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 09:40:00 -112.223696 4.778253 BFGS: 1 09:40:00 -113.351324 3.112720 BFGS: 2 09:40:00 -114.243428 1.427164 BFGS: 3 09:40:01 -114.703870 1.086033 BFGS: 4 09:40:01 -114.915017 1.026519 BFGS: 5 09:40:01 -115.055992 1.078496 BFGS: 6 09:40:01 -115.183582 1.174746 BFGS: 7 09:40:01 -115.307832 1.219861 BFGS: 8 09:40:01 -115.478014 1.298324 BFGS: 9 09:40:01 -115.625624 1.494823 BFGS: 10 09:40:01 -115.775727 1.561809 BFGS: 11 09:40:01 -115.921494 1.546333 BFGS: 12 09:40:01 -116.058863 1.475476 BFGS: 13 09:40:02 -116.185240 1.366467 BFGS: 14 09:40:02 -116.298969 1.229484 BFGS: 15 09:40:02 -116.398874 1.123751 BFGS: 16 09:40:02 -116.484420 1.089822 BFGS: 17 09:40:02 -116.556023 1.054689 BFGS: 18 09:40:02 -116.615459 1.019188 BFGS: 19 09:40:02 -116.665923 0.984579 BFGS: 20 09:40:02 -116.711258 0.952156 BFGS: 21 09:40:02 -116.754559 0.922663 BFGS: 22 09:40:02 -116.797394 0.896096 BFGS: 23 09:40:02 -116.840103 0.871976 BFGS: 24 09:40:02 -116.882443 0.849704 BFGS: 25 09:40:02 -116.924053 0.828752 BFGS: 26 09:40:02 -116.964663 0.808725 BFGS: 27 09:40:02 -117.004152 0.789362 BFGS: 28 09:40:02 -117.042524 0.770500 BFGS: 29 09:40:02 -117.079860 0.752042 BFGS: 30 09:40:02 -117.116273 0.741791 BFGS: 31 09:40:02 -117.151884 0.774417 BFGS: 32 09:40:02 -117.186801 0.801187 BFGS: 33 09:40:02 -117.221116 0.822822 BFGS: 34 09:40:02 -117.254901 0.839919 BFGS: 35 09:40:02 -117.288210 0.852984 BFGS: 36 09:40:02 -117.321081 0.862438 BFGS: 37 09:40:02 -117.353540 0.868645 BFGS: 38 09:40:02 -117.385600 0.871918 BFGS: 39 09:40:02 -117.417265 0.872528 BFGS: 40 09:40:03 -117.448534 0.870718 BFGS: 41 09:40:03 -117.479397 0.866703 BFGS: 42 09:40:03 -117.509842 0.860679 BFGS: 43 09:40:03 -117.539853 0.852824 BFGS: 44 09:40:03 -117.569411 0.843304 BFGS: 45 09:40:03 -117.598497 0.832271 BFGS: 46 09:40:03 -117.627090 0.819868 BFGS: 47 09:40:03 -117.655169 0.806230 BFGS: 48 09:40:03 -117.682713 0.791481 BFGS: 49 09:40:03 -117.709704 0.775741 BFGS: 50 09:40:03 -117.736122 0.759121 BFGS: 51 09:40:03 -117.761951 0.741727 BFGS: 52 09:40:03 -117.787175 0.723660 BFGS: 53 09:40:03 -117.811781 0.705014 BFGS: 54 09:40:03 -117.835757 0.685877 BFGS: 55 09:40:03 -117.859094 0.666333 BFGS: 56 09:40:03 -117.881784 0.646460 BFGS: 57 09:40:03 -117.903823 0.626330 BFGS: 58 09:40:03 -117.925205 0.606012 BFGS: 59 09:40:03 -117.945930 0.585568 BFGS: 60 09:40:03 -117.965998 0.565056 BFGS: 61 09:40:03 -117.985410 0.544531 BFGS: 62 09:40:03 -118.004170 0.524042 BFGS: 63 09:40:03 -118.022281 0.503635 BFGS: 64 09:40:04 -118.039751 0.483354 BFGS: 65 09:40:04 -118.056585 0.463236 BFGS: 66 09:40:04 -118.072792 0.443317 BFGS: 67 09:40:04 -118.088380 0.423629 BFGS: 68 09:40:04 -118.103360 0.404201 BFGS: 69 09:40:04 -118.117741 0.385060 BFGS: 70 09:40:04 -118.131534 0.366228 BFGS: 71 09:40:04 -118.144751 0.347725 BFGS: 72 09:40:04 -118.157402 0.329572 BFGS: 73 09:40:04 -118.169500 0.311785 BFGS: 74 09:40:04 -118.181057 0.294378 BFGS: 75 09:40:04 -118.192085 0.277366 BFGS: 76 09:40:04 -118.202596 0.265379 BFGS: 77 09:40:04 -118.212603 0.258287 BFGS: 78 09:40:04 -118.222117 0.250991 BFGS: 79 09:40:04 -118.231151 0.243503 BFGS: 80 09:40:04 -118.239718 0.235836 BFGS: 81 09:40:04 -118.247829 0.228002 BFGS: 82 09:40:04 -118.255496 0.220011 BFGS: 83 09:40:04 -118.262731 0.211875 BFGS: 84 09:40:04 -118.269546 0.203603 BFGS: 85 09:40:04 -118.275952 0.195207 BFGS: 86 09:40:04 -118.281960 0.186695 BFGS: 87 09:40:04 -118.287580 0.178077 BFGS: 88 09:40:04 -118.292825 0.169362 BFGS: 89 09:40:04 -118.297704 0.160559 BFGS: 90 09:40:04 -118.302228 0.151676 BFGS: 91 09:40:04 -118.306406 0.142721 BFGS: 92 09:40:05 -118.310249 0.133701 BFGS: 93 09:40:05 -118.313767 0.124623 BFGS: 94 09:40:05 -118.316968 0.115494 BFGS: 95 09:40:05 -118.319862 0.106321 BFGS: 96 09:40:05 -118.322457 0.097109 BFGS: 97 09:40:05 -118.324764 0.087864 BFGS: 98 09:40:05 -118.326789 0.078589 BFGS: 99 09:40:05 -118.328542 0.069290 BFGS: 100 09:40:05 -118.330031 0.059969 BFGS: 101 09:40:05 -118.331263 0.050628 BFGS: 102 09:40:05 -118.332248 0.041268 BFGS: 103 09:40:05 -118.332992 0.031885 BFGS: 104 09:40:05 -118.333504 0.022469 BFGS: 105 09:40:05 -118.333792 0.016446 BFGS: 106 09:40:05 -118.333870 0.015208 BFGS: 107 09:40:05 -118.333877 0.013240 BFGS: 108 09:40:05 -118.333900 0.002974 BFGS: 109 09:40:05 -118.333903 0.003149 BFGS: 110 09:40:05 -118.333904 0.003234 BFGS: 111 09:40:05 -118.333904 0.003008 BFGS: 112 09:40:05 -118.333905 0.002101 BFGS: 113 09:40:05 -118.333905 0.001104 BFGS: 114 09:40:05 -118.333905 0.000669 BFGS: 115 09:40:05 -118.333905 0.000411 BFGS: 116 09:40:05 -118.333905 0.000127 BFGS: 117 09:40:05 -118.333905 0.000026 BFGS: 118 09:40:05 -118.333905 0.000006 BFGS: 119 09:40:05 -118.333905 0.000001 BFGS: 120 09:40:05 -118.333905 0.000000 BFGS: 121 09:40:05 -118.333905 0.000000 BFGS: 122 09:40:05 -118.333905 0.000000 BFGS: 123 09:40:05 -118.333905 0.000000 Minimization converged after 123 steps. Maximum force component: 4.714520440707304e-09 eV/Angstrom Maximum stress component: 4.625789617558064e-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([[4.911141439206685, -4.42970607302576e-36, 0.0], [-3.3751897915041996e-36, 7.336716947713984, 0.0], [0.0, 0.0, 4.253173247918564]]) forces = [[-3.87420748e-30 4.97376101e-31 -4.71452044e-09] [ 2.49614557e-67 -5.42592110e-31 -4.71452044e-09] [-1.75550027e-30 -3.61728073e-31 4.71452044e-09] [ 4.84275935e-30 7.23456147e-31 4.71452044e-09] [ 2.54244866e-30 -1.80864037e-31 4.71452044e-09] [ 2.49614557e-67 -5.42592110e-31 4.71452044e-09] [ 2.90565561e-30 5.42592110e-31 -4.71452044e-09] [-4.23741443e-30 2.26080046e-31 -4.71452044e-09] [-1.19087317e-46 2.58862461e-10 1.64934177e-10] [ 1.19087317e-46 -2.58862461e-10 1.64934177e-10] [-1.19087317e-46 2.58862461e-10 -1.64934177e-10] [ 1.19087317e-46 -2.58862461e-10 -1.64934177e-10] [-1.19087317e-46 2.58862461e-10 1.64934177e-10] [-6.05344919e-32 -2.58862461e-10 1.64934177e-10] [ 3.02672459e-32 2.58862461e-10 -1.64934177e-10] [-4.16174632e-32 -2.58862461e-10 -1.64934177e-10]] stress = [ 3.27780874e-11 -6.68240076e-12 -4.62578962e-11 0.00000000e+00 0.00000000e+00 2.19399473e-47] energy per atom = -7.395869086695935 =============================================== ==== 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 09:40:13 -101.176566 12.873752 BFGS: 1 09:40:13 -104.528160 2.177133 BFGS: 2 09:40:13 -105.134490 1.527273 BFGS: 3 09:40:13 -105.512025 1.286580 BFGS: 4 09:40:13 -105.624206 1.286984 BFGS: 5 09:40:13 -105.712746 1.245462 BFGS: 6 09:40:13 -105.794434 1.186699 BFGS: 7 09:40:13 -105.876000 1.120139 BFGS: 8 09:40:13 -105.956725 1.049342 BFGS: 9 09:40:13 -106.035009 0.975952 BFGS: 10 09:40:13 -106.109334 0.908979 BFGS: 11 09:40:13 -106.178400 0.860962 BFGS: 12 09:40:13 -106.241128 0.790537 BFGS: 13 09:40:13 -106.296624 0.701370 BFGS: 14 09:40:13 -106.344169 0.596075 BFGS: 15 09:40:13 -106.383233 0.503370 BFGS: 16 09:40:13 -106.413510 0.418186 BFGS: 17 09:40:13 -106.435019 0.330047 BFGS: 18 09:40:13 -106.448370 0.335906 BFGS: 19 09:40:13 -106.455451 0.368482 BFGS: 20 09:40:13 -106.460742 0.347890 BFGS: 21 09:40:13 -106.475660 0.263326 BFGS: 22 09:40:13 -106.485822 0.236497 BFGS: 23 09:40:13 -106.491929 0.156496 BFGS: 24 09:40:14 -106.493953 0.197779 BFGS: 25 09:40:14 -106.496188 0.237666 BFGS: 26 09:40:14 -106.500261 0.287355 BFGS: 27 09:40:14 -106.506828 0.333822 BFGS: 28 09:40:14 -106.513796 0.363041 BFGS: 29 09:40:14 -106.521336 0.385443 BFGS: 30 09:40:14 -106.529321 0.410563 BFGS: 31 09:40:14 -106.537606 0.443723 BFGS: 32 09:40:14 -106.546003 0.474918 BFGS: 33 09:40:14 -106.554681 0.504056 BFGS: 34 09:40:14 -106.563787 0.530703 BFGS: 35 09:40:14 -106.573445 0.554477 BFGS: 36 09:40:14 -106.583754 0.575149 BFGS: 37 09:40:14 -106.594782 0.592639 BFGS: 38 09:40:14 -106.606572 0.606991 BFGS: 39 09:40:14 -106.619147 0.618339 BFGS: 40 09:40:14 -106.632510 0.626866 BFGS: 41 09:40:14 -106.646654 0.632784 BFGS: 42 09:40:14 -106.661563 0.636314 BFGS: 43 09:40:14 -106.677217 0.637672 BFGS: 44 09:40:14 -106.693593 0.637063 BFGS: 45 09:40:14 -106.710668 0.634680 BFGS: 46 09:40:14 -106.728420 0.630695 BFGS: 47 09:40:14 -106.746828 0.625268 BFGS: 48 09:40:14 -106.765872 0.618540 BFGS: 49 09:40:14 -106.785537 0.613460 BFGS: 50 09:40:14 -106.805807 0.618189 BFGS: 51 09:40:14 -106.826670 0.622640 BFGS: 52 09:40:14 -106.848115 0.626856 BFGS: 53 09:40:14 -106.870136 0.630877 BFGS: 54 09:40:14 -106.892727 0.634742 BFGS: 55 09:40:14 -106.915885 0.638487 BFGS: 56 09:40:14 -106.939609 0.642145 BFGS: 57 09:40:14 -106.963900 0.645752 BFGS: 58 09:40:14 -106.988762 0.649339 BFGS: 59 09:40:14 -107.014201 0.652941 BFGS: 60 09:40:15 -107.040223 0.656587 BFGS: 61 09:40:15 -107.066840 0.660308 BFGS: 62 09:40:15 -107.094062 0.664137 BFGS: 63 09:40:15 -107.121904 0.668106 BFGS: 64 09:40:15 -107.150382 0.672246 BFGS: 65 09:40:15 -107.179515 0.676589 BFGS: 66 09:40:15 -107.209324 0.681168 BFGS: 67 09:40:15 -107.239830 0.686019 BFGS: 68 09:40:15 -107.271061 0.691174 BFGS: 69 09:40:15 -107.303045 0.696670 BFGS: 70 09:40:15 -107.335811 0.702545 BFGS: 71 09:40:15 -107.369393 0.708837 BFGS: 72 09:40:15 -107.403828 0.715584 BFGS: 73 09:40:15 -107.439155 0.722831 BFGS: 74 09:40:15 -107.475416 0.730619 BFGS: 75 09:40:15 -107.512658 0.738993 BFGS: 76 09:40:15 -107.550929 0.748001 BFGS: 77 09:40:15 -107.590283 0.757691 BFGS: 78 09:40:15 -107.630777 0.768114 BFGS: 79 09:40:15 -107.672471 0.779324 BFGS: 80 09:40:15 -107.715432 0.791375 BFGS: 81 09:40:15 -107.759728 0.804323 BFGS: 82 09:40:15 -107.805436 0.818229 BFGS: 83 09:40:15 -107.852633 0.833152 BFGS: 84 09:40:15 -107.901406 0.849156 BFGS: 85 09:40:15 -107.951846 0.866305 BFGS: 86 09:40:15 -108.004048 0.884664 BFGS: 87 09:40:15 -108.058114 0.904299 BFGS: 88 09:40:15 -108.114154 0.925279 BFGS: 89 09:40:15 -108.172283 0.947670 BFGS: 90 09:40:15 -108.232622 0.971541 BFGS: 91 09:40:15 -108.295300 0.996957 BFGS: 92 09:40:15 -108.360452 1.023984 BFGS: 93 09:40:15 -108.428221 1.052682 BFGS: 94 09:40:15 -108.498756 1.083111 BFGS: 95 09:40:16 -108.572213 1.115324 BFGS: 96 09:40:16 -108.648755 1.149368 BFGS: 97 09:40:16 -108.728552 1.185282 BFGS: 98 09:40:16 -108.811779 1.223096 BFGS: 99 09:40:16 -108.898616 1.262829 BFGS: 100 09:40:16 -108.989247 1.304481 BFGS: 101 09:40:16 -109.083861 1.348040 BFGS: 102 09:40:16 -109.182647 1.393469 BFGS: 103 09:40:16 -109.285795 1.440712 BFGS: 104 09:40:16 -109.393492 1.489683 BFGS: 105 09:40:16 -109.505921 1.540264 BFGS: 106 09:40:16 -109.623256 1.592302 BFGS: 107 09:40:16 -109.745660 1.645605 BFGS: 108 09:40:16 -109.873281 1.699933 BFGS: 109 09:40:16 -110.006244 1.754996 BFGS: 110 09:40:16 -110.144651 1.810445 BFGS: 111 09:40:16 -110.288567 1.865875 BFGS: 112 09:40:16 -110.438023 1.920811 BFGS: 113 09:40:16 -110.593000 1.974711 BFGS: 114 09:40:17 -110.753427 2.026959 BFGS: 115 09:40:17 -110.919173 2.076865 BFGS: 116 09:40:17 -111.090038 2.123666 BFGS: 117 09:40:17 -111.265753 2.166533 BFGS: 118 09:40:17 -111.445973 2.204575 BFGS: 119 09:40:17 -111.630282 2.236864 BFGS: 120 09:40:17 -111.818199 2.262455 BFGS: 121 09:40:17 -112.009207 2.280444 BFGS: 122 09:40:17 -112.202813 2.290082 BFGS: 123 09:40:17 -112.399167 2.291907 BFGS: 124 09:40:17 -112.596574 2.283376 BFGS: 125 09:40:17 -112.793594 2.262827 BFGS: 126 09:40:18 -112.988978 2.229043 BFGS: 127 09:40:18 -113.181423 2.180911 BFGS: 128 09:40:18 -113.369583 2.117427 BFGS: 129 09:40:18 -113.552096 2.037715 BFGS: 130 09:40:18 -113.727619 1.941051 BFGS: 131 09:40:18 -113.894881 1.826889 BFGS: 132 09:40:18 -114.052737 1.694878 BFGS: 133 09:40:18 -114.187559 1.559391 BFGS: 134 09:40:18 -114.302747 1.424030 BFGS: 135 09:40:18 -114.401708 1.291330 BFGS: 136 09:40:18 -114.487490 1.163154 BFGS: 137 09:40:19 -114.562715 1.040810 BFGS: 138 09:40:19 -114.629580 1.038145 BFGS: 139 09:40:19 -114.689897 1.087425 BFGS: 140 09:40:19 -114.745135 1.129996 BFGS: 141 09:40:19 -114.796471 1.166121 BFGS: 142 09:40:19 -114.844839 1.196295 BFGS: 143 09:40:19 -114.890972 1.221175 BFGS: 144 09:40:19 -114.935441 1.241487 BFGS: 145 09:40:19 -114.978694 1.257990 BFGS: 146 09:40:19 -115.021078 1.271443 BFGS: 147 09:40:19 -115.062868 1.282578 BFGS: 148 09:40:20 -115.104282 1.292086 BFGS: 149 09:40:20 -115.145502 1.300610 BFGS: 150 09:40:20 -115.186681 1.308740 BFGS: 151 09:40:20 -115.227956 1.317013 BFGS: 152 09:40:20 -115.269453 1.325915 BFGS: 153 09:40:20 -115.311293 1.335881 BFGS: 154 09:40:20 -115.353597 1.347312 BFGS: 155 09:40:20 -115.396470 1.360594 BFGS: 156 09:40:20 -115.439958 1.376152 BFGS: 157 09:40:21 -115.485438 1.392255 BFGS: 158 09:40:21 -115.534455 1.407432 BFGS: 159 09:40:21 -115.588414 1.421189 BFGS: 160 09:40:21 -115.648957 1.433539 BFGS: 161 09:40:21 -115.718236 1.444747 BFGS: 162 09:40:21 -115.799048 1.454990 BFGS: 163 09:40:21 -115.894445 1.463504 BFGS: 164 09:40:22 -116.005752 1.467224 BFGS: 165 09:40:22 -116.128568 1.462803 BFGS: 166 09:40:22 -116.251896 1.455369 BFGS: 167 09:40:22 -116.369512 1.452635 BFGS: 168 09:40:22 -116.481651 1.453354 BFGS: 169 09:40:22 -116.589175 1.452216 BFGS: 170 09:40:22 -116.691303 1.440979 BFGS: 171 09:40:22 -116.785859 1.419958 BFGS: 172 09:40:23 -116.872719 1.394407 BFGS: 173 09:40:23 -116.953218 1.365837 BFGS: 174 09:40:23 -117.028373 1.334863 BFGS: 175 09:40:23 -117.098908 1.301914 BFGS: 176 09:40:23 -117.165353 1.267332 BFGS: 177 09:40:23 -117.228117 1.231413 BFGS: 178 09:40:23 -117.287524 1.194422 BFGS: 179 09:40:23 -117.343833 1.156599 BFGS: 180 09:40:24 -117.397264 1.118163 BFGS: 181 09:40:24 -117.448001 1.079313 BFGS: 182 09:40:24 -117.496203 1.040228 BFGS: 183 09:40:24 -117.542013 1.001063 BFGS: 184 09:40:24 -117.585557 0.961960 BFGS: 185 09:40:24 -117.626949 0.923043 BFGS: 186 09:40:24 -117.666293 0.884420 BFGS: 187 09:40:24 -117.703687 0.846185 BFGS: 188 09:40:24 -117.739221 0.808415 BFGS: 189 09:40:24 -117.772979 0.771177 BFGS: 190 09:40:24 -117.805041 0.734527 BFGS: 191 09:40:25 -117.835482 0.698512 BFGS: 192 09:40:25 -117.864374 0.663171 BFGS: 193 09:40:25 -117.891783 0.628534 BFGS: 194 09:40:25 -117.917775 0.594625 BFGS: 195 09:40:25 -117.942411 0.561459 BFGS: 196 09:40:25 -117.965749 0.529051 BFGS: 197 09:40:25 -117.987846 0.497411 BFGS: 198 09:40:25 -118.008756 0.466548 BFGS: 199 09:40:25 -118.028530 0.436468 BFGS: 200 09:40:25 -118.047218 0.407175 BFGS: 201 09:40:25 -118.064869 0.378673 BFGS: 202 09:40:25 -118.081528 0.350969 BFGS: 203 09:40:25 -118.097240 0.324071 BFGS: 204 09:40:26 -118.112049 0.297992 BFGS: 205 09:40:26 -118.125996 0.272753 BFGS: 206 09:40:26 -118.139123 0.248381 BFGS: 207 09:40:26 -118.151468 0.224915 BFGS: 208 09:40:26 -118.163072 0.215727 BFGS: 209 09:40:26 -118.173970 0.207038 BFGS: 210 09:40:26 -118.184201 0.198521 BFGS: 211 09:40:26 -118.193799 0.190172 BFGS: 212 09:40:26 -118.202801 0.181991 BFGS: 213 09:40:26 -118.211241 0.173977 BFGS: 214 09:40:26 -118.219151 0.166128 BFGS: 215 09:40:26 -118.226565 0.158444 BFGS: 216 09:40:27 -118.233514 0.150922 BFGS: 217 09:40:27 -118.240030 0.143562 BFGS: 218 09:40:27 -118.246143 0.136363 BFGS: 219 09:40:27 -118.251881 0.129322 BFGS: 220 09:40:27 -118.257273 0.122438 BFGS: 221 09:40:27 -118.262345 0.115711 BFGS: 222 09:40:27 -118.267123 0.109137 BFGS: 223 09:40:27 -118.271631 0.116913 BFGS: 224 09:40:27 -118.275892 0.126191 BFGS: 225 09:40:27 -118.279928 0.135136 BFGS: 226 09:40:27 -118.283757 0.143577 BFGS: 227 09:40:27 -118.287399 0.151385 BFGS: 228 09:40:27 -118.290870 0.158462 BFGS: 229 09:40:27 -118.294184 0.164729 BFGS: 230 09:40:28 -118.297355 0.170118 BFGS: 231 09:40:28 -118.300394 0.174572 BFGS: 232 09:40:28 -118.303309 0.178039 BFGS: 233 09:40:28 -118.306109 0.180469 BFGS: 234 09:40:28 -118.308800 0.181813 BFGS: 235 09:40:28 -118.311386 0.182019 BFGS: 236 09:40:28 -118.313868 0.181033 BFGS: 237 09:40:28 -118.316248 0.178790 BFGS: 238 09:40:28 -118.318524 0.175218 BFGS: 239 09:40:28 -118.320693 0.170225 BFGS: 240 09:40:28 -118.322750 0.163696 BFGS: 241 09:40:28 -118.324687 0.155474 BFGS: 242 09:40:29 -118.326493 0.145346 BFGS: 243 09:40:29 -118.328155 0.132988 BFGS: 244 09:40:29 -118.329654 0.117881 BFGS: 245 09:40:29 -118.330965 0.099071 BFGS: 246 09:40:29 -118.332048 0.074354 BFGS: 247 09:40:29 -118.332787 0.038252 BFGS: 248 09:40:29 -118.333069 0.025198 BFGS: 249 09:40:29 -118.333611 0.006539 BFGS: 250 09:40:29 -118.333846 0.004391 BFGS: 251 09:40:29 -118.333902 0.004759 BFGS: 252 09:40:29 -118.333904 0.002771 BFGS: 253 09:40:29 -118.333905 0.001392 BFGS: 254 09:40:29 -118.333905 0.000821 BFGS: 255 09:40:29 -118.333905 0.000457 BFGS: 256 09:40:29 -118.333905 0.000329 BFGS: 257 09:40:29 -118.333905 0.000145 BFGS: 258 09:40:29 -118.333905 0.000045 BFGS: 259 09:40:29 -118.333905 0.000010 BFGS: 260 09:40:30 -118.333905 0.000001 BFGS: 261 09:40:30 -118.333905 0.000000 BFGS: 262 09:40:30 -118.333905 0.000000 BFGS: 263 09:40:30 -118.333905 0.000000 BFGS: 264 09:40:30 -118.333905 0.000000 BFGS: 265 09:40:30 -118.333905 0.000000 BFGS: 266 09:40:30 -118.333905 0.000000 Minimization converged after 266 steps. Maximum force component: 1.0001922401414733e-08 eV/Angstrom Maximum stress component: 2.640192155066959e-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, 5.685936463047616e-36, 0.0], [1.1125726090483113e-35, 7.336716947936161, 0.0], [0.0, 0.0, 4.253173248147013]]) forces = [[-9.68551870e-31 -1.12135325e-66 -1.00019224e-08] [ 2.42137968e-31 -4.97376101e-31 -1.00019224e-08] [-4.60062138e-30 -3.61728073e-31 1.00019224e-08] [-6.85675809e-68 -4.52160092e-32 1.00019224e-08] [ 2.17924171e-30 -2.26080046e-31 1.00019224e-08] [ 9.68551870e-31 1.08518422e-30 1.00019224e-08] [ 5.81131122e-30 6.55632133e-31 -1.00019224e-08] [ 2.05817272e-30 3.61728073e-31 -1.00019224e-08] [-1.81603476e-31 -7.27660819e-10 3.14799831e-09] [-1.81603476e-31 7.27660819e-10 3.14799831e-09] [-1.21068984e-31 -7.27660819e-10 -3.14799831e-09] [ 1.21068984e-31 7.27660819e-10 -3.14799831e-09] [-1.10345745e-45 -7.27660819e-10 3.14799831e-09] [ 1.10345745e-45 7.27660819e-10 3.14799831e-09] [-1.10345745e-45 -7.27660819e-10 -3.14799831e-09] [ 1.10345745e-45 7.27660819e-10 -3.14799831e-09]] stress = [8.33097066e-11 3.74141698e-12 2.64019216e-10 0.00000000e+00 0.00000000e+00 3.18479441e-43] 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.