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_KimLee_2008_TiC__MO_134206624109_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 21:22:07 -112.223696 4.778254 BFGS: 1 21:22:08 -113.351324 3.112719 BFGS: 2 21:22:08 -114.243428 1.427165 BFGS: 3 21:22:08 -114.703870 1.086032 BFGS: 4 21:22:08 -114.915017 1.026519 BFGS: 5 21:22:08 -115.055992 1.078496 BFGS: 6 21:22:08 -115.183582 1.174746 BFGS: 7 21:22:08 -115.307832 1.219861 BFGS: 8 21:22:08 -115.478017 1.298312 BFGS: 9 21:22:08 -115.625631 1.494805 BFGS: 10 21:22:08 -115.775737 1.561782 BFGS: 11 21:22:08 -115.921508 1.546296 BFGS: 12 21:22:08 -116.058880 1.475431 BFGS: 13 21:22:08 -116.185257 1.366420 BFGS: 14 21:22:09 -116.298986 1.229424 BFGS: 15 21:22:09 -116.398890 1.123749 BFGS: 16 21:22:09 -116.484434 1.089819 BFGS: 17 21:22:09 -116.556034 1.054686 BFGS: 18 21:22:09 -116.615467 1.019185 BFGS: 19 21:22:09 -116.665928 0.984576 BFGS: 20 21:22:09 -116.711261 0.952154 BFGS: 21 21:22:09 -116.754561 0.922662 BFGS: 22 21:22:09 -116.797395 0.896094 BFGS: 23 21:22:09 -116.840102 0.871975 BFGS: 24 21:22:09 -116.882442 0.849704 BFGS: 25 21:22:09 -116.924051 0.828751 BFGS: 26 21:22:09 -116.964661 0.808725 BFGS: 27 21:22:09 -117.004150 0.789362 BFGS: 28 21:22:10 -117.042523 0.770499 BFGS: 29 21:22:10 -117.079859 0.752042 BFGS: 30 21:22:10 -117.116272 0.741789 BFGS: 31 21:22:10 -117.151884 0.774411 BFGS: 32 21:22:10 -117.186801 0.801178 BFGS: 33 21:22:10 -117.221117 0.822809 BFGS: 34 21:22:10 -117.254902 0.839905 BFGS: 35 21:22:10 -117.288211 0.852967 BFGS: 36 21:22:10 -117.321083 0.862420 BFGS: 37 21:22:10 -117.353542 0.868626 BFGS: 38 21:22:10 -117.385603 0.871897 BFGS: 39 21:22:10 -117.417268 0.872507 BFGS: 40 21:22:10 -117.448537 0.870695 BFGS: 41 21:22:11 -117.479401 0.866680 BFGS: 42 21:22:11 -117.509846 0.860655 BFGS: 43 21:22:11 -117.539857 0.852801 BFGS: 44 21:22:11 -117.569415 0.843280 BFGS: 45 21:22:11 -117.598501 0.832248 BFGS: 46 21:22:11 -117.627094 0.819844 BFGS: 47 21:22:11 -117.655173 0.806205 BFGS: 48 21:22:11 -117.682718 0.791455 BFGS: 49 21:22:11 -117.709709 0.775713 BFGS: 50 21:22:11 -117.736127 0.759093 BFGS: 51 21:22:11 -117.761955 0.741699 BFGS: 52 21:22:11 -117.787179 0.723633 BFGS: 53 21:22:11 -117.811785 0.704987 BFGS: 54 21:22:11 -117.835761 0.685851 BFGS: 55 21:22:12 -117.859098 0.666309 BFGS: 56 21:22:12 -117.881788 0.646437 BFGS: 57 21:22:12 -117.903826 0.626308 BFGS: 58 21:22:12 -117.925208 0.605990 BFGS: 59 21:22:12 -117.945933 0.585545 BFGS: 60 21:22:12 -117.966001 0.565032 BFGS: 61 21:22:12 -117.985413 0.544507 BFGS: 62 21:22:12 -118.004172 0.524018 BFGS: 63 21:22:12 -118.022283 0.503613 BFGS: 64 21:22:12 -118.039753 0.483333 BFGS: 65 21:22:12 -118.056587 0.463217 BFGS: 66 21:22:12 -118.072793 0.443300 BFGS: 67 21:22:12 -118.088382 0.423613 BFGS: 68 21:22:13 -118.103361 0.404186 BFGS: 69 21:22:13 -118.117742 0.385044 BFGS: 70 21:22:13 -118.131535 0.366212 BFGS: 71 21:22:13 -118.144752 0.347709 BFGS: 72 21:22:13 -118.157403 0.329556 BFGS: 73 21:22:13 -118.169501 0.311769 BFGS: 74 21:22:13 -118.181058 0.294363 BFGS: 75 21:22:13 -118.192085 0.277352 BFGS: 76 21:22:13 -118.202596 0.265383 BFGS: 77 21:22:13 -118.212603 0.258291 BFGS: 78 21:22:13 -118.222117 0.250995 BFGS: 79 21:22:13 -118.231151 0.243507 BFGS: 80 21:22:13 -118.239718 0.235840 BFGS: 81 21:22:14 -118.247829 0.228006 BFGS: 82 21:22:14 -118.255496 0.220016 BFGS: 83 21:22:14 -118.262731 0.211880 BFGS: 84 21:22:14 -118.269546 0.203609 BFGS: 85 21:22:14 -118.275952 0.195212 BFGS: 86 21:22:14 -118.281960 0.186701 BFGS: 87 21:22:14 -118.287580 0.178083 BFGS: 88 21:22:14 -118.292825 0.169368 BFGS: 89 21:22:14 -118.297704 0.160565 BFGS: 90 21:22:14 -118.302228 0.151681 BFGS: 91 21:22:14 -118.306406 0.142725 BFGS: 92 21:22:14 -118.310249 0.133705 BFGS: 93 21:22:14 -118.313767 0.124626 BFGS: 94 21:22:14 -118.316968 0.115497 BFGS: 95 21:22:15 -118.319862 0.106322 BFGS: 96 21:22:15 -118.322457 0.097109 BFGS: 97 21:22:15 -118.324764 0.087863 BFGS: 98 21:22:15 -118.326789 0.078588 BFGS: 99 21:22:15 -118.328542 0.069288 BFGS: 100 21:22:15 -118.330031 0.059967 BFGS: 101 21:22:15 -118.331263 0.050627 BFGS: 102 21:22:15 -118.332248 0.041267 BFGS: 103 21:22:15 -118.332992 0.031884 BFGS: 104 21:22:15 -118.333504 0.022469 BFGS: 105 21:22:15 -118.333792 0.016444 BFGS: 106 21:22:15 -118.333870 0.015206 BFGS: 107 21:22:15 -118.333877 0.013239 BFGS: 108 21:22:15 -118.333900 0.002975 BFGS: 109 21:22:16 -118.333903 0.003149 BFGS: 110 21:22:16 -118.333904 0.003235 BFGS: 111 21:22:16 -118.333904 0.003009 BFGS: 112 21:22:16 -118.333905 0.002101 BFGS: 113 21:22:16 -118.333905 0.001104 BFGS: 114 21:22:16 -118.333905 0.000669 BFGS: 115 21:22:16 -118.333905 0.000411 BFGS: 116 21:22:16 -118.333905 0.000127 BFGS: 117 21:22:16 -118.333905 0.000026 BFGS: 118 21:22:16 -118.333905 0.000006 BFGS: 119 21:22:16 -118.333905 0.000001 BFGS: 120 21:22:16 -118.333905 0.000000 BFGS: 121 21:22:16 -118.333905 0.000000 BFGS: 122 21:22:17 -118.333905 0.000000 BFGS: 123 21:22:17 -118.333905 0.000000 Minimization converged after 123 steps. Maximum force component: 4.717090273942404e-09 eV/Angstrom Maximum stress component: 4.627291511142301e-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([[4.911141555908207, 3.392551079520803e-36, 0.0], [1.4240984802492727e-35, 7.336716849264994, 0.0], [0.0, 0.0, 4.253173348985056]]) forces = [[-6.05344933e-32 -9.04320171e-32 -4.71709027e-09] [ 1.81603480e-31 1.25449262e-67 -4.71709027e-09] [ 3.63206960e-31 -4.52160086e-32 4.71709027e-09] [-9.08017400e-32 -9.04320171e-32 4.71709027e-09] [ 6.05344933e-32 -9.04320171e-32 4.71709027e-09] [ 4.12391236e-31 -9.04320171e-32 4.71709027e-09] [-6.05344933e-32 -9.04320171e-32 -4.71709027e-09] [-2.11870727e-31 -4.52160086e-32 -4.71709027e-09] [ 5.02716218e-46 2.58990976e-10 1.63890679e-10] [ 2.42137973e-31 -2.58990976e-10 1.63890679e-10] [ 3.63206960e-31 2.58990976e-10 -1.63890679e-10] [ 1.21068987e-31 -2.58990976e-10 -1.63890679e-10] [ 5.02716218e-46 2.58990976e-10 1.63890679e-10] [ 2.42137973e-31 -2.58990976e-10 1.63890679e-10] [ 3.63206960e-31 2.58990976e-10 -1.63890679e-10] [-6.05344933e-32 -2.58990976e-10 -1.63890679e-10]] stress = [ 3.28060547e-11 -6.68465397e-12 -4.62729151e-11 0.00000000e+00 0.00000000e+00 1.06902108e-35] energy per atom = -7.395869083830114 =============================================== ==== 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 21:22:54 -101.176566 12.873753 BFGS: 1 21:22:54 -104.528160 2.177135 BFGS: 2 21:22:54 -105.134490 1.527274 BFGS: 3 21:22:54 -105.512025 1.286581 BFGS: 4 21:22:54 -105.624206 1.286984 BFGS: 5 21:22:54 -105.712746 1.245462 BFGS: 6 21:22:54 -105.794434 1.186699 BFGS: 7 21:22:54 -105.876000 1.120138 BFGS: 8 21:22:54 -105.956725 1.049342 BFGS: 9 21:22:55 -106.035009 0.975952 BFGS: 10 21:22:55 -106.109334 0.908981 BFGS: 11 21:22:55 -106.178400 0.860962 BFGS: 12 21:22:55 -106.241128 0.790537 BFGS: 13 21:22:55 -106.296624 0.701371 BFGS: 14 21:22:55 -106.344169 0.596077 BFGS: 15 21:22:55 -106.383233 0.503369 BFGS: 16 21:22:55 -106.413510 0.418186 BFGS: 17 21:22:55 -106.435019 0.330046 BFGS: 18 21:22:55 -106.448370 0.335906 BFGS: 19 21:22:55 -106.455451 0.368483 BFGS: 20 21:22:55 -106.460742 0.347890 BFGS: 21 21:22:55 -106.475660 0.263325 BFGS: 22 21:22:56 -106.485822 0.236495 BFGS: 23 21:22:56 -106.491929 0.156496 BFGS: 24 21:22:56 -106.493953 0.197778 BFGS: 25 21:22:56 -106.496188 0.237669 BFGS: 26 21:22:56 -106.500261 0.287362 BFGS: 27 21:22:56 -106.506828 0.333830 BFGS: 28 21:22:56 -106.513796 0.363049 BFGS: 29 21:22:56 -106.521336 0.385451 BFGS: 30 21:22:56 -106.529321 0.410562 BFGS: 31 21:22:56 -106.537606 0.443721 BFGS: 32 21:22:56 -106.546004 0.474919 BFGS: 33 21:22:56 -106.554681 0.504057 BFGS: 34 21:22:56 -106.563788 0.530701 BFGS: 35 21:22:57 -106.573447 0.554474 BFGS: 36 21:22:57 -106.583757 0.575143 BFGS: 37 21:22:57 -106.594785 0.592629 BFGS: 38 21:22:57 -106.606577 0.606976 BFGS: 39 21:22:57 -106.619154 0.618317 BFGS: 40 21:22:57 -106.632518 0.626836 BFGS: 41 21:22:57 -106.646664 0.632746 BFGS: 42 21:22:57 -106.661575 0.636267 BFGS: 43 21:22:57 -106.677231 0.637617 BFGS: 44 21:22:57 -106.693608 0.636999 BFGS: 45 21:22:57 -106.710685 0.634607 BFGS: 46 21:22:57 -106.728438 0.630613 BFGS: 47 21:22:57 -106.746848 0.625176 BFGS: 48 21:22:58 -106.765894 0.618441 BFGS: 49 21:22:58 -106.785559 0.613445 BFGS: 50 21:22:58 -106.805830 0.618171 BFGS: 51 21:22:58 -106.826694 0.622620 BFGS: 52 21:22:58 -106.848140 0.626833 BFGS: 53 21:22:58 -106.870161 0.630852 BFGS: 54 21:22:58 -106.892753 0.634714 BFGS: 55 21:22:58 -106.915911 0.638455 BFGS: 56 21:22:58 -106.939635 0.642112 BFGS: 57 21:22:58 -106.963926 0.645717 BFGS: 58 21:22:58 -106.988788 0.649302 BFGS: 59 21:22:58 -107.014227 0.652901 BFGS: 60 21:22:58 -107.040249 0.656544 BFGS: 61 21:22:59 -107.066865 0.660265 BFGS: 62 21:22:59 -107.094087 0.664092 BFGS: 63 21:22:59 -107.121928 0.668059 BFGS: 64 21:22:59 -107.150406 0.672197 BFGS: 65 21:22:59 -107.179538 0.676539 BFGS: 66 21:22:59 -107.209346 0.681118 BFGS: 67 21:22:59 -107.239852 0.685966 BFGS: 68 21:22:59 -107.271082 0.691121 BFGS: 69 21:22:59 -107.303065 0.696616 BFGS: 70 21:22:59 -107.335830 0.702490 BFGS: 71 21:22:59 -107.369411 0.708781 BFGS: 72 21:22:59 -107.403845 0.715528 BFGS: 73 21:23:00 -107.439171 0.722774 BFGS: 74 21:23:00 -107.475432 0.730562 BFGS: 75 21:23:00 -107.512673 0.738936 BFGS: 76 21:23:00 -107.550943 0.747944 BFGS: 77 21:23:00 -107.590296 0.757635 BFGS: 78 21:23:00 -107.630789 0.768059 BFGS: 79 21:23:00 -107.672482 0.779268 BFGS: 80 21:23:00 -107.715442 0.791320 BFGS: 81 21:23:00 -107.759738 0.804269 BFGS: 82 21:23:00 -107.805444 0.818176 BFGS: 83 21:23:00 -107.852641 0.833100 BFGS: 84 21:23:00 -107.901413 0.849105 BFGS: 85 21:23:00 -107.951852 0.866254 BFGS: 86 21:23:01 -108.004053 0.884614 BFGS: 87 21:23:01 -108.058119 0.904250 BFGS: 88 21:23:01 -108.114158 0.925231 BFGS: 89 21:23:01 -108.172287 0.947624 BFGS: 90 21:23:01 -108.232625 0.971496 BFGS: 91 21:23:01 -108.295303 0.996913 BFGS: 92 21:23:01 -108.360454 1.023942 BFGS: 93 21:23:01 -108.428223 1.052642 BFGS: 94 21:23:01 -108.498757 1.083073 BFGS: 95 21:23:01 -108.572214 1.115288 BFGS: 96 21:23:01 -108.648757 1.149334 BFGS: 97 21:23:01 -108.728554 1.185251 BFGS: 98 21:23:01 -108.811780 1.223067 BFGS: 99 21:23:02 -108.898617 1.262801 BFGS: 100 21:23:02 -108.989248 1.304455 BFGS: 101 21:23:02 -109.083863 1.348016 BFGS: 102 21:23:02 -109.182649 1.393448 BFGS: 103 21:23:02 -109.285797 1.440693 BFGS: 104 21:23:02 -109.393494 1.489666 BFGS: 105 21:23:02 -109.505923 1.540249 BFGS: 106 21:23:02 -109.623258 1.592290 BFGS: 107 21:23:02 -109.745663 1.645595 BFGS: 108 21:23:02 -109.873284 1.699924 BFGS: 109 21:23:02 -110.006248 1.754989 BFGS: 110 21:23:02 -110.144655 1.810440 BFGS: 111 21:23:03 -110.288572 1.865872 BFGS: 112 21:23:03 -110.438028 1.920810 BFGS: 113 21:23:03 -110.593006 1.974711 BFGS: 114 21:23:03 -110.753433 2.026960 BFGS: 115 21:23:03 -110.919180 2.076867 BFGS: 116 21:23:03 -111.090046 2.123670 BFGS: 117 21:23:03 -111.265762 2.166538 BFGS: 118 21:23:03 -111.445983 2.204582 BFGS: 119 21:23:03 -111.630292 2.236872 BFGS: 120 21:23:03 -111.818211 2.262465 BFGS: 121 21:23:03 -112.009221 2.280456 BFGS: 122 21:23:03 -112.202829 2.290097 BFGS: 123 21:23:03 -112.399186 2.291925 BFGS: 124 21:23:04 -112.596595 2.283397 BFGS: 125 21:23:04 -112.793619 2.262851 BFGS: 126 21:23:04 -112.989007 2.229069 BFGS: 127 21:23:04 -113.181457 2.180939 BFGS: 128 21:23:04 -113.369622 2.117458 BFGS: 129 21:23:04 -113.552142 2.037749 BFGS: 130 21:23:04 -113.727672 1.941088 BFGS: 131 21:23:04 -113.894943 1.826931 BFGS: 132 21:23:04 -114.052807 1.694923 BFGS: 133 21:23:04 -114.187627 1.559453 BFGS: 134 21:23:04 -114.302815 1.424108 BFGS: 135 21:23:04 -114.401779 1.291426 BFGS: 136 21:23:05 -114.487565 1.163268 BFGS: 137 21:23:05 -114.562794 1.040938 BFGS: 138 21:23:05 -114.629665 1.037848 BFGS: 139 21:23:05 -114.689987 1.087114 BFGS: 140 21:23:05 -114.745231 1.129678 BFGS: 141 21:23:05 -114.796572 1.165795 BFGS: 142 21:23:05 -114.844944 1.195969 BFGS: 143 21:23:05 -114.891079 1.220849 BFGS: 144 21:23:05 -114.935552 1.241164 BFGS: 145 21:23:05 -114.978806 1.257674 BFGS: 146 21:23:05 -115.021192 1.271135 BFGS: 147 21:23:05 -115.062983 1.282279 BFGS: 148 21:23:06 -115.104398 1.291798 BFGS: 149 21:23:06 -115.145619 1.300334 BFGS: 150 21:23:06 -115.186798 1.308477 BFGS: 151 21:23:06 -115.228072 1.316763 BFGS: 152 21:23:06 -115.269569 1.325678 BFGS: 153 21:23:06 -115.311410 1.335659 BFGS: 154 21:23:06 -115.353714 1.347105 BFGS: 155 21:23:06 -115.396587 1.360400 BFGS: 156 21:23:06 -115.440075 1.375975 BFGS: 157 21:23:06 -115.485551 1.392100 BFGS: 158 21:23:06 -115.534554 1.407305 BFGS: 159 21:23:06 -115.588487 1.421104 BFGS: 160 21:23:06 -115.648987 1.433500 BFGS: 161 21:23:07 -115.718199 1.444760 BFGS: 162 21:23:07 -115.798906 1.455063 BFGS: 163 21:23:07 -115.894147 1.463645 BFGS: 164 21:23:07 -116.005252 1.467472 BFGS: 165 21:23:07 -116.127867 1.463188 BFGS: 166 21:23:07 -116.251066 1.455829 BFGS: 167 21:23:07 -116.368602 1.453126 BFGS: 168 21:23:07 -116.480679 1.453872 BFGS: 169 21:23:07 -116.588154 1.452835 BFGS: 170 21:23:07 -116.690276 1.441775 BFGS: 171 21:23:07 -116.784874 1.420876 BFGS: 172 21:23:07 -116.871791 1.395395 BFGS: 173 21:23:07 -116.952348 1.366871 BFGS: 174 21:23:08 -117.027563 1.335927 BFGS: 175 21:23:08 -117.098155 1.302997 BFGS: 176 21:23:08 -117.164657 1.268423 BFGS: 177 21:23:08 -117.227477 1.232505 BFGS: 178 21:23:08 -117.286937 1.195507 BFGS: 179 21:23:08 -117.343298 1.157671 BFGS: 180 21:23:08 -117.396778 1.119215 BFGS: 181 21:23:08 -117.447562 1.080339 BFGS: 182 21:23:08 -117.495810 1.041220 BFGS: 183 21:23:08 -117.541662 1.002020 BFGS: 184 21:23:08 -117.585245 0.962879 BFGS: 185 21:23:08 -117.626674 0.923923 BFGS: 186 21:23:08 -117.666053 0.885257 BFGS: 187 21:23:09 -117.703480 0.846974 BFGS: 188 21:23:09 -117.739044 0.809157 BFGS: 189 21:23:09 -117.772829 0.771871 BFGS: 190 21:23:09 -117.804917 0.735175 BFGS: 191 21:23:09 -117.835381 0.699115 BFGS: 192 21:23:09 -117.864293 0.663726 BFGS: 193 21:23:09 -117.891720 0.629040 BFGS: 194 21:23:09 -117.917729 0.595081 BFGS: 195 21:23:09 -117.942378 0.561868 BFGS: 196 21:23:09 -117.965729 0.529416 BFGS: 197 21:23:09 -117.987836 0.497732 BFGS: 198 21:23:09 -118.008755 0.466825 BFGS: 199 21:23:09 -118.028536 0.436699 BFGS: 200 21:23:10 -118.047230 0.407362 BFGS: 201 21:23:10 -118.064884 0.378818 BFGS: 202 21:23:10 -118.081546 0.351073 BFGS: 203 21:23:10 -118.097259 0.324137 BFGS: 204 21:23:10 -118.112068 0.298022 BFGS: 205 21:23:10 -118.126014 0.272746 BFGS: 206 21:23:10 -118.139138 0.248339 BFGS: 207 21:23:10 -118.151481 0.224841 BFGS: 208 21:23:10 -118.163080 0.215722 BFGS: 209 21:23:10 -118.173973 0.207033 BFGS: 210 21:23:10 -118.184198 0.198514 BFGS: 211 21:23:10 -118.193791 0.190165 BFGS: 212 21:23:10 -118.202786 0.181983 BFGS: 213 21:23:11 -118.211218 0.173968 BFGS: 214 21:23:11 -118.219121 0.166119 BFGS: 215 21:23:11 -118.226528 0.158434 BFGS: 216 21:23:11 -118.233470 0.150912 BFGS: 217 21:23:11 -118.239979 0.143552 BFGS: 218 21:23:11 -118.246084 0.136352 BFGS: 219 21:23:11 -118.251815 0.129310 BFGS: 220 21:23:11 -118.257200 0.122426 BFGS: 221 21:23:11 -118.262266 0.115698 BFGS: 222 21:23:11 -118.267038 0.109124 BFGS: 223 21:23:11 -118.271541 0.117538 BFGS: 224 21:23:11 -118.275798 0.126844 BFGS: 225 21:23:11 -118.279830 0.135811 BFGS: 226 21:23:11 -118.283657 0.144269 BFGS: 227 21:23:12 -118.287298 0.152089 BFGS: 228 21:23:12 -118.290768 0.159173 BFGS: 229 21:23:12 -118.294082 0.165443 BFGS: 230 21:23:12 -118.297254 0.170831 BFGS: 231 21:23:12 -118.300294 0.175281 BFGS: 232 21:23:12 -118.303212 0.178740 BFGS: 233 21:23:12 -118.306016 0.181158 BFGS: 234 21:23:12 -118.308712 0.182486 BFGS: 235 21:23:12 -118.311302 0.182673 BFGS: 236 21:23:12 -118.313790 0.181663 BFGS: 237 21:23:12 -118.316177 0.179394 BFGS: 238 21:23:12 -118.318460 0.175792 BFGS: 239 21:23:12 -118.320636 0.170765 BFGS: 240 21:23:13 -118.322700 0.164197 BFGS: 241 21:23:13 -118.324645 0.155934 BFGS: 242 21:23:13 -118.326459 0.145758 BFGS: 243 21:23:13 -118.328128 0.133349 BFGS: 244 21:23:13 -118.329635 0.118186 BFGS: 245 21:23:13 -118.330953 0.099313 BFGS: 246 21:23:13 -118.332042 0.074526 BFGS: 247 21:23:13 -118.332785 0.038244 BFGS: 248 21:23:13 -118.333067 0.025224 BFGS: 249 21:23:13 -118.333610 0.006552 BFGS: 250 21:23:13 -118.333846 0.004333 BFGS: 251 21:23:13 -118.333902 0.004753 BFGS: 252 21:23:13 -118.333904 0.002773 BFGS: 253 21:23:14 -118.333905 0.001386 BFGS: 254 21:23:14 -118.333905 0.000820 BFGS: 255 21:23:14 -118.333905 0.000459 BFGS: 256 21:23:14 -118.333905 0.000332 BFGS: 257 21:23:14 -118.333905 0.000146 BFGS: 258 21:23:14 -118.333905 0.000046 BFGS: 259 21:23:14 -118.333905 0.000010 BFGS: 260 21:23:14 -118.333905 0.000001 BFGS: 261 21:23:14 -118.333905 0.000000 BFGS: 262 21:23:14 -118.333905 0.000000 BFGS: 263 21:23:14 -118.333905 0.000000 BFGS: 264 21:23:14 -118.333905 0.000000 BFGS: 265 21:23:14 -118.333905 0.000000 BFGS: 266 21:23:15 -118.333905 0.000000 Minimization converged after 266 steps. Maximum force component: 1.0069550415714447e-08 eV/Angstrom Maximum stress component: 2.6854145050769227e-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([[4.911141555928452, 2.0713750556134757e-36, 0.0], [3.527179533954434e-36, 7.336716849482952, 0.0], [0.0, 0.0, 4.253173349216031]]) forces = [[ 2.42137973e-30 1.46952028e-31 -1.00695504e-08] [ 2.42137973e-30 1.44691227e-30 -1.00695504e-08] [-4.60062149e-30 5.65200107e-31 1.00695504e-08] [-3.87420757e-30 3.61728068e-31 1.00695504e-08] [-1.93710379e-30 -8.17013401e-67 1.00695504e-08] [-1.45282784e-30 -1.01736019e-31 1.00695504e-08] [ 9.68551893e-31 3.61728068e-31 -1.00695504e-08] [-1.93710379e-30 2.93904056e-31 -1.00695504e-08] [-3.51445571e-46 -7.31025062e-10 3.36216976e-09] [-6.05344933e-32 7.31025062e-10 3.36216976e-09] [ 3.02672467e-32 -7.31025062e-10 -3.36216976e-09] [-3.02672467e-32 7.31025062e-10 -3.36216976e-09] [-3.51445571e-46 -7.31025062e-10 3.36216976e-09] [ 3.51445571e-46 7.31025062e-10 3.36216976e-09] [-3.51445571e-46 -7.31025062e-10 -3.36216976e-09] [ 3.51445571e-46 7.31025062e-10 -3.36216976e-09]] stress = [8.25390253e-11 3.64668699e-12 2.68541451e-10 0.00000000e+00 0.00000000e+00 4.27608434e-35] energy per atom = -7.395869083830111 =============================================== 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.