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 15:38:26 -112.223696 4.778254 BFGS: 1 15:38:26 -113.351324 3.112719 BFGS: 2 15:38:26 -114.243428 1.427165 BFGS: 3 15:38:26 -114.703870 1.086032 BFGS: 4 15:38:26 -114.915017 1.026519 BFGS: 5 15:38:26 -115.055992 1.078496 BFGS: 6 15:38:27 -115.183582 1.174746 BFGS: 7 15:38:27 -115.307832 1.219861 BFGS: 8 15:38:27 -115.478017 1.298312 BFGS: 9 15:38:27 -115.625631 1.494805 BFGS: 10 15:38:27 -115.775737 1.561782 BFGS: 11 15:38:27 -115.921508 1.546296 BFGS: 12 15:38:27 -116.058880 1.475431 BFGS: 13 15:38:27 -116.185257 1.366420 BFGS: 14 15:38:27 -116.298986 1.229424 BFGS: 15 15:38:27 -116.398890 1.123749 BFGS: 16 15:38:27 -116.484434 1.089819 BFGS: 17 15:38:27 -116.556034 1.054686 BFGS: 18 15:38:27 -116.615467 1.019185 BFGS: 19 15:38:27 -116.665928 0.984576 BFGS: 20 15:38:27 -116.711261 0.952154 BFGS: 21 15:38:27 -116.754561 0.922662 BFGS: 22 15:38:27 -116.797395 0.896094 BFGS: 23 15:38:27 -116.840102 0.871975 BFGS: 24 15:38:27 -116.882442 0.849704 BFGS: 25 15:38:27 -116.924051 0.828751 BFGS: 26 15:38:27 -116.964661 0.808725 BFGS: 27 15:38:27 -117.004150 0.789362 BFGS: 28 15:38:27 -117.042523 0.770499 BFGS: 29 15:38:27 -117.079859 0.752042 BFGS: 30 15:38:27 -117.116272 0.741789 BFGS: 31 15:38:27 -117.151884 0.774411 BFGS: 32 15:38:27 -117.186801 0.801178 BFGS: 33 15:38:27 -117.221117 0.822809 BFGS: 34 15:38:27 -117.254902 0.839905 BFGS: 35 15:38:27 -117.288211 0.852967 BFGS: 36 15:38:27 -117.321083 0.862420 BFGS: 37 15:38:27 -117.353542 0.868626 BFGS: 38 15:38:27 -117.385603 0.871897 BFGS: 39 15:38:27 -117.417268 0.872507 BFGS: 40 15:38:27 -117.448537 0.870695 BFGS: 41 15:38:27 -117.479401 0.866680 BFGS: 42 15:38:27 -117.509846 0.860655 BFGS: 43 15:38:27 -117.539857 0.852801 BFGS: 44 15:38:27 -117.569415 0.843280 BFGS: 45 15:38:27 -117.598501 0.832248 BFGS: 46 15:38:27 -117.627094 0.819844 BFGS: 47 15:38:27 -117.655173 0.806205 BFGS: 48 15:38:27 -117.682718 0.791455 BFGS: 49 15:38:27 -117.709709 0.775713 BFGS: 50 15:38:27 -117.736127 0.759093 BFGS: 51 15:38:27 -117.761955 0.741699 BFGS: 52 15:38:27 -117.787179 0.723633 BFGS: 53 15:38:27 -117.811785 0.704987 BFGS: 54 15:38:27 -117.835761 0.685851 BFGS: 55 15:38:27 -117.859098 0.666309 BFGS: 56 15:38:27 -117.881788 0.646437 BFGS: 57 15:38:27 -117.903826 0.626308 BFGS: 58 15:38:27 -117.925208 0.605990 BFGS: 59 15:38:27 -117.945933 0.585545 BFGS: 60 15:38:27 -117.966001 0.565032 BFGS: 61 15:38:27 -117.985413 0.544507 BFGS: 62 15:38:27 -118.004172 0.524018 BFGS: 63 15:38:27 -118.022283 0.503613 BFGS: 64 15:38:27 -118.039753 0.483333 BFGS: 65 15:38:27 -118.056587 0.463217 BFGS: 66 15:38:27 -118.072793 0.443300 BFGS: 67 15:38:27 -118.088382 0.423613 BFGS: 68 15:38:27 -118.103361 0.404186 BFGS: 69 15:38:27 -118.117742 0.385044 BFGS: 70 15:38:27 -118.131535 0.366212 BFGS: 71 15:38:27 -118.144752 0.347709 BFGS: 72 15:38:27 -118.157403 0.329556 BFGS: 73 15:38:27 -118.169501 0.311769 BFGS: 74 15:38:27 -118.181058 0.294363 BFGS: 75 15:38:27 -118.192085 0.277352 BFGS: 76 15:38:27 -118.202596 0.265383 BFGS: 77 15:38:27 -118.212603 0.258291 BFGS: 78 15:38:27 -118.222117 0.250995 BFGS: 79 15:38:27 -118.231151 0.243507 BFGS: 80 15:38:27 -118.239718 0.235840 BFGS: 81 15:38:27 -118.247829 0.228006 BFGS: 82 15:38:27 -118.255496 0.220016 BFGS: 83 15:38:27 -118.262731 0.211880 BFGS: 84 15:38:27 -118.269546 0.203609 BFGS: 85 15:38:27 -118.275952 0.195212 BFGS: 86 15:38:27 -118.281960 0.186701 BFGS: 87 15:38:27 -118.287580 0.178083 BFGS: 88 15:38:27 -118.292825 0.169368 BFGS: 89 15:38:27 -118.297704 0.160565 BFGS: 90 15:38:27 -118.302228 0.151681 BFGS: 91 15:38:27 -118.306406 0.142725 BFGS: 92 15:38:27 -118.310249 0.133705 BFGS: 93 15:38:27 -118.313767 0.124626 BFGS: 94 15:38:27 -118.316968 0.115497 BFGS: 95 15:38:27 -118.319862 0.106322 BFGS: 96 15:38:27 -118.322457 0.097109 BFGS: 97 15:38:27 -118.324764 0.087863 BFGS: 98 15:38:27 -118.326789 0.078588 BFGS: 99 15:38:27 -118.328542 0.069288 BFGS: 100 15:38:27 -118.330031 0.059967 BFGS: 101 15:38:27 -118.331263 0.050627 BFGS: 102 15:38:27 -118.332248 0.041267 BFGS: 103 15:38:27 -118.332992 0.031884 BFGS: 104 15:38:27 -118.333504 0.022469 BFGS: 105 15:38:27 -118.333792 0.016444 BFGS: 106 15:38:27 -118.333870 0.015206 BFGS: 107 15:38:27 -118.333877 0.013239 BFGS: 108 15:38:27 -118.333900 0.002975 BFGS: 109 15:38:27 -118.333903 0.003149 BFGS: 110 15:38:27 -118.333904 0.003235 BFGS: 111 15:38:27 -118.333904 0.003009 BFGS: 112 15:38:27 -118.333905 0.002101 BFGS: 113 15:38:27 -118.333905 0.001104 BFGS: 114 15:38:27 -118.333905 0.000669 BFGS: 115 15:38:27 -118.333905 0.000411 BFGS: 116 15:38:27 -118.333905 0.000127 BFGS: 117 15:38:27 -118.333905 0.000026 BFGS: 118 15:38:27 -118.333905 0.000006 BFGS: 119 15:38:27 -118.333905 0.000001 BFGS: 120 15:38:27 -118.333905 0.000000 BFGS: 121 15:38:27 -118.333905 0.000000 BFGS: 122 15:38:27 -118.333905 0.000000 BFGS: 123 15:38:27 -118.333905 0.000000 Minimization converged after 123 steps. Maximum force component: 4.717037760393339e-09 eV/Angstrom Maximum stress component: 4.627338756875848e-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([[4.911141555908209, -6.090585567257412e-38, 0.0], [7.516040316154777e-36, 7.336716849264994, 0.0], [0.0, 0.0, 4.253173348985056]]) forces = [[ 9.68551893e-31 1.80864034e-31 -4.71703776e-09] [ 3.38993163e-30 -1.80864034e-31 -4.71703776e-09] [ 3.14779365e-30 -1.35648026e-31 4.71703776e-09] [ 4.84275947e-30 1.80864034e-31 4.71703776e-09] [-7.26413920e-31 9.00867158e-69 4.71703776e-09] [-1.38963524e-67 -1.35648026e-31 4.71703776e-09] [ 3.87420757e-30 1.80864034e-31 -4.71703776e-09] [-4.35848352e-30 1.35648026e-31 -4.71703776e-09] [ 2.65321872e-46 2.58991619e-10 1.63979164e-10] [-2.65321872e-46 -2.58991619e-10 1.63979164e-10] [ 2.65321872e-46 2.58991619e-10 -1.63979164e-10] [-2.65321872e-46 -2.58991619e-10 -1.63979164e-10] [ 6.05344933e-32 2.58991619e-10 1.63979164e-10] [-1.21068987e-31 -2.58991619e-10 1.63979164e-10] [ 1.21068987e-31 2.58991619e-10 -1.63979164e-10] [-6.05344933e-32 -2.58991619e-10 -1.63979164e-10]] stress = [ 3.28060689e-11 -6.68465563e-12 -4.62733876e-11 0.00000000e+00 0.00000000e+00 -1.06902108e-35] energy per atom = -7.395869083830113 =============================================== ==== 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 15:38:32 -101.176566 12.873753 BFGS: 1 15:38:32 -104.528160 2.177135 BFGS: 2 15:38:32 -105.134490 1.527274 BFGS: 3 15:38:32 -105.512025 1.286581 BFGS: 4 15:38:32 -105.624206 1.286984 BFGS: 5 15:38:32 -105.712746 1.245462 BFGS: 6 15:38:32 -105.794434 1.186699 BFGS: 7 15:38:32 -105.876000 1.120138 BFGS: 8 15:38:32 -105.956725 1.049342 BFGS: 9 15:38:32 -106.035009 0.975952 BFGS: 10 15:38:32 -106.109334 0.908981 BFGS: 11 15:38:32 -106.178400 0.860962 BFGS: 12 15:38:32 -106.241128 0.790537 BFGS: 13 15:38:32 -106.296624 0.701371 BFGS: 14 15:38:32 -106.344169 0.596077 BFGS: 15 15:38:32 -106.383233 0.503369 BFGS: 16 15:38:32 -106.413510 0.418186 BFGS: 17 15:38:32 -106.435019 0.330046 BFGS: 18 15:38:32 -106.448370 0.335906 BFGS: 19 15:38:32 -106.455451 0.368483 BFGS: 20 15:38:32 -106.460742 0.347890 BFGS: 21 15:38:32 -106.475660 0.263325 BFGS: 22 15:38:32 -106.485822 0.236495 BFGS: 23 15:38:32 -106.491929 0.156496 BFGS: 24 15:38:32 -106.493953 0.197778 BFGS: 25 15:38:32 -106.496188 0.237669 BFGS: 26 15:38:32 -106.500261 0.287362 BFGS: 27 15:38:32 -106.506828 0.333830 BFGS: 28 15:38:32 -106.513796 0.363049 BFGS: 29 15:38:32 -106.521336 0.385451 BFGS: 30 15:38:32 -106.529321 0.410562 BFGS: 31 15:38:32 -106.537606 0.443721 BFGS: 32 15:38:32 -106.546004 0.474919 BFGS: 33 15:38:32 -106.554681 0.504057 BFGS: 34 15:38:32 -106.563788 0.530701 BFGS: 35 15:38:32 -106.573447 0.554474 BFGS: 36 15:38:32 -106.583757 0.575143 BFGS: 37 15:38:32 -106.594785 0.592629 BFGS: 38 15:38:32 -106.606577 0.606976 BFGS: 39 15:38:32 -106.619154 0.618317 BFGS: 40 15:38:32 -106.632518 0.626836 BFGS: 41 15:38:32 -106.646664 0.632746 BFGS: 42 15:38:32 -106.661575 0.636267 BFGS: 43 15:38:32 -106.677231 0.637617 BFGS: 44 15:38:32 -106.693608 0.636999 BFGS: 45 15:38:32 -106.710685 0.634607 BFGS: 46 15:38:32 -106.728438 0.630613 BFGS: 47 15:38:32 -106.746848 0.625176 BFGS: 48 15:38:32 -106.765894 0.618441 BFGS: 49 15:38:32 -106.785559 0.613445 BFGS: 50 15:38:32 -106.805830 0.618171 BFGS: 51 15:38:32 -106.826694 0.622620 BFGS: 52 15:38:32 -106.848140 0.626833 BFGS: 53 15:38:32 -106.870161 0.630852 BFGS: 54 15:38:32 -106.892753 0.634714 BFGS: 55 15:38:32 -106.915911 0.638455 BFGS: 56 15:38:32 -106.939635 0.642112 BFGS: 57 15:38:32 -106.963926 0.645717 BFGS: 58 15:38:32 -106.988788 0.649302 BFGS: 59 15:38:32 -107.014227 0.652901 BFGS: 60 15:38:32 -107.040249 0.656544 BFGS: 61 15:38:32 -107.066865 0.660265 BFGS: 62 15:38:32 -107.094087 0.664092 BFGS: 63 15:38:32 -107.121928 0.668059 BFGS: 64 15:38:32 -107.150406 0.672197 BFGS: 65 15:38:32 -107.179538 0.676539 BFGS: 66 15:38:32 -107.209346 0.681118 BFGS: 67 15:38:32 -107.239852 0.685966 BFGS: 68 15:38:32 -107.271082 0.691121 BFGS: 69 15:38:32 -107.303065 0.696616 BFGS: 70 15:38:32 -107.335830 0.702490 BFGS: 71 15:38:32 -107.369411 0.708781 BFGS: 72 15:38:32 -107.403845 0.715528 BFGS: 73 15:38:32 -107.439171 0.722774 BFGS: 74 15:38:32 -107.475432 0.730562 BFGS: 75 15:38:32 -107.512673 0.738936 BFGS: 76 15:38:32 -107.550943 0.747944 BFGS: 77 15:38:32 -107.590296 0.757635 BFGS: 78 15:38:32 -107.630789 0.768059 BFGS: 79 15:38:32 -107.672482 0.779268 BFGS: 80 15:38:32 -107.715442 0.791320 BFGS: 81 15:38:32 -107.759738 0.804269 BFGS: 82 15:38:32 -107.805444 0.818176 BFGS: 83 15:38:32 -107.852641 0.833100 BFGS: 84 15:38:32 -107.901413 0.849105 BFGS: 85 15:38:32 -107.951852 0.866254 BFGS: 86 15:38:32 -108.004053 0.884614 BFGS: 87 15:38:32 -108.058119 0.904250 BFGS: 88 15:38:32 -108.114158 0.925231 BFGS: 89 15:38:33 -108.172287 0.947624 BFGS: 90 15:38:33 -108.232625 0.971496 BFGS: 91 15:38:33 -108.295303 0.996913 BFGS: 92 15:38:33 -108.360454 1.023942 BFGS: 93 15:38:33 -108.428223 1.052642 BFGS: 94 15:38:33 -108.498757 1.083073 BFGS: 95 15:38:33 -108.572214 1.115288 BFGS: 96 15:38:33 -108.648757 1.149334 BFGS: 97 15:38:33 -108.728554 1.185251 BFGS: 98 15:38:33 -108.811780 1.223067 BFGS: 99 15:38:33 -108.898617 1.262801 BFGS: 100 15:38:33 -108.989248 1.304455 BFGS: 101 15:38:33 -109.083863 1.348016 BFGS: 102 15:38:33 -109.182649 1.393448 BFGS: 103 15:38:33 -109.285797 1.440693 BFGS: 104 15:38:33 -109.393494 1.489666 BFGS: 105 15:38:33 -109.505923 1.540249 BFGS: 106 15:38:33 -109.623258 1.592290 BFGS: 107 15:38:33 -109.745663 1.645595 BFGS: 108 15:38:33 -109.873284 1.699924 BFGS: 109 15:38:33 -110.006248 1.754989 BFGS: 110 15:38:33 -110.144655 1.810440 BFGS: 111 15:38:33 -110.288572 1.865872 BFGS: 112 15:38:33 -110.438028 1.920810 BFGS: 113 15:38:33 -110.593006 1.974711 BFGS: 114 15:38:33 -110.753433 2.026960 BFGS: 115 15:38:33 -110.919180 2.076867 BFGS: 116 15:38:33 -111.090046 2.123670 BFGS: 117 15:38:33 -111.265762 2.166538 BFGS: 118 15:38:33 -111.445983 2.204582 BFGS: 119 15:38:33 -111.630292 2.236872 BFGS: 120 15:38:33 -111.818211 2.262465 BFGS: 121 15:38:33 -112.009221 2.280456 BFGS: 122 15:38:33 -112.202829 2.290097 BFGS: 123 15:38:33 -112.399186 2.291925 BFGS: 124 15:38:33 -112.596595 2.283397 BFGS: 125 15:38:33 -112.793619 2.262851 BFGS: 126 15:38:33 -112.989007 2.229069 BFGS: 127 15:38:33 -113.181457 2.180939 BFGS: 128 15:38:33 -113.369622 2.117458 BFGS: 129 15:38:33 -113.552142 2.037749 BFGS: 130 15:38:33 -113.727672 1.941088 BFGS: 131 15:38:33 -113.894943 1.826931 BFGS: 132 15:38:33 -114.052807 1.694923 BFGS: 133 15:38:33 -114.187627 1.559453 BFGS: 134 15:38:33 -114.302815 1.424108 BFGS: 135 15:38:33 -114.401779 1.291426 BFGS: 136 15:38:33 -114.487565 1.163268 BFGS: 137 15:38:33 -114.562794 1.040938 BFGS: 138 15:38:33 -114.629665 1.037848 BFGS: 139 15:38:33 -114.689987 1.087114 BFGS: 140 15:38:33 -114.745231 1.129678 BFGS: 141 15:38:33 -114.796572 1.165795 BFGS: 142 15:38:33 -114.844944 1.195969 BFGS: 143 15:38:33 -114.891079 1.220849 BFGS: 144 15:38:33 -114.935552 1.241164 BFGS: 145 15:38:33 -114.978806 1.257674 BFGS: 146 15:38:33 -115.021192 1.271135 BFGS: 147 15:38:33 -115.062983 1.282279 BFGS: 148 15:38:33 -115.104398 1.291798 BFGS: 149 15:38:33 -115.145619 1.300334 BFGS: 150 15:38:33 -115.186798 1.308477 BFGS: 151 15:38:33 -115.228072 1.316763 BFGS: 152 15:38:33 -115.269569 1.325678 BFGS: 153 15:38:33 -115.311410 1.335659 BFGS: 154 15:38:33 -115.353714 1.347105 BFGS: 155 15:38:33 -115.396587 1.360400 BFGS: 156 15:38:33 -115.440075 1.375975 BFGS: 157 15:38:33 -115.485551 1.392100 BFGS: 158 15:38:33 -115.534554 1.407305 BFGS: 159 15:38:33 -115.588487 1.421104 BFGS: 160 15:38:33 -115.648987 1.433500 BFGS: 161 15:38:33 -115.718199 1.444760 BFGS: 162 15:38:33 -115.798906 1.455063 BFGS: 163 15:38:33 -115.894147 1.463645 BFGS: 164 15:38:33 -116.005252 1.467472 BFGS: 165 15:38:33 -116.127867 1.463188 BFGS: 166 15:38:33 -116.251066 1.455829 BFGS: 167 15:38:33 -116.368602 1.453126 BFGS: 168 15:38:33 -116.480679 1.453872 BFGS: 169 15:38:33 -116.588154 1.452835 BFGS: 170 15:38:33 -116.690276 1.441775 BFGS: 171 15:38:33 -116.784874 1.420876 BFGS: 172 15:38:33 -116.871791 1.395395 BFGS: 173 15:38:33 -116.952348 1.366871 BFGS: 174 15:38:33 -117.027563 1.335927 BFGS: 175 15:38:33 -117.098155 1.302997 BFGS: 176 15:38:33 -117.164657 1.268423 BFGS: 177 15:38:33 -117.227477 1.232505 BFGS: 178 15:38:33 -117.286937 1.195507 BFGS: 179 15:38:33 -117.343298 1.157671 BFGS: 180 15:38:33 -117.396778 1.119215 BFGS: 181 15:38:33 -117.447562 1.080339 BFGS: 182 15:38:33 -117.495810 1.041220 BFGS: 183 15:38:33 -117.541662 1.002020 BFGS: 184 15:38:33 -117.585245 0.962879 BFGS: 185 15:38:33 -117.626674 0.923923 BFGS: 186 15:38:33 -117.666053 0.885257 BFGS: 187 15:38:33 -117.703480 0.846974 BFGS: 188 15:38:33 -117.739044 0.809157 BFGS: 189 15:38:33 -117.772829 0.771871 BFGS: 190 15:38:33 -117.804917 0.735175 BFGS: 191 15:38:33 -117.835381 0.699115 BFGS: 192 15:38:33 -117.864293 0.663726 BFGS: 193 15:38:33 -117.891720 0.629040 BFGS: 194 15:38:33 -117.917729 0.595081 BFGS: 195 15:38:33 -117.942378 0.561868 BFGS: 196 15:38:33 -117.965729 0.529416 BFGS: 197 15:38:33 -117.987836 0.497732 BFGS: 198 15:38:33 -118.008755 0.466825 BFGS: 199 15:38:33 -118.028536 0.436699 BFGS: 200 15:38:33 -118.047230 0.407362 BFGS: 201 15:38:33 -118.064884 0.378818 BFGS: 202 15:38:33 -118.081546 0.351073 BFGS: 203 15:38:33 -118.097259 0.324137 BFGS: 204 15:38:33 -118.112068 0.298022 BFGS: 205 15:38:33 -118.126014 0.272746 BFGS: 206 15:38:33 -118.139138 0.248339 BFGS: 207 15:38:33 -118.151481 0.224841 BFGS: 208 15:38:33 -118.163080 0.215722 BFGS: 209 15:38:33 -118.173973 0.207033 BFGS: 210 15:38:33 -118.184198 0.198514 BFGS: 211 15:38:33 -118.193791 0.190165 BFGS: 212 15:38:33 -118.202786 0.181983 BFGS: 213 15:38:33 -118.211218 0.173968 BFGS: 214 15:38:33 -118.219121 0.166119 BFGS: 215 15:38:33 -118.226528 0.158434 BFGS: 216 15:38:33 -118.233470 0.150912 BFGS: 217 15:38:33 -118.239979 0.143552 BFGS: 218 15:38:33 -118.246084 0.136352 BFGS: 219 15:38:33 -118.251815 0.129310 BFGS: 220 15:38:33 -118.257200 0.122426 BFGS: 221 15:38:33 -118.262266 0.115698 BFGS: 222 15:38:33 -118.267038 0.109124 BFGS: 223 15:38:33 -118.271541 0.117538 BFGS: 224 15:38:33 -118.275798 0.126844 BFGS: 225 15:38:33 -118.279830 0.135811 BFGS: 226 15:38:33 -118.283657 0.144269 BFGS: 227 15:38:33 -118.287298 0.152089 BFGS: 228 15:38:33 -118.290768 0.159173 BFGS: 229 15:38:33 -118.294082 0.165443 BFGS: 230 15:38:34 -118.297254 0.170831 BFGS: 231 15:38:34 -118.300294 0.175281 BFGS: 232 15:38:34 -118.303212 0.178740 BFGS: 233 15:38:34 -118.306016 0.181158 BFGS: 234 15:38:34 -118.308712 0.182486 BFGS: 235 15:38:34 -118.311302 0.182673 BFGS: 236 15:38:34 -118.313790 0.181663 BFGS: 237 15:38:34 -118.316177 0.179394 BFGS: 238 15:38:34 -118.318460 0.175792 BFGS: 239 15:38:34 -118.320636 0.170765 BFGS: 240 15:38:34 -118.322700 0.164197 BFGS: 241 15:38:34 -118.324645 0.155934 BFGS: 242 15:38:34 -118.326459 0.145758 BFGS: 243 15:38:34 -118.328128 0.133349 BFGS: 244 15:38:34 -118.329635 0.118186 BFGS: 245 15:38:34 -118.330953 0.099313 BFGS: 246 15:38:34 -118.332042 0.074526 BFGS: 247 15:38:34 -118.332785 0.038244 BFGS: 248 15:38:34 -118.333067 0.025224 BFGS: 249 15:38:34 -118.333610 0.006552 BFGS: 250 15:38:34 -118.333846 0.004333 BFGS: 251 15:38:34 -118.333902 0.004753 BFGS: 252 15:38:34 -118.333904 0.002773 BFGS: 253 15:38:34 -118.333905 0.001386 BFGS: 254 15:38:34 -118.333905 0.000820 BFGS: 255 15:38:34 -118.333905 0.000459 BFGS: 256 15:38:34 -118.333905 0.000332 BFGS: 257 15:38:34 -118.333905 0.000146 BFGS: 258 15:38:34 -118.333905 0.000046 BFGS: 259 15:38:34 -118.333905 0.000010 BFGS: 260 15:38:34 -118.333905 0.000001 BFGS: 261 15:38:34 -118.333905 0.000000 BFGS: 262 15:38:34 -118.333905 0.000000 BFGS: 263 15:38:34 -118.333905 0.000000 BFGS: 264 15:38:34 -118.333905 0.000000 BFGS: 265 15:38:34 -118.333905 0.000000 BFGS: 266 15:38:34 -118.333905 0.000000 Minimization converged after 266 steps. Maximum force component: 1.0069514833066508e-08 eV/Angstrom Maximum stress component: 2.685402200644577e-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, 5.5440650152885495e-36, 0.0], [2.5463040971840887e-36, 7.336716849482952, 0.0], [0.0, 0.0, 4.253173349216031]]) forces = [[ 1.27504086e-67 3.67380070e-31 -1.00695148e-08] [ 1.06540708e-29 3.61728068e-31 -1.00695148e-08] [-2.42137973e-30 -4.52160086e-32 1.00695148e-08] [ 6.27712423e-68 1.80864034e-31 1.00695148e-08] [ 7.26413920e-30 5.42592103e-31 1.00695148e-08] [-3.09936606e-29 -1.80864034e-31 1.00695148e-08] [ 9.68551893e-30 -5.42592103e-31 -1.00695148e-08] [ 5.81131136e-30 -7.00848133e-31 -1.00695148e-08] [-2.53712048e-46 -7.31025590e-10 3.36219624e-09] [ 2.53712048e-46 7.31025590e-10 3.36219624e-09] [-2.53712048e-46 -7.31025590e-10 -3.36219624e-09] [ 2.53712048e-46 7.31025590e-10 -3.36219624e-09] [-2.53712048e-46 -7.31025590e-10 3.36219624e-09] [ 2.53712048e-46 7.31025590e-10 3.36219624e-09] [-2.53712048e-46 -7.31025590e-10 -3.36219624e-09] [ 2.53712048e-46 7.31025590e-10 -3.36219624e-09]] stress = [ 8.25389683e-11 3.64668587e-12 2.68540220e-10 0.00000000e+00 0.00000000e+00 -1.06902108e-35] energy per atom = -7.3958690838301075 =============================================== 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.