 0.368482 BFGS: 20 16:39:18 -106.460742 0.347890 BFGS: 21 16:39:18 -106.475660 0.263326 BFGS: 22 16:39:19 -106.485822 0.236497 BFGS: 23 16:39:19 -106.491929 0.156496 BFGS: 24 16:39:20 -106.493953 0.197779 BFGS: 25 16:39:20 -106.496188 0.237666 BFGS: 26 16:39:20 -106.500261 0.287355 BFGS: 27 16:39:21 -106.506828 0.333822 BFGS: 28 16:39:21 -106.513796 0.363041 BFGS: 29 16:39:22 -106.521336 0.385443 BFGS: 30 16:39:22 -106.529321 0.410563 BFGS: 31 16:39:23 -106.537606 0.443723 BFGS: 32 16:39:23 -106.546003 0.474918 BFGS: 33 16:39:24 -106.554681 0.504056 BFGS: 34 16:39:24 -106.563787 0.530703 BFGS: 35 16:39:25 -106.573445 0.554477 BFGS: 36 16:39:25 -106.583754 0.575149 BFGS: 37 16:39:26 -106.594782 0.592639 BFGS: 38 16:39:26 -106.606572 0.606991 BFGS: 39 16:39:27 -106.619147 0.618339 BFGS: 40 16:39:27 -106.632510 0.626866 BFGS: 41 16:39:28 -106.646654 0.632784 BFGS: 42 16:39:28 -106.661563 0.636314 BFGS: 43 16:39:28 -106.677217 0.637672 BFGS: 44 16:39:29 -106.693593 0.637063 BFGS: 45 16:39:29 -106.710668 0.634680 BFGS: 46 16:39:29 -106.728420 0.630695 BFGS: 47 16:39:30 -106.746828 0.625268 BFGS: 48 16:39:30 -106.765872 0.618540 BFGS: 49 16:39:31 -106.785537 0.613460 BFGS: 50 16:39:31 -106.805807 0.618189 BFGS: 51 16:39:31 -106.826670 0.622640 BFGS: 52 16:39:31 -106.848115 0.626856 BFGS: 53 16:39:32 -106.870136 0.630877 BFGS: 54 16:39:32 -106.892727 0.634742 BFGS: 55 16:39:32 -106.915885 0.638487 BFGS: 56 16:39:32 -106.939609 0.642145 BFGS: 57 16:39:33 -106.963900 0.645752 BFGS: 58 16:39:33 -106.988762 0.649339 BFGS: 59 16:39:33 -107.014201 0.652941 BFGS: 60 16:39:33 -107.040223 0.656587 BFGS: 61 16:39:34 -107.066840 0.660308 BFGS: 62 16:39:34 -107.094062 0.664137 BFGS: 63 16:39:35 -107.121904 0.668106 BFGS: 64 16:39:35 -107.150382 0.672246 BFGS: 65 16:39:35 -107.179515 0.676589 BFGS: 66 16:39:36 -107.209324 0.681168 BFGS: 67 16:39:36 -107.239830 0.686019 BFGS: 68 16:39:36 -107.271061 0.691174 BFGS: 69 16:39:36 -107.303045 0.696670 BFGS: 70 16:39:37 -107.335811 0.702545 BFGS: 71 16:39:37 -107.369393 0.708837 BFGS: 72 16:39:37 -107.403828 0.715584 BFGS: 73 16:39:37 -107.439155 0.722831 BFGS: 74 16:39:37 -107.475416 0.730619 BFGS: 75 16:39:38 -107.512658 0.738993 BFGS: 76 16:39:38 -107.550929 0.748001 BFGS: 77 16:39:38 -107.590283 0.757691 BFGS: 78 16:39:38 -107.630777 0.768114 BFGS: 79 16:39:38 -107.672471 0.779324 BFGS: 80 16:39:38 -107.715432 0.791375 BFGS: 81 16:39:38 -107.759728 0.804323 BFGS: 82 16:39:38 -107.805436 0.818229 BFGS: 83 16:39:38 -107.852633 0.833152 BFGS: 84 16:39:39 -107.901406 0.849156 BFGS: 85 16:39:39 -107.951846 0.866305 BFGS: 86 16:39:39 -108.004048 0.884664 BFGS: 87 16:39:39 -108.058114 0.904299 BFGS: 88 16:39:39 -108.114154 0.925279 BFGS: 89 16:39:39 -108.172283 0.947670 BFGS: 90 16:39:39 -108.232622 0.971541 BFGS: 91 16:39:39 -108.295300 0.996957 BFGS: 92 16:39:40 -108.360452 1.023984 BFGS: 93 16:39:40 -108.428221 1.052682 BFGS: 94 16:39:40 -108.498756 1.083111 BFGS: 95 16:39:40 -108.572213 1.115324 BFGS: 96 16:39:40 -108.648755 1.149368 BFGS: 97 16:39:40 -108.728552 1.185282 BFGS: 98 16:39:40 -108.811779 1.223096 BFGS: 99 16:39:40 -108.898616 1.262829 BFGS: 100 16:39:40 -108.989247 1.304481 BFGS: 101 16:39:40 -109.083861 1.348040 BFGS: 102 16:39:40 -109.182647 1.393469 BFGS: 103 16:39:40 -109.285795 1.440712 BFGS: 104 16:39:41 -109.393492 1.489683 BFGS: 105 16:39:41 -109.505921 1.540264 BFGS: 106 16:39:41 -109.623256 1.592302 BFGS: 107 16:39:41 -109.745660 1.645605 BFGS: 108 16:39:41 -109.873281 1.699933 BFGS: 109 16:39:41 -110.006244 1.754996 BFGS: 110 16:39:42 -110.144651 1.810445 BFGS: 111 16:39:42 -110.288567 1.865875 BFGS: 112 16:39:42 -110.438023 1.920811 BFGS: 113 16:39:42 -110.593000 1.974711 BFGS: 114 16:39:42 -110.753427 2.026959 BFGS: 115 16:39:42 -110.919173 2.076865 BFGS: 116 16:39:42 -111.090038 2.123666 BFGS: 117 16:39:42 -111.265753 2.166533 BFGS: 118 16:39:42 -111.445973 2.204575 BFGS: 119 16:39:42 -111.630282 2.236864 BFGS: 120 16:39:43 -111.818199 2.262455 BFGS: 121 16:39:43 -112.009207 2.280444 BFGS: 122 16:39:43 -112.202813 2.290082 BFGS: 123 16:39:43 -112.399167 2.291907 BFGS: 124 16:39:43 -112.596574 2.283376 BFGS: 125 16:39:43 -112.793594 2.262827 BFGS: 126 16:39:43 -112.988978 2.229043 BFGS: 127 16:39:43 -113.181423 2.180911 BFGS: 128 16:39:43 -113.369583 2.117427 BFGS: 129 16:39:43 -113.552096 2.037715 BFGS: 130 16:39:44 -113.727619 1.941051 BFGS: 131 16:39:44 -113.894881 1.826889 BFGS: 132 16:39:44 -114.052737 1.694878 BFGS: 133 16:39:44 -114.187559 1.559391 BFGS: 134 16:39:44 -114.302747 1.424030 BFGS: 135 16:39:44 -114.401708 1.291330 BFGS: 136 16:39:44 -114.487490 1.163154 BFGS: 137 16:39:44 -114.562715 1.040810 BFGS: 138 16:39:44 -114.629580 1.038145 BFGS: 139 16:39:44 -114.689897 1.087425 BFGS: 140 16:39:44 -114.745135 1.129996 BFGS: 141 16:39:44 -114.796471 1.166121 BFGS: 142 16:39:45 -114.844839 1.196295 BFGS: 143 16:39:45 -114.890972 1.221175 BFGS: 144 16:39:45 -114.935441 1.241487 BFGS: 145 16:39:45 -114.978694 1.257990 BFGS: 146 16:39:45 -115.021078 1.271443 BFGS: 147 16:39:45 -115.062868 1.282578 BFGS: 148 16:39:45 -115.104282 1.292086 BFGS: 149 16:39:45 -115.145502 1.300610 BFGS: 150 16:39:45 -115.186681 1.308740 BFGS: 151 16:39:45 -115.227956 1.317013 BFGS: 152 16:39:45 -115.269453 1.325915 BFGS: 153 16:39:45 -115.311293 1.335881 BFGS: 154 16:39:45 -115.353597 1.347312 BFGS: 155 16:39:45 -115.396470 1.360594 BFGS: 156 16:39:45 -115.439958 1.376152 BFGS: 157 16:39:45 -115.485438 1.392255 BFGS: 158 16:39:45 -115.534455 1.407432 BFGS: 159 16:39:45 -115.588414 1.421189 BFGS: 160 16:39:45 -115.648957 1.433539 BFGS: 161 16:39:45 -115.718236 1.444747 BFGS: 162 16:39:45 -115.799048 1.454990 BFGS: 163 16:39:45 -115.894445 1.463504 BFGS: 164 16:39:45 -116.005752 1.467224 BFGS: 165 16:39:45 -116.128568 1.462803 BFGS: 166 16:39:45 -116.251896 1.455369 BFGS: 167 16:39:46 -116.369512 1.452635 BFGS: 168 16:39:46 -116.481651 1.453354 BFGS: 169 16:39:46 -116.589175 1.452216 BFGS: 170 16:39:46 -116.691303 1.440979 BFGS: 171 16:39:46 -116.785859 1.419958 BFGS: 172 16:39:46 -116.872719 1.394407 BFGS: 173 16:39:46 -116.953218 1.365837 BFGS: 174 16:39:46 -117.028373 1.334863 BFGS: 175 16:39:46 -117.098908 1.301914 BFGS: 176 16:39:46 -117.165353 1.267332 BFGS: 177 16:39:46 -117.228117 1.231413 BFGS: 178 16:39:46 -117.287524 1.194422 BFGS: 179 16:39:46 -117.343833 1.156599 BFGS: 180 16:39:46 -117.397264 1.118163 BFGS: 181 16:39:46 -117.448001 1.079313 BFGS: 182 16:39:46 -117.496203 1.040228 BFGS: 183 16:39:46 -117.542013 1.001063 BFGS: 184 16:39:46 -117.585557 0.961960 BFGS: 185 16:39:46 -117.626949 0.923043 BFGS: 186 16:39:46 -117.666293 0.884420 BFGS: 187 16:39:46 -117.703687 0.846185 BFGS: 188 16:39:46 -117.739221 0.808415 BFGS: 189 16:39:46 -117.772979 0.771177 BFGS: 190 16:39:46 -117.805041 0.734527 BFGS: 191 16:39:47 -117.835482 0.698512 BFGS: 192 16:39:47 -117.864374 0.663171 BFGS: 193 16:39:47 -117.891783 0.628534 BFGS: 194 16:39:47 -117.917775 0.594625 BFGS: 195 16:39:47 -117.942411 0.561459 BFGS: 196 16:39:47 -117.965749 0.529051 BFGS: 197 16:39:47 -117.987846 0.497411 BFGS: 198 16:39:47 -118.008756 0.466548 BFGS: 199 16:39:47 -118.028530 0.436468 BFGS: 200 16:39:47 -118.047218 0.407175 BFGS: 201 16:39:47 -118.064869 0.378673 BFGS: 202 16:39:47 -118.081528 0.350969 BFGS: 203 16:39:47 -118.097240 0.324071 BFGS: 204 16:39:47 -118.112049 0.297992 BFGS: 205 16:39:47 -118.125996 0.272753 BFGS: 206 16:39:47 -118.139123 0.248381 BFGS: 207 16:39:47 -118.151468 0.224915 BFGS: 208 16:39:47 -118.163072 0.215727 BFGS: 209 16:39:47 -118.173970 0.207038 BFGS: 210 16:39:47 -118.184201 0.198521 BFGS: 211 16:39:47 -118.193799 0.190172 BFGS: 212 16:39:47 -118.202801 0.181991 BFGS: 213 16:39:47 -118.211241 0.173977 BFGS: 214 16:39:47 -118.219151 0.166128 BFGS: 215 16:39:47 -118.226565 0.158444 BFGS: 216 16:39:47 -118.233514 0.150922 BFGS: 217 16:39:47 -118.240030 0.143562 BFGS: 218 16:39:47 -118.246143 0.136363 BFGS: 219 16:39:47 -118.251881 0.129322 BFGS: 220 16:39:47 -118.257273 0.122438 BFGS: 221 16:39:47 -118.262345 0.115711 BFGS: 222 16:39:47 -118.267123 0.109137 BFGS: 223 16:39:47 -118.271631 0.116913 BFGS: 224 16:39:47 -118.275892 0.126191 BFGS: 225 16:39:47 -118.279928 0.135136 BFGS: 226 16:39:47 -118.283757 0.143577 BFGS: 227 16:39:47 -118.287399 0.151385 BFGS: 228 16:39:47 -118.290870 0.158462 BFGS: 229 16:39:47 -118.294184 0.164729 BFGS: 230 16:39:47 -118.297355 0.170118 BFGS: 231 16:39:48 -118.300394 0.174572 BFGS: 232 16:39:48 -118.303309 0.178039 BFGS: 233 16:39:48 -118.306109 0.180469 BFGS: 234 16:39:48 -118.308800 0.181813 BFGS: 235 16:39:48 -118.311386 0.182019 BFGS: 236 16:39:48 -118.313868 0.181033 BFGS: 237 16:39:48 -118.316248 0.178790 BFGS: 238 16:39:48 -118.318524 0.175218 BFGS: 239 16:39:48 -118.320693 0.170225 BFGS: 240 16:39:48 -118.322750 0.163696 BFGS: 241 16:39:48 -118.324687 0.155474 BFGS: 242 16:39:48 -118.326493 0.145346 BFGS: 243 16:39:48 -118.328155 0.132988 BFGS: 244 16:39:48 -118.329654 0.117881 BFGS: 245 16:39:48 -118.330965 0.099071 BFGS: 246 16:39:48 -118.332048 0.074354 BFGS: 247 16:39:48 -118.332787 0.038252 BFGS: 248 16:39:48 -118.333069 0.025198 BFGS: 249 16:39:48 -118.333611 0.006539 BFGS: 250 16:39:48 -118.333846 0.004391 BFGS: 251 16:39:48 -118.333902 0.004759 BFGS: 252 16:39:48 -118.333904 0.002771 BFGS: 253 16:39:48 -118.333905 0.001392 BFGS: 254 16:39:48 -118.333905 0.000821 BFGS: 255 16:39:48 -118.333905 0.000457 BFGS: 256 16:39:48 -118.333905 0.000329 BFGS: 257 16:39:48 -118.333905 0.000145 BFGS: 258 16:39:48 -118.333905 0.000045 BFGS: 259 16:39:48 -118.333905 0.000010 BFGS: 260 16:39:48 -118.333905 0.000001 BFGS: 261 16:39:48 -118.333905 0.000000 BFGS: 262 16:39:48 -118.333905 0.000000 BFGS: 263 16:39:48 -118.333905 0.000000 BFGS: 264 16:39:48 -118.333905 0.000000 BFGS: 265 16:39:48 -118.333905 0.000000 BFGS: 266 16:39:48 -118.333905 0.000000 Minimization converged after 266 steps. Maximum force component: 1.000198357470339e-08 eV/Angstrom Maximum stress component: 2.640190388487477e-10 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 = [[2.50000000e-01 2.50000000e-01 1.66666667e-01] [7.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 8.33333333e-01] [7.50000000e-01 7.50000000e-01 8.33333333e-01] [2.50000000e-01 2.50000000e-01 8.33333333e-01] [2.50000000e-01 7.50000000e-01 1.66666667e-01] [7.50000000e-01 2.50000000e-01 1.66666667e-01] [9.03851199e-17 2.50000000e-01 6.66666667e-01] [9.03851199e-17 7.50000000e-01 6.66666667e-01] [9.03851199e-17 2.50000000e-01 3.33333333e-01] [9.03851199e-17 7.50000000e-01 3.33333333e-01] [5.00000000e-01 7.50000000e-01 6.66666667e-01] [5.00000000e-01 2.50000000e-01 6.66666667e-01] [5.00000000e-01 7.50000000e-01 3.33333333e-01] [5.00000000e-01 2.50000000e-01 3.33333333e-01]] cellpar = Cell([[4.911141439226801, -3.709797282333263e-36, 0.0], [-7.225103817679665e-36, 7.336716947936162, 0.0], [0.0, 0.0, 4.253173248147013]]) forces = [[-5.81131122e-30 -1.13040023e-31 -1.00019836e-08] [ 2.90565561e-30 1.80864037e-31 -1.00019836e-08] [-5.24597151e-67 5.32701108e-31 1.00019836e-08] [ 9.68551870e-30 -7.23456147e-31 1.00019836e-08] [-1.93710374e-30 5.42592110e-31 1.00019836e-08] [-3.87420748e-30 -6.78240137e-32 1.00019836e-08] [ 5.81131122e-30 -3.61728073e-31 -1.00019836e-08] [ 8.47482887e-31 2.26080046e-31 -1.00019836e-08] [ 1.21068984e-31 -7.27660420e-10 3.14801663e-09] [ 1.21068984e-31 7.27660420e-10 3.14801663e-09] [-1.21068984e-31 -7.27660420e-10 -3.14801663e-09] [-1.21068984e-31 7.27660420e-10 -3.14801663e-09] [ 7.16590556e-46 -7.27660420e-10 3.14801663e-09] [-7.16590556e-46 7.27660420e-10 3.14801663e-09] [ 7.16590556e-46 -7.27660420e-10 -3.14801663e-09] [-7.16590556e-46 7.27660420e-10 -3.14801663e-09]] stress = [8.33106886e-11 3.74148882e-12 2.64019039e-10 0.00000000e+00 0.00000000e+00 7.38203791e-47] energy per atom = -7.395869086695934 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 0. Prototype label changed during relaxation: test template prototype is A_oC16_65_mn, while relaxed is A_hP2_191_d. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.