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: MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_002 ==== 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 15:38:26 -112.223696 4.778253 BFGS: 1 15:38:26 -113.351324 3.112720 BFGS: 2 15:38:26 -114.243428 1.427164 BFGS: 3 15:38:26 -114.703870 1.086033 BFGS: 4 15:38:26 -114.915017 1.026519 BFGS: 5 15:38:26 -115.055992 1.078496 BFGS: 6 15:38:26 -115.183582 1.174746 BFGS: 7 15:38:26 -115.307832 1.219861 BFGS: 8 15:38:26 -115.478015 1.298322 BFGS: 9 15:38:26 -115.625625 1.494821 BFGS: 10 15:38:26 -115.775728 1.561805 BFGS: 11 15:38:26 -115.921496 1.546328 BFGS: 12 15:38:26 -116.058866 1.475470 BFGS: 13 15:38:26 -116.185243 1.366460 BFGS: 14 15:38:26 -116.298971 1.229476 BFGS: 15 15:38:26 -116.398876 1.123751 BFGS: 16 15:38:26 -116.484422 1.089822 BFGS: 17 15:38:26 -116.556025 1.054689 BFGS: 18 15:38:26 -116.615460 1.019188 BFGS: 19 15:38:26 -116.665923 0.984579 BFGS: 20 15:38:26 -116.711258 0.952156 BFGS: 21 15:38:26 -116.754559 0.922663 BFGS: 22 15:38:26 -116.797394 0.896096 BFGS: 23 15:38:26 -116.840103 0.871976 BFGS: 24 15:38:26 -116.882443 0.849704 BFGS: 25 15:38:26 -116.924053 0.828752 BFGS: 26 15:38:26 -116.964662 0.808725 BFGS: 27 15:38:26 -117.004152 0.789362 BFGS: 28 15:38:26 -117.042524 0.770500 BFGS: 29 15:38:26 -117.079860 0.752042 BFGS: 30 15:38:26 -117.116273 0.741791 BFGS: 31 15:38:26 -117.151884 0.774417 BFGS: 32 15:38:26 -117.186801 0.801186 BFGS: 33 15:38:26 -117.221116 0.822820 BFGS: 34 15:38:26 -117.254901 0.839918 BFGS: 35 15:38:26 -117.288210 0.852982 BFGS: 36 15:38:26 -117.321081 0.862436 BFGS: 37 15:38:26 -117.353540 0.868643 BFGS: 38 15:38:26 -117.385600 0.871915 BFGS: 39 15:38:26 -117.417266 0.872525 BFGS: 40 15:38:26 -117.448534 0.870715 BFGS: 41 15:38:26 -117.479397 0.866700 BFGS: 42 15:38:26 -117.509842 0.860675 BFGS: 43 15:38:26 -117.539853 0.852821 BFGS: 44 15:38:26 -117.569412 0.843301 BFGS: 45 15:38:26 -117.598498 0.832268 BFGS: 46 15:38:26 -117.627090 0.819865 BFGS: 47 15:38:27 -117.655169 0.806226 BFGS: 48 15:38:27 -117.682714 0.791478 BFGS: 49 15:38:27 -117.709705 0.775737 BFGS: 50 15:38:27 -117.736123 0.759117 BFGS: 51 15:38:27 -117.761952 0.741723 BFGS: 52 15:38:27 -117.787176 0.723656 BFGS: 53 15:38:27 -117.811781 0.705010 BFGS: 54 15:38:27 -117.835758 0.685873 BFGS: 55 15:38:27 -117.859095 0.666329 BFGS: 56 15:38:27 -117.881785 0.646456 BFGS: 57 15:38:27 -117.903823 0.626327 BFGS: 58 15:38:27 -117.925206 0.606009 BFGS: 59 15:38:27 -117.945931 0.585565 BFGS: 60 15:38:27 -117.965999 0.565053 BFGS: 61 15:38:27 -117.985411 0.544528 BFGS: 62 15:38:27 -118.004170 0.524039 BFGS: 63 15:38:27 -118.022282 0.503632 BFGS: 64 15:38:27 -118.039751 0.483351 BFGS: 65 15:38:27 -118.056585 0.463233 BFGS: 66 15:38:27 -118.072792 0.443314 BFGS: 67 15:38:27 -118.088381 0.423627 BFGS: 68 15:38:27 -118.103360 0.404199 BFGS: 69 15:38:27 -118.117741 0.385057 BFGS: 70 15:38:27 -118.131534 0.366225 BFGS: 71 15:38:27 -118.144751 0.347723 BFGS: 72 15:38:27 -118.157402 0.329570 BFGS: 73 15:38:27 -118.169500 0.311783 BFGS: 74 15:38:27 -118.181057 0.294376 BFGS: 75 15:38:27 -118.192085 0.277364 BFGS: 76 15:38:27 -118.202596 0.265380 BFGS: 77 15:38:27 -118.212603 0.258287 BFGS: 78 15:38:27 -118.222117 0.250991 BFGS: 79 15:38:27 -118.231151 0.243504 BFGS: 80 15:38:27 -118.239718 0.235837 BFGS: 81 15:38:27 -118.247829 0.228002 BFGS: 82 15:38:27 -118.255496 0.220012 BFGS: 83 15:38:27 -118.262731 0.211875 BFGS: 84 15:38:27 -118.269546 0.203604 BFGS: 85 15:38:27 -118.275952 0.195207 BFGS: 86 15:38:27 -118.281960 0.186695 BFGS: 87 15:38:27 -118.287580 0.178077 BFGS: 88 15:38:27 -118.292825 0.169363 BFGS: 89 15:38:27 -118.297704 0.160560 BFGS: 90 15:38:27 -118.302228 0.151676 BFGS: 91 15:38:27 -118.306406 0.142721 BFGS: 92 15:38:27 -118.310249 0.133701 BFGS: 93 15:38:27 -118.313767 0.124623 BFGS: 94 15:38:27 -118.316968 0.115495 BFGS: 95 15:38:27 -118.319862 0.106321 BFGS: 96 15:38:27 -118.322457 0.097109 BFGS: 97 15:38:27 -118.324764 0.087864 BFGS: 98 15:38:27 -118.326789 0.078589 BFGS: 99 15:38:27 -118.328542 0.069290 BFGS: 100 15:38:27 -118.330031 0.059969 BFGS: 101 15:38:28 -118.331263 0.050628 BFGS: 102 15:38:28 -118.332248 0.041268 BFGS: 103 15:38:28 -118.332992 0.031885 BFGS: 104 15:38:28 -118.333504 0.022469 BFGS: 105 15:38:28 -118.333792 0.016446 BFGS: 106 15:38:28 -118.333870 0.015208 BFGS: 107 15:38:28 -118.333877 0.013240 BFGS: 108 15:38:28 -118.333900 0.002974 BFGS: 109 15:38:28 -118.333903 0.003149 BFGS: 110 15:38:28 -118.333904 0.003234 BFGS: 111 15:38:28 -118.333904 0.003008 BFGS: 112 15:38:28 -118.333905 0.002101 BFGS: 113 15:38:28 -118.333905 0.001104 BFGS: 114 15:38:28 -118.333905 0.000669 BFGS: 115 15:38:28 -118.333905 0.000411 BFGS: 116 15:38:28 -118.333905 0.000127 BFGS: 117 15:38:28 -118.333905 0.000026 BFGS: 118 15:38:28 -118.333905 0.000006 BFGS: 119 15:38:28 -118.333905 0.000001 BFGS: 120 15:38:28 -118.333905 0.000000 BFGS: 121 15:38:28 -118.333905 0.000000 BFGS: 122 15:38:28 -118.333905 0.000000 BFGS: 123 15:38:28 -118.333905 0.000000 Minimization converged after 123 steps. Maximum force component: 4.714542145567436e-09 eV/Angstrom Maximum stress component: 4.625908080665734e-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([[4.911141439206772, -1.0595116063339389e-36, 0.0], [-1.908730989321624e-36, 7.336716947714023, 0.0], [0.0, 0.0, 4.25317324791864]]) forces = [[ 4.84275935e-30 -2.71296055e-31 -4.71454215e-09] [-2.60298315e-30 -5.42592110e-31 -4.71454215e-09] [-2.42137968e-31 9.04320183e-32 4.71454215e-09] [-6.77986309e-30 1.08518422e-30 4.71454215e-09] [-9.08017378e-30 -1.08518422e-30 4.71454215e-09] [ 4.84275935e-30 4.52160092e-31 4.71454215e-09] [-2.90565561e-30 -1.44691229e-30 -4.71454215e-09] [ 2.47434736e-30 -1.08518422e-30 -4.71454215e-09] [-6.73449418e-47 2.58858256e-10 1.64853409e-10] [ 6.73449418e-47 -2.58858256e-10 1.64853409e-10] [ 4.84275935e-31 2.58858256e-10 -1.64853409e-10] [-2.42137968e-31 -2.58858256e-10 -1.64853409e-10] [-6.73449418e-47 2.58858256e-10 1.64853409e-10] [ 6.73449418e-47 -2.58858256e-10 1.64853409e-10] [-6.73449418e-47 2.58858256e-10 -1.64853409e-10] [ 6.73449418e-47 -2.58858256e-10 -1.64853409e-10]] stress = [ 3.27803669e-11 -6.68243768e-12 -4.62590808e-11 0.00000000e+00 0.00000000e+00 -4.27608438e-35] energy per atom = -7.395869086695936 =============================================== ==== 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 15:38:33 -101.176566 12.873752 BFGS: 1 15:38:33 -104.528160 2.177133 BFGS: 2 15:38:33 -105.134490 1.527273 BFGS: 3 15:38:33 -105.512026 1.286580 BFGS: 4 15:38:33 -105.624206 1.286984 BFGS: 5 15:38:33 -105.712746 1.245462 BFGS: 6 15:38:33 -105.794434 1.186699 BFGS: 7 15:38:33 -105.876000 1.120139 BFGS: 8 15:38:33 -105.956725 1.049342 BFGS: 9 15:38:33 -106.035009 0.975952 BFGS: 10 15:38:33 -106.109334 0.908979 BFGS: 11 15:38:33 -106.178400 0.860962 BFGS: 12 15:38:33 -106.241128 0.790537 BFGS: 13 15:38:33 -106.296624 0.701370 BFGS: 14 15:38:33 -106.344169 0.596075 BFGS: 15 15:38:33 -106.383233 0.503370 BFGS: 16 15:38:33 -106.413510 0.418186 BFGS: 17 15:38:33 -106.435019 0.330047 BFGS: 18 15:38:33 -106.448370 0.335906 BFGS: 19 15:38:33 -106.455451 0.368482 BFGS: 20 15:38:33 -106.460742 0.347890 BFGS: 21 15:38:33 -106.475660 0.263326 BFGS: 22 15:38:33 -106.485822 0.236497 BFGS: 23 15:38:33 -106.491929 0.156496 BFGS: 24 15:38:33 -106.493953 0.197779 BFGS: 25 15:38:33 -106.496188 0.237666 BFGS: 26 15:38:33 -106.500261 0.287355 BFGS: 27 15:38:33 -106.506828 0.333822 BFGS: 28 15:38:33 -106.513796 0.363041 BFGS: 29 15:38:33 -106.521336 0.385443 BFGS: 30 15:38:33 -106.529321 0.410563 BFGS: 31 15:38:33 -106.537606 0.443723 BFGS: 32 15:38:33 -106.546003 0.474918 BFGS: 33 15:38:33 -106.554681 0.504056 BFGS: 34 15:38:33 -106.563787 0.530703 BFGS: 35 15:38:33 -106.573445 0.554477 BFGS: 36 15:38:33 -106.583754 0.575149 BFGS: 37 15:38:33 -106.594782 0.592639 BFGS: 38 15:38:33 -106.606572 0.606992 BFGS: 39 15:38:33 -106.619147 0.618339 BFGS: 40 15:38:33 -106.632510 0.626866 BFGS: 41 15:38:33 -106.646654 0.632784 BFGS: 42 15:38:34 -106.661563 0.636314 BFGS: 43 15:38:34 -106.677216 0.637672 BFGS: 44 15:38:34 -106.693592 0.637064 BFGS: 45 15:38:34 -106.710668 0.634680 BFGS: 46 15:38:34 -106.728420 0.630695 BFGS: 47 15:38:34 -106.746828 0.625268 BFGS: 48 15:38:34 -106.765872 0.618540 BFGS: 49 15:38:34 -106.785537 0.613460 BFGS: 50 15:38:34 -106.805807 0.618189 BFGS: 51 15:38:34 -106.826670 0.622640 BFGS: 52 15:38:34 -106.848115 0.626856 BFGS: 53 15:38:34 -106.870136 0.630877 BFGS: 54 15:38:34 -106.892727 0.634742 BFGS: 55 15:38:34 -106.915885 0.638487 BFGS: 56 15:38:34 -106.939609 0.642145 BFGS: 57 15:38:34 -106.963900 0.645752 BFGS: 58 15:38:34 -106.988762 0.649340 BFGS: 59 15:38:34 -107.014201 0.652941 BFGS: 60 15:38:34 -107.040223 0.656587 BFGS: 61 15:38:34 -107.066840 0.660308 BFGS: 62 15:38:34 -107.094062 0.664138 BFGS: 63 15:38:34 -107.121904 0.668107 BFGS: 64 15:38:34 -107.150382 0.672246 BFGS: 65 15:38:34 -107.179515 0.676589 BFGS: 66 15:38:34 -107.209324 0.681169 BFGS: 67 15:38:34 -107.239830 0.686019 BFGS: 68 15:38:34 -107.271061 0.691174 BFGS: 69 15:38:34 -107.303044 0.696670 BFGS: 70 15:38:34 -107.335810 0.702545 BFGS: 71 15:38:34 -107.369393 0.708837 BFGS: 72 15:38:34 -107.403828 0.715585 BFGS: 73 15:38:34 -107.439155 0.722831 BFGS: 74 15:38:34 -107.475416 0.730619 BFGS: 75 15:38:34 -107.512658 0.738993 BFGS: 76 15:38:34 -107.550929 0.748001 BFGS: 77 15:38:34 -107.590283 0.757692 BFGS: 78 15:38:34 -107.630777 0.768115 BFGS: 79 15:38:34 -107.672471 0.779325 BFGS: 80 15:38:34 -107.715432 0.791375 BFGS: 81 15:38:34 -107.759728 0.804324 BFGS: 82 15:38:34 -107.805436 0.818229 BFGS: 83 15:38:34 -107.852633 0.833152 BFGS: 84 15:38:34 -107.901406 0.849157 BFGS: 85 15:38:34 -107.951846 0.866305 BFGS: 86 15:38:34 -108.004048 0.884664 BFGS: 87 15:38:34 -108.058114 0.904299 BFGS: 88 15:38:34 -108.114154 0.925279 BFGS: 89 15:38:34 -108.172283 0.947671 BFGS: 90 15:38:34 -108.232622 0.971541 BFGS: 91 15:38:34 -108.295300 0.996957 BFGS: 92 15:38:34 -108.360452 1.023984 BFGS: 93 15:38:34 -108.428221 1.052682 BFGS: 94 15:38:34 -108.498756 1.083111 BFGS: 95 15:38:34 -108.572213 1.115324 BFGS: 96 15:38:34 -108.648755 1.149368 BFGS: 97 15:38:35 -108.728552 1.185282 BFGS: 98 15:38:35 -108.811779 1.223096 BFGS: 99 15:38:35 -108.898616 1.262829 BFGS: 100 15:38:35 -108.989247 1.304481 BFGS: 101 15:38:35 -109.083861 1.348040 BFGS: 102 15:38:35 -109.182647 1.393469 BFGS: 103 15:38:35 -109.285795 1.440712 BFGS: 104 15:38:35 -109.393492 1.489683 BFGS: 105 15:38:35 -109.505921 1.540264 BFGS: 106 15:38:35 -109.623256 1.592302 BFGS: 107 15:38:35 -109.745660 1.645605 BFGS: 108 15:38:35 -109.873281 1.699933 BFGS: 109 15:38:35 -110.006244 1.754996 BFGS: 110 15:38:35 -110.144651 1.810445 BFGS: 111 15:38:35 -110.288567 1.865875 BFGS: 112 15:38:35 -110.438023 1.920811 BFGS: 113 15:38:35 -110.593000 1.974711 BFGS: 114 15:38:35 -110.753427 2.026959 BFGS: 115 15:38:35 -110.919173 2.076864 BFGS: 116 15:38:35 -111.090038 2.123666 BFGS: 117 15:38:35 -111.265753 2.166532 BFGS: 118 15:38:35 -111.445973 2.204575 BFGS: 119 15:38:35 -111.630282 2.236864 BFGS: 120 15:38:35 -111.818199 2.262455 BFGS: 121 15:38:35 -112.009207 2.280444 BFGS: 122 15:38:35 -112.202813 2.290082 BFGS: 123 15:38:35 -112.399167 2.291907 BFGS: 124 15:38:35 -112.596574 2.283376 BFGS: 125 15:38:35 -112.793594 2.262827 BFGS: 126 15:38:35 -112.988978 2.229043 BFGS: 127 15:38:35 -113.181423 2.180911 BFGS: 128 15:38:35 -113.369583 2.117427 BFGS: 129 15:38:35 -113.552096 2.037715 BFGS: 130 15:38:35 -113.727619 1.941051 BFGS: 131 15:38:35 -113.894881 1.826889 BFGS: 132 15:38:35 -114.052737 1.694878 BFGS: 133 15:38:35 -114.187559 1.559391 BFGS: 134 15:38:35 -114.302747 1.424030 BFGS: 135 15:38:35 -114.401708 1.291330 BFGS: 136 15:38:35 -114.487490 1.163154 BFGS: 137 15:38:35 -114.562714 1.040810 BFGS: 138 15:38:35 -114.629580 1.038146 BFGS: 139 15:38:35 -114.689897 1.087426 BFGS: 140 15:38:35 -114.745135 1.129998 BFGS: 141 15:38:35 -114.796471 1.166122 BFGS: 142 15:38:35 -114.844839 1.196296 BFGS: 143 15:38:35 -114.890971 1.221176 BFGS: 144 15:38:35 -114.935441 1.241488 BFGS: 145 15:38:35 -114.978693 1.257991 BFGS: 146 15:38:35 -115.021078 1.271444 BFGS: 147 15:38:35 -115.062867 1.282579 BFGS: 148 15:38:35 -115.104282 1.292087 BFGS: 149 15:38:35 -115.145502 1.300612 BFGS: 150 15:38:36 -115.186681 1.308741 BFGS: 151 15:38:36 -115.227956 1.317014 BFGS: 152 15:38:36 -115.269452 1.325916 BFGS: 153 15:38:36 -115.311293 1.335882 BFGS: 154 15:38:36 -115.353596 1.347314 BFGS: 155 15:38:36 -115.396470 1.360595 BFGS: 156 15:38:36 -115.439957 1.376153 BFGS: 157 15:38:36 -115.485437 1.392257 BFGS: 158 15:38:36 -115.534455 1.407433 BFGS: 159 15:38:36 -115.588413 1.421190 BFGS: 160 15:38:36 -115.648957 1.433540 BFGS: 161 15:38:36 -115.718236 1.444747 BFGS: 162 15:38:36 -115.799048 1.454990 BFGS: 163 15:38:36 -115.894445 1.463504 BFGS: 164 15:38:36 -116.005753 1.467224 BFGS: 165 15:38:36 -116.128569 1.462803 BFGS: 166 15:38:36 -116.251897 1.455369 BFGS: 167 15:38:36 -116.369514 1.452635 BFGS: 168 15:38:36 -116.481653 1.453354 BFGS: 169 15:38:36 -116.589176 1.452215 BFGS: 170 15:38:36 -116.691304 1.440978 BFGS: 171 15:38:36 -116.785860 1.419957 BFGS: 172 15:38:36 -116.872721 1.394406 BFGS: 173 15:38:36 -116.953219 1.365836 BFGS: 174 15:38:36 -117.028374 1.334862 BFGS: 175 15:38:36 -117.098908 1.301913 BFGS: 176 15:38:36 -117.165354 1.267331 BFGS: 177 15:38:36 -117.228118 1.231412 BFGS: 178 15:38:36 -117.287524 1.194421 BFGS: 179 15:38:36 -117.343834 1.156598 BFGS: 180 15:38:36 -117.397264 1.118162 BFGS: 181 15:38:36 -117.448001 1.079313 BFGS: 182 15:38:36 -117.496204 1.040227 BFGS: 183 15:38:36 -117.542014 1.001062 BFGS: 184 15:38:36 -117.585557 0.961959 BFGS: 185 15:38:36 -117.626949 0.923043 BFGS: 186 15:38:36 -117.666293 0.884420 BFGS: 187 15:38:36 -117.703687 0.846184 BFGS: 188 15:38:36 -117.739221 0.808415 BFGS: 189 15:38:36 -117.772979 0.771177 BFGS: 190 15:38:36 -117.805041 0.734527 BFGS: 191 15:38:36 -117.835482 0.698512 BFGS: 192 15:38:36 -117.864374 0.663171 BFGS: 193 15:38:36 -117.891783 0.628534 BFGS: 194 15:38:36 -117.917775 0.594625 BFGS: 195 15:38:36 -117.942411 0.561459 BFGS: 196 15:38:36 -117.965749 0.529051 BFGS: 197 15:38:36 -117.987846 0.497412 BFGS: 198 15:38:36 -118.008755 0.466549 BFGS: 199 15:38:36 -118.028530 0.436469 BFGS: 200 15:38:36 -118.047218 0.407176 BFGS: 201 15:38:36 -118.064869 0.378674 BFGS: 202 15:38:36 -118.081528 0.350969 BFGS: 203 15:38:37 -118.097240 0.324071 BFGS: 204 15:38:37 -118.112049 0.297993 BFGS: 205 15:38:37 -118.125996 0.272754 BFGS: 206 15:38:37 -118.139123 0.248382 BFGS: 207 15:38:37 -118.151468 0.224916 BFGS: 208 15:38:37 -118.163072 0.215727 BFGS: 209 15:38:37 -118.173970 0.207039 BFGS: 210 15:38:37 -118.184201 0.198521 BFGS: 211 15:38:37 -118.193799 0.190172 BFGS: 212 15:38:37 -118.202801 0.181991 BFGS: 213 15:38:37 -118.211241 0.173977 BFGS: 214 15:38:37 -118.219151 0.166128 BFGS: 215 15:38:37 -118.226565 0.158444 BFGS: 216 15:38:37 -118.233515 0.150922 BFGS: 217 15:38:37 -118.240031 0.143562 BFGS: 218 15:38:37 -118.246143 0.136363 BFGS: 219 15:38:37 -118.251881 0.129322 BFGS: 220 15:38:37 -118.257273 0.122438 BFGS: 221 15:38:37 -118.262345 0.115711 BFGS: 222 15:38:37 -118.267123 0.109137 BFGS: 223 15:38:37 -118.271631 0.116911 BFGS: 224 15:38:37 -118.275892 0.126189 BFGS: 225 15:38:37 -118.279928 0.135134 BFGS: 226 15:38:37 -118.283757 0.143575 BFGS: 227 15:38:37 -118.287399 0.151384 BFGS: 228 15:38:37 -118.290870 0.158461 BFGS: 229 15:38:37 -118.294184 0.164727 BFGS: 230 15:38:37 -118.297355 0.170116 BFGS: 231 15:38:37 -118.300394 0.174570 BFGS: 232 15:38:37 -118.303309 0.178037 BFGS: 233 15:38:37 -118.306110 0.180468 BFGS: 234 15:38:37 -118.308800 0.181811 BFGS: 235 15:38:37 -118.311386 0.182018 BFGS: 236 15:38:37 -118.313868 0.181031 BFGS: 237 15:38:37 -118.316248 0.178789 BFGS: 238 15:38:37 -118.318525 0.175217 BFGS: 239 15:38:37 -118.320694 0.170224 BFGS: 240 15:38:37 -118.322750 0.163695 BFGS: 241 15:38:37 -118.324687 0.155474 BFGS: 242 15:38:37 -118.326493 0.145345 BFGS: 243 15:38:37 -118.328155 0.132987 BFGS: 244 15:38:37 -118.329654 0.117881 BFGS: 245 15:38:37 -118.330965 0.099070 BFGS: 246 15:38:37 -118.332048 0.074354 BFGS: 247 15:38:37 -118.332787 0.038252 BFGS: 248 15:38:37 -118.333069 0.025198 BFGS: 249 15:38:37 -118.333611 0.006539 BFGS: 250 15:38:37 -118.333846 0.004391 BFGS: 251 15:38:37 -118.333902 0.004759 BFGS: 252 15:38:37 -118.333904 0.002771 BFGS: 253 15:38:37 -118.333905 0.001392 BFGS: 254 15:38:37 -118.333905 0.000821 BFGS: 255 15:38:37 -118.333905 0.000457 BFGS: 256 15:38:37 -118.333905 0.000329 BFGS: 257 15:38:38 -118.333905 0.000145 BFGS: 258 15:38:38 -118.333905 0.000045 BFGS: 259 15:38:38 -118.333905 0.000010 BFGS: 260 15:38:38 -118.333905 0.000001 BFGS: 261 15:38:38 -118.333905 0.000000 BFGS: 262 15:38:38 -118.333905 0.000000 BFGS: 263 15:38:38 -118.333905 0.000000 BFGS: 264 15:38:38 -118.333905 0.000000 BFGS: 265 15:38:38 -118.333905 0.000000 BFGS: 266 15:38:38 -118.333905 0.000000 Minimization converged after 266 steps. Maximum force component: 1.0001801942216561e-08 eV/Angstrom Maximum stress component: 2.640098561077719e-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([[4.9111414392268875, 3.0026150417799647e-36, 0.0], [3.112536395106244e-36, 7.336716947936209, 0.0], [0.0, 0.0, 4.253173248147082]]) forces = [[ 9.68551870e-30 -2.26080046e-31 -1.00018019e-08] [-7.74841496e-30 1.80864037e-31 -1.00018019e-08] [-9.68551870e-31 2.71296055e-31 1.00018019e-08] [ 1.93710374e-30 5.42592110e-31 1.00018019e-08] [-7.74841496e-30 -1.80864037e-31 1.00018019e-08] [ 9.68551870e-30 -6.78240137e-31 1.00018019e-08] [-3.87420748e-30 3.61728073e-31 -1.00018019e-08] [-1.21068984e-30 8.13888165e-31 -1.00018019e-08] [ 4.84275935e-31 -7.27650245e-10 3.14766868e-09] [-4.84275935e-31 7.27650245e-10 3.14766868e-09] [-9.68551870e-31 -7.27650245e-10 -3.14766868e-09] [ 9.68551870e-31 7.27650245e-10 -3.14766868e-09] [ 4.84275935e-31 -7.27650245e-10 3.14766868e-09] [-4.84275935e-31 7.27650245e-10 3.14766868e-09] [-4.84275935e-31 -7.27650245e-10 -3.14766868e-09] [ 4.84275935e-31 7.27650245e-10 -3.14766868e-09]] stress = [8.33097200e-11 3.74159941e-12 2.64009856e-10 0.00000000e+00 0.00000000e+00 4.27608438e-35] 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.